h5_key stringlengths 9 14 | num_atoms int64 3 110 | spice_name stringlengths 1 33 | smiles stringlengths 1 137 | mapped_smiles stringlengths 15 800 |
|---|---|---|---|---|
train_1000 | 45 | 135344884 | COC(=O)[C@]1(SSCCCCS(C)(=O)=O)CCCN1C(C)=O | [H:39][C:18]1([C@:21]([N:10]([C:14]([C:16]1([H:35])[H:36])([H:31])[H:32])[C:8](=[O:1])[C:12]([H:26])([H:27])[H:28])([C:9](=[O:2])[O:5][C:11]([H:23])([H:24])[H:25])[S:7][S:6][C:13]([H:29])([H:30])[C:15]([H:33])([H:34])[C:17]([H:37])([H:38])[C:20]([H:44])([H:45])[S:22](=[O:3])(=[O:4])[C:19]([H:41])([H:42])[H:43])[H:40] |
train_10002670 | 59 | 2JI VAL | CCc1ccc2[nH]c(C)c(CC(=O)O)c2c1.CNC(=O)[C@H](NC(C)=O)C(C)C | [O:1]=[C:3]([N:6]([C@@:12]([C:4](=[O:2])[N:5]([C:8]([H:18])([H:19])[H:20])[H:13])([C:11]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[H:26])[H:27])[H:28])[H:14])[C:7]([H:15])([H:16])[H:17].[O:29]=[C:31]([O:30][H:45])[C:42]([c:33]1[c:32]([C:41]([H:50])([H:51])[H:52])[n:40]([H:49])[c:38]2[c:34]([H:46])[c:35]([H:47... |
train_1000770 | 29 | 135187061 | C=CCN1CCN(C(=S)S)C(C)C1 | [H:15][C:4](=[C:5]([H:17])[C:8]([H:18])([H:19])[N:6]1[C:10]([C:11]([N:7]([C:13]([C:12]1([H:27])[H:28])([H:29])[C:9]([H:20])([H:21])[H:22])[C:3](=[S:1])[S:2][H:14])([H:25])[H:26])([H:23])[H:24])[H:16] |
train_10007730 | 43 | 103920860 | C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21 | [H:29][c:10]1[c:13]([c:18]([c:21]2[c:20]([c:15]1[H:34])[N:22]([C:24]([C:23]2([H:35])[H:36])([H:37])[H:38])[C:9](=[O:3])[C@:27]([C:25]([H:39])([H:40])[H:41])([C:26]([H:42])([H:43])[O:7][c:19]3[c:14]([c:11]([c:17]([c:12]([c:16]3[Br:4])[H:31])[C:5]#[N:1])[H:30])[H:33])[O:8][H:28])[C:6]#[N:2])[H:32] |
train_10007790 | 43 | 103920860 | C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21 | [H:29][c:10]1[c:13]([c:18]([c:21]2[c:20]([c:15]1[H:34])[N:22]([C:24]([C:23]2([H:35])[H:36])([H:37])[H:38])[C:9](=[O:3])[C@:27]([C:25]([H:39])([H:40])[H:41])([C:26]([H:42])([H:43])[O:7][c:19]3[c:14]([c:11]([c:17]([c:12]([c:16]3[Br:4])[H:31])[C:5]#[N:1])[H:30])[H:33])[O:8][H:28])[C:6]#[N:2])[H:32] |
train_10007800 | 43 | 103920860 | C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21 | [H:29][c:10]1[c:13]([c:18]([c:21]2[c:20]([c:15]1[H:34])[N:22]([C:24]([C:23]2([H:35])[H:36])([H:37])[H:38])[C:9](=[O:3])[C@:27]([C:25]([H:39])([H:40])[H:41])([C:26]([H:42])([H:43])[O:7][c:19]3[c:14]([c:11]([c:17]([c:12]([c:16]3[Br:4])[H:31])[C:5]#[N:1])[H:30])[H:33])[O:8][H:28])[C:6]#[N:2])[H:32] |
train_10007810 | 43 | 103920860 | C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21 | [H:29][c:10]1[c:13]([c:18]([c:21]2[c:20]([c:15]1[H:34])[N:22]([C:24]([C:23]2([H:35])[H:36])([H:37])[H:38])[C:9](=[O:3])[C@:27]([C:25]([H:39])([H:40])[H:41])([C:26]([H:42])([H:43])[O:7][c:19]3[c:14]([c:11]([c:17]([c:12]([c:16]3[Br:4])[H:31])[C:5]#[N:1])[H:30])[H:33])[O:8][H:28])[C:6]#[N:2])[H:32] |
train_1000790 | 29 | 135187061 | C=CCN1CCN(C(=S)S)C(C)C1 | [H:15][C:4](=[C:5]([H:17])[C:8]([H:18])([H:19])[N:6]1[C:10]([C:11]([N:7]([C:13]([C:12]1([H:27])[H:28])([H:29])[C:9]([H:20])([H:21])[H:22])[C:3](=[S:1])[S:2][H:14])([H:25])[H:26])([H:23])[H:24])[H:16] |
train_1000810 | 29 | 135187061 | C=CCN1CCN(C(=S)S)C(C)C1 | [H:15][C:4](=[C:5]([H:17])[C:8]([H:18])([H:19])[N:6]1[C:10]([C:11]([N:7]([C:13]([C:12]1([H:27])[H:28])([H:29])[C:9]([H:20])([H:21])[H:22])[C:3](=[S:1])[S:2][H:14])([H:25])[H:26])([H:23])[H:24])[H:16] |
train_1000830 | 29 | 135187061 | C=CCN1CCN(C(=S)S)C(C)C1 | [H:15][C:4](=[C:5]([H:17])[C:8]([H:18])([H:19])[N:6]1[C:10]([C:11]([N:7]([C:13]([C:12]1([H:27])[H:28])([H:29])[C:9]([H:20])([H:21])[H:22])[C:3](=[S:1])[S:2][H:14])([H:25])[H:26])([H:23])[H:24])[H:16] |
train_1000840 | 29 | 135187061 | C=CCN1CCN(C(=S)S)C(C)C1 | [H:15][C:4](=[C:5]([H:17])[C:8]([H:18])([H:19])[N:6]1[C:10]([C:11]([N:7]([C:13]([C:12]1([H:27])[H:28])([H:29])[C:9]([H:20])([H:21])[H:22])[C:3](=[S:1])[S:2][H:14])([H:25])[H:26])([H:23])[H:24])[H:16] |
train_1000870 | 29 | 135187061 | C=CCN1CCN(C(=S)S)C(C)C1 | [H:15][C:4](=[C:5]([H:17])[C:8]([H:18])([H:19])[N:6]1[C:10]([C:11]([N:7]([C:13]([C:12]1([H:27])[H:28])([H:29])[C:9]([H:20])([H:21])[H:22])[C:3](=[S:1])[S:2][H:14])([H:25])[H:26])([H:23])[H:24])[H:16] |
