id
int64 0
149k
| image
imagewidth (px) 1.02k
1.02k
| mol
stringlengths 225
5.03k
| smiles
stringlengths 2
144
| keypoints
listlengths 6
177
|
|---|---|---|---|---|
299,908
|
RDKit 2D
25 24 0 0 0 0 0 0 0 0999 V2000
5.7072 4.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 2.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 0.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 -1.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 0.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 3.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 2.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2802 1.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9441 -0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 -1.3079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -2.6930 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 -4.0782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 -3.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -4.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 -2.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -3.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
11 16 1 0
16 17 2 0
16 18 1 0
7 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
20 24 1 0
24 25 1 0
M END
|
CCOC(=O)CC(C(=O)OC(C)(C(=O)O)C(=O)O)SP(=S)(OC)OC
|
[
980,
103,
2,
945,
228,
2,
819,
260,
2,
785,
385,
2,
875,
478,
2,
659,
417,
2,
625,
542,
2,
499,
574,
2,
464,
699,
2,
408,
482,
2,
283,
514,
2,
315,
640,
2,
251,
389,
2,
343,
298,
2,
126,
354,
2,
158,
547,
2,
67,
454,
2,
123,
671,
2,
715,
635,
2,
680,
759,
2,
646,
884,
2,
805,
794,
2,
837,
920,
2,
556,
725,
2,
463,
815,
2
] |
|
299,909
|
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-2.4067 -2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2780 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1493 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7340 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6052 1.7110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7816 0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 -1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 -1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 -0.8158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5792 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1638 2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 -0.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 -2.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
4 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 3
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
12 22 1 0
11 1 1 0
8 3 1 0
21 16 1 0
12 23 1 1
M END
|
C1CC2=C(C=CC(=C2)F)OC1[C@@H](C=NCC3=CC=CC=C3)O
|
[
372,
627,
2,
283,
605,
2,
258,
518,
2,
321,
452,
2,
296,
364,
2,
208,
342,
2,
144,
408,
2,
170,
496,
2,
56,
386,
2,
410,
474,
2,
435,
562,
2,
524,
584,
2,
612,
605,
2,
676,
540,
2,
764,
562,
2,
827,
496,
2,
916,
518,
2,
979,
452,
2,
954,
364,
2,
865,
343,
2,
802,
408,
2,
546,
495,
2,
502,
672,
2
] |
|
299,910
|
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8983 -2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 1.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 0.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -1.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 0.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 -0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 1.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 -0.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 -2.2262 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -1.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6364 -0.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 -2.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
4 16 1 0
3 17 1 0
6 2 1 0
11 18 1 0
12 19 1 0
15 20 1 0
15 21 1 0
M END
|
CC1=C(C(=NN1C(C)C(=O)NNC(=O)N)C)Br
|
[
317,
443,
2,
275,
545,
2,
168,
571,
2,
160,
682,
2,
262,
723,
2,
334,
639,
2,
444,
647,
2,
492,
747,
2,
506,
556,
2,
458,
456,
2,
616,
564,
2,
678,
473,
2,
789,
481,
2,
837,
580,
2,
851,
389,
2,
66,
740,
2,
84,
500,
2,
664,
664,
2,
630,
373,
2,
961,
398,
2,
803,
290,
2
] |
|
299,911
|
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
3.2392 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0901 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
1.3401 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 -1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
2 12 1 0
7 2 1 0
11 5 1 0
M CHG 1 2 1
M END
|
C[N+]1(CCC2(CC1)SCCS2)C
|
[
705,
46,
2,
705,
277,
2,
784,
494,
2,
635,
671,
2,
408,
630,
2,
329,
414,
2,
477,
237,
2,
464,
855,
2,
268,
977,
2,
91,
828,
2,
178,
614,
2,
932,
237,
2
] |
|
299,912
|
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-0.7500 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 0.7794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -0.5196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
2 10 1 0
8 1 1 0
M END
|
C1=C(C(=O)N(C(=O)N1)O)F
|
[
348,
268,
2,
596,
286,
2,
705,
509,
2,
953,
527,
2,
566,
715,
2,
318,
698,
2,
179,
904,
2,
209,
475,
2,
675,
939,
2,
735,
80,
2
] |
|
299,914
|
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-0.9266 -0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 1.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9739 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 0.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 1.9027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 3.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 3.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 0.4426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -4.6300 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 0.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6127 -1.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -2.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 -0.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 2 0
10 13 1 0
9 14 1 0
8 15 1 0
15 16 2 3
16 17 1 0
3 18 1 0
18 19 1 0
2 20 1 0
5 1 1 0
11 6 1 0
2 21 1 1
3 22 1 6
5 23 1 6
M END
|
C1[C@@H]([C@H](O[C@H]1N2CC(=C(N(C2=O)O)N)C=CI)CO)O
|
[
465,
512,
2,
358,
551,
2,
288,
461,
2,
352,
367,
2,
462,
399,
2,
575,
407,
2,
624,
510,
2,
738,
518,
2,
802,
424,
2,
752,
322,
2,
639,
313,
2,
589,
211,
2,
816,
228,
2,
915,
432,
2,
787,
620,
2,
723,
714,
2,
773,
816,
2,
202,
388,
2,
95,
426,
2,
262,
611,
2,
408,
653,
2,
206,
540,
2,
482,
287,
2
] |
|
299,916
|
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.9396 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 2.2230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 0.5419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1237 -1.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -1.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 2.3798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -2.9088 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 -2.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 3.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
4 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
9 14 1 0
3 15 1 0
6 1 1 0
13 8 1 0
13 16 1 0
14 17 1 0
14 18 1 0
M END
|
C1=CC(=C(C(=C1)F)C2C(=NC(=O)N2)N)F
|
[
891,
961,
2,
960,
795,
2,
850,
652,
2,
672,
676,
2,
603,
842,
2,
713,
985,
2,
447,
883,
2,
562,
533,
2,
382,
538,
2,
322,
369,
2,
465,
259,
2,
460,
79,
2,
613,
361,
2,
281,
686,
2,
919,
486,
2,
782,
301,
2,
101,
673,
2,
332,
840,
2
] |
|
299,917
|
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-4.1714 4.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 -0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -1.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -2.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 -2.7079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3501 -2.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8360 -1.3107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9108 1.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -3.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
13 23 1 0
10 5 1 0
22 17 1 0
M END
|
CCCCN1C(=S)SC(C1(C)C)N(C(=O)NC2CCCCC2)O
|
[
376,
976,
2,
499,
945,
2,
534,
824,
2,
656,
794,
2,
691,
672,
2,
810,
629,
2,
915,
700,
2,
806,
503,
2,
685,
468,
2,
614,
572,
2,
523,
660,
2,
517,
491,
2,
642,
349,
2,
517,
327,
2,
436,
423,
2,
474,
208,
2,
350,
186,
2,
307,
67,
2,
182,
45,
2,
101,
141,
2,
144,
260,
2,
268,
282,
2,
723,
252,
2
] |
|
299,919
|
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
-2.3454 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -1.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 -1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 0.1242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7106 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 0.8927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 2.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 1.8764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 2.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 1.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 0.8219 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 0.5305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 -0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 2.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 -1.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -2.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -0.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 1.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
