id stringlengths 17 20 | image imagewidth (px) 105 2.68k | sdf stringlengths 529 4.88k | smiles stringlengths 6 135 ⌀ | selfies stringlengths 18 740 ⌀ | inchi stringlengths 33 302 ⌀ |
|---|---|---|---|---|---|
2008143913_37_chem | 2008143913_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 14.41975 2.25926 0.00000 0
M V30 2 C 14.43210 3.45679 0.00000 0
M V30 3 C 15.44444 1.66667 0.00000 0
M V30 4 C 15.44444 0.45679 0.00000 0
M V30 5 C 16.45679 2.25926 0.00000 0
M V30 6 C 16.46914 3.45679 0.00000 0
M V30 7 C 12.40741 2.28395 0.00000 0
M V30 8 C 17.46914 0.49383 0.00000 0
M V30 9 C 17.45679 1.66667 0.00000 0
M V30 10 O 17.29630 4.25926 0.00000 0
M V30 11 C 16.44444 -0.12346 0.00000 0
M V30 12 C 13.39506 1.64198 0.00000 0
M V30 13 C 18.56790 2.00000 0.00000 0
M V30 14 C 11.39506 4.06173 0.00000 0
M V30 15 N 10.22222 3.66667 0.00000 0
M V30 16 N 19.12346 1.25926 0.00000 0
M V30 17 C 10.77778 5.12346 0.00000 0
M V30 18 C 12.01235 5.11111 0.00000 0
M V30 19 C 12.39506 3.43210 0.00000 0
M V30 20 C 13.45679 4.03704 0.00000 0
M V30 21 N 18.45679 0.29630 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 2 3 4
M V30 3 1 6 5
M V30 4 1 19 7
M V30 5 1 8 9
M V30 6 2 8 11
M V30 7 1 1 12
M V30 8 1 9 13
M V30 9 1 2 20
M V30 10 1 19 14
M V30 11 1 3 5
M V30 12 2 5 9
M V30 13 1 4 11
M V30 14 1 14 15
M V30 15 1 14 18
M V30 16 1 14 17
M V30 17 1 1 3
M V30 18 1 6 10
M V30 19 2 7 12
M V30 20 2 13 16
M V30 21 2 19 20
M V30 22 1 21 8
M V30 23 1 21 16
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
81.00000
> <Source>
2008143913_37_chem
$$$$
| CC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2CO)cc1 | [C][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][S][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][O][C][=C][Ring1][P] | InChI=1S/C17H19N3O/c1-17(2,18)12-5-3-11(4-6-12)13-7-8-16-14(9-19-20-16)15(13)10-21/h3-9,21H,10,18H2,1-2H3,(H,19,20) | |
2008143913_63_chem | 2008143913_63_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 0 0 0
M V30 BEGIN ATOM
M V30 1 C 15.50617 4.97531 0.00000 0
M V30 2 C 17.53086 4.97531 0.00000 0
M V30 3 N 16.40741 5.77778 0.00000 0
M V30 4 C 11.44444 3.82716 0.00000 0
M V30 5 C 15.50617 3.80247 0.00000 0
M V30 6 C 17.53086 3.83951 0.00000 0
M V30 7 N 10.27160 3.45679 0.00000 0
M V30 8 C 12.46914 3.23457 0.00000 0
M V30 9 C 13.44444 3.82716 0.00000 0
M V30 10 C 14.48148 3.22222 0.00000 0
M V30 11 C 16.50617 3.22222 0.00000 0
M V30 12 C 12.48148 2.04938 0.00000 0
M V30 13 C 14.46914 2.06173 0.00000 0
M V30 14 C 16.50617 2.06173 0.00000 0
M V30 15 C 13.48148 1.46914 0.00000 0
M V30 16 C 15.48148 1.46914 0.00000 0
M V30 17 C 17.51852 1.48148 0.00000 0
M V30 18 C 18.62963 1.81481 0.00000 0
M V30 19 C 15.48148 0.32099 0.00000 0
M V30 20 C 17.50617 0.30864 0.00000 0
M V30 21 N 19.19753 1.08642 0.00000 0
M V30 22 N 18.50617 0.13580 0.00000 0
M V30 23 C 16.51852 -0.28395 0.00000 0
M V30 24 C 10.86420 4.83951 0.00000 0
M V30 25 C 12.06173 4.81481 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 2 2 3
M V30 3 1 4 24
M V30 4 2 1 5
M V30 5 1 2 6
M V30 6 1 4 7
M V30 7 1 4 8
M V30 8 2 8 9
M V30 9 1 9 10
M V30 10 1 5 11
M V30 11 1 8 12
M V30 12 2 10 13
M V30 13 1 13 15
M V30 14 1 13 16
M V30 15 1 14 16
M V30 16 2 14 17
M V30 17 1 17 18
M V30 18 2 16 19
M V30 19 1 17 20
M V30 20 1 21 22
M V30 21 1 20 22
M V30 22 1 19 23
M V30 23 2 20 23
M V30 24 2 6 11
M V30 25 2 12 15
M V30 26 1 4 25
M V30 27 1 11 14
M V30 28 2 18 21
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
81.00000
> <Source>
2008143913_63_chem
$$$$
| CC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2-c2ccncc2)cc1 | [C][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | InChI=1S/C21H20N4/c1-21(2,22)16-5-3-14(4-6-16)17-7-8-19-18(13-24-25-19)20(17)15-9-11-23-12-10-15/h3-13H,22H2,1-2H3,(H,24,25) | |
2008144099_10_chem | 2008144099_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.65217 0.20870 0.00000 0
M V30 2 C 5.27826 -0.41739 0.00000 0
M V30 3 C 6.35652 0.20870 0.00000 0
M V30 4 C 11.97391 0.26957 0.00000 0
M V30 5 C 12.66957 0.26957 0.00000 0
M V30 6 O 10.39130 0.30435 0.00000 0
M V30 7 C 9.15652 0.33043 0.00000 0
M V30 8 C 8.54783 -0.01739 0.00000 0
M V30 9 C 9.79130 -0.02609 0.00000 0
M V30 10 N 7.80870 0.28696 0.00000 0
M V30 11 C 6.73043 -0.40870 0.00000 0
M V30 12 C 10.87826 -0.34783 0.00000 0
M V30 13 C 13.04348 -0.34783 0.00000 0
M V30 14 N 4.50435 -0.30435 0.00000 0
M V30 15 C 7.43478 -0.41739 0.00000 0
M V30 16 C 8.53913 -0.72174 0.00000 0
M V30 17 C 9.78261 -0.74783 0.00000 0
M V30 18 C 11.60000 -0.35652 0.00000 0
M V30 19 N 13.71304 -0.23478 0.00000 0
M V30 20 O 7.81739 -0.86087 0.00000 0
M V30 21 C 5.64348 -1.02609 0.00000 0
M V30 22 C 11.96522 -0.98261 0.00000 0
M V30 23 C 12.66957 -0.98261 0.00000 0
M V30 24 N 10.41739 -0.83478 0.00000 0
M V30 25 C 9.19130 -1.11304 0.00000 0
M V30 26 C 6.38261 -1.02609 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 1 3
M V30 3 1 4 5
M V30 4 2 7 8
M V30 5 1 7 9
M V30 6 1 8 10
M V30 7 1 6 9
M V30 8 1 3 11
M V30 9 1 6 12
M V30 10 2 5 13
M V30 11 1 11 15
M V30 12 1 8 16
M V30 13 2 9 17
M V30 14 1 15 20
M V30 15 2 2 21
M V30 16 1 18 22
M V30 17 1 13 23
M V30 18 1 16 20
M V30 19 1 17 24
M V30 20 2 16 25
M V30 21 1 17 25
M V30 22 1 21 26
M V30 23 2 22 23
M V30 24 2 4 18
M V30 25 2 10 15
M V30 26 2 12 24
M V30 27 2 11 26
M V30 28 1 12 18
M V30 29 1 14 2
M V30 30 1 13 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
115.00000
> <Source>
2008144099_10_chem
$$$$
| Nc1ccc(-c2nc3cc4oc(-c5ccc(N)cc5)nc4cc3o2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][=C][Ring1][S][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | InChI=1S/C20H14N4O2/c21-13-5-1-11(2-6-13)19-23-15-9-18-16(10-17(15)25-19)24-20(26-18)12-3-7-14(22)8-4-12/h1-10H,21-22H2 | |
2008144129_30_chem | 2008144129_30_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 51 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.00000 8.60976 0.00000 0
M V30 2 C 11.04878 8.04878 0.00000 0
M V30 3 C 13.78049 8.58537 0.00000 0
M V30 4 C 12.92683 8.07317 0.00000 0
M V30 5 C 12.92683 7.02439 0.00000 0
M V30 6 C 14.70732 7.00000 0.00000 0
M V30 7 C 11.95122 6.51220 0.00000 0
M V30 8 C 13.80488 6.51220 0.00000 0
M V30 9 C 11.95122 5.51220 0.00000 0
M V30 10 C 13.82927 5.51220 0.00000 0
M V30 11 C 11.09756 5.02439 0.00000 0
M V30 12 C 12.90244 5.02439 0.00000 0
M V30 13 C 12.92683 4.00000 0.00000 0
M V30 14 C 14.70732 3.97561 0.00000 0
M V30 15 C 11.90244 3.48780 0.00000 0
M V30 16 C 13.78049 3.43902 0.00000 0
M V30 17 C 12.46341 2.12195 0.00000 0
M V30 18 C 13.51220 2.14634 0.00000 0
M V30 19 C 9.29268 2.14634 0.00000 0
M V30 20 C 10.36585 2.14634 0.00000 0
M V30 21 C 15.12195 1.24390 0.00000 0
M V30 22 C 17.21951 1.24390 0.00000 0
M V30 23 C 10.87805 1.26829 0.00000 0
M V30 24 C 11.92683 1.24390 0.00000 0
M V30 25 C 14.00000 1.24390 0.00000 0
M V30 26 C 9.26829 0.36585 0.00000 0
M V30 27 C 10.36585 0.36585 0.00000 0
M V30 28 C 12.46341 0.39024 0.00000 0
M V30 29 C 13.51220 0.36585 0.00000 0
M V30 30 C 12.46341 -1.48780 0.00000 0
M V30 31 C 13.53659 -1.48780 0.00000 0
M V30 32 C 14.70732 8.04878 0.00000 0
M V30 33 C 11.04878 7.02439 0.00000 0
M V30 34 C 14.70732 5.02439 0.00000 0
M V30 35 C 11.04878 3.97561 0.00000 0
M V30 36 C 15.65854 2.14634 0.00000 0
M V30 37 C 16.65854 2.14634 0.00000 0
M V30 38 C 8.75610 1.24390 0.00000 0
M V30 39 C 15.63415 0.36585 0.00000 0
M V30 40 C 16.70732 0.36585 0.00000 0
M V30 41 C 11.92683 -0.58537 0.00000 0
M V30 42 C 14.07317 -0.58537 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 4 5
M V30 4 1 6 32
M V30 5 1 7 33
M V30 6 1 5 8
M V30 7 1 7 9
M V30 8 1 8 10
M V30 9 1 9 11
M V30 10 1 10 12
M V30 11 1 12 13
M V30 12 1 14 34
M V30 13 1 15 35
M V30 14 1 13 16
M V30 15 1 15 17
M V30 16 1 16 18
M V30 17 1 19 20
M V30 18 1 17 18
M V30 19 1 21 36
M V30 20 1 22 37
M V30 21 1 23 24
M V30 22 1 21 25
M V30 23 1 26 38
M V30 24 1 23 27
M V30 25 1 24 28
M V30 26 1 25 29
M V30 27 1 28 29
M V30 28 1 39 40
M V30 29 1 30 41
M V30 30 1 31 42
M V30 31 2 1 4
M V30 32 2 3 32
M V30 33 2 2 33
M V30 34 2 9 12
M V30 35 2 10 34
M V30 36 2 11 35
M V30 37 2 13 15
M V30 38 2 14 16
M V30 39 2 36 37
M V30 40 2 19 38
M V30 41 2 20 23
M V30 42 2 17 24
M V30 43 2 22 40
M V30 44 2 26 27
M V30 45 2 28 41
M V30 46 2 29 42
M V30 47 2 30 31
M V30 48 2 6 8
M V30 49 2 5 7
M V30 50 2 21 39
M V30 51 2 18 25
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
41.00000
> <Source>
2008144129_30_chem
$$$$
| c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5cccc6cccc(c7ccc-3c2c74)c65)cc1 | [C][=C][C][=C][Branch2][Branch1][S][C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][Ring2][Ring1][S][C][Ring2][Ring1][C][=C][Ring1][=Branch1][Ring1][S][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring2][#Branch2] | InChI=1S/C42H24/c1-3-11-26(12-4-1)37-30-17-7-8-18-31(30)38(27-13-5-2-6-14-27)42-35-24-22-33-29-20-10-16-25-15-9-19-28(36(25)29)32-21-23-34(41(37)42)40(35)39(32)33/h1-24H | |
2008145763_20_chem | 2008145763_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.28000 -0.76000 0.00000 0
M V30 2 C 5.08000 -0.74000 0.00000 0
M V30 3 C 6.86000 -0.76000 0.00000 0
M V30 4 C 8.66000 -0.74000 0.00000 0
M V30 5 Cl 1.08000 -0.56000 0.00000 0
M V30 6 C 2.28000 -0.56000 0.00000 0
M V30 7 O 5.84000 -0.58000 0.00000 0
M V30 8 C 9.44000 -0.60000 0.00000 0
M V30 9 Cl 10.60000 -0.60000 0.00000 0
M V30 10 O 2.30000 0.92000 0.00000 0
M V30 11 C 3.74000 0.02000 0.00000 0
M V30 12 C 4.66000 0.02000 0.00000 0
M V30 13 C 7.32000 0.02000 0.00000 0
M V30 14 C 8.24000 0.02000 0.00000 0
M V30 15 O 9.50000 0.88000 0.00000 0
M V30 16 C 3.74000 -1.52000 0.00000 0
M V30 17 C 4.62000 -1.52000 0.00000 0
M V30 18 C 7.34000 -1.56000 0.00000 0
M V30 19 C 8.24000 -1.56000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 11
M V30 2 1 2 12
M V30 3 1 3 13
M V30 4 1 4 14
M V30 5 1 5 6
M V30 6 1 1 6
M V30 7 1 2 7
M V30 8 1 3 7
M V30 9 1 4 8
M V30 10 1 8 9
M V30 11 1 16 17
M V30 12 1 18 19
M V30 13 2 6 10
M V30 14 2 11 12
M V30 15 2 13 14
M V30 16 2 8 15
M V30 17 2 1 16
M V30 18 2 2 17
M V30 19 2 3 18
M V30 20 2 4 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
50.00000
> <Source>
2008145763_20_chem
$$$$
| O=C(Cl)c1ccc(Oc2ccc(C(=O)Cl)cc2)cc1 | [O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][=Branch2][C][=C][Ring1][S] | InChI=1S/C14H8Cl2O3/c15-13(17)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(16)18/h1-8H | |
2008145901_27_chem | 2008145901_27_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 4 0 0
M V30 BEGIN ATOM
M V30 1 C 4.85593 0.21186 0.00000 0
M V30 2 C 4.85593 0.99153 0.00000 0
M V30 3 C 5.53390 2.97458 0.00000 0
M V30 4 N 5.48305 2.27119 0.00000 0
M V30 5 N 5.49153 4.62712 0.00000 0
M V30 6 C 3.40678 4.55932 0.00000 0
M V30 7 C 2.21186 5.22034 0.00000 0
M V30 8 C 3.02542 5.22034 0.00000 0
M V30 9 C 8.81356 3.83898 0.00000 0
M V30 10 C 8.05085 3.83898 0.00000 0
M V30 11 C 9.21186 4.54237 0.00000 0
M V30 12 C 6.22034 4.16102 0.00000 0
M V30 13 N 6.16102 3.44068 0.00000 0
M V30 14 C 5.53390 1.41525 0.00000 0
M V30 15 C 7.64407 4.53390 0.00000 0
M V30 16 N 6.83051 4.62712 0.00000 0
M V30 17 C 6.19492 0.21186 0.00000 0
M V30 18 C 1.83051 4.55932 0.00000 0
M V30 19 N 4.81356 3.44915 0.00000 0
M V30 20 C 4.85593 4.16102 0.00000 0
M V30 21 C 6.80508 -0.11017 0.00000 0
M V30 22 C 6.20339 0.99153 0.00000 0
M V30 23 C 8.04237 5.22034 0.00000 0
M V30 24 C 8.80508 5.22034 0.00000 0
M V30 25 C 3.01695 3.87288 0.00000 0
M V30 26 C 2.24576 3.87288 0.00000 0
M V30 27 C 5.53390 -0.18644 0.00000 0
M V30 28 S 0.98305 4.66102 0.00000 0
M V30 29 N 4.14407 4.63559 0.00000 0
M V30 30 N 6.99153 -0.11017 0.00000 0
M V30 31 S 9.93220 4.61017 0.00000 0
M V30 32 O 10.11017 4.61017 0.00000 0
M V30 33 O 0.68644 4.66102 0.00000 0
M V30 34 O 10.11017 4.61017 0.00000 0
M V30 35 O 10.11017 4.61017 0.00000 0
M V30 36 O 0.68644 4.66102 0.00000 0
M V30 37 O 0.68644 4.66102 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 9 10
M V30 3 1 12 13
M V30 4 1 4 14
M V30 5 1 17 27
M V30 6 1 3 19
M V30 7 1 6 25
M V30 8 2 6 8
M V30 9 1 5 20
M V30 10 1 15 23
M V30 11 1 29 20
M V30 12 1 17 21
M V30 13 1 18 26
M V30 14 1 12 16
M V30 15 1 14 22
M V30 16 1 11 24
M V30 17 2 17 22
M V30 18 2 23 24
M V30 19 2 25 26
M V30 20 2 19 20
M V30 21 2 1 27
M V30 22 2 2 14
M V30 23 2 7 18
M V30 24 2 9 11
M V30 25 2 3 13
M V30 26 2 10 15
M V30 27 2 5 12
M V30 28 1 28 18
M V30 29 1 6 29
M V30 30 1 3 4
M V30 31 1 16 15
M V30 32 1 11 31
M V30 33 1 7 8
M V30 34 1 32 31
M V30 35 2 31 34
M V30 36 2 31 35
M V30 37 3 21 30
M V30 38 1 33 28
M V30 39 2 28 36
M V30 40 2 28 37
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 31 32 34 35) XBONDS=(1 32) LABEL=SO3H
M V30 2 SUP 0 ATOMS=(2 21 30) XBONDS=(1 12) LABEL=CN
M V30 3 SUP 0 LABEL=H
M V30 4 SUP 0 ATOMS=(4 33 36 37 28) XBONDS=(1 28) LABEL=HO3S
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
118.00000
> <Source>
2008145901_27_chem
$$$$
| N#Cc1cccc(Nc2nc(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1] | InChI=1S/C22H17N7O6S2/c23-13-14-2-1-3-17(12-14)26-22-28-20(24-15-4-8-18(9-5-15)36(30,31)32)27-21(29-22)25-16-6-10-19(11-7-16)37(33,34)35/h1-12H,(H,30,31,32)(H,33,34,35)(H3,24,25,26,27,28,29) | |
2008146044_10_chem | 2008146044_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.24000 1.08000 0.00000 0
M V30 2 C 3.26000 0.04000 0.00000 0
M V30 3 C 6.84000 0.00000 0.00000 0
M V30 4 C 6.84000 1.04000 0.00000 0
M V30 5 O 8.68000 2.72000 0.00000 0
M V30 6 N 7.64000 2.76000 0.00000 0
M V30 7 C 9.72000 2.72000 0.00000 0
M V30 8 C 2.34000 -0.48000 0.00000 0
M V30 9 C 10.78000 2.68000 0.00000 0
M V30 10 C 5.02000 0.02000 0.00000 0
M V30 11 C 5.04000 1.06000 0.00000 0
M V30 12 C 4.06000 1.76000 0.00000 0
M V30 13 S 4.02000 -0.32000 0.00000 0
M V30 14 C 1.42000 0.06000 0.00000 0
M V30 15 C 1.42000 1.14000 0.00000 0
M V30 16 C 2.34000 1.58000 0.00000 0
M V30 17 C 5.94000 -0.54000 0.00000 0
M V30 18 C 5.90000 1.58000 0.00000 0
M V30 19 O 4.04000 2.84000 0.00000 0
M V30 20 C 7.64000 1.70000 0.00000 0
M V30 21 O 9.72000 1.66000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 8 14
M V30 5 1 10 17
M V30 6 1 11 18
M V30 7 1 11 12
M V30 8 1 2 13
M V30 9 1 15 16
M V30 10 1 4 20
M V30 11 1 1 12
M V30 12 1 10 13
M V30 13 2 10 11
M V30 14 2 14 15
M V30 15 2 1 16
M V30 16 2 2 8
M V30 17 2 3 17
M V30 18 2 4 18
M V30 19 2 12 19
M V30 20 2 6 20
M V30 21 2 7 21
M V30 22 1 7 9
M V30 23 1 5 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
50.00000
> <Source>
2008146044_10_chem
$$$$
| CC(=O)O/N=C/c1ccc2sc3ccccc3c(=O)c2c1 | [C][C][=Branch1][C][=O][O][/N][=C][/C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C] | InChI=1S/C16H11NO3S/c1-10(18)20-17-9-11-6-7-15-13(8-11)16(19)12-4-2-3-5-14(12)21-15/h2-9H,1H3/b17-9+ | |
2008146044_3_chem | 2008146044_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.19231 0.11538 0.00000 0
M V30 2 C 3.21154 1.13462 0.00000 0
M V30 3 O 8.63462 2.78846 0.00000 0
M V30 4 C 5.92308 -0.44231 0.00000 0
M V30 5 C 4.98077 0.09615 0.00000 0
M V30 6 C 6.80769 0.07692 0.00000 0
M V30 7 C 6.80769 1.11538 0.00000 0
M V30 8 C 9.67308 2.76923 0.00000 0
M V30 9 C 5.88462 1.63462 0.00000 0
M V30 10 C 5.00000 1.11538 0.00000 0
M V30 11 C 4.03846 1.80769 0.00000 0
M V30 12 C 10.71154 2.75000 0.00000 0
M V30 13 S 4.01923 -0.25000 0.00000 0
M V30 14 C 1.36538 0.15385 0.00000 0
M V30 15 C 1.36538 1.17308 0.00000 0
M V30 16 C 2.30769 -0.42308 0.00000 0
M V30 17 C 2.32692 1.67308 0.00000 0
M V30 18 O 4.01923 2.86538 0.00000 0
M V30 19 C 7.59615 1.76923 0.00000 0
M V30 20 N 7.59615 2.80769 0.00000 0
M V30 21 O 9.67308 1.73077 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 5
M V30 3 1 6 7
M V30 4 1 14 16
M V30 5 1 15 17
M V30 6 1 9 10
M V30 7 1 2 11
M V30 8 1 1 13
M V30 9 1 10 11
M V30 10 1 5 13
M V30 11 2 14 15
M V30 12 2 5 10
M V30 13 2 1 16
M V30 14 2 2 17
M V30 15 2 11 18
M V30 16 2 7 9
M V30 17 2 19 20
M V30 18 2 8 21
M V30 19 2 4 6
M V30 20 1 8 12
M V30 21 1 3 8
M V30 22 1 3 20
M V30 23 1 7 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
52.00000
> <Source>
2008146044_3_chem
$$$$
| CC(=O)O/N=C/c1ccc2sc3ccccc3c(=O)c2c1 | [C][C][=Branch1][C][=O][O][/N][=C][/C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C] | InChI=1S/C16H11NO3S/c1-10(18)20-17-9-11-6-7-15-13(8-11)16(19)12-4-2-3-5-14(12)21-15/h2-9H,1H3/b17-9+ | |
2008149586_10_chem | 2008149586_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.12195 1.04878 0.00000 0
M V30 2 C 2.68293 1.51220 0.00000 0
M V30 3 C 9.07317 1.60976 0.00000 0
M V30 4 O 7.82927 1.21951 0.00000 0
M V30 5 C 3.75610 0.95122 0.00000 0
M V30 6 O 4.63415 1.78049 0.00000 0
M V30 7 C 5.90244 0.95122 0.00000 0
M V30 8 C 6.90244 1.56098 0.00000 0
M V30 9 O 3.58537 -0.02439 0.00000 0
M V30 10 Br 11.07317 1.85366 0.00000 0
M V30 11 O 8.85366 3.04878 0.00000 0
M V30 12 C 10.14634 2.17073 0.00000 0
M V30 13 C 10.09756 -0.24390 0.00000 0
M V30 14 C 2.73171 2.68293 0.00000 0
M V30 15 C 1.65854 0.82927 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 2 5
M V30 3 1 5 6
M V30 4 1 6 7
M V30 5 1 7 8
M V30 6 1 4 8
M V30 7 1 1 3
M V30 8 1 1 10
M V30 9 2 3 11
M V30 10 1 1 12
M V30 11 1 1 13
M V30 12 2 5 9
M V30 13 1 14 2
M V30 14 2 15 2
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
41.00000
> <Source>
2008149586_10_chem
$$$$
| C=C(C)C(=O)OCCOC(=O)C(C)(C)Br | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][Br] | InChI=1S/C10H15BrO4/c1-7(2)8(12)14-5-6-15-9(13)10(3,4)11/h1,5-6H2,2-4H3 | |
2008149586_28_chem | 2008149586_28_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 28 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.59375 3.00000 0.00000 0
M V30 2 C 2.53125 2.37500 0.00000 0
M V30 3 C 9.06250 2.78125 0.00000 0
M V30 4 N 10.15625 2.62500 0.00000 0
M V30 5 C 4.81250 2.31250 0.00000 0
M V30 6 S 5.84375 3.06250 0.00000 0
M V30 7 C 6.81250 1.71875 0.00000 0
M V30 8 C 8.25000 1.65625 0.00000 0
M V30 9 C 4.78125 1.00000 0.00000 0
M V30 10 N 5.93750 0.87500 0.00000 0
M V30 11 S 8.78125 0.84375 0.00000 0
M V30 12 C 10.34375 0.90625 0.00000 0
M V30 13 C 3.62500 0.31250 0.00000 0
M V30 14 O 8.37500 4.31250 0.00000 0
M V30 15 C 2.46875 0.96875 0.00000 0
M V30 16 S 11.15625 0.46875 0.00000 0
M V30 17 C 12.65625 2.43750 0.00000 0
M V30 18 C 11.34375 3.12500 0.00000 0
M V30 19 C 5.90625 -0.43750 0.00000 0
M V30 20 C 5.90625 -0.43750 0.00000 0
M V30 21 C 5.90625 -0.43750 0.00000 0
M V30 22 C 5.90625 -0.43750 0.00000 0
M V30 23 C 5.90625 -0.43750 0.00000 0
M V30 24 C 5.90625 -0.43750 0.00000 0
M V30 25 C 5.90625 -0.43750 0.00000 0
M V30 26 C 5.90625 -0.43750 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 4 18
M V30 4 1 17 18
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 1 3 8
M V30 8 1 5 9
M V30 9 1 7 10
M V30 10 1 8 11
M V30 11 1 4 12
M V30 12 1 13 15
M V30 13 1 9 10
M V30 14 1 11 12
M V30 15 2 3 14
M V30 16 2 5 1
M V30 17 2 2 15
M V30 18 2 7 8
M V30 19 2 9 13
M V30 20 2 16 12
M V30 21 1 19 10
M V30 22 1 19 20
M V30 23 1 20 21
M V30 24 1 21 22
M V30 25 1 22 23
M V30 26 1 23 24
M V30 27 1 24 25
M V30 28 1 25 26
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(8 19 20 21 22 23 24 25 26) XBONDS=(1 21) LABEL=C8H17
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
32.00000
> <Source>
2008149586_28_chem
$$$$
| CCCCCCCCN1/C(=C2\SC(=S)N(CC)C2=O)Sc2ccccc21 | [C][C][C][C][C][C][C][C][N][/C][=Branch1][S][=C][\S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | InChI=1S/C20H26N2OS3/c1-3-5-6-7-8-11-14-22-15-12-9-10-13-16(15)25-19(22)17-18(23)21(4-2)20(24)26-17/h9-10,12-13H,3-8,11,14H2,1-2H3/b19-17+ | |
2008150310_30_chem | 2008150310_30_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 76 87 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.43617 2.10638 0.00000 0
M V30 2 C 10.93617 2.12766 0.00000 0
M V30 3 C 7.88298 2.10638 0.00000 0
M V30 4 C 8.39362 2.10638 0.00000 0
M V30 5 C 10.02128 2.50000 0.00000 0
M V30 6 N 10.62766 2.63830 0.00000 0
M V30 7 C 9.10638 2.50000 0.00000 0
M V30 8 C 8.61702 2.50000 0.00000 0
M V30 9 C 7.68085 2.52128 0.00000 0
M V30 10 C 7.14894 2.50000 0.00000 0
M V30 11 C 6.48936 2.08511 0.00000 0
M V30 12 C 6.94681 2.08511 0.00000 0
M V30 13 C 11.45745 4.01064 0.00000 0
M V30 14 C 10.97872 4.01064 0.00000 0
M V30 15 C 12.82979 0.46809 0.00000 0
M V30 16 C 12.38298 0.46809 0.00000 0
M V30 17 C 3.25532 1.53191 0.00000 0
M V30 18 C 3.71277 1.53191 0.00000 0
M V30 19 C 9.78723 2.10638 0.00000 0
M V30 20 C 9.30851 2.10638 0.00000 0
M V30 21 C 5.02128 4.52128 0.00000 0
M V30 22 C 4.56383 4.55319 0.00000 0
M V30 23 C 6.25532 2.52128 0.00000 0
M V30 24 N 5.69149 2.58511 0.00000 0
M V30 25 C 11.67021 1.73404 0.00000 0
M V30 26 C 11.41489 1.31915 0.00000 0
M V30 27 C 5.50000 3.18085 0.00000 0
M V30 28 C 5.42553 2.15957 0.00000 0
M V30 29 C 5.56383 1.68085 0.00000 0
M V30 30 C 12.17021 0.88298 0.00000 0
M V30 31 N 11.59574 0.96809 0.00000 0
M V30 32 C 4.54255 -0.13830 0.00000 0
M V30 33 C 4.30851 0.30851 0.00000 0
M V30 34 C 3.93617 1.11702 0.00000 0
M V30 35 N 4.34043 1.21277 0.00000 0
M V30 36 C 5.01064 3.24468 0.00000 0
M V30 37 C 5.63830 3.98936 0.00000 0
M V30 38 C 5.82979 3.52128 0.00000 0
M V30 39 C 5.06383 5.35106 0.00000 0
M V30 40 C 5.28723 4.92553 0.00000 0
M V30 41 C 11.38298 -0.36170 0.00000 0
M V30 42 C 10.92553 -0.31915 0.00000 0
M V30 43 C 5.03191 0.71277 0.00000 0
M V30 44 C 4.57447 0.71277 0.00000 0
M V30 45 C 5.00000 -0.13830 0.00000 0
M V30 46 C 10.96809 3.17021 0.00000 0
M V30 47 C 10.74468 3.58511 0.00000 0
M V30 48 C 5.18085 4.07447 0.00000 0
M V30 49 C 10.70213 0.05319 0.00000 0
M V30 50 C 11.65957 0.06383 0.00000 0
M V30 51 C 7.91489 2.92553 0.00000 0
M V30 52 C 8.36170 2.92553 0.00000 0
M V30 53 C 10.94681 0.46809 0.00000 0
M V30 54 C 11.41489 0.46809 0.00000 0
M V30 55 C 9.30851 2.90426 0.00000 0
M V30 56 C 9.78723 2.90426 0.00000 0
M V30 57 C 10.93617 1.31915 0.00000 0
M V30 58 C 11.44681 3.15957 0.00000 0
M V30 59 C 6.48936 2.90426 0.00000 0
M V30 60 C 6.94681 2.90426 0.00000 0
M V30 61 C 3.27660 0.71277 0.00000 0
M V30 62 C 3.73404 0.71277 0.00000 0
M V30 63 C 12.36170 1.31915 0.00000 0
M V30 64 C 12.81915 1.31915 0.00000 0
M V30 65 C 4.75532 1.44681 0.00000 0
M V30 66 C 4.64894 1.92553 0.00000 0
M V30 67 C 4.60638 5.39362 0.00000 0
M V30 68 C 4.98936 2.27660 0.00000 0
M V30 69 C 5.25532 1.36170 0.00000 0
M V30 70 C 3.02128 1.12766 0.00000 0
M V30 71 C 5.26596 0.24468 0.00000 0
M V30 72 C 11.69149 3.57447 0.00000 0
M V30 73 C 10.70213 1.67021 0.00000 0
M V30 74 C 13.08511 0.92553 0.00000 0
M V30 75 C 4.36170 4.98936 0.00000 0
M V30 76 C 4.89362 3.70213 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 7 8
M V30 4 1 9 10
M V30 5 1 11 12
M V30 6 1 13 14
M V30 7 1 15 16
M V30 8 1 17 18
M V30 9 1 19 20
M V30 10 1 21 22
M V30 11 1 23 24
M V30 12 1 25 26
M V30 13 1 24 27
M V30 14 1 28 29
M V30 15 1 30 31
M V30 16 1 32 33
M V30 17 1 34 35
M V30 18 1 27 36
M V30 19 1 37 38
M V30 20 1 39 40
