Datasets:
yzimmermann
/
tokenized-ZINC-1B

Dataset card Data Studio Files Community
1
smiles
stringlengths
8
260
input_ids
listlengths
31
204
token_type_ids
listlengths
31
204
attention_mask
listlengths
31
204
CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)c1ccco1
[ 1, 39, 39, 63, 39, 36, 44, 262, 39, 269, 39, 263, 44, 262, 39, 261, 51, 269, 51, 325, 264, 261, 51, 13, 71, 21, 338, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1cc(n(n1)C(C)(C)C)NC(=O)NC
[ 1, 266, 21, 71, 71, 12, 82, 12, 82, 21, 13, 39, 12, 39, 272, 39, 13, 39, 13, 264, 261, 51, 13, 264, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cnc(cn1)c2nc(on2)C3CCC3
[ 1, 71, 21, 280, 12, 275, 21, 13, 71, 22, 267, 12, 314, 22, 13, 39, 23, 39, 39, 39, 23, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cnccc1C(=O)Nc2nncs2
[ 1, 71, 21, 370, 21, 39, 261, 51, 13, 284, 22, 472, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccc2c(c1)CC(C2)C(=O)N3CCOCC3
[ 1, 71, 21, 71, 71, 71, 22, 71, 12, 71, 21, 13, 39, 39, 12, 39, 22, 13, 39, 261, 51, 13, 50, 23, 302, 23, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc2c(cc1C(=O)N3CCOCC3)CCO2
[ 1, 71, 21, 71, 71, 22, 71, 12, 71, 71, 21, 39, 261, 51, 13, 50, 23, 302, 23, 13, 283, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CN(C)C(=O)c1ccc2c(c1)scn2
[ 1, 268, 12, 39, 13, 39, 261, 51, 13, 71, 21, 71, 71, 71, 22, 71, 12, 71, 21, 13, 393, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1cc(no1)NC(=O)c2ccc3c(c2)non3
[ 1, 266, 21, 71, 71, 12, 320, 21, 13, 264, 261, 51, 13, 71, 22, 71, 71, 71, 23, 71, 12, 71, 22, 13, 407, 23, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1nc2ccc(cc2o1)NC(=O)NC
[ 1, 266, 21, 267, 22, 71, 71, 71, 12, 71, 71, 22, 83, 21, 13, 264, 261, 51, 13, 264, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)CNC(=S)NCc1ccco1
[ 1, 39, 39, 12, 39, 13, 277, 261, 55, 13, 311, 21, 338, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cn1ccc(n1)C(=O)Nc2ccccc2
[ 1, 286, 21, 71, 71, 71, 12, 82, 21, 13, 39, 261, 51, 13, 284, 22, 71, 71, 71, 71, 71, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cn1ccc(n1)C(=O)Nc2ccc(cc2)OC
[ 1, 286, 21, 71, 71, 71, 12, 82, 21, 13, 39, 261, 51, 13, 284, 22, 71, 71, 71, 12, 71, 71, 22, 13, 265, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccccc1OC[C@@H](Cn2ccnc2C)O
[ 1, 266, 21, 71, 71, 71, 71, 71, 21, 265, 63, 39, 263, 44, 262, 286, 22, 292, 22, 39, 13, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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Cc1ccccc1OC[C@H](Cn2ccnc2C)O
[ 1, 266, 21, 71, 71, 71, 71, 71, 21, 265, 63, 39, 36, 44, 262, 286, 22, 292, 22, 39, 13, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1c(sc(n1)NC(=O)C)C(=O)OC
[ 1, 266, 21, 71, 12, 324, 12, 82, 21, 13, 264, 261, 51, 13, 39, 13, 39, 261, 51, 13, 265, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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c1ccc(c(c1)C[NH+]2CCC[C@H](C2)C(=O)N)F
[ 1, 71, 21, 71, 71, 71, 12, 71, 12, 71, 21, 13, 39, 63, 270, 271, 22, 39, 39, 39, 63, 39, 36, 44, 262, 39, 22, 13, 39, 261, 51, 13, 50, 13, 42, 2, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0 ]
c1ccc(c(c1)C[NH+]2CCC[C@@H](C2)C(=O)N)F