6 16 1 1
5 17 1 0
4 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
19 22 1 0
2 23 1 0
7 3 1 0
14 8 1 0
3 24 1 1
4 25 1 6
5 26 1 6
M END
|
CC([C@@H]1[C@H]([C@H]([C@@](O1)(N2C=CC(=O)NC2=O)F)O)OP(=S)(O)O)O
|
[
290,
748,
2,
303,
636,
2,
406,
592,
2,
351,
495,
2,
427,
413,
2,
528,
460,
2,
515,
571,
2,
638,
484,
2,
671,
591,
2,
780,
616,
2,
856,
534,
2,
964,
559,
2,
822,
427,
2,
714,
402,
2,
680,
296,
2,
564,
354,
2,
484,
317,
2,
278,
411,
2,
168,
432,
2,
58,
454,
2,
175,
533,
2,
146,
323,
2,
220,
602,
2,
439,
699,
2,
262,
542,
2,
338,
346,
2
] |
|
299,920
|
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
1.0415 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -0.1041 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.9149 0.3269 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
-0.0502 0.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 0.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 -0.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -1.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
1 4 1 0
4 5 1 0
5 6 2 0
5 7 2 0
5 8 1 0
M CHG 2 2 1 3 -1
M END
|
C(=[N+]=[N-])NS(=O)(=O)O
|
[
524,
687,
2,
721,
719,
2,
918,
751,
2,
454,
500,
2,
257,
468,
2,
60,
436,
2,
289,
271,
2,
225,
665,
2
] |
|
299,921
|
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
-3.1617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4772 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5107 1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 -0.1836 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-0.4087 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7856 -2.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1855 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 -2.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
6 1 1 0
16 8 1 0
16 11 1 0
6 17 1 0
8 18 1 1
M CHG 1 6 1
M END
|
C1COCC[NH+]1C[C@H]2CNC3=CC=CC=C23
|
[
212,
623,
2,
74,
547,
2,
71,
390,
2,
204,
308,
2,
343,
384,
2,
346,
541,
2,
500,
510,
2,
604,
628,
2,
680,
765,
2,
835,
735,
2,
853,
579,
2,
981,
488,
2,
967,
332,
2,
824,
266,
2,
696,
356,
2,
710,
513,
2,
384,
693,
2,
488,
734,
2
] |
|
299,923
|
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
-3.7389 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 -0.6548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 -0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 -0.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 1.0244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 4 1 0
M END
|
CCSC1=CNN=C1
|
[
708,
29,
2,
721,
248,
2,
539,
368,
2,
552,
587,
2,
383,
726,
2,
463,
929,
2,
682,
916,
2,
736,
704,
2
] |
|
299,925
|
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.1670 2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 -0.4990 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 -1.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -0.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 -1.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 -0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 0.9892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 2.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
4 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
8 13 1 0
13 14 1 0
14 15 1 0
12 10 1 0
15 13 1 0
M END
|
C=CCN(CC=C)P(=O)(N1CC1)N2CC2
|
[
47,
698,
2,
177,
580,
2,
343,
634,
2,
473,
516,
2,
436,
345,
2,
269,
291,
2,
232,
120,
2,
640,
570,
2,
693,
403,
2,
807,
623,
2,
978,
586,
2,
924,
753,
2,
586,
736,
2,
623,
907,
2,
457,
854,
2
] |
|
299,926
|
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
-2.6664 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 -0.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2982 -0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 0.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 4
3 4 2 0
4 5 2 0
M END
|
CCN=C=N
|
[
229,
986,
2,
279,
718,
2,
536,
628,
2,
585,
360,
2,
635,
92,
2
] |
|
299,927
|
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
-4.0474 0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 1.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 3.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -0.8928 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
2.0232 0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4697 1.4289 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -1.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 0.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -2.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 -2.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 -2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -2.0493 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 3
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
15 18 1 0
13 19 1 0
5 1 1 0
7 2 1 0
17 12 1 0
4 20 1 0
11 21 1 0
11 22 1 0
19 23 1 0
19 24 1 0
3 25 1 0
M CHG 1 11 1
A 25
R5b
M END
|
C1C2CNC1CN2C(=O)C(=[NH2+])C3=C(C=C(C=C3)Br)N
|
[
288,
244,
2,
353,
361,
2,
232,
304,
2,
249,
172,
2,
380,
147,
2,
500,
204,
2,
484,
336,
2,
581,
427,
2,
708,
388,
2,
551,
557,
2,
423,
595,
2,
648,
648,
2,
617,
778,
2,
715,
869,
2,
842,
830,
2,
872,
700,
2,
775,
609,
2,
939,
921,
2,
490,
816,
2,
161,
90,
2,
382,
708,
2,
335,
513,
2,
463,
933,
2,
393,
745,
2,
115,
368,
2
] |
|
299,928
|
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
3.7892 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3762 -1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1946 0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -0.0845 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
1.2717 1.9622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 0.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -1.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
4 8 1 0
7 9 1 0
7 10 1 0
M CHG 1 7 1
M END
|
CC(C)/C(=C/C=[NH2+])/N
|
[
979,
494,
2,
823,
574,
2,
814,
749,
2,
675,
478,
2,
519,
558,
2,
372,
463,
2,
215,
542,
2,
684,
303,
2,
68,
447,
2,
206,
718,
2
] |
|
299,929
|
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-5.5911 -2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 -0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 -2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 0.3345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 2.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 2.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 0.3405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 2.8657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 2.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 0.9080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 0.4387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 -0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 -3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 -2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 2.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1016 0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6016 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
7 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
11 6 1 0
16 12 1 0
22 17 1 0
M END
|
CCOC(=O)N1C(CCC(=N1)C2=NN=NN2C3=CC=CC=C3)C(=O)OC
|
[
972,
674,
2,
878,
593,
2,
761,
634,
2,
667,
553,
2,
690,
431,
2,
550,
593,
2,
527,
715,
2,
409,
756,
2,
315,
675,
2,
339,
553,
2,
456,
512,
2,
245,
472,
2,
124,
501,
2,
59,
394,
2,
140,
300,
2,
255,
348,
2,
361,
284,
2,
470,
344,
2,
576,
279,
2,
573,
155,
2,
465,
96,
2,
358,
160,
2,
621,
796,
2,
597,
918,
2,
738,
756,
2,
832,
837,
2
] |
|
299,930
|
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
-2.1802 -0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6156 -0.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 -1.3854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 -0.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8231 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 1.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3224 1.8825 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.3479 2.9772 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
-0.3277 2.5456 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 3.2385 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.0357 0.8569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -2.0009 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 -2.8462 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.4987 -3.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 -3.2815 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
1 2 3 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 2 0
8 12 1 0
7 13 1 0
6 14 1 0
5 15 1 0
3 16 1 0
16 17 2 0
16 18 1 0
8 4 1 0
M CHG 4 10 1 11 -1 16 1 18 -1
M END
|
C(#N)N(N1C(=C(N(C1(N=[N+]=[N-])Cl)Br)F)I)[N+](=O)[O-]
|
[
224,
572,
2,
68,
497,
2,
379,
648,
2,
522,
551,
2,
685,
609,
2,
791,
473,
2,
694,
330,
2,
528,
378,
2,
356,
390,
2,
259,
247,
2,
162,
104,
2,
498,
208,
2,
753,
167,
2,
964,
479,
2,
733,
776,
2,
392,
820,
2,
249,
917,
2,
547,
896,
2
] |
|
299,931
|
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