train_10011750 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011760 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011790 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011810 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011830 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011840 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011850 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011860 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_10011880 | 40 | 135221988 | CC(C)N[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C | [O:1]([C@@:14]1([C:9]([H:31])([H:32])[H:33])[C:10]([H:34])([H:35])[C@:12]2([H:38])[C:8]([C:5]([H:24])([H:25])[H:26])([C:6]([H:27])([H:28])[H:29])[C@:13]2([H:39])[C:11]([H:36])([H:37])[C@@:15]1([N:2]([C:7]([C:3]([H:18])([H:19])[H:20])([C:4]([H:21])([H:22])[H:23])[H:30])[H:17])[H:40])[H:16] |
train_1001320 | 69 | JMQ TYR | CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O.O=c1[nH]cnc2c(CN3CC(O)C(O)C3CO)c[nH]c12 | [O:1]=[c:6]1[c:10]2[c:8]([n:2][c:7]([H:24])[n:12]1[H:26])[c:11]([C:15]([N:14]1[C:17]([H:32])([H:33])[C:18]([O:4][H:22])([H:34])[C:19]([O:5][H:23])([H:35])[C:20]1([C:16]([O:3][H:21])([H:30])[H:31])[H:36])([H:28])[H:29])[c:9]([H:25])[n:13]2[H:27].[O:37]=[C:40]([N:49]([C@@:53]([C:41](=[O:38])[N:48]([C:51]([H:64])([H:65])[... |
train_10014430 | 37 | 341096992 | C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1 | [O:1]=[C:4]1[c:16]2[c:9]([H:27])[c:12]([H:30])[c:18](-[c:17]3[c:10]([H:28])[c:13]([H:31])[c:19]([N:22]([C:5](=[O:2])[C:8](=[C:7]([H:24])[H:25])[H:26])[H:35])[c:14]([H:32])[c:11]3[H:29])[c:15]([H:33])[c:20]2[C:23]([H:36])([H:37])[C:6](=[O:3])[N:21]1[H:34] |
train_10014460 | 37 | 341096992 | C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1 | [O:1]=[C:4]1[c:16]2[c:9]([H:27])[c:12]([H:30])[c:18](-[c:17]3[c:10]([H:28])[c:13]([H:31])[c:19]([N:22]([C:5](=[O:2])[C:8](=[C:7]([H:24])[H:25])[H:26])[H:35])[c:14]([H:32])[c:11]3[H:29])[c:15]([H:33])[c:20]2[C:23]([H:36])([H:37])[C:6](=[O:3])[N:21]1[H:34] |
train_10014580 | 37 | 341096992 | C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1 | [O:1]=[C:4]1[c:16]2[c:9]([H:27])[c:12]([H:30])[c:18](-[c:17]3[c:10]([H:28])[c:13]([H:31])[c:19]([N:22]([C:5](=[O:2])[C:8](=[C:7]([H:24])[H:25])[H:26])[H:35])[c:14]([H:32])[c:11]3[H:29])[c:15]([H:33])[c:20]2[C:23]([H:36])([H:37])[C:6](=[O:3])[N:21]1[H:34] |
train_10014690 | 37 | 341096992 | C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1 | [O:1]=[C:4]1[c:16]2[c:9]([H:27])[c:12]([H:30])[c:18](-[c:17]3[c:10]([H:28])[c:13]([H:31])[c:19]([N:22]([C:5](=[O:2])[C:8](=[C:7]([H:24])[H:25])[H:26])[H:35])[c:14]([H:32])[c:11]3[H:29])[c:15]([H:33])[c:20]2[C:23]([H:36])([H:37])[C:6](=[O:3])[N:21]1[H:34] |
train_10014830 | 37 | 341096992 | C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1 | [O:1]=[C:4]1[c:16]2[c:9]([H:27])[c:12]([H:30])[c:18](-[c:17]3[c:10]([H:28])[c:13]([H:31])[c:19]([N:22]([C:5](=[O:2])[C:8](=[C:7]([H:24])[H:25])[H:26])[H:35])[c:14]([H:32])[c:11]3[H:29])[c:15]([H:33])[c:20]2[C:23]([H:36])([H:37])[C:6](=[O:3])[N:21]1[H:34] |
train_1001580 | 25 | 135074279 | N=C(NN)c1ccnc(C(=N)NN)c1 | [H:18][c:8]1[c:6]([n:3][c:7]([c:9]([c:10]1[C:5](=[N:2][H:16])[N:14]([H:25])[N:12]([H:22])[H:23])[H:19])[C:4](=[N:1][H:15])[N:13]([H:24])[N:11]([H:20])[H:21])[H:17] |
train_1001590 | 25 | 135074279 | N=C(NN)c1ccnc(C(=N)NN)c1 | [H:18][c:8]1[c:6]([n:3][c:7]([c:9]([c:10]1[C:5](=[N:2][H:16])[N:14]([H:25])[N:12]([H:22])[H:23])[H:19])[C:4](=[N:1][H:15])[N:13]([H:24])[N:11]([H:20])[H:21])[H:17] |
train_1001600 | 25 | 135074279 | N=C(NN)c1ccnc(C(=N)NN)c1 | [H:18][c:8]1[c:6]([n:3][c:7]([c:9]([c:10]1[C:5](=[N:2][H:16])[N:14]([H:25])[N:12]([H:22])[H:23])[H:19])[C:4](=[N:1][H:15])[N:13]([H:24])[N:11]([H:20])[H:21])[H:17] |
train_1001610 | 25 | 135074279 | N=C(NN)c1ccnc(C(=N)NN)c1 | [H:18][c:8]1[c:6]([n:3][c:7]([c:9]([c:10]1[C:5](=[N:2][H:16])[N:14]([H:25])[N:12]([H:22])[H:23])[H:19])[C:4](=[N:1][H:15])[N:13]([H:24])[N:11]([H:20])[H:21])[H:17] |