[ 1, 71, 21, 71, 71, 71, 12, 71, 12, 71, 21, 13, 39, 63, 270, 271, 22, 39, 39, 39, 63, 39, 263, 44, 262, 39, 22, 13, 39, 261, 51, 13, 50, 13, 42, 2, 0, 0 ]
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Cc1cc(nc(n1)NC(=O)c2cccnc2)C
[ 1, 266, 21, 71, 71, 12, 267, 12, 82, 21, 13, 264, 261, 51, 13, 71, 22, 313, 22, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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CS(=O)(=O)C[C@H]1CC1(Cl)Cl
[ 1, 291, 261, 51, 285, 51, 13, 39, 63, 39, 36, 44, 65, 21, 39, 39, 21, 12, 278, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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CS(=O)(=O)C[C@@H]1CC1(Cl)Cl
[ 1, 291, 261, 51, 285, 51, 13, 39, 63, 39, 263, 44, 65, 21, 39, 39, 21, 12, 278, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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CCS(=O)(=O)C[C@H]1CC1(Cl)Cl
[ 1, 305, 261, 51, 285, 51, 13, 39, 63, 39, 36, 44, 65, 21, 39, 39, 21, 12, 278, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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CCS(=O)(=O)C[C@@H]1CC1(Cl)Cl
[ 1, 305, 261, 51, 285, 51, 13, 39, 63, 39, 263, 44, 65, 21, 39, 39, 21, 12, 278, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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CC(C)NC(=O)Cn1ccc2ccccc2c1=O
[ 1, 39, 39, 12, 39, 13, 264, 261, 51, 13, 286, 21, 71, 71, 71, 22, 71, 71, 71, 71, 71, 22, 71, 21, 33, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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c1ccnc(c1)NC(=O)c2cccc(n2)C(=O)[O-]
[ 1, 71, 21, 292, 12, 71, 21, 13, 264, 261, 51, 13, 71, 22, 71, 71, 71, 71, 12, 82, 22, 13, 39, 261, 51, 269, 51, 296, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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c1ccc2c(c1)[C@H](CC(=O)N2)C(=O)N3CCCC3
[ 1, 71, 21, 71, 71, 71, 22, 71, 12, 71, 21, 269, 39, 36, 44, 262, 39, 39, 261, 51, 13, 50, 22, 13, 39, 261, 51, 13, 50, 23, 39, 39, 39, 39, 23, 2, 0, 0 ]
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c1ccc2c(c1)[C@@H](CC(=O)N2)C(=O)N3CCCC3
[ 1, 71, 21, 71, 71, 71, 22, 71, 12, 71, 21, 269, 39, 263, 44, 262, 39, 39, 261, 51, 13, 50, 22, 13, 39, 261, 51, 13, 50, 23, 39, 39, 39, 39, 23, 2, 0, 0 ]
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C1CCC(C1)N2C[C@H](CC2=O)C(=O)NC3CC3
[ 1, 39, 21, 39, 39, 39, 12, 39, 21, 13, 50, 22, 39, 63, 39, 36, 44, 262, 39, 39, 22, 33, 51, 13, 39, 261, 51, 13, 264, 23, 39, 39, 23, 2, 0, 0, 0, 0 ]
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C1CCC(C1)N2C[C@@H](CC2=O)C(=O)NC3CC3
[ 1, 39, 21, 39, 39, 39, 12, 39, 21, 13, 50, 22, 39, 63, 39, 263, 44, 262, 39, 39, 22, 33, 51, 13, 39, 261, 51, 13, 264, 23, 39, 39, 23, 2, 0, 0, 0, 0 ]
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Cc1ccc(cc1)CN2[C@H](CCC2=O)C(=O)NC
[ 1, 266, 21, 71, 71, 71, 12, 71, 71, 21, 13, 268, 22, 63, 39, 36, 44, 262, 39, 39, 39, 22, 33, 51, 13, 39, 261, 51, 13, 264, 2, 0, 0, 0, 0, 0, 0, 0 ]
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Cc1ccc(cc1)CN2[C@@H](CCC2=O)C(=O)NC
[ 1, 266, 21, 71, 71, 71, 12, 71, 71, 21, 13, 268, 22, 63, 39, 263, 44, 262, 39, 39, 39, 22, 33, 51, 13, 39, 261, 51, 13, 264, 2, 0, 0, 0, 0, 0, 0, 0 ]