M V30 21 1 41 42
M V30 22 1 43 44
M V30 23 2 32 45
M V30 24 1 6 46
M V30 25 1 65 69
M V30 26 1 30 63
M V30 27 1 46 47
M V30 28 1 21 48
M V30 29 1 49 53
M V30 30 1 66 68
M V30 31 1 50 54
M V30 32 1 9 51
M V30 33 1 61 70
M V30 34 1 7 55
M V30 35 1 23 59
M V30 36 1 57 73
M V30 37 1 34 62
M V30 38 1 10 60
M V30 39 1 8 52
M V30 40 1 5 56
M V30 41 1 64 74
M V30 42 1 58 72
M V30 43 1 45 71
M V30 44 2 51 52
M V30 45 2 53 54
M V30 46 2 55 56
M V30 47 2 26 57
M V30 48 2 46 58
M V30 49 2 59 60
M V30 50 2 61 62
M V30 51 2 63 64
M V30 52 2 65 66
M V30 53 2 39 67
M V30 54 2 28 68
M V30 55 2 14 47
M V30 56 2 37 48
M V30 57 2 29 69
M V30 58 2 27 38
M V30 59 2 9 3
M V30 60 2 17 70
M V30 61 2 43 71
M V30 62 2 1 25
M V30 63 2 13 72
M V30 64 2 2 73
M V30 65 2 41 50
M V30 66 2 42 49
M V30 67 2 5 19
M V30 68 2 12 10
M V30 69 2 4 8
M V30 70 2 15 74
M V30 71 2 16 30
M V30 72 2 33 44
M V30 73 1 26 31
M V30 74 1 31 54
M V30 75 1 2 6
M V30 76 1 5 6
M V30 77 2 7 20
M V30 78 2 23 11
M V30 79 2 75 22
M V30 80 1 75 67
M V30 81 2 40 21
M V30 82 2 76 36
M V30 83 1 76 48
M V30 84 1 28 24
M V30 85 2 18 34
M V30 86 1 35 44
M V30 87 1 65 35
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
94.00000
> <Source>
2008150310_30_chem
$$$$
| c1ccc(-c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1 | [C][=C][C][=C][Branch2][=Branch2][=C][C][=C][C][=C][Branch2][=Branch2][C][N][Branch2][=Branch1][#C][C][=C][C][=C][Branch2][=Branch1][Ring1][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][S][C][=C][Ring2][Ring2][=Branch1][C][=C][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][=Branch1][=Branch1][C][=C][Ring2][=Branch1][N] | InChI=1S/C72H54N4/c1-7-19-55(20-8-1)58-35-41-67(42-36-58)76(72-53-49-70(50-54-72)74(63-25-13-4-14-26-63)64-27-15-5-16-28-64)68-45-39-60(40-46-68)57-33-31-56(32-34-57)59-37-43-66(44-38-59)75(65-29-17-6-18-30-65)71-51-47-69(48-52-71)73(61-21-9-2-10-22-61)62-23-11-3-12-24-62/h1-54H | |
2008150621_5_chem | 2008150621_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 2 0 0
M V30 BEGIN ATOM
M V30 1 C 3.18000 1.24000 0.00000 0
M V30 2 C 4.32000 1.24000 0.00000 0
M V30 3 C 9.40000 1.84000 0.00000 0
M V30 4 C 8.32000 0.56000 0.00000 0
M V30 5 C 2.64000 0.32000 0.00000 0
M V30 6 O 1.18000 0.50000 0.00000 0
M V30 7 C 4.88000 0.32000 0.00000 0
M V30 8 C 6.22000 0.56000 0.00000 0
M V30 9 C 3.22000 -0.62000 0.00000 0
M V30 10 C 4.32000 -0.62000 0.00000 0
M V30 11 C 9.36000 -0.88000 0.00000 0
M V30 12 N 9.74000 1.84000 0.00000 0
M V30 13 C 10.24000 -0.88000 0.00000 0
M V30 14 O 9.70000 -0.86000 0.00000 0
M V30 15 O 9.70000 -0.86000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 7 8
M V30 4 1 5 9
M V30 5 1 7 10
M V30 6 1 11 4
M V30 7 2 1 5
M V30 8 2 2 7
M V30 9 2 4 8
M V30 10 2 9 10
M V30 11 1 5 6
M V30 12 2 11 14
M V30 13 1 11 15
M V30 14 1 15 13
M V30 15 3 3 12
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 11 14 15 13) XBONDS=(1 6) LABEL=CO2CH3
M V30 2 SUP 0 ATOMS=(2 3 12) XBONDS=(1 2) LABEL=CN
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
50.00000
> <Source>
2008150621_5_chem
$$$$
| COC(=O)/C(C#N)=C\c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | InChI=1S/C11H9NO3/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6,13H,1H3/b9-6- | |
2008152128_22_chem | 2008152128_22_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.76190 1.23810 0.00000 0
M V30 2 C 3.09524 2.35714 0.00000 0
M V30 3 C 9.26190 1.23810 0.00000 0
M V30 4 C 9.61905 2.33333 0.00000 0
M V30 5 C 6.26190 2.16667 0.00000 0
M V30 6 C 6.26190 0.50000 0.00000 0
M V30 7 C 3.23810 0.33333 0.00000 0
M V30 8 C 5.30952 0.35714 0.00000 0
M V30 9 C 7.66667 0.33333 0.00000 0
M V30 10 C 9.76190 0.33333 0.00000 0
M V30 11 O 2.04762 0.54762 0.00000 0
M V30 12 O 10.69048 0.50000 0.00000 0
M V30 13 C 6.26190 -1.09524 0.00000 0
M V30 14 C 4.78571 1.23810 0.00000 0
M V30 15 C 8.21429 1.23810 0.00000 0
M V30 16 C 3.78571 -0.61905 0.00000 0
M V30 17 C 4.83333 -0.61905 0.00000 0
M V30 18 C 8.21429 -0.61905 0.00000 0
M V30 19 C 9.33333 -0.59524 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 1 7
M V30 5 1 8 14
M V30 6 1 9 15
M V30 7 1 3 10
M V30 8 1 6 8
M V30 9 1 6 9
M V30 10 1 16 17
M V30 11 1 6 13
M V30 12 2 1 14
M V30 13 2 3 15
M V30 14 2 7 16
M V30 15 2 8 17
M V30 16 2 9 18
M V30 17 2 10 19
M V30 18 1 18 19
M V30 19 1 7 11
M V30 20 1 10 12
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
42.00000
> <Source>
2008152128_22_chem
$$$$
| Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O | [C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][O] | InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3 | |
2008152170_10_chem | 2008152170_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.50382 1.60305 0.00000 0
M V30 2 C 1.48855 2.18321 0.00000 0
M V30 3 C 7.38168 2.12214 0.00000 0
M V30 4 O 5.41985 2.11450 0.00000 0
M V30 5 C 6.42748 2.69466 0.00000 0
M V30 6 O 4.42748 3.74046 0.00000 0
M V30 7 C 1.47328 1.00763 0.00000 0
M V30 8 C 4.46565 2.70992 0.00000 0
M V30 9 C 2.47328 0.35878 0.00000 0
M V30 10 C 6.41221 0.28244 0.00000 0
M V30 11 C 2.50382 2.75573 0.00000 0
M V30 12 O 10.33588 1.48092 0.00000 0
M V30 13 C 3.47328 0.94656 0.00000 0
M V30 14 C 4.35878 0.28244 0.00000 0
M V30 15 C 9.32824 2.11450 0.00000 0
M V30 16 C 8.34351 2.67176 0.00000 0
M V30 17 C 8.33588 0.32824 0.00000 0
M V30 18 C 7.35115 0.95420 0.00000 0
M V30 19 C 9.35115 0.94656 0.00000 0
M V30 20 C 3.47328 2.15267 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 20 13
M V30 2 1 1 2
M V30 3 1 3 18
M V30 4 1 4 5
M V30 5 1 1 7
M V30 6 1 2 7
M V30 7 1 4 8
M V30 8 1 13 9
M V30 9 1 18 10
M V30 10 1 20 8
M V30 11 1 19 12
M V30 12 1 13 14
M V30 13 1 12 15
M V30 14 2 6 8
M V30 15 1 11 20
M V30 16 1 11 2
M V30 17 1 5 3
M V30 18 1 3 16
M V30 19 1 16 15
M V30 20 1 15 19
M V30 21 1 17 19
M V30 22 1 18 17
M V30 23 1 9 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
131.00000
> <Source>
2008152170_10_chem
$$$$
| CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C | [C][C][C][C][O][C][Ring1][Ring1][C][C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Ring1][C][C][Ring1][#Branch1][C] | InChI=1S/C16H24O4/c1-8-3-12-14(19-12)5-10(8)7-18-16(17)11-6-15-13(20-15)4-9(11)2/h8-15H,3-7H2,1-2H3 | |
2008152203_25_chem | 2008152203_25_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.07143 2.25000 0.00000 0
M V30 2 C 9.14286 2.25000 0.00000 0
M V30 3 N 4.10714 2.53571 0.00000 0
M V30 4 C 3.10714 2.28571 0.00000 0
M V30 5 N 2.39286 5.53571 0.00000 0
M V30 6 C 1.42857 5.32143 0.00000 0
M V30 7 N 2.39286 1.50000 0.00000 0
M V30 8 C 1.35714 1.28571 0.00000 0
M V30 9 C 8.07143 4.32143 0.00000 0
M V30 10 C 9.21429 4.25000 0.00000 0
M V30 11 N 5.85714 3.53571 0.00000 0
M V30 12 C 4.82143 3.35714 0.00000 0
M V30 13 O 4.07143 6.60714 0.00000 0
M V30 14 C 3.14286 6.32143 0.00000 0
M V30 15 O 4.07143 0.50000 0.00000 0
M V30 16 C 3.14286 0.28571 0.00000 0
M V30 17 C 8.32143 2.78571 0.00000 0
M V30 18 C 9.82143 2.75000 0.00000 0
M V30 19 C 3.10714 4.28571 0.00000 0
M V30 20 C 7.46429 3.32143 0.00000 0
M V30 21 C 9.75000 3.25000 0.00000 0
M V30 22 C 10.28571 3.50000 0.00000 0
M V30 23 C 10.10714 1.82143 0.00000 0
M V30 24 N 4.10714 4.53571 0.00000 0
M V30 25 N 2.39286 3.53571 0.00000 0
M V30 26 O 0.57143 4.53571 0.00000 0
M V30 27 O 0.57143 2.53571 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 17 18
M V30 7 1 9 20
M V30 8 1 1 20
M V30 9 1 17 20
M V30 10 1 10 21
M V30 11 1 2 21
M V30 12 1 10 22
M V30 13 1 18 22
M V30 14 1 18 23
M V30 15 1 2 23
M V30 16 2 19 24
M V30 17 1 12 11
M V30 18 1 11 20
M V30 19 1 24 12
M V30 20 2 12 3
M V30 21 1 19 25
M V30 22 2 25 4
M V30 23 1 7 4
M V30 24 1 7 16
M V30 25 1 15 16
M V30 26 1 8 27
M V30 27 1 6 26
M V30 28 1 5 19
M V30 29 1 5 14
M V30 30 1 13 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008152203_25_chem
$$$$
| OCN(CO)c1nc(NC23CC4CC(CC(C4)C2)C3)nc(N(CO)CO)n1 | [O][C][N][Branch1][Ring1][C][O][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][O][C][O][=N][Ring2][Ring1][=Branch1] | InChI=1S/C17H28N6O4/c24-7-22(8-25)15-18-14(19-16(20-15)23(9-26)10-27)21-17-4-11-1-12(5-17)3-13(2-11)6-17/h11-13,24-27H,1-10H2,(H,18,19,20,21) | |
2008152232_13_chem | 2008152232_13_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 35 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.78788 2.78788 0.00000 0
M V30 2 C 0.84848 2.78788 0.00000 0
M V30 3 C 6.09091 2.78788 0.00000 0
M V30 4 C 5.15152 2.78788 0.00000 0
M V30 5 C 1.78788 6.24242 0.00000 0
M V30 6 C 0.81818 6.24242 0.00000 0
M V30 7 N 7.42424 3.87879 0.00000 0
M V30 8 C 6.60606 3.66667 0.00000 0
M V30 9 C 8.09091 1.09091 0.00000 0
M V30 10 C 9.12121 1.12121 0.00000 0
M V30 11 C 9.03030 6.24242 0.00000 0
M V30 12 C 8.12121 6.24242 0.00000 0
M V30 13 C 3.18182 3.84848 0.00000 0
M V30 14 C 4.57576 3.66667 0.00000 0
M V30 15 C 8.12121 4.51515 0.00000 0
M V30 16 C 8.09091 2.78788 0.00000 0
M V30 17 C 7.57576 1.93939 0.00000 0
M V30 18 C 9.60606 1.93939 0.00000 0
M V30 19 C 1.78788 4.51515 0.00000 0
M V30 20 C 0.84848 4.51515 0.00000 0
M V30 21 C 6.09091 4.51515 0.00000 0
M V30 22 C 5.15152 4.51515 0.00000 0
M V30 23 C 1.81818 1.09091 0.00000 0
M V30 24 C 0.84848 1.09091 0.00000 0
M V30 25 C 9.09091 4.51515 0.00000 0
M V30 26 C 9.06061 2.78788 0.00000 0
M V30 27 C 2.15152 3.84848 0.00000 0
M V30 28 C 9.57576 5.39394 0.00000 0
M V30 29 C 7.60606 5.39394 0.00000 0
M V30 30 C 2.30303 5.36364 0.00000 0
M V30 31 C 0.30303 5.39394 0.00000 0
M V30 32 C 2.30303 1.93939 0.00000 0
M V30 33 C 0.30303 1.93939 0.00000 0
M V30 34 C 9.42424 7.27273 0.00000 0
M V30 35 C 9.48485 0.42424 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 11 34
M V30 8 1 15 29
M V30 9 1 7 15
M V30 10 1 7 16
M V30 11 1 16 17
M V30 12 1 18 26
M V30 13 1 10 35
M V30 14 1 8 21
M V30 15 1 14 22
M V30 16 1 19 30
M V30 17 1 19 27
M V30 18 1 20 31
M V30 19 1 1 27
M V30 20 1 23 32
M V30 21 1 24 33
M V30 22 2 19 20
M V30 23 2 21 22
M V30 24 2 23 24
M V30 25 2 15 25
M V30 26 2 16 26
M V30 27 2 13 27
M V30 28 2 11 28
M V30 29 2 12 29
M V30 30 2 9 17
M V30 31 2 10 18
M V30 32 2 3 8
M V30 33 2 4 14
M V30 34 2 5 30
M V30 35 2 6 31
M V30 36 2 1 32
M V30 37 2 2 33
M V30 38 1 13 14
M V30 39 1 25 28
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
33.00000
> <Source>
2008152232_13_chem
$$$$
| Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][C] | InChI=1S/C34H29N/c1-26-13-19-31(20-14-26)35(32-21-15-27(2)16-22-32)33-23-17-28(18-24-33)25-34(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-25H,1-2H3 | |
2008153105_4_chem | 2008153105_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.22222 9.03704 0.00000 0
M V30 2 C 5.20370 6.44444 0.00000 0
M V30 3 C 2.72222 6.50000 0.00000 0
M V30 4 C 7.77778 6.51852 0.00000 0
M V30 5 C 5.66667 4.03704 0.00000 0
M V30 6 C 3.64815 2.81481 0.00000 0
M V30 7 C 7.75926 2.81481 0.00000 0
M V30 8 C 3.64815 0.33333 0.00000 0
M V30 9 C 7.75926 0.37037 0.00000 0
M V30 10 N 5.12963 0.03704 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 2 5
M V30 5 2 5 6
M V30 6 1 6 8
M V30 7 2 7 9
M V30 8 1 9 10
M V30 9 2 8 10
M V30 10 1 5 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
54.00000
> <Source>
2008153105_4_chem
$$$$
| CC(C)(C)c1ccncc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3 | |
2008156297_37_chem | 2008156297_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.11811 0.86614 0.00000 0
M V30 2 O 4.97638 1.70079 0.00000 0
M V30 3 C 6.33071 0.87402 0.00000 0
M V30 4 O 6.23622 1.70079 0.00000 0
M V30 5 O 1.20472 0.98425 0.00000 0
M V30 6 C 1.94488 0.51181 0.00000 0
M V30 7 C 2.55118 0.88189 0.00000 0
M V30 8 C 3.80315 0.87402 0.00000 0
M V30 9 C 3.19685 0.51181 0.00000 0
M V30 10 C 4.44882 0.50394 0.00000 0
M V30 11 C 5.71654 0.50394 0.00000 0
M V30 12 C 6.97638 0.50394 0.00000 0
M V30 13 C 7.59055 0.86614 0.00000 0
M V30 14 C 8.23622 0.49606 0.00000 0
M V30 15 C 8.84252 0.85827 0.00000 0
M V30 16 C 9.48819 0.48819 0.00000 0
M V30 17 C 10.10236 0.85827 0.00000 0
M V30 18 C 3.19685 -0.20472 0.00000 0
M V30 19 C 1.93701 -0.20472 0.00000 0
M V30 20 O 1.20472 -0.46457 0.00000 0
M V30 21 C 2.56693 -0.58268 0.00000 0
M V30 22 C 10.75591 0.47244 0.00000 0
M V30 23 C 0.66929 0.48031 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 6 7
M V30 5 1 8 10
M V30 6 1 3 11
M V30 7 1 12 13
M V30 8 1 14 15
M V30 9 1 15 16
M V30 10 1 16 17
M V30 11 1 19 21
M V30 12 2 7 9
M V30 13 2 6 19
M V30 14 2 18 21
M V30 15 1 17 22
M V30 16 1 23 5
M V30 17 1 19 20
M V30 18 1 9 18
M V30 19 1 9 8
M V30 20 1 10 1
M V30 21 1 1 11
M V30 22 1 13 14
M V30 23 1 3 12
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
127.00000
> <Source>
2008156297_37_chem
$$$$
| CCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 | [C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3 | |
2008156302_27_chem | 2008156302_27_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 47 52 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.48750 3.48750 0.00000 0
M V30 2 C 3.48750 3.00000 0.00000 0
M V30 3 C 2.48750 0.22500 0.00000 0
M V30 4 C 2.48750 -0.30000 0.00000 0
M V30 5 C 2.52500 4.66250 0.00000 0
M V30 6 C 2.52500 5.15000 0.00000 0
M V30 7 C 3.46250 7.95000 0.00000 0
M V30 8 C 3.45000 8.43750 0.00000 0
M V30 9 C 2.52500 6.27500 0.00000 0
M V30 10 C 2.52500 6.80000 0.00000 0
M V30 11 C 3.93750 2.12500 0.00000 0
M V30 12 C 3.95000 2.72500 0.00000 0
M V30 13 C 3.00000 0.51250 0.00000 0
M V30 14 C 3.00000 1.08750 0.00000 0
M V30 15 C 3.46250 1.86250 0.00000 0
M V30 16 C 3.46250 1.33750 0.00000 0
M V30 17 C 6.80000 8.72500 0.00000 0
M V30 18 C 6.80000 9.22500 0.00000 0
M V30 19 C 2.98750 5.41250 0.00000 0
M V30 20 C 3.00000 5.98750 0.00000 0
M V30 21 C 2.05000 5.98750 0.00000 0
M V30 22 C 2.05000 7.07500 0.00000 0
M V30 23 N 1.97500 7.72500 0.00000 0
M V30 24 C 4.42500 8.41250 0.00000 0
M V30 25 C 4.88750 8.70000 0.00000 0
M V30 26 C 3.95000 3.78750 0.00000 0
M V30 27 N 3.86250 4.43750 0.00000 0
M V30 28 C 2.98750 8.72500 0.00000 0
M V30 29 C 6.35000 8.42500 0.00000 0
M V30 30 C 5.86250 8.72500 0.00000 0
M V30 31 C 2.97500 7.65000 0.00000 0
M V30 32 C 2.95000 -0.57500 0.00000 0
M V30 33 C 3.92500 8.72500 0.00000 0
M V30 34 C 3.45000 4.62500 0.00000 0
M V30 35 C 6.32500 9.52500 0.00000 0
M V30 36 C 3.46250 5.16250 0.00000 0
M V30 37 C 3.43750 -0.30000 0.00000 0
M V30 38 C 3.43750 0.26250 0.00000 0
M V30 39 C 1.57500 6.26250 0.00000 0
M V30 40 C 1.57500 6.82500 0.00000 0
M V30 41 C 2.52500 8.43750 0.00000 0
M V30 42 C 2.52500 7.91250 0.00000 0
M V30 43 C 4.42500 3.52500 0.00000 0
M V30 44 C 4.42500 3.00000 0.00000 0
M V30 45 C 5.86250 9.25000 0.00000 0
M V30 46 C 2.98750 4.35000 0.00000 0
M V30 47 C 5.40000 8.43750 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 13 14
M V30 8 1 15 16
M V30 9 1 17 18
M V30 10 1 19 20
M V30 11 1 21 39
M V30 12 1 22 23
M V30 13 1 24 25
M V30 14 1 26 27
M V30 15 1 28 41
M V30 16 1 29 30
M V30 17 1 9 20
M V30 18 1 31 42
M V30 19 1 26 43
M V30 20 1 32 37
M V30 21 1 8 33
M V30 22 1 22 40
M V30 23 1 19 36
M V30 24 1 34 46
M V30 25 1 30 47
M V30 26 1 12 44
M V30 27 1 13 38
M V30 28 1 35 45
M V30 29 1 27 34
M V30 30 2 34 36
M V30 31 2 37 38
M V30 32 2 39 40
M V30 33 2 41 42
M V30 34 2 43 44
M V30 35 2 30 45
M V30 36 2 5 46
M V30 37 2 6 19
M V30 38 2 1 26
M V30 39 2 11 15
M V30 40 2 25 47
M V30 41 2 2 12
M V30 42 2 3 13
M V30 43 2 17 29
M V30 44 2 18 35
M V30 45 2 4 32
M V30 46 2 10 22
M V30 47 2 14 16
M V30 48 2 21 9
M V30 49 2 31 7
M V30 50 2 28 8
M V30 51 2 33 24
M V30 52 1 23 42
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
80.00000
> <Source>
2008156302_27_chem
$$$$
| C(/C=C/c1ccc(Nc2cccc(Cc3cccc(Nc4ccc(/C=C/C=C/c5ccccc5)cc4)c3)c2)cc1)=C\c1ccccc1 | [C][Branch2][Branch1][S][/C][=C][/C][=C][C][=C][Branch2][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C45H38N2/c1-3-13-36(14-4-1)17-7-9-19-38-25-29-42(30-26-38)46-44-23-11-21-40(34-44)33-41-22-12-24-45(35-41)47-43-31-27-39(28-32-43)20-10-8-18-37-15-5-2-6-16-37/h1-32,34-35,46-47H,33H2/b17-7+,18-8+,19-9+,20-10+ | |
2008156336_138_chem | 2008156336_138_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 0 0 0
M V30 BEGIN ATOM
M V30 1 N 1.12963 3.59259 0.00000 0
M V30 2 C 2.07407 3.07407 0.00000 0
M V30 3 S 9.55556 2.66667 0.00000 0
M V30 4 C 1.98148 2.14815 0.00000 0
M V30 5 C 8.12963 2.12963 0.00000 0
M V30 6 N 8.87037 2.00000 0.00000 0
M V30 7 C 2.62963 1.53704 0.00000 0
M V30 8 C 7.44444 1.51852 0.00000 0
M V30 9 C 4.20370 1.18519 0.00000 0
M V30 10 C 5.05556 1.57407 0.00000 0
M V30 11 C 5.87037 1.16667 0.00000 0
M V30 12 C 2.46296 0.61111 0.00000 0
M V30 13 C 7.62963 0.59259 0.00000 0
M V30 14 C 4.00000 0.25926 0.00000 0
M V30 15 N 3.00000 0.14815 0.00000 0
M V30 16 C 6.98148 0.00000 0.00000 0
M V30 17 C 6.05556 0.25926 0.00000 0
M V30 18 C 4.59259 -0.48148 0.00000 0
M V30 19 C 5.48148 -0.48148 0.00000 0
M V30 20 O 8.85185 3.31481 0.00000 0
M V30 21 O 9.98148 3.44444 0.00000 0
M V30 22 C 1.07407 1.96296 0.00000 0
M V30 23 N 0.50000 2.92593 0.00000 0
M V30 24 C 3.55556 1.77778 0.00000 0
M V30 25 O 4.88889 2.64815 0.00000 0
M V30 26 C 6.55556 1.77778 0.00000 0
M V30 27 C 10.53704 2.18519 0.00000 0
M V30 28 C 1.05556 4.35185 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 23
M V30 2 1 1 2
M V30 3 1 4 22
M V30 4 1 5 6
M V30 5 1 3 6
M V30 6 1 4 7
M V30 7 1 5 8
M V30 8 1 9 24
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 1 11 26
M V30 12 1 7 12
M V30 13 1 8 13
M V30 14 1 14 15
M V30 15 1 16 17
M V30 16 1 14 18
M V30 17 1 17 19
M V30 18 2 3 20
M V30 19 2 3 21
M V30 20 2 2 4
M V30 21 2 22 23
M V30 22 2 7 24
M V30 23 2 10 25
M V30 24 2 8 26
M V30 25 2 9 14
M V30 26 2 11 17
M V30 27 2 13 16
M V30 28 2 18 19
M V30 29 2 12 15
M V30 30 1 28 1
M V30 31 1 27 3
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
54.00000
> <Source>
2008156336_138_chem
$$$$
| Cn1cc(-c2cnc3ccc4ccc(CNS(C)(=O)=O)cc4c(=O)c3c2)cn1 | [C][N][C][=C][Branch2][Ring2][#Branch1][C][=C][N][=C][C][=C][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][O] | InChI=1S/C20H18N4O3S/c1-24-12-16(11-22-24)15-8-18-19(21-10-15)6-5-14-4-3-13(7-17(14)20(18)25)9-23-28(2,26)27/h3-8,10-12,23H,9H2,1-2H3 | |
2008156347_5_chem | 2008156347_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.41667 7.58333 0.00000 0
M V30 2 N 1.41667 5.75000 0.00000 0
M V30 3 C 6.08333 6.83333 0.00000 0
M V30 4 C 8.25000 8.08333 0.00000 0
M V30 5 C 10.75000 4.08333 0.00000 0
M V30 6 C 3.66667 3.33333 0.00000 0
M V30 7 C 6.08333 4.08333 0.00000 0
M V30 8 C 8.25000 2.83333 0.00000 0
M V30 9 O 1.83333 10.75000 0.00000 0
M V30 10 C 10.75000 6.91667 0.00000 0
M V30 11 O 2.33333 1.25000 0.00000 0
M V30 12 C 0.25000 5.08333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 12
M V30 4 1 5 10
M V30 5 1 6 2
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 2 1 9
M V30 9 2 4 10
M V30 10 2 3 7
M V30 11 2 5 8
M V30 12 2 6 11
M V30 13 1 3 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
12.00000
> <Source>
2008156347_5_chem
$$$$
| CN1C(=O)c2ccccc2C1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3 | |
2008158469_93_chem | 2008158469_93_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 47 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.03704 4.49383 0.00000 0
M V30 2 O 0.53086 5.33333 0.00000 0
M V30 3 C 9.44444 4.48148 0.00000 0
M V30 4 C 9.80247 5.30864 0.00000 0
M V30 5 C 8.61728 4.48148 0.00000 0
M V30 6 C 0.61728 3.76543 0.00000 0
M V30 7 C 2.30864 3.77778 0.00000 0
M V30 8 C 8.61728 3.03704 0.00000 0
M V30 9 C 9.46914 3.03704 0.00000 0
M V30 10 C 1.87654 3.03704 0.00000 0
M V30 11 C 3.56790 3.03704 0.00000 0
M V30 12 C 4.40741 3.03704 0.00000 0
M V30 13 N 8.12346 2.37037 0.00000 0
M V30 14 C 5.66667 2.29630 0.00000 0
M V30 15 C 7.34568 2.29630 0.00000 0
M V30 16 C 3.13580 2.30864 0.00000 0
M V30 17 N 2.22222 2.39506 0.00000 0
M V30 18 C 4.85185 2.30864 0.00000 0
M V30 19 C 3.58025 1.56790 0.00000 0
M V30 20 C 4.43210 1.56790 0.00000 0
M V30 21 C 1.85185 1.56790 0.00000 0
M V30 22 C 8.60494 1.55556 0.00000 0
M V30 23 C 9.41975 1.55556 0.00000 0
M V30 24 C 0.60494 0.83951 0.00000 0
M V30 25 C 2.29630 0.85185 0.00000 0
M V30 26 C 8.18519 0.81481 0.00000 0
M V30 27 C 8.61728 0.07407 0.00000 0
M V30 28 C 9.43210 0.07407 0.00000 0
M V30 29 C 1.03704 0.13580 0.00000 0
M V30 30 O 0.51852 -0.50617 0.00000 0
M V30 31 C 1.88889 4.48148 0.00000 0
M V30 32 C 8.18519 3.74074 0.00000 0
M V30 33 C 9.87654 3.75309 0.00000 0
M V30 34 C 1.06173 3.03704 0.00000 0
M V30 35 C 6.08642 3.00000 0.00000 0
M V30 36 C 6.91358 3.00000 0.00000 0
M V30 37 C 6.11111 1.55556 0.00000 0
M V30 38 C 6.92593 1.55556 0.00000 0
M V30 39 C 1.02469 1.55556 0.00000 0
M V30 40 C 9.86420 0.82716 0.00000 0
M V30 41 C 1.87654 0.12346 0.00000 0
M V30 42 C 9.77778 -0.55556 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 1 6
M V30 5 1 7 31
M V30 6 1 8 32
M V30 7 1 9 33
M V30 8 1 10 34
M V30 9 1 11 12
M V30 10 1 8 13
M V30 11 1 14 35
M V30 12 1 15 36
M V30 13 1 16 17
M V30 14 1 14 18
M V30 15 1 13 15
M V30 16 1 16 19
M V30 17 1 18 20
M V30 18 1 17 21
M V30 19 1 13 22
M V30 20 1 37 38
M V30 21 1 22 23
M V30 22 1 24 39
M V30 23 1 21 25
M V30 24 2 22 26
M V30 25 1 26 27
M V30 26 1 28 40
M V30 27 1 29 41
M V30 28 1 29 30
M V30 29 2 1 31
M V30 30 2 5 32
M V30 31 2 3 33
M V30 32 2 6 34
M V30 33 2 7 10
M V30 34 2 8 9
M V30 35 2 35 36
M V30 36 2 11 16
M V30 37 2 12 18
M V30 38 2 14 37
M V30 39 2 15 38
M V30 40 2 19 20
M V30 41 2 21 39
M V30 42 2 23 40
M V30 43 2 24 29
M V30 44 2 25 41
M V30 45 2 27 28
M V30 46 1 28 42
M V30 47 1 10 17
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
81.00000
> <Source>
2008158469_93_chem
$$$$
| Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(O)cc4)c4ccc(O)cc4)cc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][S][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][=C][Ring2][Ring2][=Branch2] | InChI=1S/C38H32N2O2/c1-27-3-11-31(12-4-27)39(32-13-5-28(2)6-14-32)33-15-7-29(8-16-33)30-9-17-34(18-10-30)40(35-19-23-37(41)24-20-35)36-21-25-38(42)26-22-36/h3-26,41-42H,1-2H3 | |
2008159777_18_chem | 2008159777_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 61 69 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.42466 7.15068 0.00000 0
M V30 2 C 8.41096 6.34247 0.00000 0
M V30 3 C 5.52055 7.15068 0.00000 0
M V30 4 C 5.50685 6.35616 0.00000 0
M V30 5 C 9.86301 2.17808 0.00000 0
M V30 6 C 9.84932 1.34247 0.00000 0
M V30 7 C 6.97260 3.86301 0.00000 0
M V30 8 C 6.97260 4.67123 0.00000 0
M V30 9 C 9.86301 -1.13699 0.00000 0
M V30 10 C 9.86301 -0.31507 0.00000 0
M V30 11 C 7.65753 5.08219 0.00000 0
M V30 12 N 7.54795 6.06849 0.00000 0
M V30 13 C 4.08219 -0.31507 0.00000 0
M V30 14 C 4.08219 -1.15068 0.00000 0
M V30 15 C 2.63014 2.17808 0.00000 0
M V30 16 C 2.63014 1.34247 0.00000 0
M V30 17 C 6.97260 1.35616 0.00000 0
M V30 18 C 6.97260 2.17808 0.00000 0
M V30 19 C 6.26027 0.93151 0.00000 0
M V30 20 C 9.13699 5.93151 0.00000 0
M V30 21 C 7.65753 3.41096 0.00000 0