2.8936 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 -0.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 -2.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3017 -0.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 2.0155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 -1.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 -2.9855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 -0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -2.5837 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 2.5283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -0.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 1.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 3.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7733 2.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0
3 4 1 0
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14 15 1 0
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16 17 2 0
17 18 1 0
18 19 2 0
16 20 1 0
8 2 1 0
14 10 1 0
18 13 1 0
7 21 1 0
15 22 1 0
20 23 1 0
20 24 1 0
M END
|
CC1=CN(C(=O)NC1=S)N2C=NC3=C2NC(=NC3=S)N
|
[
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827,
2,
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769,
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|
299,934
|
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
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-10.7069 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2791 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8371 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 0.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 -1.8532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -4.3628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -2.1432 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 -2.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7068 -1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2008 -1.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7902 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2096 0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4994 2.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3697 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6605 1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3729 0.4492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 1.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
11 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
18 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
9 32 1 0
32 33 1 0
13 8 1 0
21 15 1 0
31 23 1 0
30 25 1 0
M END
|
CCOC(=O)COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)NC3=NC4=CC=CC=C4S3)OC
|
[
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412,
2,
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460,
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446,
2,
202,
494,
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182,
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2,
266,
479,
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311,
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375,
512,
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458,
435,
2,
503,
483,
2,
484,
546,
2,
420,
561,
2,
567,
469,
2,
612,
517,
2,
677,
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2,
709,
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705,
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664,
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770,
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878,
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854,
434,
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798,
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350,
402,
2,
369,
339,
2
] |
|
299,935
|
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-5.5790 -1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -1.6106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 -2.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 -2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2747 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4191 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5597 2.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1457 3.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
6 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
20 23 1 0
10 5 1 0
16 11 1 0
22 17 1 0
M END
|
COSNC1=C(C=C(C=C1)C2=CC=CC=C2)C3=CC=C(C=C3)O
|
[
100,
630,
2,
197,
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2,
295,
632,
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393,
690,
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688,
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199,
462,
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296,
519,
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103,
291,
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] |
|
299,936
|
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
-0.5038 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 -1.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 -0.3160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 2.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 0.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 3.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 5.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 2.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 0.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -1.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 -3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 -4.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4517 0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 0.6258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 -3.2597 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 1.8912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
5 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
4 15 1 0
4 16 1 0
3 17 1 0
17 18 1 0
18 19 2 0
2 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
24 26 1 0
21 27 1 0
10 2 1 0
8 5 1 0
25 20 1 0
3 28 1 6
M END
|
C[C@]1([C@@H](S(C2(CCC2)C(=N1)NC(=O)O)(O)O)CC=C)C3=C(N=CC(=C3)Br)F
|
[
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749,
2,
532,
614,
2,
661,
663,
2,
768,
576,
2,
746,
439,
2,
883,
453,
2,
897,
316,
2,
760,
302,
2,
617,
390,
2,
510,
477,
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204,
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397,
372,
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590,
781,
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|
299,937
|
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
4.3546 -1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -2.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 -1.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3765 3.5506 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.4827 0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 -0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 1.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 0.0870 0.0000 S 0 0 0 0 0 3 0 0 0 0 0 0
3.0140 2.5638 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
8 11 1 0
11 12 2 0
11 13 1 0
13 14 2 3
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
6 1 1 0
18 14 1 0
7 19 1 0
M CHG 2 10 -1 18 1
A 19
R39
M END
|
C1=CC=NC(=C1)CC(=C[O-])C(=O)N=C2C=CC=[S+]2
|
[
595,
46,
2,
725,
121,
2,
726,
271,
2,
596,
347,
2,
466,
272,
2,
465,
122,
2,
336,
348,
2,
337,
498,
2,
207,
574,
2,
208,
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2,
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736,
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846,
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763,
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616,
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206,
274,
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] |
|
299,938
|
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
2.1905 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 1.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 -2.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 -3.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 0.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -1.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -0.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 0.0020 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-5.3020 0.3291 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 1 0
9 10 1 0
4 11 1 0
11 12 1 0
12 13 2 0
13 14 2 0
M CHG 2 13 1 14 -1
M END
|
CCOC(COC)(OCC)ON=[N+]=[N-]
|
[
868,
986,
2,
725,
902,
2,
727,
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2,
442,
567,
2,
297,
649,
2,
154,
564,
2,
500,
794,
2,
334,
793,
2,
250,
935,
2,
669,
509,
2,
587,
364,
2,
672,
221,
2,
756,
79,
2
] |
|
299,940
|
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
-1.5457 1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -1.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2969 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -0.4351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 -0.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8762 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
2 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
M END
|
CC(C)(CO)C(=O)NOC
|
[
253,
692,
2,
448,
664,
2,
643,
635,
2,
477,
859,
2,
659,
932,
2,
420,
469,
2,
237,
396,
2,
574,
347,
2,
546,
152,
2,
700,
30,
2
] |
|
299,941
|
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