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c1ccc2c(c1)C(=O)N(C2=O)CC3CC3
[ 1, 71, 21, 71, 71, 71, 22, 71, 12, 71, 21, 13, 39, 261, 51, 13, 50, 12, 39, 22, 33, 51, 13, 39, 39, 23, 39, 39, 23, 2, 0, 0, 0, 0, 0, 0, 0, 0 ]
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[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)NS(=O)(=O)NC1CCCCC1
[ 1, 39, 39, 12, 39, 13, 329, 261, 51, 285, 51, 13, 264, 21, 39, 39, 39, 39, 39, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccc(c(c1)C(=O)N)NC(=O)c2ccccn2
[ 1, 71, 21, 71, 71, 71, 12, 71, 12, 71, 21, 13, 39, 261, 51, 13, 50, 13, 264, 261, 51, 13, 71, 22, 336, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
COc1cccc(c1)OCCn2cncn2
[ 1, 299, 21, 71, 71, 71, 71, 12, 71, 21, 13, 479, 22, 349, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
C[C@H]1c2ccccc2CCN1C(=O)C[NH2+]C
[ 1, 39, 63, 39, 36, 44, 65, 21, 71, 22, 71, 71, 71, 71, 71, 22, 273, 21, 39, 261, 51, 13, 39, 63, 270, 22, 271, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
C[C@@H]1c2ccccc2CCN1C(=O)C[NH2+]C
[ 1, 39, 63, 39, 263, 44, 65, 21, 71, 22, 71, 71, 71, 71, 71, 22, 273, 21, 39, 261, 51, 13, 39, 63, 270, 22, 271, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)[C@@H](C(=O)NCCc1ccccc1)[NH3+]
[ 1, 39, 39, 12, 39, 269, 39, 263, 44, 262, 39, 261, 51, 13, 358, 21, 71, 71, 71, 71, 71, 21, 269, 270, 23, 271, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)[C@H](C(=O)NCCc1ccccc1)[NH3+]
[ 1, 39, 39, 12, 39, 269, 39, 36, 44, 262, 39, 261, 51, 13, 358, 21, 71, 71, 71, 71, 71, 21, 269, 270, 23, 271, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)(C)NC(=O)NCCc1ccccn1
[ 1, 39, 39, 12, 39, 272, 39, 13, 264, 261, 51, 13, 358, 21, 336, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CCNC(=O)c1c(c([nH]c1C)C(=O)OCC)C
[ 1, 301, 261, 51, 13, 71, 21, 71, 12, 71, 295, 279, 65, 71, 21, 39, 13, 39, 261, 51, 13, 303, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1c(cco1)C(=O)NC2=[NH+]CCS2
[ 1, 266, 21, 71, 12, 321, 21, 13, 39, 261, 51, 13, 264, 22, 499, 270, 271, 305, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccc(c(c1)NC(=O)CNC(=O)C2CC2)F
[ 1, 71, 21, 71, 71, 71, 12, 71, 12, 71, 21, 13, 264, 261, 51, 13, 277, 261, 51, 13, 39, 22, 39, 39, 22, 13, 42, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)C(=O)NCC(=O)Nc1ccc(cc1)F
[ 1, 39, 39, 12, 39, 13, 39, 261, 51, 13, 298, 261, 51, 13, 284, 21, 71, 71, 71, 12, 71, 71, 21, 13, 42, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CCC(=O)NCC(=O)Nc1cccc(c1)F
[ 1, 39, 39, 39, 261, 51, 13, 298, 261, 51, 13, 284, 21, 71, 71, 71, 71, 12, 71, 21, 13, 42, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
COc1ccc(cc1)NC(=O)[C@H]2CCCNC2=O
[ 1, 299, 21, 71, 71, 71, 12, 71, 71, 21, 13, 264, 261, 51, 269, 39, 36, 44, 65, 22, 341, 22, 33, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
COc1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O
[ 1, 299, 21, 71, 71, 71, 12, 71, 71, 21, 13, 264, 261, 51, 269, 39, 263, 44, 65, 22, 341, 22, 33, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1c(sc(n1)NC(=O)C[NH2+]CC2CC2)C