train_1001620 | 25 | 135074279 | N=C(NN)c1ccnc(C(=N)NN)c1 | [H:18][c:8]1[c:6]([n:3][c:7]([c:9]([c:10]1[C:5](=[N:2][H:16])[N:14]([H:25])[N:12]([H:22])[H:23])[H:19])[C:4](=[N:1][H:15])[N:13]([H:24])[N:11]([H:20])[H:21])[H:17] |
train_1002010 | 34 | 135195064 | N=C1O/C(=C/C(=O)c2ccccc2)C(=O)N1c1ccccc1 | [H:25][c:10]1[c:12]([c:16]([c:20]([c:17]([c:13]1[H:28])[H:32])[C:5](=[O:1])/[C:8](=[C:9]/2\[C:6](=[O:2])[N:22]([C:7](=[N:3][H:23])[O:4]2)[c:21]3[c:18]([c:14]([c:11]([c:15]([c:19]3[H:34])[H:30])[H:26])[H:29])[H:33])/[H:24])[H:31])[H:27] |
train_1002140 | 34 | 135195064 | N=C1O/C(=C/C(=O)c2ccccc2)C(=O)N1c1ccccc1 | [H:25][c:10]1[c:12]([c:16]([c:20]([c:17]([c:13]1[H:28])[H:32])[C:5](=[O:1])/[C:8](=[C:9]/2\[C:6](=[O:2])[N:22]([C:7](=[N:3][H:23])[O:4]2)[c:21]3[c:18]([c:14]([c:11]([c:15]([c:19]3[H:34])[H:30])[H:26])[H:29])[H:33])/[H:24])[H:31])[H:27] |
train_1002150 | 34 | 135195064 | N=C1O/C(=C/C(=O)c2ccccc2)C(=O)N1c1ccccc1 | [H:25][c:10]1[c:12]([c:16]([c:20]([c:17]([c:13]1[H:28])[H:32])[C:5](=[O:1])/[C:8](=[C:9]/2\[C:6](=[O:2])[N:22]([C:7](=[N:3][H:23])[O:4]2)[c:21]3[c:18]([c:14]([c:11]([c:15]([c:19]3[H:34])[H:30])[H:26])[H:29])[H:33])/[H:24])[H:31])[H:27] |
train_10022350 | 44 | 401957968 | CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)cnc2c1=O | [H:26][c:9]1[c:10]([c:13]([c:17]([c:14]([c:11]1[H:28])[H:31])[C:5]2=[C:6]([N:19]([C:4](=[O:1])[c:8]3[c:16]2[c:12]([c:15]([c:7]([n:3]3)[H:25])[Br:2])[H:29])[C:23]([H:42])([H:43])[C:24]([H:44])([C:21]([H:36])([H:37])[H:38])[C:22]([H:39])([H:40])[H:41])[C:20]([H:34])([H:35])[N:18]([H:32])[H:33])[H:30])[H:27] |
train_10022360 | 44 | 401957968 | CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)cnc2c1=O | [H:26][c:9]1[c:10]([c:13]([c:17]([c:14]([c:11]1[H:28])[H:31])[C:5]2=[C:6]([N:19]([C:4](=[O:1])[c:8]3[c:16]2[c:12]([c:15]([c:7]([n:3]3)[H:25])[Br:2])[H:29])[C:23]([H:42])([H:43])[C:24]([H:44])([C:21]([H:36])([H:37])[H:38])[C:22]([H:39])([H:40])[H:41])[C:20]([H:34])([H:35])[N:18]([H:32])[H:33])[H:30])[H:27] |
train_10022380 | 44 | 401957968 | CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)cnc2c1=O | [H:26][c:9]1[c:10]([c:13]([c:17]([c:14]([c:11]1[H:28])[H:31])[C:5]2=[C:6]([N:19]([C:4](=[O:1])[c:8]3[c:16]2[c:12]([c:15]([c:7]([n:3]3)[H:25])[Br:2])[H:29])[C:23]([H:42])([H:43])[C:24]([H:44])([C:21]([H:36])([H:37])[H:38])[C:22]([H:39])([H:40])[H:41])[C:20]([H:34])([H:35])[N:18]([H:32])[H:33])[H:30])[H:27] |
train_10022400 | 44 | 401957968 | CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)cnc2c1=O | [H:26][c:9]1[c:10]([c:13]([c:17]([c:14]([c:11]1[H:28])[H:31])[C:5]2=[C:6]([N:19]([C:4](=[O:1])[c:8]3[c:16]2[c:12]([c:15]([c:7]([n:3]3)[H:25])[Br:2])[H:29])[C:23]([H:42])([H:43])[C:24]([H:44])([C:21]([H:36])([H:37])[H:38])[C:22]([H:39])([H:40])[H:41])[C:20]([H:34])([H:35])[N:18]([H:32])[H:33])[H:30])[H:27] |
train_10025310 | 18 | oc=o oc1ccccc1 | O=CO.Oc1ccccc1 | [H:14][c:7]1[c:8]([c:10]([c:12]([c:11]([c:9]1[H:16])[H:18])[O:6][H:13])[H:17])[H:15].[H:5][C:3](=[O:1])[O:2][H:4] |
train_10025400 | 18 | 381122377 | CCCC1=CC(=O)OC1=O | [O:1]=[C:4]1[O:3][C:5](=[O:2])[C:7]([C:9]([C:10]([C:8]([H:12])([H:13])[H:14])([H:17])[H:18])([H:15])[H:16])=[C:6]1[H:11] |
train_10025890 | 18 | 381122377 | CCCC1=CC(=O)OC1=O | [O:1]=[C:4]1[O:3][C:5](=[O:2])[C:7]([C:9]([C:10]([C:8]([H:12])([H:13])[H:14])([H:17])[H:18])([H:15])[H:16])=[C:6]1[H:11] |
train_10025920 | 18 | oc=o oc1ccccc1 | O=CO.Oc1ccccc1 | [H:14][c:7]1[c:8]([c:10]([c:12]([c:11]([c:9]1[H:16])[H:18])[O:6][H:13])[H:17])[H:15].[H:5][C:3](=[O:1])[O:2][H:4] |
train_10026640 | 18 | oc=o oc1ccccc1 | O=CO.Oc1ccccc1 | [H:14][c:7]1[c:8]([c:10]([c:12]([c:11]([c:9]1[H:16])[H:18])[O:6][H:13])[H:17])[H:15].[H:5][C:3](=[O:1])[O:2][H:4] |
train_10026800 | 18 | 381122377 | CCCC1=CC(=O)OC1=O | [O:1]=[C:4]1[O:3][C:5](=[O:2])[C:7]([C:9]([C:10]([C:8]([H:12])([H:13])[H:14])([H:17])[H:18])([H:15])[H:16])=[C:6]1[H:11] |
train_10027890 | 49 | 104042048 | CNC(=O)COC(=O)[C@H](CCC(N)=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 | [H:29][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1[N:19]([H:35])[C:11](=[S:6])[N:21]([H:37])[C@:27]([H:49])([C:10](=[O:3])[O:7][C:23]([H:40])([H:41])[C:8](=[O:1])[N:20]([H:36])[C:24]([H:42])([H:43])[H:44])[C:26]([H:47])([H:48])[C:25]([H:45])([H:46])[C:9](=[O:2])[N:18]([H:33])[H:34])[H:30])[H:32])[S:28](=[O:4])(=[O:5])[N:... |
