ID stringlengths 15 15 | smiles stringlengths 2 433 | inchikey stringlengths 27 27 | sdftitle stringlengths 15 15 | order int64 0 11.8k | set 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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