[ 1, 266, 21, 71, 12, 324, 12, 82, 21, 13, 264, 261, 51, 13, 39, 63, 270, 22, 271, 39, 39, 22, 39, 39, 22, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(=O)N(Cc1ccco1)C[C@H]2CCCO2
[ 1, 39, 39, 261, 51, 13, 50, 12, 266, 21, 338, 21, 13, 39, 63, 39, 36, 44, 65, 22, 306, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(=O)N(Cc1ccco1)C[C@@H]2CCCO2
[ 1, 39, 39, 261, 51, 13, 50, 12, 266, 21, 338, 21, 13, 39, 63, 39, 263, 44, 65, 22, 306, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
COc1cccc(c1OC)/C=C(\C#N)/C(=O)OC
[ 1, 299, 21, 71, 71, 71, 71, 12, 71, 21, 265, 318, 39, 33, 39, 400, 39, 7, 50, 318, 39, 261, 51, 13, 265, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC1(CCOCC1)NC(=O)c2ccccc2
[ 1, 39, 39, 21, 12, 302, 21, 13, 264, 261, 51, 13, 71, 22, 71, 71, 71, 71, 71, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc(sc1)C(=O)NCC(=O)N2CCCC2
[ 1, 71, 21, 71, 71, 12, 324, 21, 13, 39, 261, 51, 13, 298, 261, 51, 13, 50, 22, 39, 39, 39, 39, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)CNC(=O)COc1cccc(c1)OC
[ 1, 39, 39, 12, 39, 13, 277, 261, 51, 13, 299, 21, 71, 71, 71, 71, 12, 71, 21, 13, 265, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
C[C@H](C(=O)[O-])NC(=O)c1cc2ccccc2o1
[ 1, 39, 63, 39, 36, 44, 262, 39, 261, 51, 269, 51, 325, 264, 261, 51, 13, 71, 21, 71, 71, 22, 71, 71, 71, 71, 71, 22, 83, 21, 2, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccc(cc1)c2cc(on2)C(=O)N
[ 1, 266, 21, 71, 71, 71, 12, 71, 71, 21, 13, 71, 22, 71, 71, 12, 314, 22, 13, 39, 261, 51, 13, 50, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CCS(=O)(=O)CCNc1ccccc1
[ 1, 305, 261, 51, 285, 51, 13, 394, 21, 71, 71, 71, 71, 71, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccnc(c1)NS(=O)(=O)c2cccs2
[ 1, 71, 21, 292, 12, 71, 21, 13, 329, 261, 51, 285, 51, 13, 71, 22, 339, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1cc(c(c(c1)C)NC(=O)[C@H]2CCC(=O)N2)C
[ 1, 266, 21, 71, 71, 12, 71, 12, 71, 12, 71, 21, 13, 39, 13, 264, 261, 51, 269, 39, 36, 44, 65, 22, 39, 39, 39, 261, 51, 13, 50, 22, 13, 39, 2, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0 ]
Cc1cc(c(c(c1)C)NC(=O)[C@@H]2CCC(=O)N2)C
[ 1, 266, 21, 71, 71, 12, 71, 12, 71, 12, 71, 21, 13, 39, 13, 264, 261, 51, 269, 39, 263, 44, 65, 22, 39, 39, 39, 261, 51, 13, 50, 22, 13, 39, 2, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0 ]
CC[C@@H](CO)NC(=O)c1cccc(c1)Cl
[ 1, 39, 39, 63, 39, 263, 44, 262, 274, 13, 264, 261, 51, 13, 71, 21, 71, 71, 71, 71, 12, 71, 21, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC[C@H](CO)NC(=O)c1cccc(c1)Cl
[ 1, 39, 39, 63, 39, 36, 44, 262, 274, 13, 264, 261, 51, 13, 71, 21, 71, 71, 71, 71, 12, 71, 21, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cnc(nc1)NC(=O)c2ccc(cc2)F
[ 1, 71, 21, 280, 12, 267, 21, 13, 264, 261, 51, 13, 71, 22, 71, 71, 71, 12, 71, 71, 22, 13, 42, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cn1ccc(n1)C(=O)Nc2cccnc2
[ 1, 286, 21, 71, 71, 71, 12, 82, 21, 13, 39, 261, 51, 13, 284, 22, 313, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1cccc(c1)c2nc(no2)CC(=O)[O-]
[ 1, 266, 21, 71, 71, 71, 71, 12, 71, 21, 13, 71, 22, 267, 12, 320, 22, 13, 39, 39, 261, 51, 269, 51, 296, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1csc(n1)NC(=O)C[NH2+]CC(C)C