train_10027900 | 49 | 104042048 | CNC(=O)COC(=O)[C@H](CCC(N)=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 | [H:29][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1[N:19]([H:35])[C:11](=[S:6])[N:21]([H:37])[C@:27]([H:49])([C:10](=[O:3])[O:7][C:23]([H:40])([H:41])[C:8](=[O:1])[N:20]([H:36])[C:24]([H:42])([H:43])[H:44])[C:26]([H:47])([H:48])[C:25]([H:45])([H:46])[C:9](=[O:2])[N:18]([H:33])[H:34])[H:30])[H:32])[S:28](=[O:4])(=[O:5])[N:... |
train_10027910 | 49 | 104042048 | CNC(=O)COC(=O)[C@H](CCC(N)=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 | [H:29][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1[N:19]([H:35])[C:11](=[S:6])[N:21]([H:37])[C@:27]([H:49])([C:10](=[O:3])[O:7][C:23]([H:40])([H:41])[C:8](=[O:1])[N:20]([H:36])[C:24]([H:42])([H:43])[H:44])[C:26]([H:47])([H:48])[C:25]([H:45])([H:46])[C:9](=[O:2])[N:18]([H:33])[H:34])[H:30])[H:32])[S:28](=[O:4])(=[O:5])[N:... |
train_10027920 | 49 | 104042048 | CNC(=O)COC(=O)[C@H](CCC(N)=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 | [H:29][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1[N:19]([H:35])[C:11](=[S:6])[N:21]([H:37])[C@:27]([H:49])([C:10](=[O:3])[O:7][C:23]([H:40])([H:41])[C:8](=[O:1])[N:20]([H:36])[C:24]([H:42])([H:43])[H:44])[C:26]([H:47])([H:48])[C:25]([H:45])([H:46])[C:9](=[O:2])[N:18]([H:33])[H:34])[H:30])[H:32])[S:28](=[O:4])(=[O:5])[N:... |
train_10027930 | 49 | 104042048 | CNC(=O)COC(=O)[C@H](CCC(N)=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 | [H:29][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1[N:19]([H:35])[C:11](=[S:6])[N:21]([H:37])[C@:27]([H:49])([C:10](=[O:3])[O:7][C:23]([H:40])([H:41])[C:8](=[O:1])[N:20]([H:36])[C:24]([H:42])([H:43])[H:44])[C:26]([H:47])([H:48])[C:25]([H:45])([H:46])[C:9](=[O:2])[N:18]([H:33])[H:34])[H:30])[H:32])[S:28](=[O:4])(=[O:5])[N:... |
train_10030210 | 46 | 135161568 | CC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O | [H:25]/[C:11](=[C:12](\[C@@:22]1([C@:21]([C:10]2=[C:9]([C:7](=[C:8]([C:6](=[O:1])[O:3]2)[C:13]([H:26])([H:27])[H:28])[O:2][H:23])[C:14]([O:5]1)([H:29])[H:30])([C:19]([H:42])([H:43])[H:44])[O:4][H:24])[H:46])/[C:15]([H:31])([H:32])[H:33])/[C@@:20]([H:45])([C:17]([H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[C:16]([H:34])... |
train_10030280 | 46 | 135161568 | CC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O | [H:25]/[C:11](=[C:12](\[C@@:22]1([C@:21]([C:10]2=[C:9]([C:7](=[C:8]([C:6](=[O:1])[O:3]2)[C:13]([H:26])([H:27])[H:28])[O:2][H:23])[C:14]([O:5]1)([H:29])[H:30])([C:19]([H:42])([H:43])[H:44])[O:4][H:24])[H:46])/[C:15]([H:31])([H:32])[H:33])/[C@@:20]([H:45])([C:17]([H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[C:16]([H:34])... |
train_10030470 | 46 | 135161568 | CC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O | [H:25]/[C:11](=[C:12](\[C@@:22]1([C@:21]([C:10]2=[C:9]([C:7](=[C:8]([C:6](=[O:1])[O:3]2)[C:13]([H:26])([H:27])[H:28])[O:2][H:23])[C:14]([O:5]1)([H:29])[H:30])([C:19]([H:42])([H:43])[H:44])[O:4][H:24])[H:46])/[C:15]([H:31])([H:32])[H:33])/[C@@:20]([H:45])([C:17]([H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[C:16]([H:34])... |
train_10030650 | 46 | 135250661 | C=C1OO[C@H]2C[C@H](C)[C@H]3C=CO[C@]3(C)[C@H](OC(=O)C(C)C)[C@@H]12 | [H:26][C:9]1=[C:8]([O:3][C@:19]2([C@:18]1([C@@:17]([C:16]([C@:20]3([C@@:22]([C@@:21]2([H:45])[O:5][C:6](=[O:1])[C:13]([H:33])([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([C:10](=[C:7]([H:23])[H:24])[O:2][O:4]3)[H:46])[H:44])([H:40])[H:41])([H:42])[C:14]([H:34])([H:35])[H:36])[H:43])[C:15]([H:37])([H:38])... |
train_10030740 | 46 | 135157856 | C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 | [H:26][C:7]1=[C:9]([C:8](=[C:10]([O:3][C:6]1=[O:1])[C@@:22]([H:46])([C@@:21]([H:45])(/[C:14](=[C:13](\[H:29])/[C@@:20]([H:44])([C@@:19]([H:43])(/[C:12](=[C:11](\[H:28])/[C:15]([H:31])([H:32])[H:33])/[C:16]([H:34])([H:35])[H:36])[O:4][H:24])[C:17]([H:37])([H:38])[H:39])/[H:30])[O:5][H:25])[C:18]([H:40])([H:41])[H:42])[H... |
