ID
stringlengths 15
15
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stringlengths 2
433
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stringlengths 27
27
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15
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int64 0
11.8k
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stringclasses 1
value | CVfold
float64 0
4
⌀ | NR-AhR
float64 0
1
⌀ | NR-AR
float64 0
1
⌀ | NR-AR-LBD
float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ARE
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00248704-02
|
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
|
LKDRXBCSQODPBY-VANKVMQKSA-N
|
NCGC00248704-02
| 400
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00247988-03
|
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
|
DGQLVPJVXFOQEV-JNVSTXMASA-N
|
NCGC00247988-03
| 401
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00344522-01
|
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
PHOQVHQSTUBQQK-SQOUGZDYSA-N
|
NCGC00344522-01
| 402
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00274085-01
|
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O
|
YDDUMTOHNYZQPO-GCBRTHAASA-N
|
NCGC00274085-01
| 403
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263558-01
|
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
|
QADHLRWLCPCEKT-LOVVWNRFSA-N
|
NCGC00263558-01
| 404
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00016372-07
|
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
|
XMVJITFPVVRMHC-UHFFFAOYSA-N
|
NCGC00016372-07
| 405
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164502-02
|
NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1
|
AJSKOLZKIUMPPG-UHFFFAOYSA-N
|
NCGC00164502-02
| 406
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00181154-03
|
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
|
FUUFQLXAIUOWML-UHFFFAOYSA-N
|
NCGC00181154-03
| 407
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00249928-01
|
CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC
|
DTEMJWLYSQBXEL-FHLCVKDKSA-N
|
NCGC00249928-01
| 408
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167468-02
|
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
|
FEJKLNWAOXSSNR-UHFFFAOYSA-N
|
NCGC00167468-02
| 409
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00168776-03
|
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
|
WHBIGIKBNXZKFE-UHFFFAOYSA-N
|
NCGC00168776-03
| 410
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015437-17
|
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
|
YMTINGFKWWXKFG-UHFFFAOYSA-N
|
NCGC00015437-17
| 411
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179573-03
|
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
|
GUHPRPJDBZHYCJ-UHFFFAOYSA-N
|
NCGC00179573-03
| 412
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00319023-01
|
[H][C@@]1(CC(=O)O)Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(C)C1=O
|
PYZOVVQJTLOHDG-FQEVSTJZSA-N
|
NCGC00319023-01
| 413
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160663-03
|
CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
|
PPQZABOURJVKNI-UHFFFAOYSA-N
|
NCGC00160663-03
| 414
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00018097-06
|
CCC(=O)c1ccc(O)cc1
|
RARSHUDCJQSEFJ-UHFFFAOYSA-N
|
NCGC00018097-06
| 415
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160678-03
|
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21
|
UBAJTZKNDCEGKL-UHFFFAOYSA-N
|
NCGC00160678-03
| 416
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016523-05
|
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
|
FFINMCNLQNTKLU-UHFFFAOYSA-N
|
NCGC00016523-05
| 417
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160366-02
|
O=C(CS)Nc1ccccc1
|
DLVKRCGYGJZXFK-UHFFFAOYSA-N
|
NCGC00160366-02
| 418
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00015467-20
|
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
|
ZNNLBTZKUZBEKO-UHFFFAOYSA-N
|
NCGC00015467-20
| 419
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166141-06
|
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
|
GVNWHCVWDRNXAZ-BTJKTKAUSA-N
|
NCGC00166141-06
| 420
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182549-02
|
O=C(O)/C=C\C(=O)O.[H][C@@](COC)(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C
|
GXINKQQWHLIBJA-RMXADNEASA-N
|
NCGC00182549-02
| 421
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253632-01
|
[H][C@@](Oc1nc(OC)cc(OC)n1)(C(=O)O)C(OC)(c1ccccc1)c1ccccc1
|
FEJVSJIALLTFRP-LJQANCHMSA-N
|
NCGC00253632-01
| 422
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00023699-09