-4.9961 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2501 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 -1.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -1.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 -3.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 -1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 16 1 0
16 17 2 0
16 18 1 0
6 1 1 0
15 7 1 0
15 10 1 0
M END
|
C1=CC=C(C=C1)C2=NN(C3=CC=CC=C32)C(=O)O
|
[
390,
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2,
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687,
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2,
372,
428,
2,
703,
221,
2,
848,
265,
2,
669,
74,
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] |
|
299,942
|
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
-2.5726 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8096 3.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 0.6683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 -1.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -2.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 1.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 0.3396 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.9653 -0.5687 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
5 10 1 0
10 11 2 0
11 12 2 0
8 1 1 0
M CHG 2 11 1 12 -1
M END
|
C1CC(=O)N(C(=O)C1N)N=[N+]=[N-]
|
[
65,
623,
2,
17,
426,
2,
164,
286,
2,
116,
89,
2,
359,
343,
2,
407,
540,
2,
601,
596,
2,
260,
680,
2,
308,
877,
2,
505,
202,
2,
700,
259,
2,
895,
316,
2
] |
|
299,943
|
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
2.6609 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 0.3621 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
0.8118 1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 -0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -1.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 0.5716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 1.5851 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
7 9 1 0
4 10 1 0
6 1 1 0
M CHG 2 4 1 10 -1
M END
|
C1CC[N+](CC1)(C(=O)N)[O-]
|
[
245,
984,
2,
114,
752,
2,
250,
523,
2,
516,
526,
2,
647,
758,
2,
511,
987,
2,
473,
263,
2,
223,
169,
2,
678,
94,
2,
767,
437,
2
] |
|
299,944
|
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-3.8934 -2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8580 -1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 -0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9061 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 1.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5236 1.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 0.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2412 2.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 -1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 2.4243 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 12 1 0
17 15 1 0
13 19 1 0
A 19
ClO2S
M END
|
CC(C)(C)OC(=O)NOC(=O)C1CCC2CC2C1
|
[
475,
177,
2,
602,
173,
2,
729,
169,
2,
598,
46,
2,
606,
300,
2,
718,
360,
2,
826,
293,
2,
722,
487,
2,
614,
554,
2,
618,
681,
2,
730,
741,
2,
510,
748,
2,
514,
875,
2,
406,
942,
2,
294,
882,
2,
182,
822,
2,
290,
755,
2,
398,
688,
2,
626,
935,
2
] |
|
299,945
|
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
-2.7112 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 1.2783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 0.6680 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
3.6162 0.0577 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.5515 -0.4847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 -1.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
7 8 2 0
3 9 1 0
9 10 1 0
M CHG 2 7 1 8 -1
M END
|
CCC(CC)(N=[N+]=[N-])SC
|
[
639,
991,
2,
470,
828,
2,
527,
600,
2,
584,
372,
2,
810,
307,
2,
299,
543,
2,
234,
317,
2,
170,
92,
2,
755,
657,
2,
918,
488,
2
] |
|
299,946
|
RDKit 2D
27 26 0 0 0 0 0 0 0 0999 V2000
6.0511 -3.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -2.7341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 -4.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5664 -1.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 -1.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -2.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -2.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0452 2.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 4.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 6.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2423 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5172 0.5895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7921 1.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3075 -0.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 1.8645 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
-5.6110 -2.4090 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 1 4
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
13 17 1 0
17 18 1 0
18 19 1 0
9 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 2 0
23 26 1 0
21 27 1 0
M CHG 1 26 -1
A 27
(EtO)3Si
M END
|
CS(=O)(=O)NCCCN(CCCN(CCO)CCO)CCCS(=O)(=O)[O-]
|
[
105,
342,
2,
196,
362,
2,
217,
271,
2,
176,
454,
2,
288,
383,
2,
352,
314,
2,
444,
335,
2,
508,
266,
2,
599,
287,
2,
627,
377,
2,
563,
446,
2,
591,
536,
2,
527,
605,
2,
555,
694,
2,
491,
763,
2,
519,
853,
2,
436,
584,
2,
372,
653,
2,
280,
632,
2,
663,
218,
2,
755,
239,
2,
783,
328,
2,
875,
349,
2,
966,
370,
2,
895,
258,
2,
854,
441,
2,
819,
170,
2
] |
|
299,947
|
RDKit 2D
21 21 0 0 0 0 0 0 0 0999 V2000
0.9458 -0.7407 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 0.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 -2.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 2.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 2.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 -0.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 -2.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 3.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8538 -1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
1 8 1 0
1 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
10 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
7 2 1 0
8 19 1 0
14 20 1 0
18 21 1 0
M END
|
B(C1=CC=NC=C1)(O)OC(C)(C(=O)O)C(C)(C)O
|
[
359,
572,
2,
359,
700,
2,
248,
765,
2,
248,
893,
2,
359,
958,
2,
471,
893,
2,
470,
764,
2,
247,
507,
2,
470,
507,
2,
470,
378,
2,
341,
379,
2,
598,
378,
2,
675,
275,
2,
663,
489,
2,
469,
250,
2,
341,
250,
2,
597,
234,
2,
469,
121,
2,
247,
392,
2,
779,
489,
2,
369,
63,
2
] |
|
299,948
|
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-0.2452 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 2.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -0.1825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1802 -1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9802 0.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 0.3606 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.8344 -0.1013 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
3.0548 -0.6815 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 2 0
7 3 1 0
13 14 1 0
4 13 1 0
M CHG 2 11 1 12 -1
A 13
Trt
M END
|
C=CC1(CCCC1)S(=O)N=[N+]=[N-]
|
[
247,
679,
2,
415,
744,
2,
556,
630,
2,
654,
782,
2,
829,
735,
2,
839,
555,
2,
670,
490,
2,
428,
502,
2,
254,
549,
2,
475,
328,
2,
348,
200,
2,
220,
72,
2,
589,
950,
2,
411,
978,
2
] |
|
299,949
|
RDKit 2D
40 43 0 0 0 0 0 0 0 0999 V2000
2.0342 -0.0242 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -1.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 -2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 -2.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 -1.8852 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.4570 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9340 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4287 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2851 0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6468 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1521 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2957 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -4.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 1.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 2.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9492 4.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 5.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5981 5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 3.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 6.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5289 0.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 -1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0981 -3.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 -2.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 -4.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5183 0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 4.9018 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
4 19 1 0
1 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
24 28 1 0
22 29 1 0
1 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
34 38 1 0
32 39 1 0
8 3 1 0
18 13 1 0
26 21 1 0
36 31 1 0
27 40 1 0
M CHG 1 9 1
A 40
OPiv
M END
|
B(OC1=C(C=C(C=C1)[N+](C)(C)CC2=CC=CC=C2)C)(OC3=C(C=C(C=C3C)C)C)OC4=C(C=C(C=C4C)C)C
|
[
408,
475,
2,
414,
396,
2,
485,
362,
2,
491,
283,
2,
562,
248,
2,
628,
293,