train_10030780 | 46 | 135161568 | CC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O | [H:25]/[C:11](=[C:12](\[C@@:22]1([C@:21]([C:10]2=[C:9]([C:7](=[C:8]([C:6](=[O:1])[O:3]2)[C:13]([H:26])([H:27])[H:28])[O:2][H:23])[C:14]([O:5]1)([H:29])[H:30])([C:19]([H:42])([H:43])[H:44])[O:4][H:24])[H:46])/[C:15]([H:31])([H:32])[H:33])/[C@@:20]([H:45])([C:17]([H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[C:16]([H:34])... |
train_10030940 | 46 | 135250661 | C=C1OO[C@H]2C[C@H](C)[C@H]3C=CO[C@]3(C)[C@H](OC(=O)C(C)C)[C@@H]12 | [H:26][C:9]1=[C:8]([O:3][C@:19]2([C@:18]1([C@@:17]([C:16]([C@:20]3([C@@:22]([C@@:21]2([H:45])[O:5][C:6](=[O:1])[C:13]([H:33])([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([C:10](=[C:7]([H:23])[H:24])[O:2][O:4]3)[H:46])[H:44])([H:40])[H:41])([H:42])[C:14]([H:34])([H:35])[H:36])[H:43])[C:15]([H:37])([H:38])... |
train_10031100 | 46 | 135157856 | C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 | [H:26][C:7]1=[C:9]([C:8](=[C:10]([O:3][C:6]1=[O:1])[C@@:22]([H:46])([C@@:21]([H:45])(/[C:14](=[C:13](\[H:29])/[C@@:20]([H:44])([C@@:19]([H:43])(/[C:12](=[C:11](\[H:28])/[C:15]([H:31])([H:32])[H:33])/[C:16]([H:34])([H:35])[H:36])[O:4][H:24])[C:17]([H:37])([H:38])[H:39])/[H:30])[O:5][H:25])[C:18]([H:40])([H:41])[H:42])[H... |
train_10031170 | 46 | 135250661 | C=C1OO[C@H]2C[C@H](C)[C@H]3C=CO[C@]3(C)[C@H](OC(=O)C(C)C)[C@@H]12 | [H:26][C:9]1=[C:8]([O:3][C@:19]2([C@:18]1([C@@:17]([C:16]([C@:20]3([C@@:22]([C@@:21]2([H:45])[O:5][C:6](=[O:1])[C:13]([H:33])([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([C:10](=[C:7]([H:23])[H:24])[O:2][O:4]3)[H:46])[H:44])([H:40])[H:41])([H:42])[C:14]([H:34])([H:35])[H:36])[H:43])[C:15]([H:37])([H:38])... |
train_10031340 | 46 | 135157856 | C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 | [H:26][C:7]1=[C:9]([C:8](=[C:10]([O:3][C:6]1=[O:1])[C@@:22]([H:46])([C@@:21]([H:45])(/[C:14](=[C:13](\[H:29])/[C@@:20]([H:44])([C@@:19]([H:43])(/[C:12](=[C:11](\[H:28])/[C:15]([H:31])([H:32])[H:33])/[C:16]([H:34])([H:35])[H:36])[O:4][H:24])[C:17]([H:37])([H:38])[H:39])/[H:30])[O:5][H:25])[C:18]([H:40])([H:41])[H:42])[H... |
train_10031380 | 46 | 135161568 | CC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O | [H:25]/[C:11](=[C:12](\[C@@:22]1([C@:21]([C:10]2=[C:9]([C:7](=[C:8]([C:6](=[O:1])[O:3]2)[C:13]([H:26])([H:27])[H:28])[O:2][H:23])[C:14]([O:5]1)([H:29])[H:30])([C:19]([H:42])([H:43])[H:44])[O:4][H:24])[H:46])/[C:15]([H:31])([H:32])[H:33])/[C@@:20]([H:45])([C:17]([H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[C:16]([H:34])... |
train_10031430 | 46 | 135250661 | C=C1OO[C@H]2C[C@H](C)[C@H]3C=CO[C@]3(C)[C@H](OC(=O)C(C)C)[C@@H]12 | [H:26][C:9]1=[C:8]([O:3][C@:19]2([C@:18]1([C@@:17]([C:16]([C@:20]3([C@@:22]([C@@:21]2([H:45])[O:5][C:6](=[O:1])[C:13]([H:33])([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([C:10](=[C:7]([H:23])[H:24])[O:2][O:4]3)[H:46])[H:44])([H:40])[H:41])([H:42])[C:14]([H:34])([H:35])[H:36])[H:43])[C:15]([H:37])([H:38])... |
train_10031460 | 46 | 135250661 | C=C1OO[C@H]2C[C@H](C)[C@H]3C=CO[C@]3(C)[C@H](OC(=O)C(C)C)[C@@H]12 | [H:26][C:9]1=[C:8]([O:3][C@:19]2([C@:18]1([C@@:17]([C:16]([C@:20]3([C@@:22]([C@@:21]2([H:45])[O:5][C:6](=[O:1])[C:13]([H:33])([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([C:10](=[C:7]([H:23])[H:24])[O:2][O:4]3)[H:46])[H:44])([H:40])[H:41])([H:42])[C:14]([H:34])([H:35])[H:36])[H:43])[C:15]([H:37])([H:38])... |
train_10032180 | 34 | JYD GLY | CNC(=O)CNC(C)=O.O=C(O)CC(S)C(=O)O | [O:1]=[C:3]([N:6]([C:9]([C:4](=[O:2])[N:5]([C:8]([H:15])([H:16])[H:17])[H:10])([H:18])[H:19])[H:11])[C:7]([H:12])([H:13])[H:14].[O:20]=[C:25]([O:22][H:29])[C:27]([C:28]([S:24][H:31])([C:26](=[O:21])[O:23][H:30])[H:34])([H:32])[H:33] |
train_10032190 | 34 | 103946378 | CCOC(=O)C(CSC(=O)N(C)O)C([NH3+])C(=O)[O-] | [H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O:6][C:9](=[O:2])[C:16]([H:30])([C:15]([H:28])([H:29])[S:7][C:8](=[O:1])[N:11]([C:12]([H:20])([H:21])[H:22])[O:5][H:19])[C:17]([H:31])([C:10](=[O:3])[O-:4])[N+:18]([H:32])([H:33])[H:34] |