|
[H][C@]12SCC(COC(C)=O)=C(C(=O)O)N1C(=O)[C@@]2([H])NC(=O)Cc1cccs1
|
XIURVHNZVLADCM-IUODEOHRSA-N
|
NCGC00023699-09
| 423
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00183876-03
|
CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.[H]C(C(=O)O)=C([H])C(=O)O
|
VCMJCVGFSROFHV-PFEQFJNWSA-N
|
NCGC00183876-03
| 424
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00094989-04
|
O=C(O)c1cc(=O)c2ccccc2o1
|
RVMGXWBCQGAWBR-UHFFFAOYSA-N
|
NCGC00094989-04
| 425
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160452-02
|
Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1
|
SJCRQMUYEQHNTC-UHFFFAOYSA-N
|
NCGC00160452-02
| 426
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016032-11
|
O=C(O)CCCCC1CCSS1
|
AGBQKNBQESQNJD-UHFFFAOYSA-N
|
NCGC00016032-11
| 427
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253593-01
|
Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
|
FZGVEKPRDOIXJY-UHFFFAOYSA-N
|
NCGC00253593-01
| 428
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262961-01
|
[H][C@](N)(CCCCN)C(=O)OC(COc1cccc2oc(C(=O)OCC)cc(=O)c12)COc1cccc2oc(C(=O)OCC)cc(=O)c12
|
NGJJDHCBOKNREV-FQEVSTJZSA-N
|
NCGC00262961-01
| 429
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016362-05
|
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1
|
MAFMQEKGGFWBAB-UHFFFAOYSA-N
|
NCGC00016362-05
| 430
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00024427-05
|
[H][C@]12Cc3ccc(O)c4c3[C@@]3(CCN1CC1CC1)[C@@H](O4)C(=O)CC[C@]32O
|
DQCKKXVULJGBQN-XFWGSAIBSA-N
|
NCGC00024427-05
| 431
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164632-02
|
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@H](C)[C@@]21[H]
|
WZDGZWOAQTVYBX-XOINTXKNSA-N
|
NCGC00164632-02
| 432
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00095165-07
|
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
|
AOCCBINRVIKJHY-UHFFFAOYSA-N
|
NCGC00095165-07
| 433
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00094918-07
|
O=C1NS(=O)(=O)c2ccccc21
|
CVHZOJJKTDOEJC-UHFFFAOYSA-N
|
NCGC00094918-07
| 434
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00093802-06
|
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
|
FMGSKLZLMKYGDP-USOAJAOKSA-N
|
NCGC00093802-06
| 435
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159416-04
|
[H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
|
NPAGDVCDWIYMMC-IZPLOLCNSA-N
|
NCGC00159416-04
| 436
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179669-04
|
[H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C
|
VIKNJXKGJWUCNN-XGXHKTLJSA-N
|
NCGC00179669-04
| 437
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159349-05
|
[H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(CC)[C@@]2([H])CC[C@@]1(O)C#C
|
WWYNJERNGUHSAO-XUDSTZEESA-N
|
NCGC00159349-05
| 438
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015162-10
|
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
|
QWCRAEMEVRGPNT-UHFFFAOYSA-N
|
NCGC00015162-10
| 439
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00274069-01
|
[H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)CCc3ccccc3)CC[C@@]21[H]
|
UBWXUGDQUBIEIZ-QNTYDACNSA-N
|
NCGC00274069-01
| 440
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00178754-06
|
COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
|
GJOHLWZHWQUKAU-UHFFFAOYSA-N
|
NCGC00178754-06
| 441
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015256-12
|
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
|
QKICWELGRMTQCR-UHFFFAOYSA-N
|
NCGC00015256-12
| 442
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160410-02
|
O=S(=O)(O)c1cc(I)c(O)c2ncccc12
|
ZBJWWKFMHOAPNS-UHFFFAOYSA-N
|
NCGC00160410-02
| 443
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00249610-02
|
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
|
OHPVYKXTRACOSQ-UHFFFAOYSA-N
|
NCGC00249610-02
| 444
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00261976-01
|
[H][C@@]1(C(=O)O)CCCN1C(=O)[C@]([H])(CCCCN)NC(=O)[C@]([H])(CC(=O)O)NC(=O)[C@]([H])(CO)NC(C)=O
|
HJDRXEQUFWLOGJ-AJNGGQMLSA-N
|
NCGC00261976-01
| 445
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00188943-03
|
O=C(O)c1cc(O)nc(O)n1
|
PXQPEWDEAKTCGB-UHFFFAOYSA-N
|
NCGC00188943-03
| 446
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00018107-05
|
O=C(O)c1ccccc1S
|
NBOMNTLFRHMDEZ-UHFFFAOYSA-N
|
NCGC00018107-05
| 447
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00014711-14
|
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
|
OFPXSFXSNFPTHF-UHFFFAOYSA-N
|
NCGC00014711-14
| 448
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00249896-01
|
CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1
|
YMJMZFPZRVMNCH-FMIVXFBMSA-N
|
NCGC00249896-01
| 449
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015716-09
|
CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
|
PTGXAUBQBSGPKF-UHFFFAOYSA-N
|
NCGC00015716-09
| 450
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00142580-05
|
Cc1ncc(CO)c(C=O)c1O
|
RADKZDMFGJYCBB-UHFFFAOYSA-N
|
NCGC00142580-05
| 451
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00017245-10
|
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
|
AFSDNFLWKVMVRB-UHFFFAOYSA-N
|
NCGC00017245-10
| 452
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262952-01
|
Cc1cc(O)c(C)c(C)c1O
|
AUFZRCJENRSRLY-UHFFFAOYSA-N
|
NCGC00262952-01
| 453
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091125-07
|
O=C(O)c1cc(O)c(O)c(O)c1
|
LNTHITQWFMADLM-UHFFFAOYSA-N
|
NCGC00091125-07
| 454
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166043-02
|
COc1cc(O)cc(O)c1
|
HDVRLUFGYQYLFJ-UHFFFAOYSA-N
|
NCGC00166043-02
| 455
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016043-08
|
N#CC(C#N)=Cc1ccc(O)c(O)c1
|
VTJXFTPMFYAJJU-UHFFFAOYSA-N
|
NCGC00016043-08
| 456
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159376-04
|
COC(=O)c1ccc(O)cc1
|
LXCFILQKKLGQFO-UHFFFAOYSA-N
|
NCGC00159376-04
| 457
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00015444-07
|
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
|
TVURRHSHRRELCG-UHFFFAOYSA-N
|
NCGC00015444-07
| 458
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00344531-01
|
N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1
|
QXWYKJLNLSIPIN-YUMQZZPRSA-N
|
NCGC00344531-01
| 459
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00017331-08
|
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
|
PFTAWBLQPZVEMU-UKRRQHHQSA-N
|
NCGC00017331-08
| 460
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167522-02
|
O=S(=O)(O)O.Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O
|
GTDCHGNGVGRHQY-UHFFFAOYSA-N
|
NCGC00167522-02
| 461
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091470-05
|
CC=Cc1ccc(O)c(OC)c1
|
BJIOGJUNALELMI-UHFFFAOYSA-N
|
NCGC00091470-05
| 462
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091449-10
|
C=CCc1ccc(O)c(OC)c1
|
RRAFCDWBNXTKKO-UHFFFAOYSA-N
|
NCGC00091449-10
| 463
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016089-06
|
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
|
RGOVYLWUIBMPGK-UHFFFAOYSA-N
|
NCGC00016089-06
| 464
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091390-04
|
COc1ccc(O)cc1
|
NWVVVBRKAWDGAB-UHFFFAOYSA-N
|
NCGC00091390-04
| 465
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00184998-02
|
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
|
RYBJORHCUPVNMB-UHFFFAOYSA-N
|
NCGC00184998-02
| 466
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262913-01
|
O=C1CCCc2c(O)cccc21
|
YPPZCRZRQHFRBH-UHFFFAOYSA-N
|
NCGC00262913-01
| 467
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253639-01
|
Oc1cccc2[nH]ccc12
|
NLMQHXUGJIAKTH-UHFFFAOYSA-N
|
NCGC00253639-01
| 468
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091019-08
|
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
UREBDLICKHMUKA-DVTGEIKXSA-N
|
NCGC00091019-08
| 469
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00023193-06
|
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
YNDXUCZADRHECN-JNQJZLCISA-N
|
NCGC00023193-06
| 470
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00023648-04
|
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@]1(C)[C@@H](C(=O)CO)[C@H](C)C[C@@]21[H]
|
VWVSBHGCDBMOOT-IIEHVVJPSA-N
|
NCGC00023648-04
| 471
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160479-02
|
O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
|
KRMKBOUUDPUIDK-UHFFFAOYSA-N
|
NCGC00160479-02
| 472
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179034-07
|
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
|
YBVNFKZSMZGRAD-UHFFFAOYSA-N
|
NCGC00179034-07
| 473
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00095843-01
|
[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2
|
REJLGAUYTKNVJM-SGXCCWNXSA-N
|
NCGC00095843-01
| 474
|
training
| null | null | 0
| null | null | null | 1
| null | null | null | null | null | null |
NCGC00255644-01
|
CC(=O)O.[H][C@@]12CCc3cc(C(C)C)ccc3[C@@]1(C)CCC[C@@]2(C)CN
|
BFAQRUGPWJVQDA-WFBUOHSLSA-N
|
NCGC00255644-01
| 475
|
training
| null | 0
| 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00188863-02
|
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
|
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
|
NCGC00188863-02