M V30 22 N 7.56164 2.72603 0.00000 0
M V30 23 C 9.16438 0.91781 0.00000 0
M V30 24 C 12.46575 2.50685 0.00000 0
M V30 25 C 11.65753 2.75342 0.00000 0
M V30 26 C 9.13699 2.58904 0.00000 0
M V30 27 C 8.42466 2.16438 0.00000 0
M V30 28 C 5.50685 -1.12329 0.00000 0
M V30 29 C 4.78082 -1.56164 0.00000 0
M V30 30 C 9.13699 7.58904 0.00000 0
M V30 31 C 10.58904 0.12329 0.00000 0
M V30 32 N 10.39726 1.05479 0.00000 0
M V30 33 C 3.34247 0.93151 0.00000 0
M V30 34 C 4.08219 1.36986 0.00000 0
M V30 35 C 4.76712 0.10959 0.00000 0
M V30 36 C 6.95890 6.35616 0.00000 0
M V30 37 N 4.61644 1.06849 0.00000 0
M V30 38 C 6.97260 7.17808 0.00000 0
M V30 39 C 8.42466 3.86301 0.00000 0
M V30 40 C 8.42466 4.69863 0.00000 0
M V30 41 C 4.08219 2.16438 0.00000 0
M V30 42 C 5.52055 1.35616 0.00000 0
M V30 43 C 5.52055 2.16438 0.00000 0
M V30 44 C 6.26027 2.58904 0.00000 0
M V30 45 C 11.30137 -1.15068 0.00000 0
M V30 46 C 11.30137 -0.31507 0.00000 0
M V30 47 C 8.42466 1.35616 0.00000 0
M V30 48 C 9.86301 6.35616 0.00000 0
M V30 49 C 9.86301 7.16438 0.00000 0
M V30 50 C 5.52055 -0.32877 0.00000 0
M V30 51 C 10.60274 -1.57534 0.00000 0
M V30 52 C 6.23288 7.58904 0.00000 0
M V30 53 C 11.26027 1.31507 0.00000 0
M V30 54 C 12.13699 1.15068 0.00000 0
M V30 55 C 12.69863 1.72603 0.00000 0
M V30 56 C 3.32877 2.60274 0.00000 0
M V30 57 C 11.10959 2.15068 0.00000 0
M V30 58 C 6.26027 5.91781 0.00000 0
M V30 59 C 11.35616 3.52055 0.00000 0
M V30 60 C 4.93151 5.79452 0.00000 0
M V30 61 C 6.23288 -1.53425 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 13 14
M V30 8 1 15 16
M V30 9 1 17 18
M V30 10 1 19 42
M V30 11 1 20 48
M V30 12 1 21 22
M V30 13 1 23 47
M V30 14 1 24 25
M V30 15 1 26 27
M V30 16 1 28 29
M V30 17 1 30 49
M V30 18 1 31 32
M V30 19 1 45 51
M V30 20 1 21 39
M V30 21 1 33 34
M V30 22 1 4 60
M V30 23 1 35 50
M V30 24 1 22 27
M V30 25 1 53 57
M V30 26 1 38 52
M V30 27 1 35 37
M V30 28 1 36 58
M V30 29 1 43 44
M V30 30 1 2 12
M V30 31 1 11 40
M V30 32 1 41 56
M V30 33 1 54 55
M V30 34 1 31 46
M V30 35 1 37 42
M V30 36 1 12 36
M V30 37 1 32 53
M V30 38 1 34 37
M V30 39 1 18 22
M V30 40 2 36 38
M V30 41 2 39 40
M V30 42 2 34 41
M V30 43 2 42 43
M V30 44 2 18 44
M V30 45 2 45 46
M V30 46 2 27 47
M V30 47 2 48 49
M V30 48 2 28 50
M V30 49 2 9 51
M V30 50 2 3 52
M V30 51 2 5 26
M V30 52 2 53 54
M V30 53 2 13 35
M V30 54 2 24 55
M V30 55 2 15 56
M V30 56 2 25 57
M V30 57 2 4 58
M V30 58 2 1 30
M V30 59 2 8 11
M V30 60 2 14 29
M V30 61 2 16 33
M V30 62 2 10 31
M V30 63 2 7 21
M V30 64 2 17 19
M V30 65 2 6 23
M V30 66 2 2 20
M V30 67 1 59 25
M V30 68 1 28 61
M V30 69 1 6 32
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
73.00000
> <Source>
2008159777_18_chem
$$$$
| Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1 | [C][C][=C][C][=C][C][Branch2][#Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][=Branch1][=Branch2][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][#C][=C][Ring2][Branch1][N] | InChI=1S/C57H48N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-42H,1-3H3 | |
2008160065_12_chem | 2008160065_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.25275 3.05495 0.00000 0
M V30 2 C 7.37363 1.52747 0.00000 0
M V30 3 C 10.93407 1.53846 0.00000 0
M V30 4 C 10.08791 -0.01099 0.00000 0
M V30 5 C 10.06593 3.05495 0.00000 0
M V30 6 O 5.32967 3.53846 0.00000 0
M V30 7 C 12.51648 1.75824 0.00000 0
M V30 8 C 8.26374 -0.01099 0.00000 0
M V30 9 C 3.80220 1.51648 0.00000 0
M V30 10 S 5.37363 1.75824 0.00000 0
M V30 11 O 5.34066 -0.01099 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 3 4
M V30 3 2 1 5
M V30 4 1 3 5
M V30 5 2 2 8
M V30 6 1 4 8
M V30 7 1 3 7
M V30 8 1 9 10
M V30 9 2 10 6
M V30 10 1 2 10
M V30 11 2 10 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
91.00000
> <Source>
2008160065_12_chem
$$$$
| Cc1ccc(S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3 | |
2008160118_4_chem | 2008160118_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.41026 2.35897 0.00000 0
M V30 2 C 9.46154 2.35897 0.00000 0
M V30 3 C 11.61538 0.61538 0.00000 0
M V30 4 C 11.41026 -0.38462 0.00000 0
M V30 5 C 11.43590 3.30769 0.00000 0
M V30 6 C 11.64103 2.25641 0.00000 0
M V30 7 C 4.84615 3.43590 0.00000 0
M V30 8 C 5.05128 2.46154 0.00000 0
M V30 9 C 3.89744 4.84615 0.00000 0
M V30 10 C 3.89744 3.71795 0.00000 0
M V30 11 C 8.48718 4.23077 0.00000 0
M V30 12 C 4.87179 5.07692 0.00000 0
M V30 13 C 5.07692 6.10256 0.00000 0
M V30 14 C 9.89744 1.48718 0.00000 0
M V30 15 C 6.46154 4.23077 0.00000 0
M V30 16 N 5.30769 4.46154 0.00000 0
M V30 17 C 12.58974 2.00000 0.00000 0
M V30 18 C 12.61538 0.87179 0.00000 0
M V30 19 C 12.15385 -1.05128 0.00000 0
M V30 20 N 10.92308 1.64103 0.00000 0
M V30 21 C 7.94872 3.30769 0.00000 0
M V30 22 C 4.25641 1.64103 0.00000 0
M V30 23 C 4.33333 6.84615 0.00000 0
M V30 24 C 7.97436 5.07692 0.00000 0
M V30 25 C 6.94872 5.07692 0.00000 0
M V30 26 C 6.97436 3.28205 0.00000 0
M V30 27 C 9.41026 0.56410 0.00000 0
M V30 28 C 8.43590 0.56410 0.00000 0
M V30 29 C 13.15385 3.66667 0.00000 0
M V30 30 C 13.35897 2.69231 0.00000 0
M V30 31 C 3.38462 2.00000 0.00000 0
M V30 32 C 3.15385 3.00000 0.00000 0
M V30 33 C 13.15385 -0.76923 0.00000 0
M V30 34 C 13.33333 0.25641 0.00000 0
M V30 35 C 3.38462 6.43590 0.00000 0
M V30 36 C 3.20513 5.41026 0.00000 0
M V30 37 C 12.20513 4.00000 0.00000 0
M V30 38 C 7.89744 1.46154 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 24
M V30 7 1 12 13
M V30 8 1 14 27
M V30 9 1 15 16
M V30 10 1 19 33
M V30 11 1 14 20
M V30 12 1 1 21
M V30 13 1 29 37
M V30 14 1 22 31
M V30 15 1 23 35
M V30 16 1 28 38
M V30 17 1 21 26
M V30 18 1 17 30
M V30 19 1 15 25
M V30 20 1 9 36
M V30 21 1 10 32
M V30 22 1 7 16
M V30 23 2 24 25
M V30 24 2 15 26
M V30 25 2 27 28
M V30 26 2 29 30
M V30 27 2 31 32
M V30 28 2 33 34
M V30 29 2 35 36
M V30 30 2 5 37
M V30 31 2 11 21
M V30 32 2 1 38
M V30 33 2 13 23
M V30 34 2 8 22
M V30 35 2 4 19
M V30 36 1 18 34
M V30 37 1 3 20
M V30 38 2 2 14
M V30 39 2 18 3
M V30 40 1 17 18
M V30 41 2 6 17
M V30 42 1 6 20
M V30 43 1 12 16
M V30 44 2 9 12
M V30 45 2 10 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
39.00000
> <Source>
2008160118_4_chem
$$$$
| c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1 | [C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring2][=Branch1] | InChI=1S/C36H24N2/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38/h1-24H | |
2008161737_15_chem | 2008161737_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.50000 6.06000 0.00000 0
M V30 2 C 4.02000 4.64000 0.00000 0
M V30 3 C 8.24000 4.64000 0.00000 0
M V30 4 C 4.46000 1.30000 0.00000 0
M V30 5 C 8.64000 1.30000 0.00000 0
M V30 6 C 1.84000 5.90000 0.00000 0
M V30 7 C 11.88000 5.94000 0.00000 0
M V30 8 C 11.88000 -0.70000 0.00000 0
M V30 9 C 1.88000 -0.78000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 6 2
M V30 2 1 1 2
M V30 3 1 4 2
M V30 4 1 5 3
M V30 5 1 5 8
M V30 6 1 3 7
M V30 7 1 1 3
M V30 8 1 4 9
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H2
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
50.00000
> <Source>
2008161737_15_chem
$$$$
| CCC(C)CC(C)CC | [C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C] | InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3 | |
2008161737_18_chem | 2008161737_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.05172 6.77586 0.00000 0
M V30 2 C 6.01724 1.03448 0.00000 0
M V30 3 C 3.13793 2.46552 0.00000 0
M V30 4 C 8.12069 5.34483 0.00000 0
M V30 5 C 6.01724 3.79310 0.00000 0
M V30 6 C 3.13793 5.34483 0.00000 0
M V30 7 C 8.12069 2.46552 0.00000 0
M V30 8 C 1.25862 6.48276 0.00000 0
M V30 9 C 1.24138 0.67241 0.00000 0
M V30 10 C 11.31034 6.48276 0.00000 0
M V30 11 C 11.29310 0.68966 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 5 1
M V30 2 1 3 6
M V30 3 1 4 7
M V30 4 1 1 4
M V30 5 1 2 3
M V30 6 1 8 6
M V30 7 1 3 9
M V30 8 1 2 5
M V30 9 1 1 6
M V30 10 1 10 4
M V30 11 1 7 2
M V30 12 1 7 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
58.00000
> <Source>
2008161737_18_chem
$$$$
| CC1C(C)C2CC1C(C)C2C | [C][C][C][Branch1][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Ring1][=Branch1][C] | InChI=1S/C11H20/c1-6-7(2)11-5-10(6)8(3)9(11)4/h6-11H,5H2,1-4H3 | |
2008163035_4_chem | 2008163035_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.85714 -0.14286 0.00000 0
M V30 2 S 6.71429 0.57143 0.00000 0
M V30 3 C 10.71429 6.00000 0.00000 0
M V30 4 S 6.57143 6.71429 0.00000 0
M V30 5 C 12.57143 3.00000 0.00000 0
M V30 6 C 5.28571 3.00000 0.00000 0
M V30 7 C 1.42857 2.85714 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 5
M V30 4 1 3 5
M V30 5 2 6 7
M V30 6 1 4 6
M V30 7 1 6 2
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
7.00000
> <Source>
2008163035_4_chem
$$$$
| C=C1SCCCS1 | [C][=C][S][C][C][C][S][Ring1][=Branch1] | InChI=1S/C5H8S2/c1-5-6-3-2-4-7-5/h1-4H2 | |
2008163045_138_chem | 2008163045_138_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.39130 -0.08696 0.00000 0
M V30 2 N 9.43478 -0.52174 0.00000 0
M V30 3 N 6.69565 -0.52174 0.00000 0
M V30 4 C 3.95652 -1.17391 0.00000 0
M V30 5 C 2.30435 -0.13043 0.00000 0
M V30 6 O 5.04348 -0.13043 0.00000 0
M V30 7 N 8.04348 1.78261 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 4 5
M V30 4 1 4 6
M V30 5 1 3 6
M V30 6 2 7 1
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
23.00000
> <Source>
2008163045_138_chem
$$$$
| CCONC(=N)N | [C][C][O][N][C][=Branch1][C][=N][N] | InChI=1S/C3H9N3O/c1-2-7-6-3(4)5/h2H2,1H3,(H4,4,5,6) | |
2008163087_5_chem | 2008163087_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 38 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.60417 0.85417 0.00000 0
M V30 2 O 9.39583 0.93750 0.00000 0
M V30 3 C 10.70833 0.83333 0.00000 0
M V30 4 C 10.72917 0.18750 0.00000 0
M V30 5 C 11.87500 0.83333 0.00000 0
M V30 6 C 12.52083 1.02083 0.00000 0
M V30 7 C 4.06250 0.20833 0.00000 0
M V30 8 C 4.08333 0.83333 0.00000 0
M V30 9 C 5.25000 0.85417 0.00000 0
M V30 10 C 5.25000 0.22917 0.00000 0
M V30 11 C 11.87500 0.22917 0.00000 0
M V30 12 C 3.45833 0.06250 0.00000 0
M V30 13 C 7.58333 0.25000 0.00000 0
M V30 14 C 8.33333 0.25000 0.00000 0
M V30 15 C 3.41667 1.06250 0.00000 0
M V30 16 C 7.27083 0.81250 0.00000 0
M V30 17 O 6.25000 0.93750 0.00000 0
M V30 18 C 12.52083 0.00000 0.00000 0
M V30 19 C 4.66667 -0.08333 0.00000 0
M V30 20 C 10.10417 1.12500 0.00000 0
M V30 21 C 11.31250 -0.12500 0.00000 0
M V30 22 C 11.29167 1.12500 0.00000 0
M V30 23 O 9.95833 1.87500 0.00000 0
M V30 24 C 4.70833 1.14583 0.00000 0
M V30 25 O 2.89583 0.60417 0.00000 0
M V30 26 O 3.06250 -0.47917 0.00000 0
M V30 27 C 5.83333 1.14583 0.00000 0
M V30 28 C 7.58333 1.39583 0.00000 0
M V30 29 O 5.66667 1.89583 0.00000 0
M V30 30 O 12.58333 -0.50000 0.00000 0
M V30 31 O 12.58333 1.70833 0.00000 0
M V30 32 O 3.06250 1.72917 0.00000 0
M V30 33 C 8.31250 1.37500 0.00000 0
M V30 34 O 12.77083 0.58333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 5 11
M V30 7 1 7 12
M V30 8 1 13 14
M V30 9 1 8 15
M V30 10 1 16 17
M V30 11 1 11 18
M V30 12 1 7 19
M V30 13 1 3 20
M V30 14 1 5 22
M V30 15 1 8 24
M V30 16 1 16 28
M V30 17 1 1 33
M V30 18 1 9 24
M V30 19 1 11 21
M V30 20 1 10 19
M V30 21 1 9 27
M V30 22 1 3 22
M V30 23 1 2 20
M V30 24 1 17 27
M V30 25 1 12 25
M V30 26 1 15 25
M V30 27 2 27 29
M V30 28 2 13 16
M V30 29 2 1 14
M V30 30 2 18 30
M V30 31 2 20 23
M V30 32 2 6 31
M V30 33 2 12 26
M V30 34 2 32 15
M V30 35 2 28 33
M V30 36 1 4 21
M V30 37 1 6 34
M V30 38 1 18 34
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
48.00000
> <Source>
2008163087_5_chem
$$$$
| O=C(Oc1ccc(OC(=O)C2CCC3C(=O)OC(=O)C3C2)cc1)C1CCC2C(=O)OC(=O)C2C1 | [O][=C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O] | InChI=1S/C24H22O10/c25-19(11-1-7-15-17(9-11)23(29)33-21(15)27)31-13-3-5-14(6-4-13)32-20(26)12-2-8-16-18(10-12)24(30)34-22(16)28/h3-6,11-12,15-18H,1-2,7-10H2 | |
2008163150_15_chem | 2008163150_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.44444 0.84615 0.00000 0
M V30 2 C 10.68376 2.12821 0.00000 0
M V30 3 C 10.68376 9.39316 0.00000 0
M V30 4 C 10.67521 7.58120 0.00000 0
M V30 5 C 9.15385 6.65812 0.00000 0
M V30 6 C 12.24786 6.66667 0.00000 0
M V30 7 C 9.15385 4.85470 0.00000 0
M V30 8 C 12.24786 4.86325 0.00000 0
M V30 9 C 10.69231 3.94872 0.00000 0
M V30 10 O 10.47863 -0.27350 0.00000 0
M V30 11 C 8.20513 2.10256 0.00000 0
M V30 12 C 6.84615 2.10256 0.00000 0
M V30 13 C 11.94017 0.84615 0.00000 0
M V30 14 C 6.84615 -0.41026 0.00000 0
M V30 15 C 8.24786 -0.41026 0.00000 0
M V30 16 O 13.46154 1.05128 0.00000 0
M V30 17 C 8.92308 9.37607 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 4 5
M V30 3 2 6 8
M V30 4 2 7 9
M V30 5 1 11 12
M V30 6 1 1 11
M V30 7 1 12 14
M V30 8 1 1 15
M V30 9 1 10 13
M V30 10 1 14 15
M V30 11 2 3 17
M V30 12 1 3 4
M V30 13 1 4 6
M V30 14 1 9 8
M V30 15 1 5 7
M V30 16 1 9 2
M V30 17 1 2 13
M V30 18 2 13 16
M V30 19 1 1 10
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
117.00000
> <Source>
2008163150_15_chem
$$$$
| C=Cc1ccc(C2C(=O)OC23CCCC3)cc1 | [C][=C][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][O][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | InChI=1S/C15H16O2/c1-2-11-5-7-12(8-6-11)13-14(16)17-15(13)9-3-4-10-15/h2,5-8,13H,1,3-4,9-10H2 | |
2008163184_36_chem | 2008163184_36_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.48276 1.79310 0.00000 0
M V30 2 C 8.72414 3.34483 0.00000 0
M V30 3 C 6.79310 1.41379 0.00000 0
M V30 4 C 8.37931 0.65517 0.00000 0
M V30 5 C 8.37931 8.62069 0.00000 0
M V30 6 C 6.86207 7.86207 0.00000 0
M V30 7 N 3.51724 6.62069 0.00000 0
M V30 8 C 2.27586 3.34483 0.00000 0
M V30 9 C 1.51724 1.79310 0.00000 0
M V30 10 C 4.10345 1.37931 0.00000 0
M V30 11 C 2.65517 0.65517 0.00000 0
M V30 12 C 8.75862 6.00000 0.00000 0
M V30 13 C 9.51724 7.48276 0.00000 0
M V30 14 C 4.10345 7.86207 0.00000 0
M V30 15 C 1.41379 4.65517 0.00000 0
M V30 16 C 2.24138 6.06897 0.00000 0
M V30 17 C 9.55172 4.68966 0.00000 0
M V30 18 C 5.51724 0.55172 0.00000 0
M V30 19 C 2.65517 8.62069 0.00000 0
M V30 20 N 6.82759 3.31034 0.00000 0
M V30 21 N 3.51724 3.31034 0.00000 0
M V30 22 N 6.82759 6.62069 0.00000 0
M V30 23 C 10.27586 1.65517 0.00000 0
M V30 24 C 8.51724 9.44828 0.00000 0
M V30 25 C 1.55172 7.41379 0.00000 0
M V30 26 C 0.34483 8.24138 0.00000 0
M V30 27 C 2.51724 9.51724 0.00000 0
M V30 28 C 9.34483 9.62069 0.00000 0
M V30 29 C 10.27586 7.58621 0.00000 0
M V30 30 C 10.55172 0.75862 0.00000 0
M V30 31 C 8.51724 -0.17241 0.00000 0
M V30 32 C 1.79310 -0.44828 0.00000 0
M V30 33 C 2.51724 -0.13793 0.00000 0
M V30 34 C 0.72414 1.65517 0.00000 0
M V30 35 C 0.75862 7.58621 0.00000 0
M V30 36 N 5.20690 9.03448 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 10 11
M V30 5 1 12 13
M V30 6 1 7 14
M V30 7 1 15 16
M V30 8 1 12 17
M V30 9 1 10 18
M V30 10 1 19 25
M V30 11 1 3 20
M V30 12 1 8 21
M V30 13 1 6 22
M V30 14 1 2 20
M V30 15 1 26 35
M V30 16 1 7 16
M V30 17 1 33 32
M V30 18 1 19 27
M V30 19 1 13 29
M V30 20 1 35 25
M V30 21 1 5 24
M V30 22 1 1 23
M V30 23 2 14 19
M V30 24 2 16 25
M V30 25 2 10 21
M V30 26 2 8 15
M V30 27 2 3 18
M V30 28 2 5 13
M V30 29 2 9 11
M V30 30 2 1 4
M V30 31 2 2 17
M V30 32 2 12 22
M V30 33 2 6 36
M V30 34 1 11 33
M V30 35 1 8 9
M V30 36 1 9 34
M V30 37 1 4 31
M V30 38 1 23 30
M V30 39 1 24 28
M V30 40 1 14 36
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
29.00000
> <Source>
2008163184_36_chem
$$$$
| CCC1=C(C)c2cc3[nH]c(nc4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4CC)c(C)c3CC | [C][C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Ring2][=Branch2][N][=C][N][=C][Branch2][Ring1][Branch2][C][=C][NH1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][O][C][C] | InChI=1S/C31H37N5/c1-9-20-17(6)25-14-29-22(11-3)19(8)30(35-29)36-31-23(12-4)18(7)26(34-31)15-28-21(10-2)16(5)24(32-28)13-27(20)33-25/h13-15,32H,9-12H2,1-8H3,(H,34,35,36) | |
2008163194_8_chem | 2008163194_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.93182 1.25000 0.00000 0
M V30 2 O 0.81818 1.48864 0.00000 0
M V30 3 C 5.47727 1.26136 0.00000 0
M V30 4 C 2.54545 1.27273 0.00000 0
M V30 5 C 8.37500 1.21591 0.00000 0
M V30 6 O 9.65909 1.40909 0.00000 0
M V30 7 C 2.87500 1.84091 0.00000 0
M V30 8 C 3.60227 1.84091 0.00000 0
M V30 9 C 8.01136 1.84091 0.00000 0
M V30 10 C 7.35227 1.84091 0.00000 0
M V30 11 C 6.96591 1.25000 0.00000 0
M V30 12 C 7.34091 0.62500 0.00000 0
M V30 13 C 8.00000 0.62500 0.00000 0
M V30 14 C 3.57955 0.63636 0.00000 0
M V30 15 C 2.90909 0.63636 0.00000 0
M V30 16 C 5.30682 -0.12500 0.00000 0
M V30 17 C 5.34091 2.92045 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 7 8
M V30 2 1 9 10
M V30 3 2 5 9
M V30 4 1 1 14
M V30 5 1 11 12
M V30 6 2 10 11
M V30 7 1 5 13
M V30 8 2 12 13
M V30 9 2 14 15
M V30 10 1 3 11
M V30 11 1 3 16
M V30 12 1 3 17
M V30 13 1 1 3
M V30 14 2 8 1
M V30 15 2 7 4
M V30 16 1 4 15
M V30 17 1 5 6
M V30 18 1 4 2
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
88.00000
> <Source>
2008163194_8_chem
$$$$
| CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | [C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 | |
2008164554_16_chem | 2008164554_16_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.85294 6.41176 0.00000 0
M V30 2 C 4.51471 5.52941 0.00000 0
M V30 3 C 5.17647 5.22059 0.00000 0
M V30 4 C 5.22059 4.75000 0.00000 0
M V30 5 C 5.92647 4.41176 0.00000 0
M V30 6 N 6.60294 3.76471 0.00000 0
M V30 7 C 2.20588 3.55882 0.00000 0
M V30 8 C 4.51471 3.54412 0.00000 0
M V30 9 C 8.11765 3.60294 0.00000 0
M V30 10 N 5.13235 3.30882 0.00000 0
M V30 11 C 1.75000 2.98529 0.00000 0
M V30 12 C 8.69118 2.95588 0.00000 0
M V30 13 N 8.61765 2.22059 0.00000 0
M V30 14 C 1.05882 1.39706 0.00000 0
M V30 15 C 2.75000 1.38235 0.00000 0
M V30 16 N 1.66176 2.22059 0.00000 0
M V30 17 C 9.69118 1.36765 0.00000 0
M V30 18 C 1.05882 0.58824 0.00000 0
M V30 19 C 2.77941 0.58824 0.00000 0
M V30 20 C 7.97059 0.55882 0.00000 0
M V30 21 C 9.70588 0.52941 0.00000 0
M V30 22 O 10.14706 0.35294 0.00000 0
M V30 23 C 5.17647 6.79412 0.00000 0
M V30 24 C 4.51471 6.39706 0.00000 0
M V30 25 C 5.85294 5.61765 0.00000 0
M V30 26 C 4.51471 4.35294 0.00000 0
M V30 27 N 3.50000 3.76471 0.00000 0
M V30 28 C 3.45588 4.47059 0.00000 0
M V30 29 C 2.48529 4.47059 0.00000 0
M V30 30 C 6.85294 4.45588 0.00000 0
M V30 31 C 7.85294 4.45588 0.00000 0
M V30 32 C 5.92647 3.55882 0.00000 0
M V30 33 N 2.89706 3.27941 0.00000 0
M V30 34 N 7.23529 3.33824 0.00000 0
M V30 35 O 0.38235 0.35294 0.00000 0
M V30 36 O 2.16176 0.33824 0.00000 0
M V30 37 O 7.32353 0.33824 0.00000 0
M V30 38 O 9.10294 0.33824 0.00000 0
M V30 39 C 7.98529 1.42647 0.00000 0
M V30 40 O 3.22059 0.36765 0.00000 0
M V30 41 O 1.42647 0.33824 0.00000 0
M V30 42 O 8.36765 0.32353 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 23
M V30 2 1 3 25
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 6 30
M V30 6 1 8 26
M V30 7 1 9 31
M V30 8 1 8 27
M V30 9 1 6 32
M V30 10 1 9 12
M V30 11 1 12 13
M V30 12 1 16 14
M V30 13 1 15 16
M V30 14 1 13 17
M V30 15 1 14 18
M V30 16 1 21 22
M V30 17 2 23 24
M V30 18 2 1 25
M V30 19 2 2 3
M V30 20 2 4 26
M V30 21 2 28 29
M V30 22 2 30 31
M V30 23 2 5 32
M V30 24 2 20 37
M V30 25 1 24 2
M V30 26 1 28 27
M V30 27 1 33 27
M V30 28 2 7 33
M V30 29 1 7 29
M V30 30 1 11 7
M V30 31 1 15 19
M V30 32 2 19 36
M V30 33 1 19 40
M V30 34 1 18 41
M V30 35 2 18 35
M V30 36 1 20 39
M V30 37 1 13 39
M V30 38 1 20 42
M V30 39 2 21 38
M V30 40 1 17 21
M V30 41 2 8 10
M V30 42 1 10 32
M V30 43 1 6 34
M V30 44 2 9 34
M V30 45 1 11 16
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
68.00000
> <Source>
2008164554_16_chem
$$$$
| O=C(O)CN(CC(=O)O)Cc1ccn(-c2cc(-c3ccccc3)cc(-n3ccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1 | [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][=C][N][Branch2][Ring2][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][=N][Ring1][#C][=N][Ring2][Ring1][O][N][=Ring2][Ring1][S] | InChI=1S/C27H27N7O8/c35-24(36)14-31(15-25(37)38)12-20-6-8-33(29-20)22-10-19(18-4-2-1-3-5-18)11-23(28-22)34-9-7-21(30-34)13-32(16-26(39)40)17-27(41)42/h1-11H,12-17H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42) | |
2008164715_14_chem | 2008164715_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 47 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.62162 -1.40541 0.00000 0
M V30 2 C 3.28829 -1.89189 0.00000 0
M V30 3 N 4.09910 -0.47748 0.00000 0
M V30 4 C 8.99099 -1.36937 0.00000 0
M V30 5 C 9.32432 -1.89189 0.00000 0
M V30 6 C 3.61261 0.26126 0.00000 0
M V30 7 C 2.71171 0.76577 0.00000 0
M V30 8 C 3.27928 0.76577 0.00000 0
M V30 9 C 9.29730 0.77477 0.00000 0
M V30 10 C 9.87387 0.77477 0.00000 0
M V30 11 C 8.98198 0.25225 0.00000 0
M V30 12 C 2.38739 0.24324 0.00000 0
M V30 13 C 1.71171 0.31532 0.00000 0
M V30 14 C 10.19820 0.25225 0.00000 0
M V30 15 C 10.70270 0.34234 0.00000 0
M V30 16 C 2.69369 -0.27928 0.00000 0
M V30 17 C 3.29730 -0.27928 0.00000 0
M V30 18 C 5.09910 -0.04505 0.00000 0
M V30 19 C 5.68468 -0.04505 0.00000 0
M V30 20 C 6.89189 -0.04505 0.00000 0
M V30 21 C 7.48649 -0.04505 0.00000 0
M V30 22 N 8.31532 -0.46847 0.00000 0
M V30 23 C 9.29730 -0.27928 0.00000 0
M V30 24 C 9.90090 -0.27928 0.00000 0
M V30 25 C 4.78378 -0.56757 0.00000 0
M V30 26 C 6.00000 -0.56757 0.00000 0
M V30 27 C 6.58559 -0.56757 0.00000 0
M V30 28 C 7.80180 -0.55856 0.00000 0
M V30 29 C 2.71171 -0.85586 0.00000 0
M V30 30 C 3.27928 -0.85586 0.00000 0
M V30 31 C 5.10811 -1.10811 0.00000 0
M V30 32 C 5.69369 -1.10811 0.00000 0
M V30 33 C 6.90991 -1.10811 0.00000 0
M V30 34 C 7.48649 -1.10811 0.00000 0
M V30 35 C 9.29730 -0.84685 0.00000 0
M V30 36 C 9.88288 -0.84685 0.00000 0
M V30 37 C 2.39640 -1.39640 0.00000 0
M V30 38 C 1.71171 -1.29730 0.00000 0
M V30 39 C 10.19820 -1.36036 0.00000 0
M V30 40 C 10.71171 -1.27928 0.00000 0
M V30 41 C 2.69369 -1.89189 0.00000 0
M V30 42 C 9.90991 -1.89189 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 5
M V30 3 1 3 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 2 9 11
M V30 7 1 12 13
M V30 8 1 14 15
M V30 9 1 12 16
M V30 10 1 6 17
M V30 11 1 18 19
M V30 12 1 20 21
M V30 13 1 11 22
M V30 14 1 11 23
M V30 15 1 14 24
M V30 16 1 3 25
M V30 17 1 26 27
M V30 18 1 22 28
M V30 19 1 29 30
M V30 20 1 25 31
M V30 21 1 26 32
M V30 22 1 27 33
M V30 23 1 28 34
M V30 24 1 35 36
M V30 25 2 4 35
M V30 26 1 1 3
M V30 27 1 37 38
M V30 28 1 39 40
M V30 29 1 37 41
M V30 30 1 39 42
M V30 31 2 7 12
M V30 32 2 6 8
M V30 33 2 10 14
M V30 34 2 16 17
M V30 35 2 23 24
M V30 36 2 18 25
M V30 37 2 19 26
M V30 38 2 20 27
M V30 39 2 21 28
M V30 40 2 31 32
M V30 41 2 33 34
M V30 42 2 29 37
M V30 43 2 1 30
M V30 44 2 36 39
M V30 45 2 2 41
M V30 46 2 5 42
M V30 47 1 4 22
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
111.00000
> <Source>
2008164715_14_chem
$$$$
| Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][S][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][=C][Ring2][Ring2][=Branch2] | InChI=1S/C40H36N2/c1-29-5-17-35(18-6-29)41(36-19-7-30(2)8-20-36)39-25-13-33(14-26-39)34-15-27-40(28-16-34)42(37-21-9-31(3)10-22-37)38-23-11-32(4)12-24-38/h5-28H,1-4H3 | |
2008165156_6_chem | 2008165156_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 41 4 0 0
M V30 BEGIN ATOM
M V30 1 C 2.16038 2.16981 0.00000 0
M V30 2 C 2.73585 2.16981 0.00000 0
M V30 3 C 1.86792 1.66981 0.00000 0
M V30 4 C 3.02830 1.66981 0.00000 0
M V30 5 C 8.22642 1.60377 0.00000 0
M V30 6 C 9.39623 1.60377 0.00000 0
M V30 7 N 9.97170 1.69811 0.00000 0
M V30 8 C 2.74528 1.15094 0.00000 0
M V30 9 C 8.50943 1.08491 0.00000 0
M V30 10 C 9.10377 1.08491 0.00000 0
M V30 11 C 4.72642 1.16038 0.00000 0
M V30 12 C 6.08491 1.14151 0.00000 0
M V30 13 C 2.15094 0.84906 0.00000 0
M V30 14 C 2.73585 0.84906 0.00000 0
M V30 15 C 8.52830 0.78302 0.00000 0
M V30 16 C 9.08491 0.78302 0.00000 0
M V30 17 C 1.84906 0.32075 0.00000 0
M V30 18 C 3.02830 0.33019 0.00000 0
M V30 19 C 8.22642 0.30189 0.00000 0
M V30 20 C 9.39623 0.27358 0.00000 0
M V30 21 N 9.96226 0.37736 0.00000 0
M V30 22 C 2.15094 -0.18868 0.00000 0
M V30 23 C 2.74528 -0.18868 0.00000 0
M V30 24 C 8.52830 -0.25472 0.00000 0
M V30 25 C 9.10377 -0.25472 0.00000 0
M V30 26 C 8.50943 2.09434 0.00000 0
M V30 27 C 9.09434 2.09434 0.00000 0
M V30 28 C 2.13208 1.15094 0.00000 0
M V30 29 C 3.73585 1.16981 0.00000 0
M V30 30 C 7.33019 1.13208 0.00000 0
M V30 31 C 10.94340 0.75472 0.00000 0
M V30 32 C 10.94340 0.11321 0.00000 0
M V30 33 C 10.94340 1.45283 0.00000 0
M V30 34 C 10.94340 2.08491 0.00000 0
M V30 35 C 10.94340 0.11321 0.00000 0
M V30 36 C 10.94340 0.75472 0.00000 0
M V30 37 C 10.94340 1.45283 0.00000 0
M V30 38 C 10.94340 2.08491 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 5 26
M V30 5 1 6 27
M V30 6 1 6 7
M V30 7 2 4 8
M V30 8 2 5 9
M V30 9 2 6 10
M V30 10 1 8 28
M V30 11 1 9 10
M V30 12 2 13 14
M V30 13 2 15 16
M V30 14 1 13 17
M V30 15 1 14 18
M V30 16 1 18 29
M V30 17 1 15 19
M V30 18 1 16 20
M V30 19 1 20 21
M V30 20 2 17 22
M V30 21 2 18 23
M V30 22 2 19 24
M V30 23 2 20 25
M V30 24 1 22 23
M V30 25 1 24 25
M V30 26 2 26 27
M V30 27 2 3 28
M V30 28 2 11 29
M V30 29 2 12 30
M V30 30 1 4 29
M V30 31 1 11 12
M V30 32 1 5 30
M V30 33 1 19 30
M V30 34 1 7 34
M V30 35 1 7 33
M V30 36 1 21 31
M V30 37 1 21 32
M V30 38 1 32 35
M V30 39 1 31 36
M V30 40 1 33 37
M V30 41 1 34 38
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 32 35) XBONDS=(1 37) LABEL=C2H5
M V30 2 SUP 0 ATOMS=(2 31 36) XBONDS=(1 36) LABEL=C2H5
M V30 3 SUP 0 ATOMS=(2 33 37) XBONDS=(1 35) LABEL=C2H5
M V30 4 SUP 0 ATOMS=(2 34 38) XBONDS=(1 34) LABEL=C2H5
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
106.00000
> <Source>
2008165156_6_chem
$$$$
| CCN(CC)c1ccc(C(=CC=C(c2ccccc2)c2ccccc2)c2ccc(N(CC)CC)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch2][Ring1][=Branch1][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][P] | InChI=1S/C36H40N2/c1-5-37(6-2)33-23-19-31(20-24-33)36(32-21-25-34(26-22-32)38(7-3)8-4)28-27-35(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-28H,5-8H2,1-4H3 | |
2008168439_6_chem | 2008168439_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 19.92308 2.33333 0.00000 0
M V30 2 C 21.58974 3.33333 0.00000 0
M V30 3 C 23.33333 2.30769 0.00000 0
M V30 4 O 16.61538 1.61538 0.00000 0
M V30 5 O 26.30769 1.53846 0.00000 0
M V30 6 C 19.89744 0.25641 0.00000 0
M V30 7 C 23.35897 0.28205 0.00000 0
M V30 8 C 17.97436 -0.25641 0.00000 0
M V30 9 C 25.25641 -0.33333 0.00000 0
M V30 10 O 17.76923 -2.10256 0.00000 0
M V30 11 O 25.07692 5.28205 0.00000 0
M V30 12 C 21.61538 -0.76923 0.00000 0
M V30 13 O 25.02564 -2.12821 0.00000 0
M V30 14 C 18.00000 2.84615 0.00000 0
M V30 15 C 25.33333 2.79487 0.00000 0
M V30 16 O 17.76923 5.33333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 2 3
M V30 3 1 1 6
M V30 4 2 3 7
M V30 5 1 6 8
M V30 6 1 7 9
M V30 7 2 6 12
M V30 8 2 11 15
M V30 9 1 4 8
M V30 10 2 8 10
M V30 11 2 14 16
M V30 12 1 4 14
M V30 13 1 1 14
M V30 14 1 7 12
M V30 15 1 3 15
M V30 16 1 5 15
M V30 17 1 5 9
M V30 18 2 9 13
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
39.00000
> <Source>
2008168439_6_chem
$$$$
| O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12 | [O][=C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][#C][Ring1][O] | InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H | |
2008169174_16_chem | 2008169174_16_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 46 48 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.29032 4.90323 0.00000 0
M V30 2 C 8.27957 4.40860 0.00000 0
M V30 3 O 7.53763 4.09677 0.00000 0
M V30 4 O 9.55914 4.47312 0.00000 0
M V30 5 C 8.96774 4.06452 0.00000 0
M V30 6 C 9.04301 3.27957 0.00000 0
M V30 7 O 8.81720 5.32258 0.00000 0
M V30 8 C 6.37634 3.25806 0.00000 0
M V30 9 C 7.66667 3.25806 0.00000 0
M V30 10 O 9.55914 3.16129 0.00000 0
M V30 11 C 5.70968 2.87097 0.00000 0
M V30 12 C 7.05376 2.87097 0.00000 0
M V30 13 C 8.37634 2.88172 0.00000 0
M V30 14 O 6.33333 3.97849 0.00000 0
M V30 15 O 8.30108 2.19355 0.00000 0
M V30 16 C 5.69892 2.10753 0.00000 0
M V30 17 C 7.05376 2.09677 0.00000 0
M V30 18 O 5.07527 1.89247 0.00000 0
M V30 19 C 4.55914 1.89247 0.00000 0
M V30 20 C 6.40860 1.69892 0.00000 0
M V30 21 C 7.65591 1.75269 0.00000 0
M V30 22 C 5.04301 1.07527 0.00000 0
M V30 23 C 1.07527 1.08602 0.00000 0
M V30 24 C 1.65591 1.08602 0.00000 0
M V30 25 C 0.27957 0.37634 0.00000 0
M V30 26 C 2.04301 0.53763 0.00000 0
M V30 27 C 3.36559 0.52688 0.00000 0
M V30 28 C 4.67742 0.51613 0.00000 0
M V30 29 C 1.09677 -0.33333 0.00000 0
M V30 30 C 2.03226 0.24731 0.00000 0
M V30 31 C 1.65591 -0.33333 0.00000 0
M V30 32 C 2.43011 -0.32258 0.00000 0
M V30 33 C 3.34409 0.25806 0.00000 0
M V30 34 C 2.96774 -0.32258 0.00000 0
M V30 35 C 3.74194 -0.32258 0.00000 0
M V30 36 C 4.66667 0.23656 0.00000 0
M V30 37 C 4.29032 -0.32258 0.00000 0
M V30 38 O 4.51613 2.54839 0.00000 0
M V30 39 O 7.59140 1.18280 0.00000 0
M V30 40 C 2.40860 1.07527 0.00000 0
M V30 41 C 2.98925 1.07527 0.00000 0
M V30 42 C 3.73118 1.07527 0.00000 0
M V30 43 C 4.29032 1.07527 0.00000 0
M V30 44 C 5.06452 -0.30108 0.00000 0
M V30 45 O 5.03226 3.25806 0.00000 0
M V30 46 C 4.12903 3.25806 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 7 1
M V30 2 1 1 2
M V30 3 1 2 3
M V30 4 1 2 5
M V30 5 1 4 5
M V30 6 1 5 6
M V30 7 1 14 8
M V30 8 1 3 9
M V30 9 1 6 10
M V30 10 2 8 11
M V30 11 1 8 12
M V30 12 1 9 12
M V30 13 1 9 13
M V30 14 1 6 13
M V30 15 1 13 15
M V30 16 1 11 16
M V30 17 1 16 18
M V30 18 1 18 19
M V30 19 2 16 20
M V30 20 1 17 20
M V30 21 2 23 24
M V30 22 1 23 25
M V30 23 1 24 26
M V30 24 1 26 40
M V30 25 1 27 41
M V30 26 1 27 42
M V30 27 1 28 43
M V30 28 1 22 28
M V30 29 1 25 29
M V30 30 1 30 31
M V30 31 1 30 32
M V30 32 1 33 34
M V30 33 1 33 35
M V30 34 1 36 37
M V30 35 2 19 38
M V30 36 2 40 41
M V30 37 2 42 43
M V30 38 2 29 31
M V30 39 2 32 34
M V30 40 2 35 37
M V30 41 1 46 45
M V30 42 1 45 11
M V30 43 2 12 17
M V30 44 1 15 21
M V30 45 1 17 21
M V30 46 2 21 39
M V30 47 1 19 22
M V30 48 1 36 44
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
93.00000
> <Source>
2008169174_16_chem
$$$$
| CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc2c(c(O)c1OC)C1OC(CO)C(O)C(O)C1OC2=O | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1][=O] | InChI=1S/C36H46O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(38)44-26-23-25-29(31(40)33(26)43-2)34-35(46-36(25)42)32(41)30(39)27(24-37)45-34/h4-5,7-8,10-11,13-14,16-17,19-20,23,27,30,32,34-35,37,39-41H,3,6,9,12,15,18,21-22,24H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19- | |
2008169191_29_chem | 2008169191_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 36 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.14966 3.24490 0.00000 0
M V30 2 C 3.91156 3.25850 0.00000 0
M V30 3 N 3.07483 3.69388 0.00000 0
M V30 4 C 4.02041 2.37415 0.00000 0
M V30 5 C 11.13605 2.40136 0.00000 0
M V30 6 C 4.74150 2.06122 0.00000 0
M V30 7 C 6.91156 2.42177 0.00000 0
M V30 8 C 8.31973 2.41497 0.00000 0
M V30 9 C 6.21769 2.00000 0.00000 0
M V30 10 C 9.04082 1.99320 0.00000 0
M V30 11 C 10.44218 2.00000 0.00000 0
M V30 12 C 11.74150 1.84354 0.00000 0
M V30 13 C 4.82993 1.22449 0.00000 0
M V30 14 C 6.21088 1.17007 0.00000 0
M V30 15 N 11.31973 1.21088 0.00000 0
M V30 16 C 3.42857 1.10204 0.00000 0
M V30 17 C 7.63265 1.17007 0.00000 0
M V30 18 O 10.48980 1.31293 0.00000 0
M V30 19 C 4.16327 0.74830 0.00000 0
M V30 20 N 5.38776 0.86395 0.00000 0
M V30 21 C 6.92517 0.74830 0.00000 0
M V30 22 C 4.42177 -0.04762 0.00000 0
M V30 23 C 5.24490 -0.04762 0.00000 0
M V30 24 O 4.44898 3.85714 0.00000 0
M V30 25 C 10.43537 3.65986 0.00000 0
M V30 26 C 3.34694 1.89796 0.00000 0
M V30 27 C 9.04762 4.45578 0.00000 0
M V30 28 C 12.52381 2.07483 0.00000 0
M V30 29 C 9.75510 3.23810 0.00000 0
M V30 30 C 9.75510 2.40136 0.00000 0
M V30 31 N 7.53061 2.11565 0.00000 0
M V30 32 O 8.91156 3.79592 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 25 1
M V30 2 1 2 4
M V30 3 2 1 5
M V30 4 1 31 8
M V30 5 1 7 9
M V30 6 1 8 10
M V30 7 1 11 5
M V30 8 1 5 12
M V30 9 1 12 28
M V30 10 2 6 13
M V30 11 1 9 14
M V30 12 2 12 15
M V30 13 1 13 20
M V30 14 1 15 18
M V30 15 1 19 13
M V30 16 1 14 20
M V30 17 1 14 21
M V30 18 1 17 21
M V30 19 2 22 23
M V30 20 2 29 25
M V30 21 2 30 11
M V30 22 2 4 26
M V30 23 2 16 19
M V30 24 1 3 2
M V30 25 1 26 16
M V30 26 1 29 30
M V30 27 1 27 32
M V30 28 1 10 30
M V30 29 1 32 29
M V30 30 1 23 20
M V30 31 1 19 22
M V30 32 1 4 6
M V30 33 1 7 31
M V30 34 1 31 17
M V30 35 1 11 18
M V30 36 2 2 24
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
147.00000
> <Source>
2008169191_29_chem
$$$$
| COc1ccc2c(C)noc2c1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1 | [C][O][C][=C][C][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Ring1][N][C][C][Ring2][Ring1][C] | InChI=1S/C25H28N4O3/c1-16-20-5-6-23(31-2)21(24(20)32-27-16)10-13-28-11-8-19(9-12-28)29-14-7-17-3-4-18(25(26)30)15-22(17)29/h3-7,14-15,19H,8-13H2,1-2H3,(H2,26,30) | |
2008169224_60_chem | 2008169224_60_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 1 0 0
M V30 BEGIN ATOM
M V30 1 C 4.70270 3.72973 0.00000 0
M V30 2 C 9.91892 3.62162 0.00000 0
M V30 3 N 11.27027 4.10811 0.00000 0
M V30 4 C 2.16216 2.24324 0.00000 0
M V30 5 C 12.13514 2.64865 0.00000 0
M V30 6 C 4.67568 2.21622 0.00000 0
M V30 7 C 5.94595 1.45946 0.00000 0
M V30 8 C 9.78378 2.21622 0.00000 0
M V30 9 C 8.48649 1.40541 0.00000 0
M V30 10 N 11.02703 1.72973 0.00000 0
M V30 11 C 5.91892 0.02703 0.00000 0
M V30 12 C 8.48649 0.00000 0.00000 0
M V30 13 C 4.67568 -0.72973 0.00000 0
M V30 14 N 3.29730 0.21622 0.00000 0
M V30 15 N 7.08108 -0.56757 0.00000 0
M V30 16 C 9.78378 -0.78378 0.00000 0
M V30 17 O 10.86486 0.13514 0.00000 0
M V30 18 C 3.40541 4.48649 0.00000 0
M V30 19 C 2.16216 3.72973 0.00000 0
M V30 20 C 3.45946 1.48649 0.00000 0
M V30 21 O 9.59459 -2.08108 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 18
M V30 2 1 2 3
M V30 3 1 4 19
M V30 4 1 5 3
M V30 5 1 6 20
M V30 6 1 6 7
M V30 7 1 8 9
M V30 8 1 8 10
M V30 9 1 7 11
M V30 10 1 9 12
M V30 11 1 13 14
M V30 12 1 11 13
M V30 13 1 11 15
M V30 14 1 12 15
M V30 15 1 12 16
M V30 16 1 16 17
M V30 17 2 18 19
M V30 18 2 1 6
M V30 19 2 2 8
M V30 20 2 4 20
M V30 21 2 10 5
M V30 22 2 16 21
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
37.00000
> <Source>
2008169224_60_chem
$$$$
| NCC(Cc1ccccc1)NC(Cc1c[nH]cn1)C(=O)O | [N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O] | InChI=1S/C15H20N4O2/c16-8-12(6-11-4-2-1-3-5-11)19-14(15(20)21)7-13-9-17-10-18-13/h1-5,9-10,12,14,19H,6-8,16H2,(H,17,18)(H,20,21) | |
2008169374_22_chem | 2008169374_22_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 2 0 0
M V30 BEGIN ATOM
M V30 1 C 8.50000 -0.63793 0.00000 0
M V30 2 S 7.46552 -0.39655 0.00000 0
M V30 3 C 9.74138 0.08621 0.00000 0
M V30 4 C 8.89655 0.08621 0.00000 0
M V30 5 C 10.13793 -0.63793 0.00000 0
M V30 6 N 10.84483 -0.41379 0.00000 0
M V30 7 C 14.32759 -0.60345 0.00000 0
M V30 8 N 14.96552 -0.43103 0.00000 0
M V30 9 C 13.06897 0.08621 0.00000 0
M V30 10 C 13.89655 0.08621 0.00000 0
M V30 11 C 12.63793 -0.62069 0.00000 0
M V30 12 N 11.67241 -0.41379 0.00000 0
M V30 13 S 14.18966 1.05172 0.00000 0
M V30 14 C 8.91379 -1.34483 0.00000 0
M V30 15 C 9.72414 -1.34483 0.00000 0
M V30 16 C 13.91379 -1.34483 0.00000 0
M V30 17 C 13.06897 -1.34483 0.00000 0
M V30 18 O 14.65517 1.03448 0.00000 0
M V30 19 O 6.62069 -0.41379 0.00000 0
M V30 20 O 6.62069 -0.41379 0.00000 0
M V30 21 O 6.62069 -0.41379 0.00000 0
M V30 22 O 14.65517 1.03448 0.00000 0
M V30 23 O 14.65517 1.03448 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 5 6
M V30 3 1 9 10
M V30 4 1 1 14
M V30 5 1 5 15
M V30 6 1 11 17
M V30 7 2 14 15
M V30 8 2 16 17
M V30 9 2 7 10
M V30 10 2 6 12
M V30 11 1 10 13
M V30 12 2 9 11
M V30 13 1 11 12
M V30 14 2 3 5
M V30 15 2 1 4
M V30 16 1 1 2
M V30 17 1 7 16
M V30 18 1 7 8
M V30 19 1 19 2
M V30 20 2 2 20
M V30 21 2 2 21
M V30 22 1 18 13
M V30 23 2 13 22
M V30 24 2 13 23
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 19 20 21 2) XBONDS=(1 16) LABEL=HO3S
M V30 2 SUP 0 ATOMS=(4 13 18 22 23) XBONDS=(1 11) LABEL=SO3H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
58.00000
> <Source>
2008169374_22_chem
$$$$
| Nc1ccc(/N=N\c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O | [N][C][=C][C][=C][Branch2][Ring1][Branch1][/N][=N][\C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O] | InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)/b15-14- | |
2008170399_18_chem | 2008170399_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.73529 3.97059 0.00000 0
M V30 2 O 7.38235 6.20588 0.00000 0
M V30 3 C 2.76471 3.02941 0.00000 0
M V30 4 O 0.82353 4.29412 0.00000 0
M V30 5 C 4.38235 3.94118 0.00000 0
M V30 6 C 6.08824 3.02941 0.00000 0
M V30 7 C 9.35294 3.02941 0.00000 0
M V30 8 N 9.11765 1.44118 0.00000 0
M V30 9 C 6.08824 1.08824 0.00000 0
M V30 10 C 2.76471 1.05882 0.00000 0
M V30 11 O 0.79412 0.47059 0.00000 0
M V30 12 C 4.38235 0.14706 0.00000 0
M V30 13 C 7.73529 0.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 5
M V30 3 1 1 6
M V30 4 1 1 7
M V30 5 1 7 8
M V30 6 1 6 9
M V30 7 1 10 12
M V30 8 2 5 6
M V30 9 2 3 10
M V30 10 2 9 12
M V30 11 1 8 13
M V30 12 1 3 4
M V30 13 1 11 10
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
34.00000
> <Source>
2008170399_18_chem
$$$$
| CNCC(O)c1ccc(O)c(O)c1 | [C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 | |
2008170399_20_chem | 2008170399_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.12245 1.20408 0.00000 0
M V30 2 C 5.12245 2.65306 0.00000 0
M V30 3 C 8.65306 4.28571 0.00000 0
M V30 4 C 7.18367 4.30612 0.00000 0
M V30 5 C 6.40816 3.02041 0.00000 0
M V30 6 C 2.65306 2.63265 0.00000 0
M V30 7 C 7.24490 1.87755 0.00000 0
M V30 8 N 6.34694 1.04082 0.00000 0
M V30 9 O 1.16327 3.61224 0.00000 0
M V30 10 O 9.63265 3.87755 0.00000 0
M V30 11 C 2.65306 1.22449 0.00000 0
M V30 12 C 3.91837 0.48980 0.00000 0
M V30 13 C 3.89796 3.34694 0.00000 0
M V30 14 O 8.75510 5.95918 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 12 11
M V30 4 1 2 5
M V30 5 1 13 6
M V30 6 1 1 8
M V30 7 1 4 5
M V30 8 1 6 9
M V30 9 1 3 10
M V30 10 1 7 8
M V30 11 2 6 11
M V30 12 2 1 12
M V30 13 2 2 13
M V30 14 2 3 14
M V30 15 2 5 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
49.00000
> <Source>
2008170399_20_chem
$$$$
| O=C(O)Cc1c[nH]c2ccc(O)cc12 | [O][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1] | InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) | |
2008171589_3_chem | 2008171589_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.32143 2.19048 0.00000 0
M V30 2 C 2.05952 2.20238 0.00000 0
M V30 3 C 7.32143 2.14286 0.00000 0
M V30 4 N 6.30952 2.15476 0.00000 0
M V30 5 C 6.94048 -0.19048 0.00000 0
M V30 6 C 5.52381 -0.16667 0.00000 0
M V30 7 C 4.72619 1.23810 0.00000 0
M V30 8 N 4.67857 2.17857 0.00000 0
M V30 9 C 8.73810 2.13095 0.00000 0
M V30 10 N 5.48810 0.76190 0.00000 0
M V30 11 C 6.35714 1.22619 0.00000 0
M V30 12 C 5.54762 2.64286 0.00000 0
M V30 13 C 0.66667 2.21429 0.00000 0
M V30 14 C 8.27381 -0.20238 0.00000 0
M V30 15 O 5.54762 3.57143 0.00000 0
M V30 16 C 10.03571 2.11905 0.00000 0
M V30 17 O 7.16667 0.75000 0.00000 0
M V30 18 O 3.89286 0.78571 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 7 8
M V30 3 1 3 9
M V30 4 1 6 10
M V30 5 1 4 11
M V30 6 1 7 10
M V30 7 1 4 12
M V30 8 1 10 11
M V30 9 1 8 12
M V30 10 2 12 15
M V30 11 2 9 16
M V30 12 2 11 17
M V30 13 2 7 18
M V30 14 1 8 1
M V30 15 1 6 5
M V30 16 2 14 5
M V30 17 1 2 1
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
84.00000
> <Source>
2008171589_3_chem
$$$$
| C.C=CCn1c(=O)n(CC)c(=O)n(CC=C)c1=O | [C].[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][Ring1][=N][=O] | InChI=1S/C11H15N3O3.CH4/c1-4-7-13-9(15)12(6-3)10(16)14(8-5-2)11(13)17;/h4-5H,1-2,6-8H2,3H3;1H4 | |
2008174648_4_chem | 2008174648_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.52941 1.76471 0.00000 0
M V30 2 C 8.05882 1.76471 0.00000 0
M V30 3 O 5.23529 -0.70588 0.00000 0
M V30 4 O 9.67647 4.38235 0.00000 0
M V30 5 C 7.50000 6.38235 0.00000 0
M V30 6 C 1.05882 4.55882 0.00000 0
M V30 7 C 3.26471 6.41176 0.00000 0
M V30 8 C 5.29412 4.38235 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 8
M V30 2 1 3 2
M V30 3 1 8 2
M V30 4 1 1 3
M V30 5 1 5 8
M V30 6 1 4 5
M V30 7 1 6 7
M V30 8 1 8 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
34.00000
> <Source>
2008174648_4_chem
$$$$
| CCC1(CO)COC1 | [C][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1] | InChI=1S/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3 | |
2008174758_51_chem | 2008174758_51_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.09524 0.23810 0.00000 0
M V30 2 O 7.66667 2.47619 0.00000 0
M V30 3 C 2.38095 0.28571 0.00000 0
M V30 4 C 6.00000 0.33333 0.00000 0
M V30 5 C 0.85714 -0.23810 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 4
M V30 2 1 1 2
M V30 3 1 3 5
M V30 4 1 3 4
M V30 5 1 4 1
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
21.00000
> <Source>
2008174758_51_chem
$$$$
| CCC1CO1 | [C][C][C][C][O][Ring1][Ring1] | InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3 | |
2008175813_5_chem | 2008175813_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.99091 1.90909 0.00000 0
M V30 2 S 10.51364 1.83636 0.00000 0
M V30 3 C 7.02273 2.05000 0.00000 0
M V30 4 C 7.32273 1.50455 0.00000 0
M V30 5 C 9.64091 1.40000 0.00000 0
M V30 6 O 1.90000 2.66364 0.00000 0
M V30 7 C 6.40000 2.05000 0.00000 0
M V30 8 C 1.43182 2.04545 0.00000 0
M V30 9 O 0.82727 1.97273 0.00000 0
M V30 10 C 2.08636 1.85455 0.00000 0
M V30 11 O 1.24091 1.60000 0.00000 0
M V30 12 C 1.75455 1.40455 0.00000 0
M V30 13 C 6.06818 1.48182 0.00000 0
M V30 14 C 3.10000 1.42273 0.00000 0
M V30 15 O 2.68636 2.11818 0.00000 0
M V30 16 C 2.43636 1.61818 0.00000 0
M V30 17 N 5.57273 1.55909 0.00000 0
M V30 18 S 10.51364 1.15455 0.00000 0
M V30 19 O 3.01818 0.97273 0.00000 0
M V30 20 C 4.10909 1.11364 0.00000 0
M V30 21 O 4.03182 1.68636 0.00000 0
M V30 22 C 6.39091 0.94091 0.00000 0
M V30 23 C 7.00455 0.94545 0.00000 0
M V30 24 C 9.99545 0.93182 0.00000 0
M V30 25 C 3.52273 1.07727 0.00000 0
M V30 26 C 4.22727 0.87727 0.00000 0
M V30 27 O 4.85000 1.15000 0.00000 0
M V30 28 O 3.35455 0.62727 0.00000 0
M V30 29 C 5.28182 0.44545 0.00000 0
M V30 30 C 3.89545 0.43182 0.00000 0
M V30 31 C 8.31818 0.91364 0.00000 0
M V30 32 C 7.79545 0.65000 0.00000 0
M V30 33 C 8.73182 0.67727 0.00000 0
M V30 34 C 9.14545 0.91818 0.00000 0
M V30 35 O 7.78182 0.11818 0.00000 0
M V30 36 C 9.57727 0.67727 0.00000 0
M V30 37 C 4.59091 0.64545 0.00000 0
M V30 38 N 7.10909 0.65000 0.00000 0
M V30 39 C 1.98182 2.04545 0.00000 0
M V30 40 O 2.53182 1.29091 0.00000 0
M V30 41 O 4.69091 0.32273 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 5
M V30 3 2 3 7
M V30 4 1 8 10
M V30 5 1 8 12
M V30 6 1 7 13
M V30 7 1 14 15
M V30 8 1 12 16
M V30 9 1 14 16
M V30 10 1 16 40
M V30 11 1 2 18
M V30 12 1 14 19
M V30 13 1 20 21
M V30 14 2 13 22
M V30 15 2 4 23
M V30 16 1 5 24
M V30 17 1 19 25
M V30 18 1 25 26
M V30 19 1 20 26
M V30 20 1 18 24
M V30 21 1 22 23
M V30 22 1 17 29
M V30 23 1 25 30
M V30 24 1 23 38
M V30 25 1 31 32
M V30 26 1 31 33
M V30 27 1 33 34
M V30 28 1 34 36
M V30 29 1 24 36
M V30 30 1 30 37
M V30 31 1 32 38
M V30 32 1 28 30
M V30 33 1 37 41
M V30 34 1 29 37
M V30 35 2 32 35
M V30 36 1 39 6
M V30 37 1 39 10
M V30 38 1 10 15
M V30 39 1 8 9
M V30 40 1 11 12
M V30 41 1 3 4
M V30 42 1 17 13
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
220.00000
> <Source>
2008175813_5_chem
$$$$
| O.O=C(CCCCC1CCSS1)Nc1cccc(NCC(O)C(O)C(CCO)OC2OC(CO)C(O)C(O)C2O)c1 | [O].[O][=C][Branch1][N][C][C][C][C][C][C][C][S][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring2][C][C][O][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Ring2][Ring1][N] | InChI=1S/C26H42N2O10S2.H2O/c29-10-8-19(37-26-25(36)24(35)23(34)20(14-30)38-26)22(33)18(31)13-27-15-4-3-5-16(12-15)28-21(32)7-2-1-6-17-9-11-39-40-17;/h3-5,12,17-20,22-27,29-31,33-36H,1-2,6-11,13-14H2,(H,28,32);1H2 | |
2008176218_24_chem | 2008176218_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 16 2 0 0
M V30 BEGIN ATOM
M V30 1 N 5.66981 2.07547 0.00000 0
M V30 2 N 7.39623 2.09434 0.00000 0
M V30 3 S 4.06604 3.00000 0.00000 0
M V30 4 C 3.03774 3.00000 0.00000 0
M V30 5 F 11.23585 1.15094 0.00000 0
M V30 6 C 8.98113 1.16981 0.00000 0
M V30 7 C 3.04717 1.94340 0.00000 0
M V30 8 C 2.00000 3.00000 0.00000 0
M V30 9 N 1.47170 3.01887 0.00000 0
M V30 10 C 3.03774 4.05660 0.00000 0
M V30 11 O 7.90566 0.10377 0.00000 0
M V30 12 C 7.92453 1.16981 0.00000 0
M V30 13 C 5.14151 3.00000 0.00000 0
M V30 14 S 5.65094 3.91509 0.00000 0
M V30 15 C 7.91509 3.00943 0.00000 0
M V30 16 C 5.66981 1.01887 0.00000 0
M V30 17 C 5.66981 1.01887 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 4 7
M V30 3 1 4 8
M V30 4 1 4 10
M V30 5 1 1 2
M V30 6 1 1 16
M V30 7 2 13 14
M V30 8 1 3 13
M V30 9 1 13 1
M V30 10 1 2 15
M V30 11 1 2 12
M V30 12 2 12 11
M V30 13 1 6 12
M V30 14 1 6 5
M V30 15 1 16 17
M V30 16 3 9 8
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 16 17) XBONDS=(1 6) LABEL=C2H5
M V30 2 SUP 0 ATOMS=(2 9 8) XBONDS=(1 3) LABEL=NC
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
106.00000
> <Source>
2008176218_24_chem
$$$$
| CCN(C(=S)SC(C)(C)C#N)N(C)C(=O)CF | [C][C][N][Branch1][#C][C][=Branch1][C][=S][S][C][Branch1][C][C][Branch1][C][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][F] | InChI=1S/C10H16FN3OS2/c1-5-14(13(4)8(15)6-11)9(16)17-10(2,3)7-12/h5-6H2,1-4H3 | |
2008179635_9_chem | 2008179635_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.38462 0.76923 0.00000 0
M V30 2 C 3.69231 1.61538 0.00000 0
M V30 3 C 4.92308 2.38462 0.00000 0