train_10032200 | 34 | 103946378 | CCOC(=O)C(CSC(=O)N(C)O)C([NH3+])C(=O)[O-] | [H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O:6][C:9](=[O:2])[C:16]([H:30])([C:15]([H:28])([H:29])[S:7][C:8](=[O:1])[N:11]([C:12]([H:20])([H:21])[H:22])[O:5][H:19])[C:17]([H:31])([C:10](=[O:3])[O-:4])[N+:18]([H:32])([H:33])[H:34] |
train_10032210 | 34 | 103946378 | CCOC(=O)C(CSC(=O)N(C)O)C([NH3+])C(=O)[O-] | [H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O:6][C:9](=[O:2])[C:16]([H:30])([C:15]([H:28])([H:29])[S:7][C:8](=[O:1])[N:11]([C:12]([H:20])([H:21])[H:22])[O:5][H:19])[C:17]([H:31])([C:10](=[O:3])[O-:4])[N+:18]([H:32])([H:33])[H:34] |
train_10032220 | 34 | 103946378 | CCOC(=O)C(CSC(=O)N(C)O)C([NH3+])C(=O)[O-] | [H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O:6][C:9](=[O:2])[C:16]([H:30])([C:15]([H:28])([H:29])[S:7][C:8](=[O:1])[N:11]([C:12]([H:20])([H:21])[H:22])[O:5][H:19])[C:17]([H:31])([C:10](=[O:3])[O-:4])[N+:18]([H:32])([H:33])[H:34] |
train_10032230 | 34 | 103946378 | CCOC(=O)C(CSC(=O)N(C)O)C([NH3+])C(=O)[O-] | [H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O:6][C:9](=[O:2])[C:16]([H:30])([C:15]([H:28])([H:29])[S:7][C:8](=[O:1])[N:11]([C:12]([H:20])([H:21])[H:22])[O:5][H:19])[C:17]([H:31])([C:10](=[O:3])[O-:4])[N+:18]([H:32])([H:33])[H:34] |
train_10033420 | 12 | 134971864 | O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl | [C:7]1(=[O:1])[N:10]([C:8](=[O:2])[N:12]([C:9](=[O:3])[N:11]1[Cl:5])[Cl:6])[Cl:4] |
train_10033440 | 12 | 134971864 | O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl | [C:7]1(=[O:1])[N:10]([C:8](=[O:2])[N:12]([C:9](=[O:3])[N:11]1[Cl:5])[Cl:6])[Cl:4] |
train_10033470 | 12 | 134971864 | O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl | [C:7]1(=[O:1])[N:10]([C:8](=[O:2])[N:12]([C:9](=[O:3])[N:11]1[Cl:5])[Cl:6])[Cl:4] |
train_10033490 | 12 | 134971864 | O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl | [C:7]1(=[O:1])[N:10]([C:8](=[O:2])[N:12]([C:9](=[O:3])[N:11]1[Cl:5])[Cl:6])[Cl:4] |
train_10033770 | 44 | 440715292 | CCOC(=O)/C(=N/Nc1c(F)cccc1F)C(=O)c1cc(C)nn1CC | [H:28][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:30])[F:4])[N:20]([H:31])/[N:6]=[C:13](\[C:9](=[O:2])[C:12]2=[C:11]([C:10](=[N:5][N:21]2[C:26]([H:43])([H:44])[C:24]([H:38])([H:39])[H:40])[C:22]([H:32])([H:33])[H:34])[H:27])/[C:8](=[O:1])[O:7][C:25]([H:41])([H:42])[C:23]([H:35])([H:36])[H:37])[F:3])[H:29] |
train_10033780 | 44 | 440715292 | CCOC(=O)/C(=N/Nc1c(F)cccc1F)C(=O)c1cc(C)nn1CC | [H:28][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:30])[F:4])[N:20]([H:31])/[N:6]=[C:13](\[C:9](=[O:2])[C:12]2=[C:11]([C:10](=[N:5][N:21]2[C:26]([H:43])([H:44])[C:24]([H:38])([H:39])[H:40])[C:22]([H:32])([H:33])[H:34])[H:27])/[C:8](=[O:1])[O:7][C:25]([H:41])([H:42])[C:23]([H:35])([H:36])[H:37])[F:3])[H:29] |
train_10033850 | 44 | 440715292 | CCOC(=O)/C(=N/Nc1c(F)cccc1F)C(=O)c1cc(C)nn1CC | [H:28][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:30])[F:4])[N:20]([H:31])/[N:6]=[C:13](\[C:9](=[O:2])[C:12]2=[C:11]([C:10](=[N:5][N:21]2[C:26]([H:43])([H:44])[C:24]([H:38])([H:39])[H:40])[C:22]([H:32])([H:33])[H:34])[H:27])/[C:8](=[O:1])[O:7][C:25]([H:41])([H:42])[C:23]([H:35])([H:36])[H:37])[F:3])[H:29] |
train_10033860 | 44 | 440715292 | CCOC(=O)/C(=N/Nc1c(F)cccc1F)C(=O)c1cc(C)nn1CC | [H:28][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:30])[F:4])[N:20]([H:31])/[N:6]=[C:13](\[C:9](=[O:2])[C:12]2=[C:11]([C:10](=[N:5][N:21]2[C:26]([H:43])([H:44])[C:24]([H:38])([H:39])[H:40])[C:22]([H:32])([H:33])[H:34])[H:27])/[C:8](=[O:1])[O:7][C:25]([H:41])([H:42])[C:23]([H:35])([H:36])[H:37])[F:3])[H:29] |
train_10036110 | 62 | RXG TRP | CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O.O=C(COc1ccc(F)cc1)n1cccc1 | [O:1]=[C:3]([N:15]([C@@:19]([C:4](=[O:2])[N:14]([C:17]([H:31])([H:32])[H:33])[H:26])([C:18]([c:6]1[c:5]([H:20])[n:13]([H:25])[c:12]2[c:10]([H:24])[c:8]([H:22])[c:7]([H:21])[c:9]([H:23])[c:11]12)([H:34])[H:35])[H:36])[H:27])[C:16]([H:28])([H:29])[H:30].[O:37]=[C:40]([n:51]1[c:43]([H:55])[c:41]([H:53])[c:42]([H:54])[c:44... |
train_10040710 | 37 | 104106797 | CN(C)C(=O)OCCC(C1CC1)N(C)C | [O:1]=[C:3]([O:2][C:10]([C:11]([C:14]([N:5]([C:8]([H:22])([H:23])[H:24])[C:9]([H:25])([H:26])[H:27])([C:15]1([H:37])[C:12]([H:32])([H:33])[C:13]1([H:34])[H:35])[H:36])([H:30])[H:31])([H:28])[H:29])[N:4]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21] |