2,
622,
372,
2,
550,
406,
2,
699,
258,
2,
664,
187,
2,
733,
330,
2,
770,
224,
2,
836,
268,
2,
907,
234,
2,
973,
278,
2,
967,
357,
2,
895,
392,
2,
830,
347,
2,
425,
238,
2,
473,
520,
2,
468,
599,
2,
396,
633,
2,
390,
712,
2,
456,
757,
2,
527,
722,
2,
533,
643,
2,
604,
609,
2,
450,
836,
2,
331,
589,
2,
336,
510,
2,
271,
465,
2,
200,
500,
2,
134,
455,
2,
140,
376,
2,
211,
342,
2,
277,
386,
2,
348,
352,
2,
74,
332,
2,
194,
579,
2,
670,
653,
2
] |
|
299,950
|
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-4.6047 -0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1184 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 0.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -1.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -1.7557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 0.6426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 -2.1338 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4956 2.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 0.4147 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
-7.0092 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
11 14 1 0
10 15 1 0
4 16 1 0
7 2 1 0
13 8 1 0
17 18 1 0
1 17 1 0
A 17
C3H6O
M END
|
CC1=NC(=C(N=N1)C2=CC(=C(C=C2)Cl)Cl)N
|
[
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338,
2,
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390,
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299,951
|
RDKit 2D
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7.7019 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1755 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3025 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.5521 -1.0239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.9091 -1.4233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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27 30 1 0
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31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
10 5 1 0
17 12 1 0
25 19 1 0
29 24 1 0
37 31 1 0
M END
|
CCCCN1CCN(CC1)CC2=CC=C(C=C2)CN3C(=O)COC4=C3C=C(C=C4)/C=C/5\C(=O)NC(=S)S5
|
[
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|
299,952
|
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
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1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
2 9 1 0
M END
|
CC(C(=O)OCOC)S
|
[
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|
299,954
|
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
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-0.1086 -2.3099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 0.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 0.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
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11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
20 23 1 0
23 24 1 0
10 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
28 31 1 0
31 32 1 0
13 7 1 0
22 17 1 0
30 25 1 0
M END
|
CCNC(=O)CC1C(=O)N(C(=S)N1NC(=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
|
[
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|
299,955
|
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
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1.9131 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6975 -3.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3431 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 2 0
28 30 2 0
9 31 1 0
31 32 2 0
31 33 1 0
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1 34 1 0
A 34
OCF3
M END
|
CC1=CC=CC=C1C2=C(C=CC(=C2)C(C3=CC=CC=C3CC4=CC=CC=C4)P(=O)=O)C(=O)O
|
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|
299,956
|
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
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4.2277 0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 1.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 0
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4 13 1 0
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6 2 1 0
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A 15
H3COCO
M END
|
CC1CN(N(C1)C2=CC=CC=C2)C=O
|
[
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|
299,957
|
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.8441 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 0.2113 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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2 4 2 0
2 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
8 12 1 0
11 7 1 0
M END
|
CS(=O)(=O)C(=O)C1=C(N=CN1)N
|
[
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361,
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623,
2,
246,
722,
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398,
159,
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|
299,959
|
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
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0.5347 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9086 -0.7286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3897 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9243 0.9107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 -1.6545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 -0.6609 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
-6.6730 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8 10 1 0
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11 12 1 0
12 13 2 0
12 14 1 0
6 2 1 0
15 16 1 0
1 15 1 0
A 15
NBs
M END
|
CC1=NN(C=C1)CC(=O)NNC(=S)N
|
[
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161,
684,
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97,
519,
2,
909,
415,
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964,
330,
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|
299,961
|
RDKit 2D
41 44 0 0 0 0 0 0 0 0999 V2000
-4.3432 3.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0052 4.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0096 4.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5612 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 -0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 -1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9266 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0944 0.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4936 -0.4790 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
10.6613 0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1581 -2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5573 -2.9025 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
8.7887 -4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2233 -0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 -1.3812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -1.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7135 0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 2.4988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7718 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5450 -2.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9930 -1.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 -3.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 -4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 -5.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2812 -3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2858 -5.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
18 22 1 0
22 23 1 0
23 24 1 0
10 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
29 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
38 41 1 0
26 8 1 0
14 9 1 0
31 27 1 0
34 30 1 0
M END
|
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)C(C)(C)C(O[SiH2]C)O[SiH2]C)C=C1C3=NN(C4=C3SC=C4)C(=O)OC(C)(C)C
|
[
107,
468,
2,
139,
390,
2,
171,
311,
2,
60,
358,
2,
217,
422,
2,
284,
370,
2,
273,
286,
2,
363,
402,
2,
435,
357,
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499,
412,
2,
579,
383,
2,
594,
299,
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529,
245,
2,
450,
274,
2,
674,
271,
2,
645,
191,
2,
703,
350,
2,
753,
242,
2,
768,
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848,
130,
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863,
46,
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818,
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898,
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349,
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341,
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335,
892,
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419,
899,
2,
250,
886,
2,
329,
977,
2
] |
|
299,962
|
RDKit 2D
19 18 0 0 0 0 0 0 0 0999 V2000
0.8184 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 -0.9925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 -1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3973 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 0.7674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 2.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 2.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -2.2104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 -3.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -1.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9020 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3392 1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 2.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 3.5187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