M V30 4 S 1.15385 2.53846 0.00000 0
M V30 5 O 7.19231 2.65385 0.00000 0
M V30 6 N 2.57692 0.69231 0.00000 0
M V30 7 O 5.92308 0.46154 0.00000 0
M V30 8 C 2.69231 2.73077 0.00000 0
M V30 9 C 0.11538 -0.03846 0.00000 0
M V30 10 C 6.23077 1.73077 0.00000 0
M V30 11 C 8.03846 2.65385 0.00000 0
M V30 12 C 8.03846 2.65385 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 1 4
M V30 3 1 4 8
M V30 4 1 2 6
M V30 5 2 2 8
M V30 6 1 5 10
M V30 7 2 7 10
M V30 8 1 3 10
M V30 9 2 1 6
M V30 10 1 1 9
M V30 11 1 5 11
M V30 12 1 11 12
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 5 11 12) XBONDS=(1 6) LABEL=OC2H5
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
26.00000
> <Source>
2008179635_9_chem
$$$$
| CCOC(=O)Cc1csc(C)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | InChI=1S/C8H11NO2S/c1-3-11-8(10)4-7-5-12-6(2)9-7/h5H,3-4H2,1-2H3 | |
2008179641_19_chem | 2008179641_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.98462 2.44615 0.00000 0
M V30 2 C 3.33846 2.05385 0.00000 0
M V30 3 C 5.30769 2.44615 0.00000 0
M V30 4 C 4.66154 2.06154 0.00000 0
M V30 5 C 7.96923 2.42308 0.00000 0
M V30 6 C 8.63846 2.03077 0.00000 0
M V30 7 O 6.61538 3.28462 0.00000 0
M V30 8 C 6.68462 2.42308 0.00000 0
M V30 9 C 6.00769 2.04615 0.00000 0
M V30 10 C 7.33077 2.04615 0.00000 0
M V30 11 C 7.27692 1.34615 0.00000 0
M V30 12 C 4.65385 1.29231 0.00000 0
M V30 13 C 6.00000 1.26923 0.00000 0
M V30 14 C 8.63846 1.27692 0.00000 0
M V30 15 C 9.96154 1.28462 0.00000 0
M V30 16 C 2.00000 1.29231 0.00000 0
M V30 17 N 2.63846 0.97692 0.00000 0
M V30 18 C 3.33077 1.29231 0.00000 0
M V30 19 C 1.35385 0.90769 0.00000 0
M V30 20 C 4.00000 0.90000 0.00000 0
M V30 21 O 5.26923 0.96923 0.00000 0
M V30 22 C 9.31538 0.88462 0.00000 0
M V30 23 C 10.59231 0.94615 0.00000 0
M V30 24 O 1.29231 0.21538 0.00000 0
M V30 25 C 2.67692 0.14615 0.00000 0
M V30 26 C 2.00769 -0.25385 0.00000 0
M V30 27 C 9.30000 2.42308 0.00000 0
M V30 28 C 9.96923 2.03846 0.00000 0
M V30 29 O 6.60000 0.96154 0.00000 0
M V30 30 O 10.77692 0.94615 0.00000 0
M V30 31 O 10.97692 0.94615 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 8 9
M V30 5 1 8 10
M V30 6 1 10 11
M V30 7 2 6 14
M V30 8 1 15 28
M V30 9 1 16 17
M V30 10 1 17 18
M V30 11 1 16 19
M V30 12 1 18 20
M V30 13 1 12 21
M V30 14 1 14 22
M V30 15 1 15 23
M V30 16 1 19 24
M V30 17 1 17 25
M V30 18 1 24 26
M V30 19 1 25 26
M V30 20 2 7 8
M V30 21 2 1 4
M V30 22 2 3 9
M V30 23 2 27 28
M V30 24 2 5 10
M V30 25 2 2 18
M V30 26 2 12 20
M V30 27 2 15 22
M V30 28 2 13 29
M V30 29 1 13 9
M V30 30 1 6 27
M V30 31 1 4 12
M V30 32 1 21 13
M V30 33 2 23 30
M V30 34 1 23 31
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 23 30 31) XBONDS=(1 15) LABEL=COOH
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
130.00000
> <Source>
2008179641_19_chem
$$$$
| C/C(=C\c1ccc(C(=O)O)cc1)C(=O)c1cc2ccc(N3CCOCC3)cc2oc1=O | [C][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][Ring1][S][=O] | InChI=1S/C24H21NO6/c1-15(12-16-2-4-17(5-3-16)23(27)28)22(26)20-13-18-6-7-19(14-21(18)31-24(20)29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,27,28)/b15-12+ | |
2008179650_82_chem | 2008179650_82_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.96774 7.83871 0.00000 0
M V30 2 C 1.70968 9.93548 0.00000 0
M V30 3 C 3.51613 6.96774 0.00000 0
M V30 4 O 4.74194 8.16129 0.00000 0
M V30 5 C 0.48387 5.19355 0.00000 0
M V30 6 C 2.00000 4.32258 0.00000 0
M V30 7 N 1.77419 2.77419 0.00000 0
M V30 8 C 0.58065 1.54839 0.00000 0
M V30 9 N 3.22581 1.74194 0.00000 0
M V30 10 C 0.48387 6.96774 0.00000 0
M V30 11 C 3.51613 5.22581 0.00000 0
M V30 12 C 1.09677 -0.22581 0.00000 0
M V30 13 C 2.90323 -0.22581 0.00000 0
M V30 14 N 2.51613 9.93548 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 3 4
M V30 4 1 5 10
M V30 5 1 6 11
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 1 7 9
M V30 9 1 12 13
M V30 10 2 1 10
M V30 11 2 3 11
M V30 12 2 5 6
M V30 13 2 8 12
M V30 14 2 9 13
M V30 15 3 2 14
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 2 14) XBONDS=(1 1) LABEL=CN
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
31.00000
> <Source>
2008179650_82_chem
$$$$
| N#Cc1ccc(-n2cccn2)cc1O | [N][#C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][O] | InChI=1S/C10H7N3O/c11-7-8-2-3-9(6-10(8)14)13-5-1-4-12-13/h1-6,14H | |
2008179797_8_chem | 2008179797_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 1 0 0
M V30 BEGIN ATOM
M V30 1 C 5.44444 2.16667 0.00000 0
M V30 2 C 6.36111 2.18056 0.00000 0
M V30 3 C 4.94444 2.88889 0.00000 0
M V30 4 C 3.63889 1.36111 0.00000 0
M V30 5 C 4.40278 0.91667 0.00000 0
M V30 6 C 7.37500 0.93056 0.00000 0
M V30 7 C 8.06944 1.34722 0.00000 0
M V30 8 O 5.75000 0.20833 0.00000 0
M V30 9 N 6.51389 1.48611 0.00000 0
M V30 10 C 2.95833 0.95833 0.00000 0
M V30 11 C 8.80556 0.93056 0.00000 0
M V30 12 N 5.04167 1.47222 0.00000 0
M V30 13 N 2.08333 1.47222 0.00000 0
M V30 14 N 9.47222 1.48611 0.00000 0
M V30 15 N 10.20833 1.06944 0.00000 0
M V30 16 N 1.36111 1.05556 0.00000 0
M V30 17 O 2.77778 0.22222 0.00000 0
M V30 18 C 5.87500 0.93056 0.00000 0
M V30 19 O 8.69444 0.22222 0.00000 0
M V30 20 O 6.73611 3.01389 0.00000 0
M V30 21 C 4.08333 2.79167 0.00000 0
M V30 22 C 5.30556 3.61111 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 21
M V30 3 1 4 5
M V30 4 1 6 7
M V30 5 1 1 3
M V30 6 1 2 9
M V30 7 1 4 10
M V30 8 1 6 9
M V30 9 1 7 11
M V30 10 1 5 12
M V30 11 1 1 12
M V30 12 1 10 13
M V30 13 1 12 18
M V30 14 1 11 14
M V30 15 1 14 15
M V30 16 1 9 18
M V30 17 1 13 16
M V30 18 2 10 17
M V30 19 2 8 18
M V30 20 2 11 19
M V30 21 2 2 20
M V30 22 1 22 3
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
72.00000
> <Source>
2008179797_8_chem
$$$$
| CC(C)C1C(=O)N(CCC(=O)NN)C(=O)N1CCC(=O)NN | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][Ring1][=N][C][C][C][=Branch1][C][=O][N][N] | InChI=1S/C12H22N6O4/c1-7(2)10-11(21)18(6-4-9(20)16-14)12(22)17(10)5-3-8(19)15-13/h7,10H,3-6,13-14H2,1-2H3,(H,15,19)(H,16,20) | |
2008180875_26_chem | 2008180875_26_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 21 2 0 0
M V30 BEGIN ATOM
M V30 1 C 9.90741 1.18519 0.00000 0
M V30 2 C 10.78704 1.18519 0.00000 0
M V30 3 C 6.69444 0.44444 0.00000 0
M V30 4 C 8.50926 0.38889 0.00000 0
M V30 5 C 9.42593 0.37963 0.00000 0
M V30 6 C 11.26852 0.35185 0.00000 0
M V30 7 C 4.20370 0.62037 0.00000 0
M V30 8 C 4.89815 0.61111 0.00000 0
M V30 9 O 5.25000 0.60185 0.00000 0
M V30 10 O 5.62963 0.60185 0.00000 0
M V30 11 C 9.90741 -0.43519 0.00000 0
M V30 12 C 10.80556 -0.43519 0.00000 0
M V30 13 C 7.15741 1.22222 0.00000 0
M V30 14 C 8.07407 1.22222 0.00000 0
M V30 15 C 3.56481 0.62963 0.00000 0
M V30 16 C 7.13889 -0.39815 0.00000 0
M V30 17 C 8.04630 -0.39815 0.00000 0
M V30 18 C 12.06481 0.48148 0.00000 0
M V30 19 C 12.06481 0.48148 0.00000 0
M V30 20 C 12.06481 0.48148 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 14
M V30 3 1 1 5
M V30 4 1 2 6
M V30 5 1 4 5
M V30 6 1 6 18
M V30 7 1 5 11
M V30 8 1 6 12
M V30 9 1 16 17
M V30 10 1 11 12
M V30 11 2 13 14
M V30 12 2 7 15
M V30 13 2 3 16
M V30 14 2 4 17
M V30 15 1 3 13
M V30 16 1 10 3
M V30 17 1 7 8
M V30 18 2 8 9
M V30 19 1 8 10
M V30 20 1 18 19
M V30 21 1 19 20
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 7 8 9 10) XBONDS=(2 12 16) LABEL=CHCOO
M V30 2 SUP 0 ATOMS=(3 18 19 20) XBONDS=(1 6) LABEL=C3H7
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
108.00000
> <Source>
2008180875_26_chem
$$$$
| C=CC(=O)Oc1ccc(C2CCC(CCC)CC2)cc1 | [C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=C][C][C][C][C][Branch1][Ring2][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][#C] | InChI=1S/C18H24O2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2/h4,10-15H,2-3,5-9H2,1H3 | |
2008184403_8_chem | 2008184403_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.33333 0.14815 0.00000 0
M V30 2 C 12.29630 1.44444 0.00000 0
M V30 3 C 10.96296 7.18519 0.00000 0
M V30 4 C 10.92593 5.92593 0.00000 0
M V30 5 C 17.03704 1.48148 0.00000 0
M V30 6 C 17.03704 0.14815 0.00000 0
M V30 7 C 12.14815 3.85185 0.00000 0
M V30 8 N 11.96296 5.44444 0.00000 0
M V30 9 C 13.44444 2.11111 0.00000 0
M V30 10 N 13.29630 3.70370 0.00000 0
M V30 11 C 9.70370 7.96296 0.00000 0
M V30 12 Cl 9.62963 9.51852 0.00000 0
M V30 13 C 8.59259 7.25926 0.00000 0
M V30 14 Cl 7.18519 8.44444 0.00000 0
M V30 15 C 9.77778 5.22222 0.00000 0
M V30 16 C 10.14815 0.77778 0.00000 0
M V30 17 C 11.03704 1.88889 0.00000 0
M V30 18 C 11.03704 -0.33333 0.00000 0
M V30 19 C 14.62963 1.44444 0.00000 0
M V30 20 O 10.62963 3.70370 0.00000 0
M V30 21 C 15.88889 2.11111 0.00000 0
M V30 22 C 15.81481 -0.55556 0.00000 0
M V30 23 C 14.62963 0.11111 0.00000 0
M V30 24 N 13.29630 -0.37037 0.00000 0
M V30 25 C 8.59259 5.92593 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 13 14
M V30 8 1 11 13
M V30 9 1 15 25
M V30 10 1 4 8
M V30 11 1 7 10
M V30 12 1 16 17
M V30 13 1 16 18
M V30 14 1 1 18
M V30 15 1 2 17
M V30 16 1 9 19
M V30 17 1 19 21
M V30 18 1 6 22
M V30 19 1 22 23
M V30 20 1 23 24
M V30 21 2 13 25
M V30 22 2 19 23
M V30 23 2 3 11
M V30 24 2 4 15
M V30 25 2 7 20
M V30 26 2 2 9
M V30 27 1 5 21
M V30 28 2 1 24
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
27.00000
> <Source>
2008184403_8_chem
$$$$
| O=C(Nc1ccc(Cl)c(Cl)c1)Nc1c2c(nc3c1CCC3)CCCC2 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=Branch1][O][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N] | InChI=1S/C19H19Cl2N3O/c20-14-9-8-11(10-15(14)21)22-19(25)24-18-12-4-1-2-6-16(12)23-17-7-3-5-13(17)18/h8-10H,1-7H2,(H2,22,23,24,25) | |
2008185692_22_chem | 2008185692_22_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.62667 7.22667 0.00000 0
M V30 2 O 7.36000 6.80000 0.00000 0
M V30 3 C 9.77333 6.56000 0.00000 0
M V30 4 C 6.82667 5.42667 0.00000 0
M V30 5 C 6.82667 4.09333 0.00000 0
M V30 6 C 5.68000 4.74667 0.00000 0
M V30 7 O 4.42667 4.29333 0.00000 0
M V30 8 C 7.97333 4.74667 0.00000 0
M V30 9 O 8.96000 4.29333 0.00000 0
M V30 10 C 10.25333 4.76000 0.00000 0
M V30 11 C 11.38667 4.10667 0.00000 0
M V30 12 C 3.90667 2.93333 0.00000 0
M V30 13 C 6.82667 2.72000 0.00000 0
M V30 14 O 7.84000 2.29333 0.00000 0
M V30 15 C 9.09333 2.74667 0.00000 0
M V30 16 C 10.25333 2.08000 0.00000 0
M V30 17 C 4.54667 1.78667 0.00000 0
M V30 18 C 4.54667 0.42667 0.00000 0
M V30 19 C 5.66667 -0.24000 0.00000 0
M V30 20 O 6.68000 0.66667 0.00000 0
M V30 21 O 5.54667 -1.33333 0.00000 0
M V30 22 C 10.97333 7.25333 0.00000 0
M V30 23 C 12.56000 4.80000 0.00000 0
M V30 24 C 11.42667 2.74667 0.00000 0
M V30 25 O 2.46667 3.16000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 6 7
M V30 6 1 5 6
M V30 7 1 5 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 10 2 11 23
M V30 11 1 7 12
M V30 12 1 5 13
M V30 13 1 13 14
M V30 14 1 14 15
M V30 15 1 12 17
M V30 16 1 15 16
M V30 17 1 18 19
M V30 18 2 19 21
M V30 19 1 17 18
M V30 20 2 3 22
M V30 21 2 16 24
M V30 22 1 10 11
M V30 23 2 25 12
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
75.00000
> <Source>
2008185692_22_chem
$$$$
| C=CCOCC(COCC=C)(COCC=C)COC(=O)CCC=O.O | [C][=C][C][O][C][C][Branch1][=Branch1][C][O][C][C][=C][Branch1][=Branch1][C][O][C][C][=C][C][O][C][=Branch1][C][=O][C][C][C][=O].[O] | InChI=1S/C18H28O6.H2O/c1-4-10-21-13-18(14-22-11-5-2,15-23-12-6-3)16-24-17(20)8-7-9-19;/h4-6,9H,1-3,7-8,10-16H2;1H2 | |
2008185936_6_chem | 2008185936_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.35294 6.11765 0.00000 0
M V30 2 C 4.29412 3.76471 0.00000 0
M V30 3 N 5.11765 0.76471 0.00000 0
M V30 4 N 2.94118 0.76471 0.00000 0
M V30 5 C 2.47059 9.29412 0.00000 0
M V30 6 C 2.47059 7.05882 0.00000 0
M V30 7 C 4.23529 10.41176 0.00000 0
M V30 8 C 6.23529 9.23529 0.00000 0
M V30 9 C 6.23529 7.11765 0.00000 0
M V30 10 C 2.70588 2.58824 0.00000 0
M V30 11 O 0.00000 3.58824 0.00000 0
M V30 12 C 6.00000 2.52941 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 5 7
M V30 3 1 3 4
M V30 4 1 1 6
M V30 5 1 2 10
M V30 6 1 2 12
M V30 7 1 8 9
M V30 8 2 5 6
M V30 9 2 7 8
M V30 10 2 1 9
M V30 11 2 10 11
M V30 12 2 3 12
M V30 13 1 4 10
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
17.00000
> <Source>
2008185936_6_chem
$$$$
| O=C1NN=CC1c1ccccc1 | [O][=C][N][N][=C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C9H8N2O/c12-9-8(6-10-11-9)7-4-2-1-3-5-7/h1-6,8H,(H,11,12) | |
2008189554_37_chem | 2008189554_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 42 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.69298 3.89474 0.00000 0
M V30 2 O 7.02632 4.18421 0.00000 0
M V30 3 C 8.00877 3.67544 0.00000 0
M V30 4 C 9.06140 3.69298 0.00000 0
M V30 5 C 7.49123 3.67544 0.00000 0
M V30 6 C 5.78070 3.38596 0.00000 0
M V30 7 O 9.46491 3.77193 0.00000 0
M V30 8 C 7.21930 3.22807 0.00000 0
M V30 9 C 8.28070 3.21930 0.00000 0
M V30 10 C 1.18421 3.33333 0.00000 0
M V30 11 N 0.64912 3.22807 0.00000 0
M V30 12 N 1.53509 3.18421 0.00000 0
M V30 13 C 2.10526 3.33333 0.00000 0
M V30 14 C 6.69298 3.37719 0.00000 0
M V30 15 C 2.56140 3.07018 0.00000 0
M V30 16 N 1.08772 3.97368 0.00000 0
M V30 17 C 3.00000 3.33333 0.00000 0
M V30 18 C 3.47368 3.07018 0.00000 0
M V30 19 N 3.81579 3.45614 0.00000 0
M V30 20 C 4.42105 3.13158 0.00000 0
M V30 21 C 4.88596 3.37719 0.00000 0
M V30 22 O 4.31579 2.65789 0.00000 0
M V30 23 C 7.31579 2.79825 0.00000 0
M V30 24 C 7.91228 1.99123 0.00000 0
M V30 25 N 7.71930 2.76316 0.00000 0
M V30 26 C 8.38596 1.81579 0.00000 0
M V30 27 C 8.44737 1.28070 0.00000 0
M V30 28 C 8.94737 1.08772 0.00000 0
M V30 29 N 8.90351 0.67544 0.00000 0
M V30 30 C 9.45614 0.36842 0.00000 0
M V30 31 N 9.44737 -0.00877 0.00000 0
M V30 32 C 8.28070 4.13158 0.00000 0
M V30 33 C 8.79825 4.13158 0.00000 0
M V30 34 C 6.22807 4.15789 0.00000 0
M V30 35 C 5.78947 3.89474 0.00000 0
M V30 36 C 8.79825 3.21930 0.00000 0
M V30 37 C 5.33333 3.11404 0.00000 0
M V30 38 C 6.24561 3.11404 0.00000 0
M V30 39 O 6.85088 2.54386 0.00000 0
M V30 40 N 9.82456 0.78947 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 34
M V30 2 1 1 2
M V30 3 1 3 32
M V30 4 1 4 33
M V30 5 1 5 2
M V30 6 1 6 35
M V30 7 1 3 5
M V30 8 1 5 8
M V30 9 2 3 9
M V30 10 1 10 11
M V30 11 1 10 12
M V30 12 1 12 13
M V30 13 1 8 14
M V30 14 1 13 15
M V30 15 1 15 17
M V30 16 1 17 18
M V30 17 1 18 19
M V30 18 1 19 20
M V30 19 1 20 21
M V30 20 1 14 38
M V30 21 1 9 36
M V30 22 1 8 23
M V30 23 1 23 25
M V30 24 1 24 25
M V30 25 1 24 26
M V30 26 1 26 27
M V30 27 1 27 28
M V30 28 1 28 29
M V30 29 1 29 30
M V30 30 1 30 31
M V30 31 2 34 35
M V30 32 2 1 14
M V30 33 2 10 16
M V30 34 2 4 36
M V30 35 2 21 37
M V30 36 2 6 38
M V30 37 2 22 20
M V30 38 2 30 40
M V30 39 1 37 6
M V30 40 2 32 33
M V30 41 1 4 7
M V30 42 2 23 39
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
114.00000
> <Source>
2008189554_37_chem
$$$$
| N=C(N)NCCCCNC(=O)/C=C/c1ccc2c(c1)C(C(=O)NCCCCNC(=N)N)C(c1ccc(O)cc1)O2 | [N][=C][Branch1][C][N][N][C][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch2] | InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+ | |
2008189621_29_chem | 2008189621_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.86207 2.05172 0.00000 0
M V30 2 C 3.87931 0.65517 0.00000 0
M V30 3 C 1.37931 0.63793 0.00000 0
M V30 4 C 2.63793 -0.08621 0.00000 0
M V30 5 O 0.01724 1.46552 0.00000 0
M V30 6 C 2.60345 2.79310 0.00000 0
M V30 7 C 1.39655 2.05172 0.00000 0
M V30 8 O 6.25862 2.18966 0.00000 0
M V30 9 C 7.60345 2.77586 0.00000 0
M V30 10 C 8.87931 2.05172 0.00000 0
M V30 11 C 5.18966 2.77586 0.00000 0
M V30 12 O 5.00000 4.31034 0.00000 0
M V30 13 C 3.87931 3.48276 0.00000 0
M V30 14 C 10.12069 2.81034 0.00000 0
M V30 15 C 0.13793 -0.08621 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 6
M V30 4 1 1 11
M V30 5 1 8 11
M V30 6 1 8 9
M V30 7 1 9 10
M V30 8 1 5 7
M V30 9 1 1 13
M V30 10 1 3 7
M V30 11 1 3 5
M V30 12 1 3 15
M V30 13 1 2 4
M V30 14 2 11 12
M V30 15 1 7 6
M V30 16 2 10 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
58.00000
> <Source>
2008189621_29_chem
$$$$
| C=CCOC(=O)C1(C)CCC2(C)OC2C1 | [C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][=Branch2] | InChI=1S/C12H18O3/c1-4-7-14-10(13)11(2)5-6-12(3)9(8-11)15-12/h4,9H,1,5-8H2,2-3H3 | |
2008189659_402_chem | 2008189659_402_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.44118 4.35294 0.00000 0
M V30 2 N 1.11765 4.91176 0.00000 0
M V30 3 C 4.38235 4.35294 0.00000 0
M V30 4 N 3.23529 5.23529 0.00000 0
M V30 5 C 5.52941 4.58824 0.00000 0
M V30 6 S 2.61765 3.44118 0.00000 0
M V30 7 C 4.02941 3.17647 0.00000 0
M V30 8 C 5.97059 2.58824 0.00000 0
M V30 9 C 7.91176 1.67647 0.00000 0
M V30 10 C 8.52941 0.64706 0.00000 0
M V30 11 N 9.55882 0.85294 0.00000 0
M V30 12 C 6.29412 3.73529 0.00000 0
M V30 13 N 4.58824 2.52941 0.00000 0
M V30 14 O 6.50000 1.91176 0.00000 0
M V30 15 C 10.29412 1.73529 0.00000 0
M V30 16 C 10.38235 -0.55882 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 1 6
M V30 5 1 6 7
M V30 6 1 7 13
M V30 7 1 8 12
M V30 8 1 9 14
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 2 1 4
M V30 12 2 5 12
M V30 13 2 3 7
M V30 14 2 13 8
M V30 15 1 8 14
M V30 16 1 11 15
M V30 17 1 16 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
34.00000
> <Source>
2008189659_402_chem
$$$$
| CN(C)CCOc1ccc2nc(N)sc2n1 | [C][N][Branch1][C][C][C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=N][Ring1][#Branch2] | InChI=1S/C10H14N4OS/c1-14(2)5-6-15-8-4-3-7-9(13-8)16-10(11)12-7/h3-4H,5-6H2,1-2H3,(H2,11,12) | |
2008189659_419_chem | 2008189659_419_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 N 9.25806 1.12903 0.00000 0
M V30 2 C 5.12903 0.70968 0.00000 0
M V30 3 C 4.87097 1.90323 0.00000 0
M V30 4 C 8.41935 0.16129 0.00000 0
M V30 5 S 3.61290 0.41935 0.00000 0
M V30 6 N 1.54839 1.16129 0.00000 0
M V30 7 C 3.03226 1.00000 0.00000 0
M V30 8 S 5.90323 0.38710 0.00000 0
M V30 9 N 3.38710 2.45161 0.00000 0
M V30 10 C 7.19355 0.70968 0.00000 0
M V30 11 C 9.51613 2.12903 0.00000 0
M V30 12 C 10.67742 0.09677 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 11
M V30 2 2 2 3
M V30 3 1 4 10
M V30 4 1 2 5
M V30 5 1 1 12
M V30 6 1 8 2
M V30 7 1 3 9
M V30 8 1 1 4
M V30 9 1 8 10
M V30 10 1 7 5
M V30 11 2 9 7
M V30 12 1 7 6
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
31.00000
> <Source>
2008189659_419_chem
$$$$
| CN(C)CCSc1cnc(N)s1 | [C][N][Branch1][C][C][C][C][S][C][=C][N][=C][Branch1][C][N][S][Ring1][=Branch1] | InChI=1S/C7H13N3S2/c1-10(2)3-4-11-6-5-9-7(8)12-6/h5H,3-4H2,1-2H3,(H2,8,9) | |
2008189709_10_chem | 2008189709_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.83333 1.77778 0.00000 0
M V30 2 C 5.15556 1.77778 0.00000 0
M V30 3 C 7.11111 0.55556 0.00000 0
M V30 4 C 5.86667 0.57778 0.00000 0
M V30 5 C 9.17778 -0.62222 0.00000 0
M V30 6 C 7.82222 -0.62222 0.00000 0
M V30 7 C 5.16667 -0.62222 0.00000 0
M V30 8 C 3.80000 -0.62222 0.00000 0
M V30 9 C 7.82222 1.77778 0.00000 0
M V30 10 C 9.20000 1.77778 0.00000 0
M V30 11 C 9.84444 0.56667 0.00000 0
M V30 12 O 10.85556 0.84444 0.00000 0
M V30 13 C 3.15556 0.58889 0.00000 0
M V30 14 O 1.87778 0.85556 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 13 14
M V30 8 1 3 9
M V30 9 1 5 11
M V30 10 1 4 7
M V30 11 1 1 13
M V30 12 1 3 6
M V30 13 1 2 4
M V30 14 1 8 13
M V30 15 1 10 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
90.00000
> <Source>
2008189709_10_chem
$$$$
| OC1CCC(C2CCC(O)CC2)CC1 | [O][C][C][C][C][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][=N] | InChI=1S/C12H22O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h9-14H,1-8H2 | |
2008189778_9_chem | 2008189778_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.00000 1.06780 0.00000 0
M V30 2 C 2.54237 1.06780 0.00000 0
M V30 3 C 3.54237 1.08475 0.00000 0
M V30 4 C 7.96610 0.94915 0.00000 0
M V30 5 C 8.59322 1.08475 0.00000 0
M V30 6 O 9.42373 1.08475 0.00000 0
M V30 7 C 6.37288 0.96610 0.00000 0
M V30 8 C 5.61017 1.08475 0.00000 0
M V30 9 O 4.74576 1.08475 0.00000 0
M V30 10 C 2.54237 2.00000 0.00000 0
M V30 11 C 6.77966 1.62712 0.00000 0
M V30 12 C 7.57627 1.62712 0.00000 0
M V30 13 C 2.54237 0.18644 0.00000 0
M V30 14 C 6.77966 0.23729 0.00000 0
M V30 15 C 7.55932 0.23729 0.00000 0
M V30 16 O 5.61017 0.05085 0.00000 0
M V30 17 O 8.57627 0.08475 0.00000 0
M V30 18 C 10.32203 1.00000 0.00000 0
M V30 19 C 0.13559 0.94915 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 4 5
M V30 2 1 7 8
M V30 3 1 8 9
M V30 4 1 5 6
M V30 5 1 2 10
M V30 6 1 11 12
M V30 7 1 2 13
M V30 8 1 7 14
M V30 9 1 4 15
M V30 10 2 14 15
M V30 11 2 8 16
M V30 12 2 5 17
M V30 13 2 4 12
M V30 14 2 7 11
M V30 15 1 1 19
M V30 16 1 1 2
M V30 17 1 2 3
M V30 18 1 3 9
M V30 19 1 6 18
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
59.00000
> <Source>
2008189778_9_chem
$$$$
| CCC(C)(C)COC(=O)c1ccc(C(=O)OC)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | InChI=1S/C15H20O4/c1-5-15(2,3)10-19-14(17)12-8-6-11(7-9-12)13(16)18-4/h6-9H,5,10H2,1-4H3 | |
2008189871_18_chem | 2008189871_18_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.37931 6.89655 0.00000 0
M V30 2 C 7.51724 5.20690 0.00000 0
M V30 3 C 1.58621 5.24138 0.00000 0
M V30 4 C 0.20690 4.41379 0.00000 0
M V30 5 C 4.68966 5.24138 0.00000 0
M V30 6 C 3.00000 4.41379 0.00000 0
M V30 7 C 6.03448 4.48276 0.00000 0
M V30 8 C 8.93103 4.41379 0.00000 0
M V30 9 C 3.00000 2.79310 0.00000 0
M V30 10 C 6.03448 2.82759 0.00000 0
M V30 11 C 1.62069 1.96552 0.00000 0
M V30 12 O 4.41379 2.17241 0.00000 0
M V30 13 C 1.34483 0.65517 0.00000 0
M V30 14 C 8.93103 7.72414 0.00000 0
M V30 15 C 7.51724 6.86207 0.00000 0
M V30 16 C 10.37931 5.27586 0.00000 0
M V30 17 C 0.20690 2.75862 0.00000 0
M V30 18 C 8.93103 2.82759 0.00000 0
M V30 19 C 7.44828 2.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 14
M V30 2 1 2 15
M V30 3 1 3 4
M V30 4 1 5 6
M V30 5 1 5 7
M V30 6 1 2 8
M V30 7 1 8 16
M V30 8 1 6 9
M V30 9 1 7 10
M V30 10 1 11 17
M V30 11 2 9 11
M V30 12 1 9 12
M V30 13 1 10 12
M V30 14 1 18 19
M V30 15 1 11 13
M V30 16 2 14 15
M V30 17 2 1 16
M V30 18 2 3 6
M V30 19 2 2 7
M V30 20 2 4 17
M V30 21 2 8 18
M V30 22 2 10 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
29.00000
> <Source>
2008189871_18_chem
$$$$
| Cc1cccc2c1Oc1ccc3ccccc3c1C2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][=C] | InChI=1S/C18H14O/c1-12-5-4-7-14-11-16-15-8-3-2-6-13(15)9-10-17(16)19-18(12)14/h2-10H,11H2,1H3 | |
2008189923_7_chem | 2008189923_7_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.88000 4.84000 0.00000 0
M V30 2 C 4.96000 7.40000 0.00000 0
M V30 3 O 4.84000 10.16000 0.00000 0
M V30 4 C 7.12000 1.20000 0.00000 0
M V30 5 C 7.12000 3.68000 0.00000 0
M V30 6 C 4.80000 0.04000 0.00000 0
M V30 7 C 2.80000 3.68000 0.00000 0
M V30 8 Cl 0.04000 5.16000 0.00000 0
M V30 9 Cl 9.04000 5.16000 0.00000 0
M V30 10 C 2.80000 1.20000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 5
M V30 3 1 6 10
M V30 4 1 1 7
M V30 5 1 7 8
M V30 6 1 5 9
M V30 7 2 7 10
M V30 8 2 2 3
M V30 9 2 4 6