train_10040730 | 37 | 104118818 | CC1CN(C(=O)OCC[C@H](C)N(C)C)C1 | [O:1]=[C:3]([O:2][C:9]([C:14]([C@@:15]([N:5]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21])([C:13]([H:32])([H:33])[H:34])[H:37])([H:35])[H:36])([H:25])[H:26])[N:4]1[C:10]([H:27])([H:28])[C:12]([C:8]([H:22])([H:23])[H:24])([H:31])[C:11]1([H:29])[H:30] |
train_10040770 | 37 | 104106797 | CN(C)C(=O)OCCC(C1CC1)N(C)C | [O:1]=[C:3]([O:2][C:10]([C:11]([C:14]([N:5]([C:8]([H:22])([H:23])[H:24])[C:9]([H:25])([H:26])[H:27])([C:15]1([H:37])[C:12]([H:32])([H:33])[C:13]1([H:34])[H:35])[H:36])([H:30])[H:31])([H:28])[H:29])[N:4]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21] |
train_10040810 | 37 | 104118818 | CC1CN(C(=O)OCC[C@H](C)N(C)C)C1 | [O:1]=[C:3]([O:2][C:9]([C:14]([C@@:15]([N:5]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21])([C:13]([H:32])([H:33])[H:34])[H:37])([H:35])[H:36])([H:25])[H:26])[N:4]1[C:10]([H:27])([H:28])[C:12]([C:8]([H:22])([H:23])[H:24])([H:31])[C:11]1([H:29])[H:30] |
train_10040850 | 37 | 104106797 | CN(C)C(=O)OCCC(C1CC1)N(C)C | [O:1]=[C:3]([O:2][C:10]([C:11]([C:14]([N:5]([C:8]([H:22])([H:23])[H:24])[C:9]([H:25])([H:26])[H:27])([C:15]1([H:37])[C:12]([H:32])([H:33])[C:13]1([H:34])[H:35])[H:36])([H:30])[H:31])([H:28])[H:29])[N:4]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21] |
train_10041030 | 37 | 104106797 | CN(C)C(=O)OCCC(C1CC1)N(C)C | [O:1]=[C:3]([O:2][C:10]([C:11]([C:14]([N:5]([C:8]([H:22])([H:23])[H:24])[C:9]([H:25])([H:26])[H:27])([C:15]1([H:37])[C:12]([H:32])([H:33])[C:13]1([H:34])[H:35])[H:36])([H:30])[H:31])([H:28])[H:29])[N:4]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21] |
train_10041050 | 37 | 104118818 | CC1CN(C(=O)OCC[C@H](C)N(C)C)C1 | [O:1]=[C:3]([O:2][C:9]([C:14]([C@@:15]([N:5]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21])([C:13]([H:32])([H:33])[H:34])[H:37])([H:35])[H:36])([H:25])[H:26])[N:4]1[C:10]([H:27])([H:28])[C:12]([C:8]([H:22])([H:23])[H:24])([H:31])[C:11]1([H:29])[H:30] |
train_10041080 | 37 | 104106797 | CN(C)C(=O)OCCC(C1CC1)N(C)C | [O:1]=[C:3]([O:2][C:10]([C:11]([C:14]([N:5]([C:8]([H:22])([H:23])[H:24])[C:9]([H:25])([H:26])[H:27])([C:15]1([H:37])[C:12]([H:32])([H:33])[C:13]1([H:34])[H:35])[H:36])([H:30])[H:31])([H:28])[H:29])[N:4]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21] |
train_10041120 | 37 | 104118818 | CC1CN(C(=O)OCC[C@H](C)N(C)C)C1 | [O:1]=[C:3]([O:2][C:9]([C:14]([C@@:15]([N:5]([C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21])([C:13]([H:32])([H:33])[H:34])[H:37])([H:35])[H:36])([H:25])[H:26])[N:4]1[C:10]([H:27])([H:28])[C:12]([C:8]([H:22])([H:23])[H:24])([H:31])[C:11]1([H:29])[H:30] |
train_1004260 | 41 | 104017010 | Cc1ncccc1/N=C/c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1 | [H:32][c:16]1[c:17]([c:21]([c:25]([c:22]([c:18]1[H:34])[Cl:3])[C:27]([H:40])([H:41])[S:8][c:11]2[c:23]([c:19]([c:15]([c:12]([n:6]2)/[C:9](=[N:5]/[c:24]3[c:20]([c:14]([c:10]([n:7][c:13]3[C:26]([H:37])([H:38])[H:39])[H:29])[H:30])[H:36])/[H:28])[H:31])[H:35])[C:4]#[N:1])[Cl:2])[H:33] |
train_1004270 | 41 | 104017010 | Cc1ncccc1/N=C/c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1 | [H:32][c:16]1[c:17]([c:21]([c:25]([c:22]([c:18]1[H:34])[Cl:3])[C:27]([H:40])([H:41])[S:8][c:11]2[c:23]([c:19]([c:15]([c:12]([n:6]2)/[C:9](=[N:5]/[c:24]3[c:20]([c:14]([c:10]([n:7][c:13]3[C:26]([H:37])([H:38])[H:39])[H:29])[H:30])[H:36])/[H:28])[H:31])[H:35])[C:4]#[N:1])[Cl:2])[H:33] |
train_1004280 | 41 | 104017010 | Cc1ncccc1/N=C/c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1 | [H:32][c:16]1[c:17]([c:21]([c:25]([c:22]([c:18]1[H:34])[Cl:3])[C:27]([H:40])([H:41])[S:8][c:11]2[c:23]([c:19]([c:15]([c:12]([n:6]2)/[C:9](=[N:5]/[c:24]3[c:20]([c:14]([c:10]([n:7][c:13]3[C:26]([H:37])([H:38])[H:39])[H:29])[H:30])[H:36])/[H:28])[H:31])[H:35])[C:4]#[N:1])[Cl:2])[H:33] |