| 476
|
training
| null | null | null | null | null | null | null | null | 0
| null | 1
| null | null |
NCGC00163135-01
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.Cl
|
MHOSUIMBPQVOEU-UHFFFAOYSA-N
|
NCGC00163135-01
| 477
|
training
| null | null | 0
| null | null | null | 0
| null | null | null | null | null | null |
NCGC00094424-01
|
COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2.Cl
|
DTCZZBVPTHVXFA-OSMRDGEFSA-N
|
NCGC00094424-01
| 478
|
training
| null | null | 0
| null | null | null | 0
| null | null | null | null | null | null |
NCGC00181002-01
|
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
|
QANQWUQOEJZMLL-PKLMIRHRSA-N
|
NCGC00181002-01
| 479
|
training
| null | 0
| 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00165865-01
|
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
|
MDLAAYDRRZXJIF-UHFFFAOYSA-N
|
NCGC00165865-01
| 480
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00095025-01
|
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.[H]/C(C(=O)O)=C(\[H])C(=O)O
|
JDZOTSLZMQDFLG-BTJKTKAUSA-N
|
NCGC00095025-01
| 481
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00094815-05
|
Oc1c(Br)cc(Br)c2cccnc12
|
ZDASUJMDVPTNTF-UHFFFAOYSA-N
|
NCGC00094815-05
| 482
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00164506-02
|
Cc1ccc(O)c2ncccc12
|
RPVGLMKJGQMQSN-UHFFFAOYSA-N
|
NCGC00164506-02
| 483
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00095303-04
|
Oc1ccc(Cl)c2cccnc12
|
CTQMJYWDVABFRZ-UHFFFAOYSA-N
|
NCGC00095303-04
| 484
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00255209-01
|
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
|
JBIROUFYLSSYDX-UHFFFAOYSA-M
|
NCGC00255209-01
| 485
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00167436-01
|
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
|
ZKFQEACEUNWPMT-UHFFFAOYSA-N
|
NCGC00167436-01
| 486
|
training
| null | 0
| 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00260005-01
|
CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1
|
FMUYQRFTLHAARI-UHFFFAOYSA-N
|
NCGC00260005-01
| 487
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00167576-01
|
CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1.Cl
|
KIPFVRHNAAZJOD-UHFFFAOYSA-N
|
NCGC00167576-01
| 488
|
training
| null | null | 0
| null | null | null | 0
| null | null | null | null | null | null |
NCGC00164543-02
|
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl.Cl
|
LOGVKVSFYBBUAJ-UHFFFAOYSA-N
|
NCGC00164543-02
| 489
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162149-07
|
Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O
|
GVSJQNRGSCOSNJ-KBHRXELFSA-N
|
NCGC00162149-07
| 490
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00161831-02
|
Cl.[H][C@]1([C@@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CCCCN1
|
WESWYMRNZNDGBX-YLCXCWDSSA-N
|
NCGC00161831-02
| 491
|
training
| null | null | 0
| null | null | 1
| null | null | null | null | null | null | null |
NCGC00254013-01
|
CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1.Cl
|
WOWWMEJZBIHYNI-UHFFFAOYSA-N
|
NCGC00254013-01
| 492
|
training
| null | 0
| 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00024665-10
|
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
|
RLJFTICUTYVZDG-UHFFFAOYSA-N
|
NCGC00024665-10
| 493
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00241108-04
|
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
|
RITAVMQDGBJQJZ-FMIVXFBMSA-N
|
NCGC00241108-04
| 494
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00091441-01
|
[H][C@@]12CC=C3CC(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])N3C[C@@H](C)CC[C@]3([H])[C@@H](C)[C@]12[H]
|
ZGVSETXHNHBTRK-WWELWOLRSA-N
|
NCGC00091441-01
| 495
|
training
| null | null | 0
| null | null | null | null | 0
| null | null | null | null | null |
NCGC00242506-02
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
|
GXJABQQUPOEUTA-RDJZCZTQSA-N
|
NCGC00242506-02
| 496
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00164486-04
|
COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
|
DHKKONBXGAAFTB-UHFFFAOYSA-N
|
NCGC00164486-04
| 497
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00258363-01
|
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
|
RJELOMHXBLDMDB-UHFFFAOYSA-M
|
NCGC00258363-01
| 498
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | 1
| null |
NCGC00166288-01
|
CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
|
VZBILKJHDPEENF-UHFFFAOYSA-M
|
NCGC00166288-01
| 499
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | 1
|
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