4 10 1 0
2 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
M END
|
CN(/C=C(\C(=O)NC=O)/F)C(=O)CNC(=O)OCF
|
[
556,
493,
2,
543,
603,
2,
631,
669,
2,
732,
626,
2,
745,
516,
2,
657,
450,
2,
847,
474,
2,
860,
364,
2,
962,
321,
2,
820,
692,
2,
441,
646,
2,
428,
755,
2,
353,
580,
2,
252,
623,
2,
164,
556,
2,
62,
600,
2,
177,
447,
2,
89,
381,
2,
103,
272,
2
] |
|
299,965
|
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
0.6925 -3.4862 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 -2.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2008 2.8698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 2.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3102 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4658 -0.4557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 -0.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 -0.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
10 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
9 3 1 0
13 7 1 0
19 14 1 0
17 20 1 0
M END
|
B(=C)C1CCCC2=C(C1)C(=NC=N2)C3=CCNCC3
|
[
420,
230,
2,
523,
121,
2,
317,
339,
2,
174,
293,
2,
50,
376,
2,
37,
526,
2,
146,
629,
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295,
608,
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371,
479,
2,
387,
726,
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331,
865,
2,
182,
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2,
90,
768,
2,
535,
705,
2,
628,
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2,
776,
802,
2,
832,
663,
2,
740,
545,
2,
592,
566,
2,
951,
646,
2
] |
|
299,966
|
RDKit 2D
47 49 0 0 0 0 0 0 0 0999 V2000
4.6401 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 3.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 1.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 5.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 6.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 6.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3041 2.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 -1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 -3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 -4.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -3.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8600 2.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 -0.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1469 0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2903 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7028 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8463 -1.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5772 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1647 -3.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0213 -2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8127 2.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2252 1.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 0.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0324 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3014 -4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 -5.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 -4.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 0.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 4.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6833 -1.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
14 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
22 33 1 0
2 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
21 16 1 0
32 27 1 0
44 39 1 0
2 45 1 6
6 46 1 1
22 47 1 6
M END
|
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC1=CC=CC=C1)[C@@H](C(=O)NCC2=CC=CC=C2)O)NC(=O)OCC3=CC=CC=C3
|
[
831,
547,
2,
782,
489,
2,
733,
431,
2,
758,
360,
2,
658,
445,
2,
609,
387,
2,
667,
338,
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654,
263,
2,
711,
214,
2,
582,
238,
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436,
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480,
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660,
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|
299,969
|
RDKit 2D
21 20 0 0 0 0 0 0 0 0999 V2000
-9.7313 2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3047 2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9929 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5664 0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2546 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8280 -1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 -3.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9107 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3373 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7639 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0757 -1.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8786 1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3052 0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 1.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 -0.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
15 20 1 0
15 21 1 1
M END
|
CCCCCC(C)CCCCCCC[C@@H](C(=O)OC)O
|
[
48,
372,
2,
118,
395,
2,
133,
466,
2,
203,
489,
2,
218,
561,
2,
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584,
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303,
655,
2,
342,
534,
2,
412,
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2,
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2,
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909,
452,
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408,
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762,
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] |
|
299,971
|
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
3.7977 0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 0.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0075 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 -1.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -1.7051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 10 1 0
9 4 1 0
M END
|
COC(C1=CN=CC=C1)N
|
[
34,
208,
2,
179,
392,
2,
411,
358,
2,
556,
541,
2,
788,
507,
2,
933,
691,
2,
847,
909,
2,
615,
943,
2,
470,
759,
2,
497,
140,
2
] |
|
299,972
|
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
1.0560 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6069 0.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 1.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 3.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 1.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 -1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 -1.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 0.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -1.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
4 10 1 0
10 11 2 0
10 12 1 0
3 13 1 0
13 14 1 0
6 1 1 0
3 15 1 6
6 16 1 1
M END
|
C1C[C@H](N(C[C@@H]1C(=O)O)C(=O)O)CO
|
[
625,
789,
2,
468,
800,
2,
380,
668,
2,
450,
527,
2,
608,
517,
2,
695,
648,
2,
809,
539,
2,
960,
584,
2,
772,
386,
2,
363,
396,
2,
432,
254,
2,
205,
406,
2,
266,
777,
2,
115,
732,
2,
253,
575,
2,
822,
741,
2
] |
|
299,973
|
RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
-1.1964 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 -1.6231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 -3.2043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4863 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 2.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 2.0196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 3.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 -1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 -2.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 -0.8413 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.5094 -2.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1708 0.5444 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
0.1344 -1.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 3
5 6 1 0
2 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
1 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
13 15 1 0
2 16 1 0
M CHG 2 13 1 15 -1
M END
|
C(C(CN=CN)C(=O)N=O)C(=O)[N+](=O)[O-]
|
[
538,
715,
2,
409,
623,
2,
280,
531,
2,
295,
373,
2,
166,
280,
2,
181,
122,
2,
317,
752,
2,
383,
896,
2,
159,
737,
2,
67,
866,
2,
683,
649,
2,
698,
491,
2,
812,
741,
2,
956,
675,
2,
797,
899,
2,
483,
519,
2
] |
|
299,974
|
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.5024 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 -1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5790 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 0.9873 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 -0.9479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 1.8563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 1.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
6 15 1 0
10 1 1 0
8 3 1 0
M END
|
C1=CC2=NC=C(N=C2C=C1C(F)(F)F)N
|
[
207,
452,
2,
277,
311,
2,
434,
300,
2,
503,
159,
2,
661,
148,
2,
748,
279,
2,
679,
421,
2,
522,
431,
2,
452,
572,
2,
295,
583,
2,
225,
724,
2,
156,
866,
2,
84,
655,
2,
367,
794,
2,
905,
269,
2
] |
|
299,976
|
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