train_1004290 | 41 | 104017010 | Cc1ncccc1/N=C/c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1 | [H:32][c:16]1[c:17]([c:21]([c:25]([c:22]([c:18]1[H:34])[Cl:3])[C:27]([H:40])([H:41])[S:8][c:11]2[c:23]([c:19]([c:15]([c:12]([n:6]2)/[C:9](=[N:5]/[c:24]3[c:20]([c:14]([c:10]([n:7][c:13]3[C:26]([H:37])([H:38])[H:39])[H:29])[H:30])[H:36])/[H:28])[H:31])[H:35])[C:4]#[N:1])[Cl:2])[H:33] |
train_1004300 | 41 | 104017010 | Cc1ncccc1/N=C/c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1 | [H:32][c:16]1[c:17]([c:21]([c:25]([c:22]([c:18]1[H:34])[Cl:3])[C:27]([H:40])([H:41])[S:8][c:11]2[c:23]([c:19]([c:15]([c:12]([n:6]2)/[C:9](=[N:5]/[c:24]3[c:20]([c:14]([c:10]([n:7][c:13]3[C:26]([H:37])([H:38])[H:39])[H:29])[H:30])[H:36])/[H:28])[H:31])[H:35])[C:4]#[N:1])[Cl:2])[H:33] |
train_10043290 | 47 | 104092331 | COc1nc2[nH]ccc2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1 | [O:1]=[C:6]([c:20]1[c:12]([O:5][C:26]([H:39])([H:40])[H:41])[n:4][c:13]2[c:21]([c:17]1[H:36])[C:8]([H:31])=[C:9]([H:32])[N:23]2[H:38])[N:25]1[C:27]([H:42])([H:43])[C:10]2=[C:11]([N:24]([c:22]3[c:18]([H:37])[c:15]([H:34])[c:14]([H:33])[c:16]([H:35])[c:19]3[Cl:2])[N:3]=[C:7]2[H:30])[C:28]([H:44])([H:45])[C:29]1([H:46])[H... |
train_10043300 | 47 | 104092331 | COc1nc2[nH]ccc2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1 | [O:1]=[C:6]([c:20]1[c:12]([O:5][C:26]([H:39])([H:40])[H:41])[n:4][c:13]2[c:21]([c:17]1[H:36])[C:8]([H:31])=[C:9]([H:32])[N:23]2[H:38])[N:25]1[C:27]([H:42])([H:43])[C:10]2=[C:11]([N:24]([c:22]3[c:18]([H:37])[c:15]([H:34])[c:14]([H:33])[c:16]([H:35])[c:19]3[Cl:2])[N:3]=[C:7]2[H:30])[C:28]([H:44])([H:45])[C:29]1([H:46])[H... |
train_10043340 | 47 | 104092331 | COc1nc2[nH]ccc2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1 | [O:1]=[C:6]([c:20]1[c:12]([O:5][C:26]([H:39])([H:40])[H:41])[n:4][c:13]2[c:21]([c:17]1[H:36])[C:8]([H:31])=[C:9]([H:32])[N:23]2[H:38])[N:25]1[C:27]([H:42])([H:43])[C:10]2=[C:11]([N:24]([c:22]3[c:18]([H:37])[c:15]([H:34])[c:14]([H:33])[c:16]([H:35])[c:19]3[Cl:2])[N:3]=[C:7]2[H:30])[C:28]([H:44])([H:45])[C:29]1([H:46])[H... |
train_10043350 | 47 | 104092331 | COc1nc2[nH]ccc2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1 | [O:1]=[C:6]([c:20]1[c:12]([O:5][C:26]([H:39])([H:40])[H:41])[n:4][c:13]2[c:21]([c:17]1[H:36])[C:8]([H:31])=[C:9]([H:32])[N:23]2[H:38])[N:25]1[C:27]([H:42])([H:43])[C:10]2=[C:11]([N:24]([c:22]3[c:18]([H:37])[c:15]([H:34])[c:14]([H:33])[c:16]([H:35])[c:19]3[Cl:2])[N:3]=[C:7]2[H:30])[C:28]([H:44])([H:45])[C:29]1([H:46])[H... |
train_10043360 | 47 | 104092331 | COc1nc2[nH]ccc2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1 | [O:1]=[C:6]([c:20]1[c:12]([O:5][C:26]([H:39])([H:40])[H:41])[n:4][c:13]2[c:21]([c:17]1[H:36])[C:8]([H:31])=[C:9]([H:32])[N:23]2[H:38])[N:25]1[C:27]([H:42])([H:43])[C:10]2=[C:11]([N:24]([c:22]3[c:18]([H:37])[c:15]([H:34])[c:14]([H:33])[c:16]([H:35])[c:19]3[Cl:2])[N:3]=[C:7]2[H:30])[C:28]([H:44])([H:45])[C:29]1([H:46])[H... |
train_10043370 | 47 | 104092331 | COc1nc2[nH]ccc2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1 | [O:1]=[C:6]([c:20]1[c:12]([O:5][C:26]([H:39])([H:40])[H:41])[n:4][c:13]2[c:21]([c:17]1[H:36])[C:8]([H:31])=[C:9]([H:32])[N:23]2[H:38])[N:25]1[C:27]([H:42])([H:43])[C:10]2=[C:11]([N:24]([c:22]3[c:18]([H:37])[c:15]([H:34])[c:14]([H:33])[c:16]([H:35])[c:19]3[Cl:2])[N:3]=[C:7]2[H:30])[C:28]([H:44])([H:45])[C:29]1([H:46])[H... |
train_10045930 | 47 | 104065151 | CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCC(N(C)C)C3)cc12 | [H:26][C:6]1=[C:10]([N:15]2[C:11](=[C:13]([C:8]3=[C:9]([C:5]2=[O:2])[C:4](=[O:1])[N:14]([S:3]3)[H:29])[C:21]([H:39])([H:40])[C:20]([H:36])([H:37])[H:38])[C:7](=[C:12]1[N:16]4[C:22]([C:24]([C:25]([C:23]4([H:43])[H:44])([H:47])[N:17]([C:18]([H:30])([H:31])[H:32])[C:19]([H:33])([H:34])[H:35])([H:45])[H:46])([H:41])[H:42])... |
train_10046060 | 47 | F07 VAL | CNC(=O)[C@H](NC(C)=O)C(C)C.c1cc2ncc3ccsc3c2cn1 | [O:1]=[C:3]([N:6]([C@@:12]([C:4](=[O:2])[N:5]([C:8]([H:18])([H:19])[H:20])[H:13])([C:11]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[H:26])[H:27])[H:28])[H:14])[C:7]([H:15])([H:16])[H:17].[n:29]1[c:35]([H:45])[c:37]([H:46])[c:40]2[n:30][c:34]([H:44])[c:36]3[c:39]([c:41]2[c:38]1[H:47])[s:31][c:32]([H:42])[c:33]3... |
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