[ 1, 266, 21, 334, 12, 82, 21, 13, 264, 261, 51, 13, 39, 63, 270, 22, 271, 39, 39, 12, 39, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1csc(n1)NC(=O)C[NH2+]C2CC2
[ 1, 266, 21, 334, 12, 82, 21, 13, 264, 261, 51, 13, 39, 63, 270, 22, 271, 39, 22, 39, 39, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1c(sc(n1)NC(=O)C[NH2+]C2CC2)C
[ 1, 266, 21, 71, 12, 324, 12, 82, 21, 13, 264, 261, 51, 13, 39, 63, 270, 22, 271, 39, 22, 39, 39, 22, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)(C)[NH2+]CC(=O)Nc1nccs1
[ 1, 39, 39, 12, 39, 272, 39, 269, 270, 22, 271, 39, 39, 261, 51, 13, 284, 21, 376, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1c(nc(nc1N2CCC[NH2+]CC2)C)C
[ 1, 266, 21, 71, 12, 267, 12, 267, 21, 50, 22, 39, 39, 39, 63, 270, 22, 271, 39, 39, 22, 13, 39, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CCOc1ccc(cc1Cl)C[NH+]=C(N)N
[ 1, 323, 21, 71, 71, 71, 12, 71, 71, 21, 278, 13, 39, 63, 270, 404, 39, 12, 50, 13, 50, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CCOc1ccc(cc1Cl)C[NH+]=C(N)N
[ 1, 323, 21, 71, 71, 71, 12, 71, 71, 21, 278, 13, 39, 63, 270, 404, 39, 12, 50, 13, 50, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cn1c2ccccc2nc1NC(=O)C(F)F
[ 1, 286, 21, 71, 22, 71, 71, 71, 71, 71, 22, 267, 21, 264, 261, 51, 13, 39, 12, 42, 13, 42, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CCOC(=O)CCCn1c2ccccc2oc1=O
[ 1, 282, 261, 51, 13, 357, 21, 71, 22, 71, 71, 71, 71, 71, 22, 333, 21, 33, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc(ncc1Cl)NC(=O)C(F)F
[ 1, 71, 21, 71, 71, 12, 322, 21, 278, 13, 264, 261, 51, 13, 39, 12, 42, 13, 42, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccc2c(c1)cc(o2)C(=O)Nn3cnnc3
[ 1, 71, 21, 71, 71, 71, 22, 71, 12, 71, 21, 13, 71, 71, 12, 83, 22, 13, 39, 261, 51, 13, 555, 23, 422, 23, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccc(c(c1)NS(=O)(=O)C)O
[ 1, 266, 21, 71, 71, 71, 12, 71, 12, 71, 21, 13, 329, 261, 51, 285, 51, 13, 39, 13, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccc(c(c1)O)NS(=O)(=O)C
[ 1, 266, 21, 71, 71, 71, 12, 71, 12, 71, 21, 13, 51, 13, 329, 261, 51, 285, 51, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccc(c(c1)NC(=O)c2csnn2)O
[ 1, 71, 21, 71, 71, 71, 12, 71, 12, 71, 21, 13, 264, 261, 51, 13, 71, 22, 429, 22, 13, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccccc1N2CCN(CC2)C(=O)N
[ 1, 266, 21, 71, 71, 71, 71, 71, 21, 50, 22, 273, 12, 39, 39, 22, 13, 39, 261, 51, 13, 50, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccc(cc1)CNC(=O)N2CC[NH+](CC2)C
[ 1, 266, 21, 71, 71, 71, 12, 71, 71, 21, 13, 277, 261, 51, 13, 50, 22, 39, 39, 63, 270, 281, 39, 39, 22, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1cccc(c1)NC(=O)N2CC[NH+](CC2)C
[ 1, 266, 21, 71, 71, 71, 71, 12, 71, 21, 13, 264, 261, 51, 13, 50, 22, 39, 39, 63, 270, 281, 39, 39, 22, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC[C@@H](C)NC(=O)c1c(nc(s1)N)C
[ 1, 39, 39, 63, 39, 263, 44, 262, 39, 13, 264, 261, 51, 13, 71, 21, 71, 12, 267, 12, 87, 21, 13, 50, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC[C@H](C)NC(=O)c1c(nc(s1)N)C
