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ByteDance-Seed
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MLIP-liquid-corrections

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1M - 10M
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Tags:
chemistry
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interatomic-potentials
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1
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Auto-converted to Parquet Duplicate
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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MLIP-liquid-corrections

Dataset Summary

MLIP-liquid-corrections provides energy and force labels for basis-set superposition error (BSSE) and Axilrod–Teller–Muto (ATM) corrections. The molecular configurations are derived from OMol25, including SPICE-origin structures.

BSSE labels were calculated using the counterpoise (CP) method at the ωB97M-V/def2-TZVPD level of theory. ATM labels were calculated from the three-body term of D4 using the ωB97M (wb97m) parameterization.

The dataset contains 2,026,607 configurations covering H, C, N, O, F, P, S, Cl, and Br. Energy and force labels describe corrections rather than total molecular energies and forces.

Subsets

Subset Configurations Description
ATM 1,606,854 Additive ATM energy and force corrections.
BSSE 419,753 Native BSSE energy and force quantities.

Both subsets use the Hugging Face split full. Source IDs beginning with train_ do not define a train/test split. Cross-subset records are not aligned by row number.

Dataset Structure

Each subset contains a CSV index and one HDF5 file:

ATM/
  atm_dataset.csv
  omol25_spice_cleaned_corrected_atm.h5
BSSE/
  bsse_dataset.csv
  omol25_spice_cleaned_corrected_bsse.h5

CSV Index

Both CSV indices contain exactly these five columns:

h5_key,num_atoms,spice_name,smiles,mapped_smiles

h5_key is the original source record ID, such as train_1000, and names the corresponding HDF5 group. Select the HDF5 file from the index's ATM or BSSE subset. num_atoms is the configuration's atom count. spice_name is the source SPICE molecular name and may be shared by multiple configurations. smiles and mapped_smiles follow the conventions described below.

HDF5 Format

Both files use grouped_correction_with_species_v1, with one top-level group per configuration. N is the number of atoms in that configuration.

ATM

/train_1000/
  atomic_numbers  (N,)     uint8
  positions       (N, 3)   float64
  ATM_energy      scalar  float64
  ATM_forces      (N, 3)   float64
  smiles          scalar  UTF-8 string
  mapped_smiles   scalar  UTF-8 string

BSSE

/train_10000403/
  atomic_numbers  (N,)     uint8
  positions       (N, 3)   float64
  BSSE_energy     scalar  float64
  BSSE_forces     (N, 3)   float64
  smiles          scalar  UTF-8 string
  mapped_smiles   scalar  UTF-8 string

Each HDF5 group retains only the fixed-length UTF-8 attributes smiles and mapped_smiles. Atom map j+1 in mapped_smiles corresponds to atom row j. The SMILES values in the CSV indices match the corresponding HDF5 group attributes.

See DATA_PROVENANCE.md for source and processing details, dataset_info.json for statistics, and DATA_MANIFEST.sha256 for file hashes.

Units

Quantity ATM BSSE, native
Position Å Å
Energy eV Hartree
Force eV/Å Hartree/Bohr

For additive BSSE corrections, negate and convert the native labels:

E_additive[eV]   = -BSSE_energy * 27.211386245988
F_additive[eV/Å] = -BSSE_forces * 27.211386245988 / 0.529177210903

License and Citation

Creative Commons Attribution 4.0 International (CC BY 4.0). Preserve NOTICE and THIRD_PARTY_NOTICES.md when redistributing. See CITATION.md for the OMol25 and SPICE publications.

When using the BSSE and ATM data, please cite the associated study:

@misc{wang2026subtleenergycorrectionsreshape,
  title={Subtle Energy Corrections Reshape Condensed-Phase Property Predictions from a Machine-Learning Interatomic Potential},
  author={Haihui Wang and Xinyan Wang and Jiashu Liang and Yuanheng Wang and Chang Han and Wen Yan and Tianze Zheng and Kuang Yu},
  year={2026},
  eprint={2611.06109},
  archivePrefix={arXiv},
  primaryClass={physics.chem-ph},
  url={https://arxiv.org/abs/2611.06109},
}
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