-4.0672 0.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 -0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 -2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 -0.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 -0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7913 0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1287 -0.3180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8152 2.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 2.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
5 13 1 0
13 14 2 0
13 15 1 0
M END
|
CC(C)(C)N(CCCCCCF)C(=O)O
|
[
306,
853,
2,
436,
851,
2,
565,
848,
2,
438,
980,
2,
433,
722,
2,
544,
655,
2,
541,
526,
2,
652,
459,
2,
649,
330,
2,
760,
263,
2,
758,
134,
2,
868,
67,
2,
320,
659,
2,
318,
530,
2,
209,
726,
2
] |
|
299,977
|
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
4.6943 -0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4117 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -0.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 1.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8032 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -1.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 -2.8143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3027 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 2.3802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 1.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0075 -1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 2.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
10 14 1 0
8 15 1 0
6 1 1 0
12 7 1 0
14 16 1 0
14 17 1 0
15 18 1 0
15 19 1 0
M END
|
C1=CC=C(C=C1)N2C(=NC(=NC2=S)N)N
|
[
123,
951,
2,
71,
796,
2,
179,
673,
2,
340,
706,
2,
392,
861,
2,
283,
984,
2,
448,
583,
2,
609,
616,
2,
717,
493,
2,
665,
338,
2,
505,
305,
2,
396,
428,
2,
236,
396,
2,
773,
215,
2,
661,
771,
2,
918,
245,
2,
727,
76,
2,
805,
800,
2,
563,
881,
2
] |
|
299,978
|
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-5.2219 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -2.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 0.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 2.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 -0.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 -0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 -1.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 3.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1752 -2.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6949 -0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
9 15 1 0
6 1 1 0
11 7 1 0
14 16 1 0
14 17 1 0
M END
|
C1=CC=C(C=C1)N2C=C(C(=N2)CCN)Cl
|
[
50,
769,
2,
36,
641,
2,
140,
564,
2,
258,
615,
2,
273,
744,
2,
169,
821,
2,
362,
539,
2,
361,
410,
2,
483,
369,
2,
560,
473,
2,
485,
578,
2,
689,
472,
2,
755,
583,
2,
884,
582,
2,
522,
246,
2,
949,
693,
2,
948,
470,
2
] |
|
299,981
|
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
-5.3999 -0.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 0.4341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6728 -1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 0.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 -0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 -1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 2.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 2.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 0.6818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
4 7 1 0
7 8 2 0
7 9 2 0
7 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
15 19 1 0
6 1 1 0
18 10 1 0
16 11 1 0
M END
|
C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC(=C3C=N2)N
|
[
1005,
454,
2,
972,
569,
2,
856,
597,
2,
774,
511,
2,
808,
397,
2,
923,
369,
2,
659,
539,
2,
631,
423,
2,
687,
654,
2,
543,
567,
2,
453,
490,
2,
449,
371,
2,
345,
315,
2,
243,
377,
2,
247,
496,
2,
351,
552,
2,
380,
668,
2,
498,
677,
2,
146,
558,
2
] |
|
299,982
|
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-3.4137 0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 -0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3987 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8350 0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 2.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 2.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -1.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -2.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -0.6920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 4.0912 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 -0.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
6 15 1 0
10 4 1 0
14 9 1 0
14 16 1 0
M END
|
CC(C)C1=CN(C(=O)C2=C1OCCN2)I
|
[
54,
348,
2,
178,
502,
2,
107,
686,
2,
373,
471,
2,
444,
286,
2,
639,
255,
2,
764,
409,
2,
959,
378,
2,
693,
593,
2,
498,
624,
2,
427,
809,
2,
551,
963,
2,
747,
932,
2,
817,
747,
2,
710,
71,
2,
915,
732,
2
] |
|
299,983
|
RDKit 2D
23 23 0 0 0 0 0 0 0 0999 V2000
-8.4210 2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0825 2.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9995 0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6610 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5780 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 -2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 -1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9487 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7984 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 -1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3095 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5651 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9036 0.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 -0.7008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2551 -0.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5936 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 4
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
18 21 1 0
3 22 1 0
22 23 1 0
16 11 1 0
M END
|
CNC(=C/C=C\CCCOC1=CN=C(C=C1)CC(C=O)N)NC
|
[
104,
394,
2,
167,
426,
2,
171,
498,
2,
234,
530,
2,
238,
601,
2,
302,
633,
2,
362,
594,
2,
425,
626,
2,
484,
587,
2,
548,
619,
2,
607,
580,
2,
603,
509,
2,
663,
470,
2,
726,
502,
2,
730,
573,
2,
671,
612,
2,
786,
464,
2,
849,
496,
2,
909,
457,
2,
972,
489,
2,
853,
566,
2,
112,
536,
2,
48,
504,
2
] |
|
299,984
|
RDKit 2D
20 19 0 0 0 0 0 0 0 0999 V2000
3.8319 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 -1.4264 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -0.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -2.0864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -3.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 1.0833 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.6043 1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5226 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 -2.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -2.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5190 2.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 1.2135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 1.2598 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
6 16 1 0
16 17 1 0
2 18 1 0
18 19 1 0
13 20 1 0
M CHG 1 12 1
A 20
AcS
M END
|
CC(C)(CCP(=O)(N(C)CC[N+](C)(C)C)OC)NCl
|
[
422,
187,
2,
333,
265,
2,
243,
343,
2,
411,
354,
2,
528,
331,
2,
606,
421,
2,
516,
499,
2,
684,
511,
2,
801,
488,
2,
645,
623,
2,
529,
646,
2,
490,
758,
2,
452,
871,
2,
378,
720,
2,
603,
797,
2,
695,
343,
2,
672,
226,
2,
255,
175,
2,
293,
63,
2,
530,
961,
2
] |
|
299,985
|
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.9967 2.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2603 0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 0.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 -1.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -0.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 -0.4523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 -1.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 1.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
9 12 1 0
M END
|
CC(CCOC)N(C)P(=O)(O)O
|
[
825,
684,
2,
705,
573,
2,
742,
414,
2,
623,
302,
2,
660,
143,
2,
541,
32,
2,
549,
620,
2,
430,
509,
2,
512,
779,
2,
476,
938,
2,
353,
743,
2,
671,
816,
2
] |
|
299,986
|
RDKit 2D
21 20 0 0 0 0 0 0 0 0999 V2000
8.3510 3.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4768 1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0591 0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 -1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -1.8595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 -3.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 -0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -2.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7576 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2141 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2529 1.0345 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.3350 -0.0043 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.2917 2.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1708 2.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
7 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
18 21 1 0
M END
|
CCCCCOP(=O)(CC)OCCCCCCP(=S)(C)O
|
[
723,
978,
2,
640,
962,
2,
613,
881,
2,
530,
865,
2,
503,
785,
2,
420,
769,
2,
393,
689,
2,
313,
716,
2,
473,
661,
2,
489,
578,
2,
365,
609,
2,
421,
545,
2,
394,
465,
2,
450,
401,
2,
422,
321,
2,
478,
258,
2,
451,
178,
2,
506,
114,
2,
443,
58,
2,
562,
50,
2,
570,
170,
2