M V30 10 2 1 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
25.00000
> <Source>
2008189923_7_chem
$$$$
| O=Cc1c(Cl)cccc1Cl | [O][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | InChI=1S/C7H4Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-4H | |
2008189923_8_chem | 2008189923_8_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 33 4 0 0
M V30 BEGIN ATOM
M V30 1 C 5.01695 3.28814 0.00000 0
M V30 2 C 5.00000 2.15254 0.00000 0
M V30 3 C 3.13559 5.47458 0.00000 0
M V30 4 C 3.05085 6.67797 0.00000 0
M V30 5 C 6.91525 5.42373 0.00000 0
M V30 6 C 6.83051 6.67797 0.00000 0
M V30 7 C 2.22034 4.88136 0.00000 0
M V30 8 C 4.08475 4.91525 0.00000 0
M V30 9 C 7.88136 4.91525 0.00000 0
M V30 10 N 8.74576 5.55932 0.00000 0
M V30 11 C 2.18644 3.83051 0.00000 0
M V30 12 C 6.01695 3.84746 0.00000 0
M V30 13 C 4.06780 3.83051 0.00000 0
M V30 14 C 7.86441 3.83051 0.00000 0
M V30 15 C 8.72881 3.38983 0.00000 0
M V30 16 C 4.13559 1.66102 0.00000 0
M V30 17 C 5.98305 1.64407 0.00000 0
M V30 18 Cl 6.83051 2.30508 0.00000 0
M V30 19 C 6.00000 0.55932 0.00000 0
M V30 20 C 4.98305 0.03390 0.00000 0
M V30 21 C 6.00000 4.91525 0.00000 0
M V30 22 C 3.13559 3.27119 0.00000 0
M V30 23 C 6.93220 3.27119 0.00000 0
M V30 24 C 4.11864 0.52542 0.00000 0
M V30 25 N 0.89831 5.77966 0.00000 0
M V30 26 C 0.00000 3.38983 0.00000 0
M V30 27 C 0.71186 3.38983 0.00000 0
M V30 28 C 3.72881 6.67797 0.00000 0
M V30 29 C 7.52542 6.67797 0.00000 0
M V30 30 C 9.40678 3.38983 0.00000 0
M V30 31 Cl 2.88136 2.30508 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 25
M V30 5 1 5 9
M V30 6 1 9 10
M V30 7 1 7 11
M V30 8 1 12 21
M V30 9 1 1 13
M V30 10 1 1 12
M V30 11 1 14 23
M V30 12 1 14 15
M V30 13 1 2 16
M V30 14 1 17 18
M V30 15 1 17 19
M V30 16 1 20 24
M V30 17 2 3 7
M V30 18 2 8 13
M V30 19 2 9 14
M V30 20 2 11 22
M V30 21 2 2 17
M V30 22 2 16 24
M V30 23 2 19 20
M V30 24 1 11 26
M V30 25 1 16 31
M V30 26 2 12 23
M V30 27 1 22 13
M V30 28 1 3 8
M V30 29 2 21 5
M V30 30 1 4 28
M V30 31 1 6 29
M V30 32 1 26 27
M V30 33 1 15 30
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 4 28) XBONDS=(1 2) LABEL=CH2CH3
M V30 2 SUP 0 ATOMS=(2 6 29) XBONDS=(1 3) LABEL=CH2CH3
M V30 3 SUP 0 ATOMS=(2 26 27) XBONDS=(1 24) LABEL=CH2CH3
M V30 4 SUP 0 ATOMS=(2 15 30) XBONDS=(1 12) LABEL=CH2CH3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
59.00000
> <Source>
2008189923_8_chem
$$$$
| CCc1cc(C(c2cc(CC)c(N)c(CC)c2)c2c(Cl)cccc2Cl)cc(CC)c1N | [C][C][C][=C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][N][N] | InChI=1S/C27H32Cl2N2/c1-5-16-12-20(13-17(6-2)26(16)30)24(25-22(28)10-9-11-23(25)29)21-14-18(7-3)27(31)19(8-4)15-21/h9-15,24H,5-8,30-31H2,1-4H3 | |
2008189924_7_chem | 2008189924_7_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.96000 5.08000 0.00000 0
M V30 2 C 4.92000 2.36000 0.00000 0
M V30 3 C 7.28000 6.32000 0.00000 0
M V30 4 C 7.04000 9.40000 0.00000 0
M V30 5 C 9.56000 2.40000 0.00000 0
M V30 6 C 9.56000 5.08000 0.00000 0
M V30 7 C 7.24000 1.04000 0.00000 0
M V30 8 N 2.12000 7.24000 0.00000 0
M V30 9 C 8.72000 9.40000 0.00000 0
M V30 10 C 0.00000 0.80000 0.00000 0
M V30 11 C 1.72000 0.76000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 7 5
M V30 4 1 3 6
M V30 5 1 1 8
M V30 6 2 5 6
M V30 7 2 1 3
M V30 8 2 2 7
M V30 9 1 11 2
M V30 10 1 4 9
M V30 11 3 10 11
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 4 9) XBONDS=(1 2) LABEL=CH2CH3
M V30 2 SUP 0 ATOMS=(2 10 11) XBONDS=(1 9) LABEL=CH3CH2
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
25.00000
> <Source>
2008189924_7_chem
$$$$
| C#Cc1cccc(CC)c1N | [C][#C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N] | InChI=1S/C10H11N/c1-3-8-6-5-7-9(4-2)10(8)11/h1,5-7H,4,11H2,2H3 | |
2008189925_39_chem | 2008189925_39_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 34 4 0 0
M V30 BEGIN ATOM
M V30 1 C 6.00000 3.87755 0.00000 0
M V30 2 C 6.00000 4.85714 0.00000 0
M V30 3 C 5.02041 3.28571 0.00000 0
M V30 4 C 4.97959 2.14286 0.00000 0
M V30 5 O 4.91837 4.46939 0.00000 0
M V30 6 C 4.02041 4.95918 0.00000 0
M V30 7 C 3.10204 5.48980 0.00000 0
M V30 8 C 6.00000 0.53061 0.00000 0
M V30 9 C 6.00000 1.61224 0.00000 0
M V30 10 C 2.16327 4.87755 0.00000 0
M V30 11 C 2.16327 3.85714 0.00000 0
M V30 12 C 6.95918 5.42857 0.00000 0
M V30 13 C 6.83673 6.69388 0.00000 0
M V30 14 C 3.04082 6.69388 0.00000 0
M V30 15 Cl 2.85714 2.26531 0.00000 0
M V30 16 C 3.18367 3.30612 0.00000 0
M V30 17 C 4.06122 3.81633 0.00000 0
M V30 18 C 4.08163 1.63265 0.00000 0
M V30 19 C 4.95918 0.02041 0.00000 0
M V30 20 C 7.87755 3.81633 0.00000 0
M V30 21 C 7.00000 3.30612 0.00000 0
M V30 22 C 7.87755 4.91837 0.00000 0
M V30 23 C 8.73469 3.36735 0.00000 0
M V30 24 C 1.14286 3.36735 0.00000 0
M V30 25 N 8.73469 5.57143 0.00000 0
M V30 26 C 4.08163 0.53061 0.00000 0
M V30 27 N 0.85714 5.79592 0.00000 0
M V30 28 C 3.73469 6.69388 0.00000 0
M V30 29 C 0.44898 3.36735 0.00000 0
M V30 30 C 9.42857 3.36735 0.00000 0
M V30 31 C 7.53061 6.69388 0.00000 0
M V30 32 Cl 6.83673 2.26531 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 8 9
M V30 4 1 10 11
M V30 5 1 12 13
M V30 6 1 7 14
M V30 7 1 1 3
M V30 8 1 15 18
M V30 9 1 19 26
M V30 10 1 20 21
M V30 11 1 12 22
M V30 12 1 4 18
M V30 13 1 3 17
M V30 14 1 20 23
M V30 15 1 9 32
M V30 16 1 11 24
M V30 17 1 22 25
M V30 18 1 10 27
M V30 19 1 3 5
M V30 20 2 6 17
M V30 21 2 11 16
M V30 22 2 20 22
M V30 23 2 18 26
M V30 24 2 8 19
M V30 25 2 7 10
M V30 26 2 4 9
M V30 27 2 1 21
M V30 28 2 2 12
M V30 29 1 16 17
M V30 30 1 7 6
M V30 31 1 14 28
M V30 32 1 29 24
M V30 33 1 13 31
M V30 34 1 23 30
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 14 28) XBONDS=(1 6) LABEL=CH2CH3
M V30 2 SUP 0 ATOMS=(2 29 24) XBONDS=(1 16) LABEL=H3CH2C
M V30 3 SUP 0 ATOMS=(2 13 31) XBONDS=(1 5) LABEL=CH2CH3
M V30 4 SUP 0 ATOMS=(2 23 30) XBONDS=(1 14) LABEL=CH2CH3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
49.00000
> <Source>
2008189925_39_chem
$$$$
| CCc1cc(C(O)(c2cc(CC)c(N)c(CC)c2)c2c(Cl)cccc2Cl)cc(CC)c1N | [C][C][C][=C][C][Branch2][Ring2][#Branch1][C][Branch1][C][O][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][=N][N] | InChI=1S/C27H32Cl2N2O/c1-5-16-12-20(13-17(6-2)25(16)30)27(32,24-22(28)10-9-11-23(24)29)21-14-18(7-3)26(31)19(8-4)15-21/h9-15,32H,5-8,30-31H2,1-4H3 | |
2008189937_12_chem | 2008189937_12_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 48 56 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.00000 4.25758 0.00000 0
M V30 2 C 10.00000 3.27273 0.00000 0
M V30 3 C 9.66667 0.95455 0.00000 0
M V30 4 C 9.48485 -0.07576 0.00000 0
M V30 5 C 8.56061 5.75758 0.00000 0
M V30 6 C 8.96970 4.69697 0.00000 0
M V30 7 C 8.54545 2.09091 0.00000 0
M V30 8 C 3.15152 1.12121 0.00000 0
M V30 9 C 2.15152 1.53030 0.00000 0
M V30 10 C 4.25758 2.04545 0.00000 0
M V30 11 C 5.27273 1.63636 0.00000 0
M V30 12 C 11.25758 -0.42424 0.00000 0
M V30 13 C 10.24242 -0.72727 0.00000 0
M V30 14 C 11.18182 8.00000 0.00000 0
M V30 15 C 10.24242 8.36364 0.00000 0
M V30 16 C 7.46970 1.59091 0.00000 0
M V30 17 C 1.51515 8.15152 0.00000 0
M V30 18 C 1.33333 7.16667 0.00000 0
M V30 19 C 9.60606 6.68182 0.00000 0
M V30 20 C 9.37879 7.69697 0.00000 0
M V30 21 C 3.84848 4.92424 0.00000 0
M V30 22 C 8.93939 2.86364 0.00000 0
M V30 23 C 5.30303 6.25758 0.00000 0
M V30 24 C 4.30303 5.84848 0.00000 0
M V30 25 C 3.81818 3.07576 0.00000 0
M V30 26 C 1.39394 0.83333 0.00000 0
M V30 27 C 1.48485 -0.12121 0.00000 0
M V30 28 C 7.45455 6.19697 0.00000 0
M V30 29 C 2.48485 8.53030 0.00000 0
M V30 30 C 10.68182 1.25758 0.00000 0
M V30 31 C 3.12121 6.84848 0.00000 0
M V30 32 C 2.53030 -0.51515 0.00000 0
M V30 33 C 2.15152 6.43939 0.00000 0
M V30 34 N 6.22727 5.60606 0.00000 0
M V30 35 N 4.60606 4.04545 0.00000 0
M V30 36 N 7.84848 4.04545 0.00000 0
M V30 37 C 2.81818 4.51515 0.00000 0
M V30 38 C 2.81818 3.45455 0.00000 0
M V30 39 C 6.83333 7.40909 0.00000 0
M V30 40 C 5.87879 7.40909 0.00000 0
M V30 41 C 6.92424 0.40909 0.00000 0
M V30 42 C 5.90909 0.40909 0.00000 0
M V30 43 C 11.45455 0.59091 0.00000 0
M V30 44 C 10.59091 6.28788 0.00000 0
M V30 45 C 3.30303 7.83333 0.00000 0
M V30 46 C 11.37879 7.01515 0.00000 0
M V30 47 C 3.33333 0.12121 0.00000 0
M V30 48 N 6.19697 2.63636 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 3 7
M V30 5 1 8 9
M V30 6 1 10 11
M V30 7 1 12 13
M V30 8 1 14 15
M V30 9 1 41 16
M V30 10 1 17 18
M V30 11 1 21 35
M V30 12 1 5 19
M V30 13 1 7 22
M V30 14 1 23 24
M V30 15 2 10 25
M V30 16 1 26 27
M V30 17 1 28 39
M V30 18 1 8 10
M V30 19 1 29 45
M V30 20 1 21 37
M V30 21 2 3 30
M V30 22 1 23 40
M V30 23 1 24 31
M V30 24 1 11 42
M V30 25 1 25 38
M V30 26 1 44 46
M V30 27 2 9 26
M V30 28 2 27 32
M V30 29 2 17 29
M V30 30 1 31 33
M V30 31 1 16 48
M V30 32 1 30 43
M V30 33 1 32 47
M V30 34 1 22 36
M V30 35 1 6 36
M V30 36 2 37 38
M V30 37 2 39 40
M V30 38 2 41 42
M V30 39 2 12 43
M V30 40 2 19 44
M V30 41 2 31 45
M V30 42 2 5 28
M V30 43 2 14 46
M V30 44 2 6 1
M V30 45 2 7 16
M V30 46 2 2 22
M V30 47 2 24 21
M V30 48 2 8 47
M V30 49 2 15 20
M V30 50 2 23 34
M V30 51 2 18 33
M V30 52 2 4 13
M V30 53 2 11 48
M V30 54 1 34 28
M V30 55 1 35 25
M V30 56 1 20 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
66.00000
> <Source>
2008189937_12_chem
$$$$
| C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1 | [C][=C][C][=N][C][Ring1][Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][P][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][Branch1][Ring2][NH1][Ring1][Branch1][=C][Ring2][Ring2][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- | |
2008190079_2_chem | 2008190079_2_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.35385 2.47692 0.00000 0
M V30 2 C 10.03077 2.49231 0.00000 0
M V30 3 C 13.73846 2.50769 0.00000 0
M V30 4 O 13.67692 -0.07692 0.00000 0
M V30 5 C 15.29231 2.23077 0.00000 0
M V30 6 C 5.21538 2.21538 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 3 4
M V30 2 1 3 5
M V30 3 1 3 2
M V30 4 1 2 1
M V30 5 1 1 6
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
65.00000
> <Source>
2008190079_2_chem
$$$$
| CCCC(C)=O | [C][C][C][C][Branch1][C][C][=O] | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 | |
2008195740_13_chem | 2008195740_13_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 4 0 0
M V30 BEGIN ATOM
M V30 1 C 4.32000 2.38000 0.00000 0
M V30 2 O 3.24000 3.06000 0.00000 0
M V30 3 C 5.16000 2.88000 0.00000 0
M V30 4 C 7.02000 2.80000 0.00000 0
M V30 5 C 6.10000 2.34000 0.00000 0
M V30 6 C 6.12000 1.24000 0.00000 0
M V30 7 C 7.94000 1.18000 0.00000 0
M V30 8 C 4.28000 1.26000 0.00000 0
M V30 9 C 2.84000 0.92000 0.00000 0
M V30 10 O 3.22000 0.90000 0.00000 0
M V30 11 C 5.18000 0.72000 0.00000 0
M V30 12 C 8.76000 0.72000 0.00000 0
M V30 13 O 5.02000 -0.22000 0.00000 0
M V30 14 C 6.98000 -0.40000 0.00000 0
M V30 15 O 11.72000 -0.06000 0.00000 0
M V30 16 P 10.56000 -0.30000 0.00000 0
M V30 17 C 8.80000 -0.44000 0.00000 0
M V30 18 C 7.88000 -0.94000 0.00000 0
M V30 19 O 9.60000 -0.84000 0.00000 0
M V30 20 O 11.18000 -1.30000 0.00000 0
M V30 21 O 7.74000 -1.88000 0.00000 0
M V30 22 C 7.96000 2.28000 0.00000 0
M V30 23 C 7.00000 0.66000 0.00000 0
M V30 24 C 5.42000 -0.22000 0.00000 0
M V30 25 O 10.56000 0.78000 0.00000 0
M V30 26 C 8.14000 -1.88000 0.00000 0
M V30 27 C 2.86000 3.08000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 4 5
M V30 3 1 5 6
M V30 4 1 7 22
M V30 5 1 8 11
M V30 6 1 7 12
M V30 7 1 14 23
M V30 8 1 17 18
M V30 9 1 17 19
M V30 10 1 16 19
M V30 11 1 20 16
M V30 12 2 3 5
M V30 13 2 4 22
M V30 14 2 1 8
M V30 15 2 6 11
M V30 16 2 12 17
M V30 17 2 16 25
M V30 18 2 14 18
M V30 19 2 7 23
M V30 20 1 15 16
M V30 21 1 2 1
M V30 22 1 10 8
M V30 23 1 11 13
M V30 24 1 18 21
M V30 25 1 21 26
M V30 26 1 13 24
M V30 27 1 9 10
M V30 28 1 27 2
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 21 26) XBONDS=(1 24) LABEL=OCH3
M V30 2 SUP 0 ATOMS=(2 13 24) XBONDS=(1 23) LABEL=OCH3
M V30 3 SUP 0 ATOMS=(2 9 10) XBONDS=(1 22) LABEL=H3CO
M V30 4 SUP 0 ATOMS=(2 27 2) XBONDS=(1 21) LABEL=H3CO
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
50.00000
> <Source>
2008195740_13_chem
$$$$
| COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O] | InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5- | |
2008195791_4_chem | 2008195791_4_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.83871 0.66129 0.00000 0
M V30 2 C 9.75806 -0.45161 0.00000 0
M V30 3 C 13.56452 4.03226 0.00000 0
M V30 4 C 7.83871 2.90323 0.00000 0
M V30 5 C 15.77419 4.00000 0.00000 0
M V30 6 C 9.72581 4.01613 0.00000 0
M V30 7 O 5.67742 1.95161 0.00000 0
M V30 8 C 11.69355 2.90323 0.00000 0
M V30 9 O 14.50000 2.25806 0.00000 0
M V30 10 C 11.70968 0.70968 0.00000 0
M V30 11 C 12.98387 6.17742 0.00000 0
M V30 12 C 6.70968 4.77419 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 5
M V30 3 1 4 6
M V30 4 1 6 8
M V30 5 1 3 8
M V30 6 1 5 9
M V30 7 1 7 4
M V30 8 1 1 4
M V30 9 1 8 10
M V30 10 1 1 7
M V30 11 1 2 10
M V30 12 1 3 9
M V30 13 1 3 11
M V30 14 1 12 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
62.00000
> <Source>
2008195791_4_chem
$$$$
| CC1(C2CCC3OC3(C)C2)CO1 | [C][C][Branch1][#C][C][C][C][C][O][C][Ring1][Ring1][Branch1][C][C][C][Ring1][Branch2][C][O][Ring1][O] | InChI=1S/C10H16O2/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9/h7-8H,3-6H2,1-2H3 | |
2008195846_2_chem | 2008195846_2_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 25 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.80000 0.16842 0.00000 0
M V30 2 C 7.10526 0.16842 0.00000 0
M V30 3 C 5.53684 -0.92632 0.00000 0
M V30 4 C 4.87368 -0.91579 0.00000 0
M V30 5 C 8.29474 -0.32632 0.00000 0
M V30 6 C 8.29474 -0.89474 0.00000 0
M V30 7 C 2.33684 0.06316 0.00000 0
M V30 8 C 2.33684 -0.45263 0.00000 0
M V30 9 C 3.30526 0.07368 0.00000 0
M V30 10 C 3.30526 -0.41053 0.00000 0
M V30 11 C 6.03158 -1.42105 0.00000 0
M V30 12 C 4.37895 -0.40000 0.00000 0
M V30 13 C 3.82105 -0.91579 0.00000 0
M V30 14 O 1.47368 -1.03158 0.00000 0
M V30 15 C 2.82105 -0.92632 0.00000 0
M V30 16 O 8.88421 -0.50526 0.00000 0
M V30 17 O 4.95789 -0.14737 0.00000 0
M V30 18 C 8.77895 -1.35789 0.00000 0
M V30 19 C 9.69474 -1.35789 0.00000 0
M V30 20 C 6.56842 -0.85263 0.00000 0
M V30 21 C 6.56842 -0.30526 0.00000 0
M V30 22 C 2.72632 0.55789 0.00000 0
M V30 23 C 3.66316 0.53684 0.00000 0
M V30 24 O 10.44211 -0.64211 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 3 11
M V30 7 1 4 12
M V30 8 1 11 20
M V30 9 1 12 13
M V30 10 1 1 5
M V30 11 1 8 14
M V30 12 1 8 15
M V30 13 1 4 17
M V30 14 1 6 18
M V30 15 1 10 13
M V30 16 1 10 15
M V30 17 1 2 21
M V30 18 1 6 16
M V30 19 1 12 17
M V30 20 2 18 19
M V30 21 2 20 21
M V30 22 1 19 24
M V30 23 1 5 16
M V30 24 2 23 9
M V30 25 2 7 22
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
95.00000
> <Source>
2008195846_2_chem
$$$$
| C=CC(O)CC(C=C)CC1OC1CC/C=C/CCC1OC1/C=C\O | [C][=C][C][Branch1][C][O][C][C][Branch1][Ring1][C][=C][C][C][O][C][Ring1][Ring1][C][C][/C][=C][/C][C][C][O][C][Ring1][Ring1][/C][=C][\O] | InChI=1S/C20H30O4/c1-3-15(13-16(22)4-2)14-20-18(24-20)10-8-6-5-7-9-17-19(23-17)11-12-21/h3-6,11-12,15-22H,1-2,7-10,13-14H2/b6-5+,12-11- | |
2008197395_13_chem | 2008197395_13_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.37879 1.27273 0.00000 0
M V30 2 C 2.95455 2.28788 0.00000 0
M V30 3 C 4.15152 2.28788 0.00000 0
M V30 4 C 4.74242 1.27273 0.00000 0
M V30 5 S 5.72727 1.56061 0.00000 0
M V30 6 C 10.75758 0.28788 0.00000 0
M V30 7 C 9.56061 0.28788 0.00000 0
M V30 8 C 8.95455 1.27273 0.00000 0
M V30 9 N 6.95455 1.54545 0.00000 0
M V30 10 C 11.25758 1.33333 0.00000 0
M V30 11 C 4.16667 0.28788 0.00000 0
M V30 12 C 2.96970 0.28788 0.00000 0
M V30 13 C 9.43939 2.28788 0.00000 0
M V30 14 C 10.69697 2.28788 0.00000 0
M V30 15 O 5.69697 2.75758 0.00000 0
M V30 16 O 5.69697 0.39394 0.00000 0
M V30 17 C 1.10606 1.24242 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 4 5
M V30 3 1 6 7
M V30 4 1 4 11
M V30 5 2 6 10
M V30 6 1 1 12
M V30 7 1 8 13
M V30 8 1 10 14
M V30 9 1 5 9
M V30 10 2 11 12
M V30 11 2 13 14
M V30 12 2 3 4
M V30 13 2 1 2
M V30 14 2 5 15
M V30 15 2 7 8
M V30 16 2 5 16
M V30 17 1 17 1
M V30 18 1 8 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
66.00000
> <Source>
2008197395_13_chem
$$$$
| Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3 | |
2008198391_3_chem | 2008198391_3_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.60870 5.00000 0.00000 0
M V30 2 C 3.86957 5.00000 0.00000 0
M V30 3 F 6.86957 8.08696 0.00000 0
M V30 4 O 2.65217 2.95652 0.00000 0
M V30 5 O 7.08696 2.95652 0.00000 0
M V30 6 C 5.21739 0.82609 0.00000 0
M V30 7 O 4.82609 -1.26087 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 1 5
M V30 5 1 5 6
M V30 6 1 4 6
M V30 7 2 6 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
23.00000
> <Source>
2008198391_3_chem
$$$$
| O=C1OCC(F)O1 | [O][=C][O][C][C][Branch1][C][F][O][Ring1][=Branch1] | InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2 | |
2008198989_81_chem | 2008198989_81_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 55 60 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.35849 5.45283 0.00000 0
M V30 2 O 6.71698 5.41509 0.00000 0
M V30 3 C 6.86792 3.01887 0.00000 0
M V30 4 C 7.37736 2.30189 0.00000 0
M V30 5 C 6.86792 2.03774 0.00000 0
M V30 6 N 6.73585 1.62264 0.00000 0
M V30 7 C 5.83019 1.49057 0.00000 0
M V30 8 C 5.33962 1.26415 0.00000 0
M V30 9 C 6.37736 1.18868 0.00000 0
M V30 10 C 7.35849 1.16981 0.00000 0
M V30 11 C 6.37736 0.67925 0.00000 0
M V30 12 C 8.41509 0.71698 0.00000 0
M V30 13 C 3.83019 0.39623 0.00000 0
M V30 14 C 5.83019 0.39623 0.00000 0
M V30 15 C 7.84906 0.37736 0.00000 0
M V30 16 C 4.84906 -0.13208 0.00000 0
M V30 17 O 3.15094 -0.22642 0.00000 0
M V30 18 O 10.26415 -0.24528 0.00000 0
M V30 19 C 10.92453 -0.15094 0.00000 0
M V30 20 C 11.37736 -0.35849 0.00000 0
M V30 21 C 6.35849 6.05660 0.00000 0
M V30 22 O 5.67925 5.43396 0.00000 0
M V30 23 C 6.86792 3.71698 0.00000 0
M V30 24 C 7.37736 0.60377 0.00000 0
M V30 25 C 9.90566 0.35849 0.00000 0
M V30 26 C 2.88679 -0.16981 0.00000 0
M V30 27 O 2.66038 0.56604 0.00000 0
M V30 28 C 8.90566 -0.15094 0.00000 0
M V30 29 O 10.75472 0.54717 0.00000 0
M V30 30 C 11.94340 -0.16981 0.00000 0
M V30 31 C 11.45283 -1.01887 0.00000 0
M V30 32 C 2.32075 -1.00000 0.00000 0
M V30 33 C 2.32075 -0.30189 0.00000 0
M V30 34 C 1.77358 -0.15094 0.00000 0
M V30 35 C 3.84906 -0.18868 0.00000 0
M V30 36 C 4.35849 0.60377 0.00000 0
M V30 37 C 4.30189 -0.43396 0.00000 0
M V30 38 C 4.83019 0.39623 0.00000 0
M V30 39 C 5.35849 0.66038 0.00000 0
M V30 40 C 7.96226 1.41509 0.00000 0
M V30 41 C 8.39623 1.18868 0.00000 0
M V30 42 C 7.37736 2.86792 0.00000 0
M V30 43 C 6.35849 2.84906 0.00000 0
M V30 44 C 6.39623 2.24528 0.00000 0
M V30 45 C 9.30189 0.64151 0.00000 0
M V30 46 C 8.92453 0.39623 0.00000 0
M V30 47 C 9.41509 -0.37736 0.00000 0
M V30 48 C 9.94340 -0.15094 0.00000 0
M V30 49 C 6.86792 4.62264 0.00000 0
M V30 50 C 7.33962 4.43396 0.00000 0
M V30 51 C 7.35849 3.84906 0.00000 0
M V30 52 C 6.43396 3.86792 0.00000 0
M V30 53 C 6.39623 4.49057 0.00000 0
M V30 54 C 6.86792 6.37736 0.00000 0
M V30 55 C 5.84906 6.35849 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 21
M V30 2 1 3 23
M V30 3 1 7 8
M V30 4 1 6 9
M V30 5 1 6 10
M V30 6 1 9 11
M V30 7 1 38 39
M V30 8 1 15 24
M V30 9 1 12 46
M V30 10 1 45 46
M V30 11 1 33 34
M V30 12 1 26 33
M V30 13 1 35 37
M V30 14 1 18 19
M V30 15 1 19 20
M V30 16 1 20 30
M V30 17 2 1 22
M V30 18 2 4 5
M V30 19 2 7 9
M V30 20 2 10 24
M V30 21 2 36 38
M V30 22 2 11 14
M V30 23 2 12 15
M V30 24 2 26 27
M V30 25 2 19 29
M V30 26 2 47 48
M V30 27 2 32 33
M V30 28 2 20 31
M V30 29 1 17 26
M V30 30 1 17 35
M V30 31 1 13 36
M V30 32 1 16 38
M V30 33 2 16 37
M V30 34 2 13 35
M V30 35 1 14 39
M V30 36 2 8 39
M V30 37 1 18 48
M V30 38 1 25 48
M V30 39 2 25 45
M V30 40 1 28 47
M V30 41 2 28 46
M V30 42 1 12 41
M V30 43 2 40 41
M V30 44 1 10 40
M V30 45 1 4 42
M V30 46 2 3 42
M V30 47 2 43 44
M V30 48 1 5 44
M V30 49 1 5 6
M V30 50 1 3 43
M V30 51 1 52 23
M V30 52 2 23 51
M V30 53 1 50 51
M V30 54 2 49 50
M V30 55 1 53 49
M V30 56 2 52 53
M V30 57 1 2 49
M V30 58 1 1 2
M V30 59 2 21 54
M V30 60 1 55 21
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
53.00000
> <Source>
2008198989_81_chem
$$$$
| C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2)cc1 | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][=Branch1][P][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring2][O][C][=C][Ring2][Ring2][P] | InChI=1S/C48H39NO6/c1-31(2)46(50)53-43-25-13-37(14-26-43)34-7-19-40(20-8-34)49(41-21-9-35(10-22-41)38-15-27-44(28-16-38)54-47(51)32(3)4)42-23-11-36(12-24-42)39-17-29-45(30-18-39)55-48(52)33(5)6/h7-30H,1,3,5H2,2,4,6H3 | |
2008201697_5_chem | 2008201697_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 22 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.86000 1.05000 0.00000 0
M V30 2 C 1.46000 0.75000 0.00000 0
M V30 3 O 1.95000 1.21000 0.00000 0
M V30 4 C 2.70000 0.72000 0.00000 0
M V30 5 C 3.29000 1.08000 0.00000 0
M V30 6 O 1.35000 0.17000 0.00000 0
M V30 7 C 3.90000 0.74000 0.00000 0
M V30 8 C 4.56000 1.07000 0.00000 0
M V30 9 C 5.15000 0.73000 0.00000 0
M V30 10 C 5.76000 1.09000 0.00000 0
M V30 11 C 6.37000 0.74000 0.00000 0
M V30 12 C 7.00000 1.09000 0.00000 0
M V30 13 C 7.61000 0.73000 0.00000 0
M V30 14 C 8.22000 1.08000 0.00000 0
M V30 15 C 8.84000 0.73000 0.00000 0
M V30 16 C 9.34000 1.21000 0.00000 0
M V30 17 C 8.74000 0.17000 0.00000 0
M V30 18 C 0.84000 1.76000 0.00000 0
M V30 19 C 0.23000 0.71000 0.00000 0
M V30 20 O 9.03000 0.17000 0.00000 0
M V30 21 O 9.65000 1.21000 0.00000 0
M V30 22 O 9.65000 1.21000 0.00000 0
M V30 23 O 9.03000 0.17000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 18 1
M V30 2 1 2 3
M V30 3 1 4 3
M V30 4 1 4 5
M V30 5 1 5 7
M V30 6 1 7 8
M V30 7 1 8 9
M V30 8 1 9 10
M V30 9 1 10 11
M V30 10 1 11 12
M V30 11 1 12 13
M V30 12 1 13 14
M V30 13 1 14 15
M V30 14 1 15 16
M V30 15 1 15 17
M V30 16 2 19 1
M V30 17 1 1 2
M V30 18 2 2 6
M V30 19 2 16 21
M V30 20 1 16 22
M V30 21 2 17 20
M V30 22 1 17 23
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 16 21 22) XBONDS=(1 14) LABEL=CO2H
M V30 2 SUP 0 ATOMS=(3 17 20 23) XBONDS=(1 15) LABEL=CO2H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
100.00000
> <Source>
2008201697_5_chem
$$$$
| C=C(C)C(=O)OCCCCCCCCCCC(C(=O)O)C(=O)O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | InChI=1S/C17H28O6/c1-13(2)17(22)23-12-10-8-6-4-3-5-7-9-11-14(15(18)19)16(20)21/h14H,1,3-12H2,2H3,(H,18,19)(H,20,21) | |
2008201714_32_chem | 2008201714_32_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.66667 -0.13725 0.00000 0
M V30 2 C 5.66667 -0.13725 0.00000 0
M V30 3 C 5.62745 1.49020 0.00000 0
M V30 4 C 4.68627 1.49020 0.00000 0
M V30 5 C 4.23529 0.64706 0.00000 0
M V30 6 C 6.11765 0.66667 0.00000 0