[ 1, 39, 39, 63, 39, 36, 44, 262, 39, 13, 264, 261, 51, 13, 71, 21, 71, 12, 267, 12, 87, 21, 13, 50, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cscc1C[NH2+][C@H](CCC(=O)[O-])C(=O)[O-]
[ 1, 71, 21, 427, 21, 39, 63, 270, 22, 315, 39, 36, 44, 262, 39, 39, 39, 261, 51, 269, 51, 325, 39, 261, 51, 269, 51, 296, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc2c(c(c1)Cl)c(c[nH]2)CC(=O)N
[ 1, 71, 21, 71, 71, 22, 71, 12, 71, 12, 71, 21, 13, 278, 13, 71, 12, 71, 63, 279, 65, 22, 13, 39, 39, 261, 51, 13, 50, 2, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0 ]
C[C@H]1C[NH+](CCN1C(=O)C)Cc2ccccc2
[ 1, 39, 63, 39, 36, 44, 65, 21, 39, 63, 270, 281, 273, 21, 39, 261, 51, 13, 39, 13, 266, 22, 71, 71, 71, 71, 71, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
C[C@@H]1C[NH+](CCN1C(=O)C)Cc2ccccc2
[ 1, 39, 63, 39, 263, 44, 65, 21, 39, 63, 270, 281, 273, 21, 39, 261, 51, 13, 39, 13, 266, 22, 71, 71, 71, 71, 71, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccc2c(c1)nc(o2)C[NH+]3CCOCC3
[ 1, 71, 21, 71, 71, 71, 22, 71, 12, 71, 21, 13, 267, 12, 83, 22, 13, 39, 63, 270, 271, 23, 302, 23, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)(C)C(=O)CNC(=O)c1ccco1
[ 1, 39, 39, 12, 39, 272, 39, 13, 39, 261, 51, 13, 277, 261, 51, 13, 71, 21, 338, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1ccnc(c1)NC(=O)c2cnccn2
[ 1, 71, 21, 292, 12, 71, 21, 13, 264, 261, 51, 13, 71, 22, 375, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1cnc(cn1)C(=O)Nc2nnc(s2)C
[ 1, 266, 21, 280, 12, 275, 21, 13, 39, 261, 51, 13, 284, 22, 288, 12, 87, 22, 13, 39, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc(cc(c1)O)NC(=O)c2cnccn2
[ 1, 71, 21, 71, 71, 12, 71, 71, 12, 71, 21, 13, 51, 13, 264, 261, 51, 13, 71, 22, 375, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc(ccc1NC(=O)c2cnccn2)O
[ 1, 71, 21, 71, 71, 12, 71, 71, 71, 21, 264, 261, 51, 13, 71, 22, 375, 22, 13, 51, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)(C)C(=O)CNC(=O)c1cccnc1
[ 1, 39, 39, 12, 39, 272, 39, 13, 39, 261, 51, 13, 277, 261, 51, 13, 71, 21, 313, 21, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc(ncc1C(=O)NC[C@H]2CCCO2)Cl
[ 1, 71, 21, 71, 71, 12, 322, 21, 39, 261, 51, 13, 264, 63, 39, 36, 44, 65, 22, 306, 22, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc(ncc1C(=O)NC[C@@H]2CCCO2)Cl
[ 1, 71, 21, 71, 71, 12, 322, 21, 39, 261, 51, 13, 264, 63, 39, 263, 44, 65, 22, 306, 22, 13, 278, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(=O)c1cc2c(cc1NC(=O)C3CC3)OCO2
[ 1, 39, 39, 261, 51, 13, 71, 21, 71, 71, 22, 71, 12, 71, 71, 21, 264, 261, 51, 13, 39, 23, 39, 39, 23, 13, 381, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
C1CCN(CC1)C(=O)CSC2=NCCS2
[ 1, 39, 21, 273, 12, 39, 39, 21, 13, 39, 261, 51, 13, 353, 22, 33, 437, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
c1cc2c(cc1CCNC(=O)C3CC3)OCO2
[ 1, 71, 21, 71, 71, 22, 71, 12, 71, 71, 21, 301, 261, 51, 13, 39, 23, 39, 39, 23, 13, 381, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC(C)C(=O)NCCc1ccc2c(c1)OCO2
[ 1, 39, 39, 12, 39, 13, 39, 261, 51, 13, 358, 21, 71, 71, 71, 22, 71, 12, 71, 21, 13, 381, 22, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]