] |
|
299,987
|
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
-3.7025 3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2404 1.5430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 0.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 -0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1178 1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 3.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 2.2290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 -2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 -2.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 -1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5946 -2.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -4.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 -4.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 -2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 -1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -5.4505 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 4.7886 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 5.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 3
12 13 1 0
11 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
7 20 1 0
5 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
24 27 1 0
6 2 1 0
19 14 1 0
26 21 1 0
7 28 1 0
29 30 1 0
13 29 1 0
A 29
COO
M END
|
CC1=NOC(=C1C(C(=N)OC(=NC)C2=CC=CC=C2)O)C3=CC=C(C=C3)Br
|
[
139,
294,
2,
143,
409,
2,
52,
479,
2,
91,
586,
2,
205,
583,
2,
237,
473,
2,
345,
434,
2,
452,
395,
2,
472,
283,
2,
540,
469,
2,
647,
430,
2,
667,
317,
2,
580,
244,
2,
734,
504,
2,
714,
616,
2,
802,
690,
2,
909,
651,
2,
929,
538,
2,
842,
465,
2,
384,
541,
2,
276,
673,
2,
233,
779,
2,
303,
869,
2,
416,
853,
2,
459,
747,
2,
389,
657,
2,
486,
943,
2,
310,
337,
2,
600,
131,
2,
512,
58,
2
] |
|
299,989
|
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
-2.2473 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8926 0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 1.3497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7431 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -2.2851 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 1.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 2.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 0.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 0.4373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0565 -1.6189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -1.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 -2.5358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 4 0
2 3 4 0
3 4 4 0
4 5 4 0
5 6 1 0
2 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
5 1 4 0
9 14 1 0
10 15 1 0
13 16 1 0
M END
|
C1=C(SC=C1Br)C(=O)NNC(=S)S
|
[
515,
302,
2,
640,
365,
2,
739,
265,
2,
675,
141,
2,
536,
164,
2,
436,
65,
2,
663,
503,
2,
794,
553,
2,
555,
592,
2,
577,
730,
2,
469,
819,
2,
492,
958,
2,
338,
770,
2,
423,
543,
2,
708,
780,
2,
229,
859,
2
] |
|
299,990
|
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
-4.8080 -3.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8797 -2.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9514 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9292 -3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -1.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2336 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6865 0.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 1.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5876 2.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 3.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 3.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7313 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 0.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 4.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 5.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 3.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -2.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 -4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 -4.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -2.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0355 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4085 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4802 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 -2.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
18 22 1 0
16 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
24 34 1 0
13 8 1 0
19 14 1 0
28 23 1 0
33 31 1 0
M END
|
CC(C)(C)OC(=O)N1CCCC(C1)C2=CC(=NC(=C2CN)N)C3=C(C=CC=C3OCC4CC4)O
|
[
725,
830,
2,
663,
891,
2,
601,
952,
2,
724,
953,
2,
602,
829,
2,
518,
851,
2,
495,
935,
2,
457,
789,
2,
373,
811,
2,
312,
750,
2,
335,
666,
2,
419,
644,
2,
480,
706,
2,
442,
560,
2,
526,
538,
2,
549,
455,
2,
488,
393,
2,
404,
415,
2,
381,
498,
2,
297,
520,
2,
236,
458,
2,
343,
353,
2,
633,
433,
2,
694,
495,
2,
778,
473,
2,
801,
389,
2,
740,
327,
2,
656,
349,
2,
595,
287,
2,
618,
203,
2,
557,
141,
2,
474,
118,
2,
535,
58,
2,
671,
578,
2
] |
|
299,991
|
RDKit 2D
10 11 0 0 0 0 0 0 0 0999 V2000
1.0071 -0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 -1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 -0.8494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 0.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 -0.0900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
6 1 1 0
9 3 1 0
M END
|
C1CN2CCC1N(CC2)I
|
[
646,
448,
2,
795,
689,
2,
660,
938,
2,
377,
946,
2,
228,
705,
2,
363,
456,
2,
495,
551,
2,
639,
646,
2,
657,
780,
2,
665,
83,
2
] |
|
299,994
|
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
-6.1645 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 -0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 -1.3907 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 0.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -1.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 -0.0679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 -0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 2.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -2.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
15 18 1 0
5 1 1 0
13 9 1 0
17 12 1 0
M END
|
C1CSC(=N1)N/N=C/C2=CNC3=C2C=C(C=C3)O
|
[
85,
456,
2,
48,
561,
2,
137,
629,
2,
228,
566,
2,
197,
458,
2,
334,
603,
2,
418,
530,
2,
524,
568,
2,
608,
495,
2,
600,
384,
2,
703,
341,
2,
775,
426,
2,
717,
521,
2,
770,
619,
2,
882,
622,
2,
940,
527,
2,
887,
429,
2,
935,
720,
2
] |
|
299,996
|
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
-1.2993 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9366 -0.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 -1.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4288 -0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4621 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -1.8867 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -3.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 2.1811 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
1 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
6 12 1 0
12 13 1 0
13 14 2 0
8 15 1 0
A 15
nPrO
M END
|
C(CC(=O)O)C(CCC(=O)O)OP=O
|
[
647,
588,
2,
721,
474,
2,
856,
482,
2,
931,
369,
2,
917,
603,
2,
511,
580,
2,
437,
693,
2,
302,
685,
2,
241,
564,
2,
315,
451,
2,
106,
556,
2,
451,
459,
2,
525,
346,
2,
464,
224,
2,
227,
798,
2
] |
|
299,998
|
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
2.7844 -1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -0.5688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 1.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 -1.2844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -1.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 0.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
7 13 1 0
6 2 1 0
11 5 1 0
M END
|
CN1C=NC2=C1N(C(=O)NC2=O)N
|
[
971,
332,
2,
768,
278,
2,
692,
81,
2,
481,
93,
2,
427,
297,
2,
604,
411,
2,
594,
621,
2,
406,
717,
2,
396,
928,
2,
229,
603,
2,
240,
393,
2,
63,
278,
2,
771,
736,
2
] |
|
299,999
|
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-4.9555 2.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0711 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 -0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9675 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9702 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 2.3180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 0.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0101 2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3160 -0.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0163 -0.9179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 -2.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9729 -2.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2133 -1.4938 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
10 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 2 0
9 21 1 0
5 1 1 0
12 7 1 0
19 14 1 0
3 22 1 0
A 22
CH2CH2CH2NH2
M END
|
C1CCC(C1)CC2=CC(=C(C(=C2)F)N3CC(=O)NS3=O)O
|
[
769,
159,
2,
697,
76,
2,
596,
118,
2,
606,
228,
2,
713,
253,
2,
523,
300,
2,
544,
407,
2,
461,
479,
2,
482,
587,
2,
585,
623,
2,
668,
551,
2,
647,
443,
2,
772,
587,
2,
606,
730,
2,
706,
777,
2,
692,
886,
2,
772,
960,
2,
585,
906,
2,
531,
810,
2,
423,
797,
2,
399,
659,
2,
502,
62,
2
] |
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