M V30 7 C 8.90196 0.92157 0.00000 0
M V30 8 O 8.25490 0.92157 0.00000 0
M V30 9 C 6.52941 0.90196 0.00000 0
M V30 10 O 1.70588 0.94118 0.00000 0
M V30 11 C 1.11765 0.94118 0.00000 0
M V30 12 C 2.58824 0.90196 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 3 4
M V30 3 1 1 5
M V30 4 2 3 6
M V30 5 1 2 6
M V30 6 1 9 6
M V30 7 2 4 5
M V30 8 1 5 12
M V30 9 1 12 10
M V30 10 1 8 9
M V30 11 1 8 7
M V30 12 1 11 10
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 8 7) XBONDS=(1 10) LABEL=OCH3
M V30 2 SUP 0 ATOMS=(2 11 10) XBONDS=(1 9) LABEL=H3CO
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
51.00000
> <Source>
2008201714_32_chem
$$$$
| COCc1ccc(COC)cc1 | [C][O][C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2] | InChI=1S/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3 | |
2008201756_10_chem | 2008201756_10_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 11.05747 5.56322 0.00000 0
M V30 2 C 11.63218 4.17241 0.00000 0
M V30 3 N 12.57471 4.03448 0.00000 0
M V30 4 C 10.91954 3.31034 0.00000 0
M V30 5 C 9.73563 3.18391 0.00000 0
M V30 6 C 12.75862 2.71264 0.00000 0
M V30 7 C 9.20690 2.06897 0.00000 0
M V30 8 N 11.42529 2.47126 0.00000 0
M V30 9 S 13.57471 2.14943 0.00000 0
M V30 10 C 4.89655 2.29885 0.00000 0
M V30 11 C 3.83908 1.65517 0.00000 0
M V30 12 C 5.95402 1.68966 0.00000 0
M V30 13 C 7.00000 2.31034 0.00000 0
M V30 14 C 8.05747 1.71264 0.00000 0
M V30 15 C 9.88506 1.10345 0.00000 0
M V30 16 C 11.11494 1.24138 0.00000 0
M V30 17 C 3.83908 0.49425 0.00000 0
M V30 18 C 5.94253 0.52874 0.00000 0
M V30 19 C 8.04598 0.51724 0.00000 0
M V30 20 N 9.02299 0.28736 0.00000 0
M V30 21 C 4.88506 -0.11494 0.00000 0
M V30 22 C 7.02299 -0.10345 0.00000 0
M V30 23 C 13.74713 4.60920 0.00000 0
M V30 24 C 11.83908 0.22989 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 4 5
M V30 3 1 4 8
M V30 4 1 3 6
M V30 5 1 5 7
M V30 6 2 10 11
M V30 7 1 10 12
M V30 8 1 12 13
M V30 9 2 13 14
M V30 10 1 7 14
M V30 11 2 7 15
M V30 12 1 8 16
M V30 13 1 11 17
M V30 14 2 12 18
M V30 15 1 14 19
M V30 16 1 15 16
M V30 17 1 15 20
M V30 18 1 19 20
M V30 19 2 17 21
M V30 20 1 18 21
M V30 21 1 18 22
M V30 22 2 19 22
M V30 23 1 16 24
M V30 24 2 6 9
M V30 25 1 8 6
M V30 26 1 2 4
M V30 27 1 3 23
M V30 28 2 1 2
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
87.00000
> <Source>
2008201756_10_chem
$$$$
| CC1c2[nH]c3cc4ccccc4cc3c2CC2C(=O)N(C)C(=S)N21 | [C][C][C][NH1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=S][N][Ring1][Branch2][Ring2][Ring1][#Branch1] | InChI=1S/C19H17N3OS/c1-10-17-14(9-16-18(23)21(2)19(24)22(10)16)13-7-11-5-3-4-6-12(11)8-15(13)20-17/h3-8,10,16,20H,9H2,1-2H3 | |
2008201756_13_chem | 2008201756_13_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 29 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.18391 1.82759 0.00000 0
M V30 2 C 2.18391 0.64368 0.00000 0
M V30 3 C 4.26437 0.65517 0.00000 0
M V30 4 C 4.27586 1.85057 0.00000 0
M V30 5 C 6.37931 1.86207 0.00000 0
M V30 6 C 6.36782 0.66667 0.00000 0
M V30 7 C 8.05747 3.34483 0.00000 0
M V30 8 C 9.20690 3.45977 0.00000 0
M V30 9 C 8.21839 1.27586 0.00000 0
M V30 10 C 9.42529 1.39080 0.00000 0
M V30 11 C 11.08046 2.86207 0.00000 0
M V30 12 N 10.89655 4.22989 0.00000 0
M V30 13 C 7.52874 2.24138 0.00000 0
M V30 14 C 5.29885 2.45977 0.00000 0
M V30 15 C 5.33333 0.03448 0.00000 0
M V30 16 C 3.20690 2.43678 0.00000 0
M V30 17 C 3.22989 0.04598 0.00000 0
M V30 18 N 7.32184 0.44828 0.00000 0
M V30 19 C 9.96552 4.37931 0.00000 0
M V30 20 O 9.37931 5.73563 0.00000 0
M V30 21 N 9.73563 2.63218 0.00000 0
M V30 22 S 11.89655 2.31034 0.00000 0
M V30 23 C 7.91954 -0.88506 0.00000 0
M V30 24 C 10.20690 0.37931 0.00000 0
M V30 25 C 12.10345 4.75862 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 5 13
M V30 7 2 5 14
M V30 8 2 6 15
M V30 9 2 1 16
M V30 10 1 3 17
M V30 11 1 4 14
M V30 12 1 7 13
M V30 13 1 9 18
M V30 14 1 3 15
M V30 15 2 2 17
M V30 16 1 12 19
M V30 17 2 9 13
M V30 18 1 10 21
M V30 19 1 4 16
M V30 20 1 8 21
M V30 21 1 6 18
M V30 22 1 10 24
M V30 23 1 18 23
M V30 24 1 11 21
M V30 25 2 11 22
M V30 26 1 11 12
M V30 27 1 8 19
M V30 28 2 19 20
M V30 29 1 12 25
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
87.00000
> <Source>
2008201756_13_chem
$$$$
| CC1c2c(c3cc4ccccc4cc3n2C)CC2C(=O)N(C)C(=S)N21 | [C][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=S][N][Ring1][Branch2][Ring2][Ring1][Branch2] | InChI=1S/C20H19N3OS/c1-11-18-15(10-17-19(24)22(3)20(25)23(11)17)14-8-12-6-4-5-7-13(12)9-16(14)21(18)2/h4-9,11,17H,10H2,1-3H3 | |
2008201798_20_chem | 2008201798_20_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.51064 5.48936 0.00000 0
M V30 2 C 7.23404 5.91489 0.00000 0
M V30 3 O 5.57447 6.06383 0.00000 0
M V30 4 C 8.04255 5.48936 0.00000 0
M V30 5 C 8.04255 4.59574 0.00000 0
M V30 6 C 8.65957 3.97872 0.00000 0
M V30 7 C 3.55319 3.85106 0.00000 0
M V30 8 F 2.72340 4.46809 0.00000 0
M V30 9 F 3.70213 4.87234 0.00000 0
M V30 10 F 4.34043 4.21277 0.00000 0
M V30 11 N 8.53191 3.25532 0.00000 0
M V30 12 C 3.29787 3.02128 0.00000 0
M V30 13 C 4.70213 2.36170 0.00000 0
M V30 14 C 6.44681 2.34043 0.00000 0
M V30 15 C 9.06383 2.34043 0.00000 0
M V30 16 C 2.44681 1.89362 0.00000 0
M V30 17 N 3.70213 2.48936 0.00000 0
M V30 18 N 7.21277 2.48936 0.00000 0
M V30 19 N 9.85106 2.48936 0.00000 0
M V30 20 N 3.19149 1.76596 0.00000 0
M V30 21 C 1.72340 1.36170 0.00000 0
M V30 22 C 7.78723 1.63830 0.00000 0
M V30 23 C 1.02128 1.82979 0.00000 0
M V30 24 C 0.23404 1.36170 0.00000 0
M V30 25 C 8.65957 1.61702 0.00000 0
M V30 26 C 9.06383 0.82979 0.00000 0
M V30 27 C 9.97872 0.82979 0.00000 0
M V30 28 C 1.76596 0.48936 0.00000 0
M V30 29 N 0.87234 0.21277 0.00000 0
M V30 30 C 5.17021 3.10638 0.00000 0
M V30 31 C 6.00000 3.10638 0.00000 0
M V30 32 C 2.46809 2.74468 0.00000 0
M V30 33 C 5.10638 1.61702 0.00000 0
M V30 34 C 6.00000 1.61702 0.00000 0
M V30 35 C 10.42553 1.57447 0.00000 0
M V30 36 O 7.17021 0.97872 0.00000 0
M V30 37 C 0.23404 0.48936 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 7 8
M V30 7 1 7 9
M V30 8 1 7 10
M V30 9 1 6 11
M V30 10 1 13 30
M V30 11 1 14 31
M V30 12 1 11 15
M V30 13 1 16 32
M V30 14 1 13 17
M V30 15 1 14 18
M V30 16 1 15 19
M V30 17 1 17 20
M V30 18 1 16 21
M V30 19 1 18 22
M V30 20 1 23 24
M V30 21 1 22 25
M V30 22 1 25 26
M V30 23 1 27 35
M V30 24 1 21 28
M V30 25 1 29 37
M V30 26 2 30 31
M V30 27 2 12 32
M V30 28 2 16 20
M V30 29 2 13 33
M V30 30 2 14 34
M V30 31 2 15 25
M V30 32 2 21 23
M V30 33 2 19 35
M V30 34 2 22 36
M V30 35 2 24 37
M V30 36 2 26 27
M V30 37 2 28 29
M V30 38 1 12 17
M V30 39 1 12 7
M V30 40 1 33 34
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
47.00000
> <Source>
2008201798_20_chem
$$$$
| O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1)c1cccnc1NCCCCCO | [O][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][O] | InChI=1S/C26H25F3N6O2/c27-26(28,29)23-16-22(18-6-4-12-30-17-18)34-35(23)20-10-8-19(9-11-20)33-25(37)21-7-5-14-32-24(21)31-13-2-1-3-15-36/h4-12,14,16-17,36H,1-3,13,15H2,(H,31,32)(H,33,37) | |
2008201917_19_chem | 2008201917_19_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.37500 3.00000 0.00000 0
M V30 2 P 4.96875 3.00000 0.00000 0
M V30 3 C 7.37500 3.00000 0.00000 0
M V30 4 O 4.87500 5.50000 0.00000 0
M V30 5 C 10.43750 2.43750 0.00000 0
M V30 6 C 0.34375 2.46875 0.00000 0
M V30 7 C 5.28125 -0.12500 0.00000 0
M V30 8 O 2.37500 0.46875 0.00000 0
M V30 9 O 7.37500 0.46875 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 2 1 8
M V30 4 1 1 6
M V30 5 1 2 7
M V30 6 2 2 4
M V30 7 2 3 9
M V30 8 1 3 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
32.00000
> <Source>
2008201917_19_chem
$$$$
| CC(=O)P(C)(=O)C(C)=O | [C][C][=Branch1][C][=O][P][Branch1][C][C][=Branch1][C][=O][C][Branch1][C][C][=O] | InChI=1S/C5H9O3P/c1-4(6)9(3,8)5(2)7/h1-3H3 | |
2008204934_5_chem | 2008204934_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 52 61 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.04615 9.61538 0.00000 0
M V30 2 C 9.43077 9.23077 0.00000 0
M V30 3 C 10.69231 8.50769 0.00000 0
M V30 4 C 10.03077 8.13846 0.00000 0
M V30 5 C 10.07692 7.35385 0.00000 0
M V30 6 C 9.41538 7.01538 0.00000 0
M V30 7 C 10.66154 7.04615 0.00000 0
M V30 8 C 11.27692 7.41538 0.00000 0
M V30 9 C 8.18462 6.29231 0.00000 0
M V30 10 C 9.41538 6.29231 0.00000 0
M V30 11 C 11.96923 6.30769 0.00000 0
M V30 12 C 10.66154 6.30769 0.00000 0
M V30 13 C 10.04615 5.95385 0.00000 0
M V30 14 C 11.32308 5.92308 0.00000 0
M V30 15 C 10.03077 5.16923 0.00000 0
M V30 16 C 10.67692 4.81538 0.00000 0
M V30 17 C 9.43077 4.10769 0.00000 0
M V30 18 C 10.03077 3.76923 0.00000 0
M V30 19 N 9.92308 3.12308 0.00000 0
M V30 20 C 8.75385 3.01538 0.00000 0
M V30 21 C 8.15385 2.66154 0.00000 0
M V30 22 C 9.43077 2.66154 0.00000 0
M V30 23 C 10.66154 2.63077 0.00000 0
M V30 24 C 11.29231 2.98462 0.00000 0
M V30 25 C 9.43077 1.93846 0.00000 0
M V30 26 C 11.93846 1.87692 0.00000 0
M V30 27 C 14.60000 1.86154 0.00000 0
M V30 28 C 8.76923 1.55385 0.00000 0
M V30 29 C 11.29231 1.55385 0.00000 0
M V30 30 N 12.38462 1.53846 0.00000 0
M V30 31 C 13.20000 1.55385 0.00000 0
M V30 32 C 11.43077 0.80000 0.00000 0
M V30 33 C 11.01538 0.24615 0.00000 0
M V30 34 C 12.44615 0.09231 0.00000 0
M V30 35 C 10.69231 9.24615 0.00000 0
M V30 36 C 9.43077 8.52308 0.00000 0
M V30 37 C 8.81538 7.35385 0.00000 0
M V30 38 C 8.18462 6.98462 0.00000 0
M V30 39 C 11.96923 7.01538 0.00000 0
M V30 40 C 8.81538 5.92308 0.00000 0
M V30 41 C 9.43077 4.78462 0.00000 0
M V30 42 C 10.67692 4.10769 0.00000 0
M V30 43 C 11.93846 2.61538 0.00000 0
M V30 44 C 8.15385 1.90769 0.00000 0
M V30 45 C 10.67692 1.92308 0.00000 0
M V30 46 C 14.12308 2.40000 0.00000 0
M V30 47 C 13.41538 2.26154 0.00000 0
M V30 48 C 14.38462 1.15385 0.00000 0
M V30 49 C 13.69231 1.01538 0.00000 0
M V30 50 C 12.18462 0.76923 0.00000 0
M V30 51 C 11.29231 -0.44615 0.00000 0
M V30 52 C 11.98462 -0.49231 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 35
M V30 3 1 4 36
M V30 4 1 6 37
M V30 5 1 7 8
M V30 6 1 9 38
M V30 7 1 6 10
M V30 8 1 11 39
M V30 9 1 10 40
M V30 10 1 12 13
M V30 11 1 12 14
M V30 12 1 13 15
M V30 13 1 15 16
M V30 14 1 17 41
M V30 15 1 18 42
M V30 16 1 18 19
M V30 17 1 20 21
M V30 18 1 19 22
M V30 19 1 19 23
M V30 20 1 23 24
M V30 21 1 22 25
M V30 22 1 26 43
M V30 23 1 27 46
M V30 24 1 28 44
M V30 25 1 29 45
M V30 26 1 30 26
M V30 27 1 31 47
M V30 28 1 30 31
M V30 29 1 29 32
M V30 30 1 48 49
M V30 31 1 32 33
M V30 32 1 34 50
M V30 33 1 51 52
M V30 34 2 1 35
M V30 35 2 2 36
M V30 36 2 3 4
M V30 37 2 37 38
M V30 38 2 8 39
M V30 39 2 7 12
M V30 40 2 9 40
M V30 41 2 13 10
M V30 42 2 11 14
M V30 43 2 15 41
M V30 44 2 16 42
M V30 45 2 18 17
M V30 46 2 20 22
M V30 47 2 24 43
M V30 48 2 21 44
M V30 49 2 23 45
M V30 50 2 46 47
M V30 51 2 25 28
M V30 52 2 26 29
M V30 53 2 27 48
M V30 54 2 31 49
M V30 55 2 32 50
M V30 56 2 33 51
M V30 57 2 52 34
M V30 58 1 4 5
M V30 59 2 5 6
M V30 60 1 5 7
M V30 61 1 30 50
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
65.00000
> <Source>
2008204934_5_chem
$$$$
| c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccccc23)cc1 | [C][=C][C][=C][Branch2][=Branch1][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch2][Branch1][Branch1][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S][C][=C][C][=C][C][=C][Ring2][Ring2][=C][Ring1][=Branch1][C][=C][Ring2][Branch1][Ring2] | InChI=1S/C50H34N2/c1-4-16-35(17-5-1)49-42-23-10-12-25-44(42)50(45-26-13-11-24-43(45)49)36-28-30-39(31-29-36)51(37-18-6-2-7-19-37)40-32-33-48-46(34-40)41-22-14-15-27-47(41)52(48)38-20-8-3-9-21-38/h1-34H | |
2008206514_220_chem | 2008206514_220_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.62264 6.58491 0.00000 0
M V30 2 C 3.86792 7.32075 0.00000 0
M V30 3 C 1.09434 7.00000 0.00000 0
M V30 4 C 0.28302 5.77358 0.00000 0
M V30 5 C 2.64151 5.03774 0.00000 0
M V30 6 C 3.90566 4.30189 0.00000 0
M V30 7 C 3.92453 2.79245 0.00000 0
M V30 8 C 5.22642 2.03774 0.00000 0
M V30 9 S 0.92453 4.83019 0.00000 0
M V30 10 C 6.50943 2.79245 0.00000 0
M V30 11 C 5.22642 0.52830 0.00000 0
M V30 12 C 7.83019 0.54717 0.00000 0
M V30 13 C 6.54717 -0.22642 0.00000 0
M V30 14 O 8.84906 0.01887 0.00000 0
M V30 15 C 5.22642 6.54717 0.00000 0
M V30 16 N 4.96226 5.26415 0.00000 0
M V30 17 C 7.84906 2.01887 0.00000 0
M V30 18 C 10.47170 0.49057 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 2 3 4
M V30 4 1 16 15
M V30 5 2 1 5
M V30 6 1 5 9
M V30 7 1 5 6
M V30 8 1 6 7
M V30 9 1 7 8
M V30 10 1 8 10
M V30 11 1 12 17
M V30 12 1 11 13
M V30 13 2 12 13
M V30 14 1 12 14
M V30 15 2 2 15
M V30 16 2 16 6
M V30 17 2 10 17
M V30 18 2 8 11
M V30 19 1 14 18
M V30 20 1 4 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
53.00000
> <Source>
2008206514_220_chem
$$$$
| COc1ccc(Cc2nccc3ccsc23)cc1 | [C][O][C][=C][C][=C][Branch1][#C][C][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][S] | InChI=1S/C15H13NOS/c1-17-13-4-2-11(3-5-13)10-14-15-12(6-8-16-14)7-9-18-15/h2-9H,10H2,1H3 | |
2008206514_228_chem | 2008206514_228_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.62963 9.62963 0.00000 0
M V30 2 C 5.07407 8.11111 0.00000 0
M V30 3 C 10.25926 8.11111 0.00000 0
M V30 4 C 2.14815 8.88889 0.00000 0
M V30 5 C 0.55556 6.14815 0.00000 0
M V30 6 N 9.81481 5.44444 0.00000 0
M V30 7 C 5.03704 4.96296 0.00000 0
M V30 8 O 1.88889 4.37037 0.00000 0
M V30 9 C 7.62963 3.40741 0.00000 0
M V30 10 Cl 7.22222 0.81481 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 1 3
M V30 3 1 2 4
M V30 4 2 4 5
M V30 5 1 3 6
M V30 6 2 2 7
M V30 7 1 5 8
M V30 8 1 7 8
M V30 9 1 7 9
M V30 10 1 9 10
M V30 11 2 6 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
27.00000
> <Source>
2008206514_228_chem
$$$$
| Clc1nccc2ccoc12 | [Cl][C][=N][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1] | InChI=1S/C7H4ClNO/c8-7-6-5(1-3-9-7)2-4-10-6/h1-4H | |
2008206514_254_chem | 2008206514_254_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.29851 5.74627 0.00000 0
M V30 2 C 2.31343 5.14925 0.00000 0
M V30 3 C 4.34328 5.14925 0.00000 0
M V30 4 N 4.19403 4.11940 0.00000 0
M V30 5 C 2.29851 3.92537 0.00000 0
M V30 6 O 1.04478 3.50746 0.00000 0
M V30 7 C 3.32836 3.31343 0.00000 0
M V30 8 C 3.32836 2.08955 0.00000 0
M V30 9 C 4.34328 1.49254 0.00000 0
M V30 10 C 5.38806 2.10448 0.00000 0
M V30 11 C 4.34328 0.28358 0.00000 0
M V30 12 C 6.41791 0.28358 0.00000 0
M V30 13 C 5.40299 -0.32836 0.00000 0
M V30 14 C 7.46269 -0.31343 0.00000 0
M V30 15 C 8.49254 0.29851 0.00000 0
M V30 16 C 9.55224 -0.31343 0.00000 0
M V30 17 C 6.43284 1.49254 0.00000 0
M V30 18 C 10.61194 0.29851 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 1 3
M V30 3 1 3 4
M V30 4 2 2 5
M V30 5 1 5 7
M V30 6 1 7 8
M V30 7 1 9 10
M V30 8 2 9 11
M V30 9 1 12 17
M V30 10 1 11 13
M V30 11 1 12 14
M V30 12 1 14 15
M V30 13 1 15 16
M V30 14 2 4 7
M V30 15 2 10 17
M V30 16 2 12 13
M V30 17 1 8 9
M V30 18 1 6 5
M V30 19 1 16 18
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
67.00000
> <Source>
2008206514_254_chem
$$$$
| CCCCc1ccc(Cc2ncccc2O)cc1 | [C][C][C][C][C][=C][C][=C][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=C] | InChI=1S/C16H19NO/c1-2-3-5-13-7-9-14(10-8-13)12-15-16(18)6-4-11-17-15/h4,6-11,18H,2-3,5,12H2,1H3 | |
2008206514_28_chem | 2008206514_28_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.47826 0.28986 0.00000 0
M V30 2 C 4.49275 1.52174 0.00000 0
M V30 3 C 3.46377 3.24638 0.00000 0
M V30 4 C 2.44928 3.84058 0.00000 0
M V30 5 C 0.46377 5.01449 0.00000 0
M V30 6 C 0.46377 3.81159 0.00000 0
M V30 7 C 6.52174 1.46377 0.00000 0
M V30 8 C 5.44928 2.08696 0.00000 0
M V30 9 C 6.50725 0.31884 0.00000 0
M V30 10 C 7.50725 -0.26087 0.00000 0
M V30 11 C 3.47826 2.00000 0.00000 0
M V30 12 C 1.43478 5.59420 0.00000 0
M V30 13 C 4.47826 5.01449 0.00000 0
M V30 14 C 9.49275 -0.24638 0.00000 0
M V30 15 C 8.47826 0.33333 0.00000 0
M V30 16 C 3.43478 5.60870 0.00000 0
M V30 17 C 2.44928 5.01449 0.00000 0
M V30 18 C 5.47826 -0.28986 0.00000 0
M V30 19 C 1.42029 3.24638 0.00000 0
M V30 20 O 2.23188 1.69565 0.00000 0
M V30 21 N 4.27536 4.04348 0.00000 0
M V30 22 C 10.53623 0.36232 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 3 4
M V30 3 2 5 6
M V30 4 2 7 8
M V30 5 1 9 10
M V30 6 1 3 11
M V30 7 1 5 12
M V30 8 1 21 13
M V30 9 1 7 9
M V30 10 1 14 15
M V30 11 1 16 17
M V30 12 2 9 18
M V30 13 1 6 19
M V30 14 1 4 17
M V30 15 1 1 18
M V30 16 1 10 15
M V30 17 1 2 8
M V30 18 1 2 11
M V30 19 2 13 16
M V30 20 2 12 17
M V30 21 2 4 19
M V30 22 2 21 3
M V30 23 1 14 22
M V30 24 2 20 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
69.00000
> <Source>
2008206514_28_chem
$$$$
| CCCCc1ccc(C(=O)c2nccc3ccccc23)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | InChI=1S/C20H19NO/c1-2-3-6-15-9-11-17(12-10-15)20(22)19-18-8-5-4-7-16(18)13-14-21-19/h4-5,7-14H,2-3,6H2,1H3 | |
2008207401_7_chem | 2008207401_7_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.83333 1.75000 0.00000 0
M V30 2 C 7.91667 -1.58333 0.00000 0
M V30 3 C 9.83333 7.58333 0.00000 0
M V30 4 N 9.33333 4.66667 0.00000 0
M V30 5 C 12.66667 1.91667 0.00000 0
M V30 6 C 11.66667 -1.58333 0.00000 0
M V30 7 O 15.50000 3.83333 0.00000 0
M V30 8 C 6.00000 7.33333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 2 6
M V30 7 2 5 7
M V30 8 2 8 3
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
12.00000
> <Source>
2008207401_7_chem
$$$$
| C=CN1CCCC1=O | [C][=C][N][C][C][C][C][Ring1][Branch1][=O] | InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 | |
2008208129_1088_chem | 2008208129_1088_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.25758 3.04545 0.00000 0
M V30 2 O 9.54545 3.74242 0.00000 0
M V30 3 C 8.68182 3.21212 0.00000 0
M V30 4 C 8.24242 2.80303 0.00000 0
M V30 5 C 7.15152 2.46970 0.00000 0
M V30 6 C 2.18182 2.46970 0.00000 0
M V30 7 N 2.63636 2.65152 0.00000 0
M V30 8 O 6.39394 2.86364 0.00000 0
M V30 9 C 8.37879 2.19697 0.00000 0
M V30 10 C 4.12121 2.42424 0.00000 0
M V30 11 N 3.59091 2.07576 0.00000 0
M V30 12 C 4.71212 2.42424 0.00000 0
M V30 13 C 1.21212 1.89394 0.00000 0
M V30 14 C 5.01515 1.90909 0.00000 0
M V30 15 C 6.09091 2.21212 0.00000 0
M V30 16 C 5.48485 2.37879 0.00000 0
M V30 17 O 0.07576 1.77273 0.00000 0
M V30 18 C 1.87879 1.89394 0.00000 0
M V30 19 C 3.16667 1.89394 0.00000 0
M V30 20 C 2.18182 1.34848 0.00000 0
M V30 21 N 2.63636 1.54545 0.00000 0
M V30 22 C 7.33333 1.87879 0.00000 0
M V30 23 Cl 6.46970 1.60606 0.00000 0
M V30 24 N 5.10606 1.51515 0.00000 0
M V30 25 C 5.89394 1.22727 0.00000 0
M V30 26 C 4.90909 0.80303 0.00000 0
M V30 27 C 6.16667 0.65152 0.00000 0
M V30 28 C 5.19697 0.19697 0.00000 0
M V30 29 O 5.62121 0.33333 0.00000 0
M V30 30 C 7.59091 2.93939 0.00000 0
M V30 31 O 9.28788 2.65152 0.00000 0
M V30 32 C 0.83333 2.42424 0.00000 0
M V30 33 C 0.25758 2.21212 0.00000 0
M V30 34 C 7.93939 1.69697 0.00000 0
M V30 35 C 0.84848 1.37879 0.00000 0
M V30 36 C 4.09091 1.36364 0.00000 0
M V30 37 C 4.72727 1.33333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 3
M V30 4 1 5 30
M V30 5 1 6 7
M V30 6 1 5 8
M V30 7 1 4 9
M V30 8 1 10 11
M V30 9 1 13 32
M V30 10 1 12 14
M V30 11 1 15 16
M V30 12 1 8 15
M V30 13 1 17 33
M V30 14 1 14 16
M V30 15 1 13 18
M V30 16 1 11 19
M V30 17 1 18 20
M V30 18 1 19 21
M V30 19 1 14 37
M V30 20 1 14 24
M V30 21 1 22 23
M V30 22 1 22 34
M V30 23 1 17 35
M V30 24 1 24 25
M V30 25 1 24 26
M V30 26 1 25 27
M V30 27 1 26 28
M V30 28 1 27 29
M V30 29 1 28 29
M V30 30 2 4 30
M V30 31 2 31 1
M V30 32 2 32 33
M V30 33 2 6 18
M V30 34 2 5 22
M V30 35 2 19 7
M V30 36 2 9 34
M V30 37 2 13 35
M V30 38 2 20 21
M V30 39 1 37 36
M V30 40 1 10 12
M V30 41 1 11 36
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
66.00000
> <Source>
2008208129_1088_chem
$$$$
| O=C(O)Cc1ccc(Cl)c(OCCC2(N3CCOCC3)CCN(c3ncc(-c4ccoc4)cn3)CC2)c1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][O][O][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][O][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][P] | InChI=1S/C27H31ClN4O5/c28-23-2-1-20(16-25(33)34)15-24(23)37-12-6-27(32-9-13-35-14-10-32)4-7-31(8-5-27)26-29-17-22(18-30-26)21-3-11-36-19-21/h1-3,11,15,17-19H,4-10,12-14,16H2,(H,33,34) | |
2008208129_1092_chem | 2008208129_1092_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.75342 1.04110 0.00000 0
M V30 2 C 4.13699 1.04110 0.00000 0
M V30 3 N 5.19178 1.24658 0.00000 0
M V30 4 S 2.72603 1.27397 0.00000 0
M V30 5 C 4.75342 2.12329 0.00000 0
M V30 6 C 4.15068 2.12329 0.00000 0
M V30 7 N 2.72603 2.24658 0.00000 0
M V30 8 C 2.31507 1.30137 0.00000 0
M V30 9 C 2.31507 1.90411 0.00000 0
M V30 10 C 8.16438 1.60274 0.00000 0
M V30 11 C 8.17808 1.00000 0.00000 0
M V30 12 C 5.91781 1.08219 0.00000 0
M V30 13 C 5.34247 0.05479 0.00000 0
M V30 14 O 5.79452 0.20548 0.00000 0
M V30 15 C 3.23288 1.58904 0.00000 0
M V30 16 C 8.68493 1.93151 0.00000 0
M V30 17 C 9.20548 1.65753 0.00000 0
M V30 18 O 9.58904 2.10959 0.00000 0
M V30 19 F 0.43836 1.72603 0.00000 0
M V30 20 C 0.73973 1.01370 0.00000 0
M V30 21 F 0.61644 0.54795 0.00000 0
M V30 22 C 1.78082 0.98630 0.00000 0
M V30 23 C 5.04110 0.56164 0.00000 0
M V30 24 C 6.09589 1.63014 0.00000 0
M V30 25 C 5.57534 1.89041 0.00000 0
M V30 26 C 1.24658 1.28767 0.00000 0
M V30 27 C 6.26027 0.54795 0.00000 0
M V30 28 O 6.47945 2.08219 0.00000 0
M V30 29 C 7.15068 1.63014 0.00000 0
M V30 30 C 5.05479 1.63014 0.00000 0
M V30 31 N 3.69863 1.76712 0.00000 0
M V30 32 C 7.15068 1.01370 0.00000 0
M V30 33 C 1.24658 1.93151 0.00000 0
M V30 34 C 7.64384 1.93151 0.00000 0
M V30 35 O 9.05479 1.19178 0.00000 0
M V30 36 C 7.65753 0.72603 0.00000 0
M V30 37 C 1.76712 2.19178 0.00000 0
M V30 38 F 0.10959 1.43836 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 5 6
M V30 3 1 8 9
M V30 4 1 10 11
M V30 5 1 3 12
M V30 6 1 13 14
M V30 7 1 15 31
M V30 8 1 10 16
M V30 9 1 4 8
M V30 10 1 4 15
M V30 11 1 16 17
M V30 12 1 19 20
M V30 13 1 13 23
M V30 14 1 24 25
M V30 15 1 20 38
M V30 16 1 20 21
M V30 17 1 20 26
M V30 18 1 22 26
M V30 19 1 33 37
M V30 20 1 7 9
M V30 21 1 3 23
M V30 22 1 12 27
M V30 23 1 14 27
M V30 24 1 24 28
M V30 25 1 28 29
M V30 26 1 1 30
M V30 27 1 5 30
M V30 28 1 6 31
M V30 29 1 2 31
M V30 30 1 25 30
M V30 31 1 29 34
M V30 32 1 32 36
M V30 33 1 30 3
M V30 34 2 29 32
M V30 35 2 26 33
M V30 36 2 10 34
M V30 37 2 17 35
M V30 38 2 11 36
M V30 39 2 9 37
M V30 40 2 15 7
M V30 41 2 22 8
M V30 42 1 18 17
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
73.00000
> <Source>
2008208129_1092_chem
$$$$
| O=C(O)Cc1cccc(OCCC2(N3CCOCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch2][Ring2][P][O][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][=N][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C] | InChI=1S/C27H30F3N3O4S/c28-27(29,30)20-4-5-22-23(18-20)38-25(31-22)32-9-6-26(7-10-32,33-11-14-36-15-12-33)8-13-37-21-3-1-2-19(16-21)17-24(34)35/h1-5,16,18H,6-15,17H2,(H,34,35) | |
2008208129_629_chem | 2008208129_629_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 30 1 0 0
M V30 BEGIN ATOM
M V30 1 C 9.69811 2.20755 0.00000 0
M V30 2 C 5.05660 1.67925 0.00000 0
M V30 3 C 5.81132 1.67925 0.00000 0
M V30 4 N 3.26415 1.83019 0.00000 0
M V30 5 C 8.32075 1.35849 0.00000 0
M V30 6 C 1.94340 1.79245 0.00000 0
M V30 7 C 1.22642 1.35849 0.00000 0
M V30 8 C 2.60377 1.33962 0.00000 0
M V30 9 N 4.54717 1.15094 0.00000 0
M V30 10 C 6.24528 0.94340 0.00000 0
M V30 11 C 6.92453 1.35849 0.00000 0
M V30 12 O 7.50943 1.18868 0.00000 0
M V30 13 C 9.01887 0.96226 0.00000 0
M V30 14 C 2.60377 0.52830 0.00000 0
M V30 15 C 3.83019 0.96226 0.00000 0
M V30 16 S 3.22642 0.52830 0.00000 0
M V30 17 C 5.84906 0.24528 0.00000 0
M V30 18 C 8.88679 0.37736 0.00000 0
M V30 19 C 1.22642 0.52830 0.00000 0
M V30 20 C 1.90566 0.15094 0.00000 0
M V30 21 C 5.03774 0.24528 0.00000 0
M V30 22 C 9.03774 2.62264 0.00000 0
M V30 23 C 8.32075 2.20755 0.00000 0
M V30 24 C 9.69811 1.37736 0.00000 0
M V30 25 Cl 0.11321 0.37736 0.00000 0
M V30 26 O 9.28302 0.37736 0.00000 0
M V30 27 O 9.28302 0.37736 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 22
M V30 2 1 2 3
M V30 3 1 5 23
M V30 4 1 6 7
M V30 5 1 4 8
M V30 6 1 2 9
M V30 7 1 3 10
M V30 8 1 10 11
M V30 9 1 11 12
M V30 10 1 5 12
M V30 11 1 13 24
M V30 12 1 8 14
M V30 13 1 9 15
M V30 14 1 15 16
M V30 15 1 10 17
M V30 16 1 13 18
M V30 17 1 19 20
M V30 18 1 14 16
M V30 19 1 21 9
M V30 20 2 22 23
M V30 21 2 1 24
M V30 22 2 6 8
M V30 23 2 15 4
M V30 24 2 5 13
M V30 25 2 7 19
M V30 26 2 14 20
M V30 27 1 17 21
M V30 28 1 19 25
M V30 29 2 18 26
M V30 30 1 18 27
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 18 26 27) XBONDS=(1 16) LABEL=CO2H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
53.00000
> <Source>
2008208129_629_chem
$$$$
| O=C(O)c1ccccc1OCC1CCN(c2nc3ccc(Cl)cc3s2)CC1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | InChI=1S/C20H19ClN2O3S/c21-14-5-6-16-18(11-14)27-20(22-16)23-9-7-13(8-10-23)12-26-17-4-2-1-3-15(17)19(24)25/h1-6,11,13H,7-10,12H2,(H,24,25) | |
2008208129_808_chem | 2008208129_808_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 2 0 0
M V30 BEGIN ATOM
M V30 1 C 5.40741 0.98148 0.00000 0
M V30 2 C 4.77778 1.00000 0.00000 0
M V30 3 N 3.35185 1.18519 0.00000 0
M V30 4 C 4.50000 1.51852 0.00000 0
M V30 5 C 3.87037 1.51852 0.00000 0
M V30 6 N 2.37037 1.68519 0.00000 0
M V30 7 C 8.03704 0.87037 0.00000 0
M V30 8 C 7.40741 0.87037 0.00000 0
M V30 9 C 4.48148 0.46296 0.00000 0
M V30 10 C 3.88889 0.46296 0.00000 0
M V30 11 S 2.46296 0.70370 0.00000 0
M V30 12 C 1.00000 1.31481 0.00000 0
M V30 13 C 1.00000 0.66667 0.00000 0
M V30 14 C 7.11111 1.37037 0.00000 0
M V30 15 O 6.25926 1.57407 0.00000 0
M V30 16 C 2.94444 0.98148 0.00000 0
M V30 17 C 8.31481 2.40741 0.00000 0
M V30 18 C 8.72222 2.62963 0.00000 0
M V30 19 C 8.01852 1.90741 0.00000 0
M V30 20 C 8.33333 1.35185 0.00000 0
M V30 21 O 6.90741 0.55556 0.00000 0
M V30 22 C 5.81481 1.40741 0.00000 0
M V30 23 C 2.07407 0.66667 0.00000 0
M V30 24 C 2.05556 1.31481 0.00000 0
M V30 25 Cl 0.01852 0.61111 0.00000 0
M V30 26 C 7.37037 1.88889 0.00000 0
M V30 27 C 1.44444 1.61111 0.00000 0
M V30 28 C 1.51852 0.35185 0.00000 0
M V30 29 C 6.48148 0.51852 0.00000 0
M V30 30 O 9.14815 2.62963 0.00000 0
M V30 31 O 9.14815 2.62963 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 5
M V30 3 1 7 8
M V30 4 1 9 10
M V30 5 1 12 13
M V30 6 1 14 15
M V30 7 1 3 16
M V30 8 1 17 18
M V30 9 1 17 19
M V30 10 1 19 20
M V30 11 1 14 26
M V30 12 1 15 22
M V30 13 1 1 22
M V30 14 1 2 4
M V30 15 1 2 9
M V30 16 1 3 5
M V30 17 1 10 3
M V30 18 1 6 16
M V30 19 1 11 16
M V30 20 1 11 23
M V30 21 1 6 24
M V30 22 1 24 27
M V30 23 1 23 28
M V30 24 1 13 25
M V30 25 2 19 26
M V30 26 2 23 24
M V30 27 2 8 14
M V30 28 2 12 27
M V30 29 2 13 28
M V30 30 2 7 20
M V30 31 1 8 21
M V30 32 2 18 30
M V30 33 1 18 31
M V30 34 1 29 21
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 18 30 31) XBONDS=(1 8) LABEL=CO2H
M V30 2 SUP 0 ATOMS=(2 29 21) XBONDS=(1 31) LABEL=H3CO
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
54.00000
> <Source>
2008208129_808_chem
$$$$
| COc1ccc(CC(=O)O)cc1OCCC1CCN(C2Nc3ccc(Cl)cc3S2)CC1 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][O][C][C][C][C][C][N][Branch1][P][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | InChI=1S/C23H27ClN2O4S/c1-29-19-5-2-16(13-22(27)28)12-20(19)30-11-8-15-6-9-26(10-7-15)23-25-18-4-3-17(24)14-21(18)31-23/h2-5,12,14-15,23,25H,6-11,13H2,1H3,(H,27,28) | |
2008208129_822_chem | 2008208129_822_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 33 37 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.69643 1.60714 0.00000 0
M V30 2 C 8.08929 1.78571 0.00000 0
M V30 3 S 7.41071 2.17857 0.00000 0
M V30 4 C 7.19643 1.60714 0.00000 0
M V30 5 C 6.41071 1.14286 0.00000 0
M V30 6 C 7.50000 1.16071 0.00000 0
M V30 7 C 1.87500 0.96429 0.00000 0
M V30 8 N 2.26786 1.28571 0.00000 0
M V30 9 C 3.57143 1.17857 0.00000 0
M V30 10 C 4.08929 1.14286 0.00000 0
M V30 11 C 5.32143 1.14286 0.00000 0
M V30 12 S 5.67857 1.30357 0.00000 0
M V30 13 C 8.03571 1.23214 0.00000 0
M V30 14 C 4.33929 0.71429 0.00000 0
M V30 15 C 4.89286 0.71429 0.00000 0
M V30 16 C 0.92857 0.46429 0.00000 0
M V30 17 N 3.14286 0.85714 0.00000 0
M V30 18 C 8.78571 1.03571 0.00000 0
M V30 19 C 1.87500 0.41071 0.00000 0
M V30 20 S 2.23214 0.42857 0.00000 0
M V30 21 C 3.57143 0.21429 0.00000 0
M V30 22 C 4.05357 0.21429 0.00000 0
M V30 23 C 1.41071 1.25000 0.00000 0
M V30 24 C 0.92857 0.96429 0.00000 0
M V30 25 C 2.71429 0.73214 0.00000 0
M V30 26 C 6.69643 0.66071 0.00000 0
M V30 27 C 7.21429 0.66071 0.00000 0
M V30 28 C 1.39286 0.17857 0.00000 0
M V30 29 C 6.44643 2.05357 0.00000 0
M V30 30 Cl 0.03571 0.32143 0.00000 0
M V30 31 C 8.42857 0.83929 0.00000 0
M V30 32 O 9.19643 1.03571 0.00000 0
M V30 33 O 9.19643 1.03571 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 29
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 1 5
M V30 5 1 4 6
M V30 6 1 7 23
M V30 7 1 7 8
M V30 8 1 9 17
M V30 9 1 11 12
M V30 10 1 5 12
M V30 11 1 6 13
M V30 12 1 10 14
M V30 13 1 11 15
M V30 14 1 16 24
M V30 15 1 17 25
M V30 16 1 14 15
M V30 17 1 18 31
M V30 18 1 26 27
M V30 19 1 19 28
M V30 20 1 19 20
M V30 21 1 21 17
M V30 22 1 14 22
M V30 23 2 1 4
M V30 24 2 2 13
M V30 25 2 23 24
M V30 26 2 25 8
M V30 27 2 5 26
M V30 28 2 6 27
M V30 29 2 7 19
M V30 30 2 16 28
M V30 31 1 16 30
M V30 32 1 20 25
M V30 33 1 21 22
M V30 34 1 10 9
M V30 35 1 13 31
M V30 36 2 18 32
M V30 37 1 18 33
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 18 32 33) XBONDS=(1 17) LABEL=CO2H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
56.00000
> <Source>
2008208129_822_chem
$$$$
| Cc1c(SCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc2c(CC(=O)O)csc12 | [C][C][=C][Branch2][Ring1][=C][S][C][C][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][S][C][Ring2][Ring1][S][=Ring1][=Branch2] | InChI=1S/C25H25ClN2O2S3/c1-15-21(5-3-19-17(12-23(29)30)14-32-24(15)19)31-11-8-16-6-9-28(10-7-16)25-27-20-4-2-18(26)13-22(20)33-25/h2-5,13-14,16H,6-12H2,1H3,(H,29,30) | |
2008208129_824_chem | 2008208129_824_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 35 1 0 0
M V30 BEGIN ATOM
M V30 1 C 7.21311 1.65574 0.00000 0
M V30 2 C 8.34426 1.65574 0.00000 0
M V30 3 C 8.73770 1.81967 0.00000 0
M V30 4 C 6.40984 1.18033 0.00000 0
M V30 5 C 7.50820 1.18033 0.00000 0
M V30 6 C 8.06557 1.18033 0.00000 0
M V30 7 C 1.90164 1.00000 0.00000 0
M V30 8 C 3.55738 1.21311 0.00000 0
M V30 9 C 4.08197 1.21311 0.00000 0
M V30 10 N 2.27869 1.32787 0.00000 0
M V30 11 C 5.32787 1.16393 0.00000 0
M V30 12 S 5.72131 1.34426 0.00000 0
M V30 13 C 4.34426 0.75410 0.00000 0
M V30 14 C 4.91803 0.73770 0.00000 0
M V30 15 C 0.93443 0.45902 0.00000 0
M V30 16 N 3.14754 0.88525 0.00000 0
M V30 17 C 4.11475 0.27869 0.00000 0
M V30 18 Cl 0.04918 0.34426 0.00000 0
M V30 19 C 1.88525 0.49180 0.00000 0
M V30 20 S 2.26230 0.45902 0.00000 0
M V30 21 C 3.54098 0.27869 0.00000 0
M V30 22 C 6.70492 1.65574 0.00000 0
M V30 23 C 1.44262 1.29508 0.00000 0
M V30 24 C 0.95082 1.00000 0.00000 0
M V30 25 C 6.68852 0.70492 0.00000 0
M V30 26 C 2.73770 0.73770 0.00000 0
M V30 27 C 7.22951 0.70492 0.00000 0
M V30 28 C 1.39344 0.19672 0.00000 0
M V30 29 C 7.52459 2.11475 0.00000 0
M V30 30 C 8.36066 0.62295 0.00000 0
M V30 31 O 9.14754 1.81967 0.00000 0
M V30 32 O 9.14754 1.81967 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 29
M V30 2 1 2 3
M V30 3 1 4 22
M V30 4 1 1 5
M V30 5 1 2 6
M V30 6 1 7 23
M V30 7 1 8 16
M V30 8 1 8 9
M V30 9 1 7 10
M V30 10 1 11 12
M V30 11 1 4 12
M V30 12 1 5 6
M V30 13 1 9 13
M V30 14 1 11 14
M V30 15 1 15 24
M V30 16 1 16 26
M V30 17 1 13 14
M V30 18 1 25 27
M V30 19 1 13 17
M V30 20 1 15 18
M V30 21 1 19 28
M V30 22 1 19 20
M V30 23 1 21 16
M V30 24 2 1 22
M V30 25 2 23 24
M V30 26 2 10 26
M V30 27 2 4 25
M V30 28 2 5 27
M V30 29 2 7 19
M V30 30 2 15 28
M V30 31 1 26 20
M V30 32 1 21 17
M V30 33 1 30 6
M V30 34 2 3 31
M V30 35 1 3 32
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 3 31 32) XBONDS=(1 2) LABEL=CO2H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
61.00000
> <Source>
2008208129_824_chem
$$$$
| Cc1cc(SCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc1C(C)CC(=O)O | [C][C][=C][C][Branch2][Ring1][=C][S][C][C][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][C][C][=Branch1][C][=O][O] | InChI=1S/C25H29ClN2O2S2/c1-16-13-20(4-5-21(16)17(2)14-24(29)30)31-12-9-18-7-10-28(11-8-18)25-27-22-6-3-19(26)15-23(22)32-25/h3-6,13,15,17-18H,7-12,14H2,1-2H3,(H,29,30) | |
2008208129_958_chem | 2008208129_958_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 43 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.19231 1.05769 0.00000 0
M V30 2 S 2.78846 1.30769 0.00000 0
M V30 3 N 5.23077 1.23077 0.00000 0
M V30 4 C 4.76923 1.05769 0.00000 0
M V30 5 C 5.40385 0.03846 0.00000 0
M V30 6 C 6.01923 0.03846 0.00000 0
M V30 7 C 8.23077 1.57692 0.00000 0
M V30 8 C 8.23077 0.98077 0.00000 0
M V30 9 C 4.19231 2.09615 0.00000 0
M V30 10 C 4.76923 2.09615 0.00000 0
M V30 11 N 2.78846 2.23077 0.00000 0
M V30 12 C 1.26923 1.30769 0.00000 0
M V30 13 C 1.28846 1.88462 0.00000 0
M V30 14 C 3.28846 1.57692 0.00000 0
M V30 15 N 3.71154 1.80769 0.00000 0
M V30 16 C 7.71154 0.65385 0.00000 0
M V30 17 C 6.00000 1.05769 0.00000 0
M V30 18 C 0.63462 1.15385 0.00000 0
M V30 19 C 2.34615 1.30769 0.00000 0
M V30 20 C 2.32692 1.86538 0.00000 0
M V30 21 C 5.09615 1.57692 0.00000 0
M V30 22 C 5.63462 1.84615 0.00000 0
M V30 23 C 6.11538 1.57692 0.00000 0
M V30 24 O 6.48077 2.07692 0.00000 0
M V30 25 C 5.09615 0.53846 0.00000 0
M V30 26 C 6.32692 0.53846 0.00000 0
M V30 27 C 7.19231 1.55769 0.00000 0
M V30 28 C 7.73077 1.86538 0.00000 0
M V30 29 C 8.76923 1.86538 0.00000 0
M V30 30 C 9.13462 1.75000 0.00000 0
M V30 31 C 7.19231 0.96154 0.00000 0
M V30 32 C 1.86538 0.96154 0.00000 0
M V30 33 C 1.80769 2.19231 0.00000 0
M V30 34 Cl 7.57692 0.26923 0.00000 0
M V30 35 F 0.15385 1.13462 0.00000 0
M V30 36 O 9.48077 1.75000 0.00000 0
M V30 37 O 9.48077 1.75000 0.00000 0
M V30 38 F 0.15385 1.13462 0.00000 0
M V30 39 F 0.15385 1.13462 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 5 6
M V30 2 1 7 8
M V30 3 1 9 10
M V30 4 1 12 13
M V30 5 1 14 15
M V30 6 1 16 34
M V30 7 1 3 17
M V30 8 1 12 18
M V30 9 1 19 32
M V30 10 1 20 33
M V30 11 1 11 20
M V30 12 1 2 19
M V30 13 1 2 14
M V30 14 1 9 15
M V30 15 1 1 15
M V30 16 1 10 21
M V30 17 1 3 21
M V30 18 1 21 22
M V30 19 1 22 23
M V30 20 1 23 24
M V30 21 1 3 25
M V30 22 1 5 25
M V30 23 1 17 26
M V30 24 1 6 26
M V30 25 1 24 27
M V30 26 1 27 28
M V30 27 1 7 29
M V30 28 1 29 30
M V30 29 1 16 31
M V30 30 1 4 21
M V30 31 2 27 31
M V30 32 2 19 20
M V30 33 2 7 28
M V30 34 2 12 32
M V30 35 2 13 33
M V30 36 2 14 11
M V30 37 2 8 16
M V30 38 1 1 4
M V30 39 2 30 36
M V30 40 1 30 37
M V30 41 1 35 18
M V30 42 1 18 38
M V30 43 1 18 39
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 30 36 37) XBONDS=(1 28) LABEL=CO2H
M V30 2 SUP 0 ATOMS=(4 35 38 39 18) XBONDS=(1 8) LABEL=F3C
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
52.00000
> <Source>
2008208129_958_chem
$$$$
| O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1 | [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][P][O][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][=N][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][Ring1] | InChI=1S/C28H31ClF3N3O3S/c29-21-14-19(16-25(36)37)15-22(18-21)38-13-8-27(35-9-2-1-3-10-35)6-11-34(12-7-27)26-33-23-5-4-20(28(30,31)32)17-24(23)39-26/h4-5,14-15,17-18H,1-3,6-13,16H2,(H,36,37) | |
2008208139_31_chem | 2008208139_31_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.35714 7.07143 0.00000 0
M V30 2 O 7.21429 10.14286 0.00000 0
M V30 3 C 6.71429 7.14286 0.00000 0
M V30 4 C 4.42857 5.78571 0.00000 0
M V30 5 N 8.50000 5.71429 0.00000 0
M V30 6 S 4.78571 3.64286 0.00000 0
M V30 7 C 7.64286 3.00000 0.00000 0
M V30 8 S 8.71429 1.00000 0.00000 0
M V30 9 C 0.28571 5.71429 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 3 5
M V30 3 1 4 6
M V30 4 1 6 7
M V30 5 1 5 7
M V30 6 2 2 3
M V30 7 2 1 4
M V30 8 2 8 7
M V30 9 1 1 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
14.00000
> <Source>
2008208139_31_chem
$$$$
| C/C=C1\SC(=S)NC1=O | [C][/C][=C][\S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O] | InChI=1S/C5H5NOS2/c1-2-3-4(7)6-5(8)9-3/h2H,1H3,(H,6,7,8)/b3-2- | |
2008214303_12_chem | 2008214303_12_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.17647 6.56863 0.00000 0
M V30 2 C 8.19608 5.56863 0.00000 0
M V30 3 C 7.82353 6.56863 0.00000 0
M V30 4 C 2.11765 5.58824 0.00000 0
M V30 5 C 1.15686 5.19608 0.00000 0
M V30 6 C 6.37255 5.00000 0.00000 0
M V30 7 C 9.17647 5.19608 0.00000 0
M V30 8 C 7.45098 4.68627 0.00000 0
M V30 9 C 3.96078 5.01961 0.00000 0
M V30 10 C 2.88235 4.66667 0.00000 0
M V30 11 C 4.64706 4.05882 0.00000 0
M V30 12 O 2.05882 3.84314 0.00000 0
M V30 13 O 7.90196 3.84314 0.00000 0
M V30 14 C 5.68627 4.05882 0.00000 0
M V30 15 C 1.09804 3.98039 0.00000 0
M V30 16 C 0.19608 3.68627 0.00000 0
M V30 17 C 9.25490 3.96078 0.00000 0
M V30 18 C 10.13725 3.64706 0.00000 0
M V30 19 C 6.31373 3.15686 0.00000 0
M V30 20 C 4.00000 3.11765 0.00000 0
M V30 21 C 4.68627 2.15686 0.00000 0
M V30 22 C 1.11765 2.09804 0.00000 0
M V30 23 O 2.03922 2.60784 0.00000 0
M V30 24 C 5.62745 2.13725 0.00000 0
M V30 25 C 9.27451 2.07843 0.00000 0
M V30 26 O 7.92157 2.60784 0.00000 0
M V30 27 C 2.86275 1.49020 0.00000 0
M V30 28 C 4.00000 1.15686 0.00000 0
M V30 29 C 7.47059 1.50980 0.00000 0
M V30 30 C 6.31373 1.15686 0.00000 0
M V30 31 O 4.35294 6.31373 0.00000 0
M V30 32 C 0.13725 2.45098 0.00000 0
M V30 33 C 10.21569 2.43137 0.00000 0
M V30 34 C 1.09804 0.84314 0.00000 0
M V30 35 C 9.25490 0.86275 0.00000 0
M V30 36 C 2.25490 0.50980 0.00000 0
M V30 37 C 8.09804 0.52941 0.00000 0
M V30 38 O 5.72549 0.25490 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 4
M V30 2 1 2 3
M V30 3 1 4 5
M V30 4 1 2 7
M V30 5 1 6 8
M V30 6 1 9 10
M V30 7 1 9 11
M V30 8 1 10 12
M V30 9 1 8 13
M V30 10 1 11 14
M V30 11 1 15 16
M V30 12 1 12 15
M V30 13 1 13 17
M V30 14 1 17 18
M V30 15 1 14 19
M V30 16 1 20 21
M V30 17 1 22 32
M V30 18 1 22 23
M V30 19 1 21 24
M V30 20 1 25 26
M V30 21 1 25 33
M V30 22 1 23 27
M V30 23 2 21 28
M V30 24 1 26 29
M V30 25 1 24 30
M V30 26 1 27 28
M V30 27 1 29 30
M V30 28 1 34 36
M V30 29 2 4 10
M V30 30 2 2 8
M V30 31 2 5 15
M V30 32 2 6 14
M V30 33 2 7 17
M V30 34 2 11 20
M V30 35 2 16 32
M V30 36 2 18 33
M V30 37 2 19 24
M V30 38 2 22 34
M V30 39 2 25 35
M V30 40 2 27 36
M V30 41 2 29 37
M V30 42 2 38 30
M V30 43 2 31 9
M V30 44 1 35 37
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
51.00000
> <Source>
2008214303_12_chem
$$$$
| Cc1cc2ccc3ccc(o3)c(=O)c3cc(cc1o2)c1cc3cc2ccc(ccc3cc(C)c(o3)c1=O)o2 | [C][C][C][=C][C][=C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=Ring1][P][O][Ring1][S][C][=C][C][Ring1][=Branch2][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][Ring1][P][=O][O][Ring1][#C] | InChI=1S/C32H20O6/c1-17-11-23-6-5-22-9-10-28(36-22)30(33)26-15-20(16-29(17)37-23)27-14-19(26)13-25-8-4-21(35-25)3-7-24-12-18(2)32(38-24)31(27)34/h3-16H,1-2H3/b6-5-,7-3-,19-13+,20-16+ | |
2008214335_15_chem | 2008214335_15_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 2 0 0
M V30 BEGIN ATOM
M V30 1 C 11.06081 0.60135 0.00000 0
M V30 2 C 11.06757 1.75000 0.00000 0
M V30 3 C 4.29730 1.75676 0.00000 0
M V30 4 C 4.28378 0.62162 0.00000 0
M V30 5 C 9.12162 1.75676 0.00000 0
M V30 6 C 9.11486 0.60811 0.00000 0
M V30 7 C 6.24324 0.61486 0.00000 0
M V30 8 C 6.24324 1.75676 0.00000 0
M V30 9 C 10.08108 2.32432 0.00000 0
M V30 10 O 9.98649 3.57432 0.00000 0
M V30 11 C 5.47297 3.57432 0.00000 0
M V30 12 C 7.72973 2.43919 0.00000 0
M V30 13 C 5.26351 2.32432 0.00000 0
M V30 14 O 5.16216 3.57432 0.00000 0
M V30 15 C 10.10811 0.04054 0.00000 0
M V30 16 C 5.28378 0.04054 0.00000 0
M V30 17 C 3.22973 2.44595 0.00000 0
M V30 18 O 3.20946 0.14189 0.00000 0
M V30 19 C 8.36486 0.39865 0.00000 0
M V30 20 O 11.91892 0.12838 0.00000 0
M V30 21 C 6.72297 0.37838 0.00000 0
M V30 22 O 2.93919 2.44595 0.00000 0
M V30 23 O 2.64865 2.44595 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 3 4
M V30 2 2 5 6
M V30 3 2 1 15
M V30 4 2 7 16
M V30 5 2 8 13
M V30 6 2 2 9
M V30 7 1 3 17
M V30 8 1 4 18
M V30 9 1 1 20
M V30 10 1 7 21
M V30 11 1 8 12
M V30 12 1 13 14
M V30 13 1 3 13
M V30 14 1 4 16
M V30 15 1 7 8
M V30 16 1 12 5
M V30 17 1 5 9
M V30 18 1 10 9
M V30 19 1 1 2
M V30 20 1 6 15
M V30 21 1 19 6
M V30 22 1 23 17
M V30 23 2 17 22
M V30 24 1 14 11
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 23 22 17) XBONDS=(1 7) LABEL=HOOC
M V30 2 SUP 0 ATOMS=(2 14 11) XBONDS=(1 12) LABEL=OCH3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
148.00000
> <Source>
2008214335_15_chem
$$$$
| COc1c(Cc2c(C)cc(O)cc2O)c(C)cc(O)c1C(=O)O | [C][O][C][=C][Branch1][P][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O] | InChI=1S/C17H18O6/c1-8-4-10(18)6-13(19)11(8)7-12-9(2)5-14(20)15(17(21)22)16(12)23-3/h4-6,18-20H,7H2,1-3H3,(H,21,22) | |
2008214335_5_chem | 2008214335_5_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 21 1 0 0
M V30 BEGIN ATOM
M V30 1 C 5.97872 0.57447 0.00000 0
M V30 2 C 5.98582 1.79433 0.00000 0
M V30 3 C 11.06383 0.57447 0.00000 0
M V30 4 C 11.07092 1.79433 0.00000 0
M V30 5 C 9.02128 1.80142 0.00000 0
M V30 6 C 9.00709 0.57447 0.00000 0
M V30 7 C 3.94326 1.78723 0.00000 0
M V30 8 C 3.93617 0.57447 0.00000 0
M V30 9 C 10.03546 2.39716 0.00000 0
M V30 10 O 9.92908 3.72340 0.00000 0
M V30 11 C 4.96454 2.39716 0.00000 0
M V30 12 O 4.85816 3.72340 0.00000 0
M V30 13 C 5.18440 3.72340 0.00000 0
M V30 14 C 7.56738 2.51773 0.00000 0
M V30 15 C 4.97872 -0.03546 0.00000 0
M V30 16 C 10.04255 -0.03546 0.00000 0
M V30 17 O 2.80851 0.07801 0.00000 0
M V30 18 O 11.97872 0.07092 0.00000 0
M V30 19 C 8.21986 0.28369 0.00000 0
M V30 20 C 6.48936 0.24113 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 5 6
M V30 3 2 7 8
M V30 4 2 1 15
M V30 5 2 3 16
M V30 6 2 2 11
M V30 7 2 4 9
M V30 8 1 3 18
M V30 9 1 2 14
M V30 10 1 4 3
M V30 11 1 9 10
M V30 12 1 5 9
M V30 13 1 6 16
M V30 14 1 19 6
M V30 15 1 14 5
M V30 16 1 1 20
M V30 17 1 8 15
M V30 18 1 7 11
M V30 19 1 11 12
M V30 20 1 17 8
M V30 21 1 12 13
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 12 13) XBONDS=(1 19) LABEL=OCH3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
141.00000
> <Source>
2008214335_5_chem
$$$$
| COc1cc(O)cc(C)c1Cc1c(C)cc(O)cc1O | [C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O] | InChI=1S/C16H18O4/c1-9-4-11(17)6-15(19)13(9)8-14-10(2)5-12(18)7-16(14)20-3/h4-7,17-19H,8H2,1-3H3 | |
2008214343_68_chem | 2008214343_68_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 15 1 0 0
M V30 BEGIN ATOM
M V30 1 O 1.74257 3.11881 0.00000 0
M V30 2 C 2.93069 3.62376 0.00000 0
M V30 3 C 3.88119 2.99010 0.00000 0
M V30 4 P 5.90099 3.08911 0.00000 0
M V30 5 C 9.19802 3.60396 0.00000 0
M V30 6 C 10.18812 3.08911 0.00000 0
M V30 7 C 8.13861 2.97030 0.00000 0
M V30 8 N 5.90099 1.85149 0.00000 0
M V30 9 C 4.94059 1.11881 0.00000 0
M V30 10 C 7.07921 1.09901 0.00000 0
M V30 11 C 8.03960 1.84158 0.00000 0
M V30 12 C 4.82178 -0.02970 0.00000 0
M V30 13 O 4.80198 3.72277 0.00000 0
M V30 14 C 6.96040 -0.02970 0.00000 0
M V30 15 O 6.94059 3.72277 0.00000 0
M V30 16 N 10.49505 3.08911 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 13
M V30 4 1 13 4
M V30 5 1 4 15
M V30 6 1 5 6
M V30 7 1 15 7
M V30 8 1 5 7
M V30 9 1 4 8
M V30 10 1 8 9
M V30 11 1 8 10
M V30 12 1 10 11
M V30 13 1 9 12
M V30 14 1 10 14
M V30 15 3 6 16
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 6 16) XBONDS=(1 6) LABEL=CN
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
101.00000
> <Source>
2008214343_68_chem
$$$$
| CCN(C(C)C)P(OCCO)OCCC#N | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][P][Branch1][Branch1][O][C][C][O][O][C][C][C][#N] | InChI=1S/C10H21N2O3P/c1-4-12(10(2)3)16(15-9-7-13)14-8-5-6-11/h10,13H,4-5,7-9H2,1-3H3 | |
2008214349_241_chem | 2008214349_241_chem
CofToSdf06291018372D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.50000 8.64286 0.00000 0
M V30 2 C 3.00000 7.64286 0.00000 0
M V30 3 C 4.14286 8.32143 0.00000 0
M V30 4 C 5.39286 7.64286 0.00000 0
M V30 5 N 6.35714 8.60714 0.00000 0
M V30 6 C 7.71429 7.64286 0.00000 0
M V30 7 C 5.39286 6.25000 0.00000 0
M V30 8 N 7.57143 6.50000 0.00000 0
M V30 9 O 1.50000 5.85714 0.00000 0
M V30 10 C 2.96429 6.21429 0.00000 0
M V30 11 C 4.17857 5.53571 0.00000 0
M V30 12 C 6.60714 5.57143 0.00000 0
M V30 13 C 6.57143 4.10714 0.00000 0
M V30 14 C 7.78571 3.46429 0.00000 0
M V30 15 C 5.39286 2.03571 0.00000 0
M V30 16 C 6.57143 1.35714 0.00000 0
M V30 17 C 6.57143 -0.03571 0.00000 0
M V30 18 C 5.39286 3.46429 0.00000 0
M V30 19 C 7.78571 2.07143 0.00000 0
M V30 20 C 1.82143 9.67857 0.00000 0
M V30 21 C 0.57143 6.17857 0.00000 0
M V30 22 C 8.89286 8.39286 0.00000 0
M V30 23 C 7.78571 -0.75000 0.00000 0
M V30 24 C 5.50000 -0.67857 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 4 5
M V30 4 1 6 22
M V30 5 1 4 7
M V30 6 1 6 8
M V30 7 1 9 21
M V30 8 1 9 10
M V30 9 1 10 11
M V30 10 1 7 12
M V30 11 1 13 14
M V30 12 1 15 18
M V30 13 1 16 19
M V30 14 1 16 17
M V30 15 1 17 24
M V30 16 2 3 4
M V30 17 2 6 5
M V30 18 2 2 10
M V30 19 2 7 11
M V30 20 2 8 12
M V30 21 2 13 18
M V30 22 2 15 16
M V30 23 2 14 19
M V30 24 1 12 13
M V30 25 1 17 23
M V30 26 1 1 20
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008214349_241_chem
$$$$
| COc1cc2nc(C)nc(-c3ccc(C(C)C)cc3)c2cc1OC | [C][O][C][=C][C][=N][C][Branch1][C][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | InChI=1S/C20H22N2O2/c1-12(2)14-6-8-15(9-7-14)20-16-10-18(23-4)19(24-5)11-17(16)21-13(3)22-20/h6-12H,1-5H3 |
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