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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00249613-02 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | BLMPQMFVWMYDKT-NZTKNTHTSA-N | NCGC00249613-02 | 500 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00093704-12 | [H][C@]1([C@H](O)[C@H](C)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | PMATZTZNYRCHOR-CGLBZJNRSA-N | NCGC00093704-12 | 501 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00274060-01 | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | RAGOYPUPXAKGKH-AGDNISCASA-N | NCGC00274060-01 | 502 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167465-02 | [H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](O)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C | LWQQLNNNIPYSNX-UROSTWAQSA-N | NCGC00167465-02 | 503 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00016642-04 | CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | BTFMCMVEUCGQDX-UHFFFAOYSA-N | NCGC00016642-04 | 504 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091050-09 | CC(=O)[O][Hg][c]1ccccc1 | XEBWQGVWTUSTLN-UHFFFAOYSA-M | NCGC00091050-09 | 505 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00253624-01 | CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1 | KLLIVCPQDTYMLC-UHFFFAOYSA-N | NCGC00253624-01 | 506 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00263529-01 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | GKQPCPXONLDCMU-CCEZHUSRSA-N | NCGC00263529-01 | 507 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00094381-06 | Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1 | WUWDLXZGHZSWQZ-UHFFFAOYSA-N | NCGC00094381-06 | 508 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015243-10 | Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 | DNFMJYXRIMLMBZ-UHFFFAOYSA-N | NCGC00015243-10 | 509 | training | 2 | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00254071-01 | CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.Cl | KXZHIBIURCLFBV-FSRHSHDFSA-N | NCGC00254071-01 | 510 | training | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00015851-10 | CNCCCC1c2ccccc2C=Cc2ccccc21.Cl | OGQDIIKRQRZXJH-UHFFFAOYSA-N | NCGC00015851-10 | 511 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015340-14 | CNCCCN1c2ccccc2CCc2ccccc21.Cl | XAEWZDYWZHIUCT-UHFFFAOYSA-N | NCGC00015340-14 | 512 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018271-07 | CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | WEUCDJCFJHYFRL-UHFFFAOYSA-N | NCGC00018271-07 | 513 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00179625-03 | CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O | QPMDKXBBAVQDCB-UHFFFAOYSA-N | NCGC00179625-03 | 514 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00260082-01 | CS(=O)(=O)O.[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@H](C(=O)NC(C)(C)C)C2 | IRHXGOXEBNJUSN-YOXDLBRISA-N | NCGC00260082-01 | 515 | training | null | null | 0 | null | null | null | null | null | null | null | null | 1 | null |
NCGC00249929-01 | CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 | VWOIKFDZQQLJBJ-DTQAZKPQSA-N | NCGC00249929-01 | 516 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00018102-12 | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 | SMANXXCATUTDDT-QPJJXVBHSA-N | NCGC00018102-12 | 517 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167507-04 | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | BCFGMOOMADDAQU-UHFFFAOYSA-N | NCGC00167507-04 | 518 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00181330-02 | N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1 | XQCFHQBGMWUEMY-UHFFFAOYSA-N | NCGC00181330-02 | 519 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00166115-02 | CCCCCCCCCCCC(=O)[O][Sn]([CH2]CCC)([CH2]CCC)[O]C(=O)CCCCCCCCCCC | UKLDJPRMSDWDSL-UHFFFAOYSA-L | NCGC00166115-02 | 520 | training | 1 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00256632-01 | CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-] | XRWMGCFJVKDVMD-UHFFFAOYSA-M | NCGC00256632-01 | 521 | training | null | null | 0 | null | null | null | null | null | 1 | null | null | null | null |
NCGC00256767-01 | CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-] | VUFOSBDICLTFMS-UHFFFAOYSA-M | NCGC00256767-01 | 522 | training | null | 0 | 0 | null | 1 | null | null | null | null | null | null | null | null |
NCGC00257992-01 | CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] | VBIIFPGSPJYLRR-UHFFFAOYSA-M | NCGC00257992-01 | 523 | training | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00255508-01 | Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C.[Cl-] | WYWSKWZUWZLELX-UHFFFAOYSA-M | NCGC00255508-01 | 524 | training | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00016526-07 | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] | VKJGBAJNNALVAV-UHFFFAOYSA-M | NCGC00016526-07 | 525 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00166288-02 | CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-] | VZBILKJHDPEENF-UHFFFAOYSA-M | NCGC00166288-02 | 526 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00161636-02 | O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I.[Na+].[Na+] | CWHBCTLVWOCMPQ-UHFFFAOYSA-L | NCGC00161636-02 | 527 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00178879-04 | C[CH2][Hg][S]c1ccccc1C(=O)[O-].[Na+] | RTKIYNMVFMVABJ-UHFFFAOYSA-L | NCGC00178879-04 | 528 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00159481-03 | CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1 | GFWRVVCDTLRWPK-KPKJPENVSA-N | NCGC00159481-03 | 529 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00258135-01 | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F | WYNCDLDEWVNKJX-UHFFFAOYSA-M | NCGC00258135-01 | 530 | training | 0 | null | 0 | null | null | null | null | null | null | null | null | 1 | null |
NCGC00162150-04 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | KJEBULYHNRNJTE-DHZHZOJOSA-N | NCGC00162150-04 | 531 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00161422-04 | CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.Cl.Cl | RFXGEKWBTCMDAW-UHFFFAOYSA-N | NCGC00161422-04 | 532 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00094881-07 | Cl.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 | CEUMONXVSJOJIH-UHFFFAOYSA-N | NCGC00094881-07 | 533 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00253704-01 | COC(=O)c1nc(Cl)c(Cl)nc1N | USYMCUGEGUFUBI-UHFFFAOYSA-N | NCGC00253704-01 | 534 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00159325-05 | Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | JAUOIFJMECXRGI-UHFFFAOYSA-N | NCGC00159325-05 | 535 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00258955-01 | N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 | GHXZTYHSJHQHIJ-UHFFFAOYSA-N | NCGC00258955-01 | 536 | training | null | 0 | 1 | null | null | null | null | null | null | null | null | null | null |
NCGC00257242-01 | N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 | GHXZTYHSJHQHIJ-UHFFFAOYSA-N | NCGC00257242-01 | 537 | training | null | null | 0 | null | null | null | null | null | 1 | null | null | null | null |
NCGC00015264-13 | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | GDLIGKIOYRNHDA-UHFFFAOYSA-N | NCGC00015264-13 | 538 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160514-02 | COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O | JGPMMRGNQUBGND-UHFFFAOYSA-N | NCGC00160514-02 | 539 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253672-01 | [H][C@]1(O)C(=O)Nc2ccccc2S[C@@]1([H])c1ccc(OC)cc1 | LHBHZALHFIQJGJ-CABCVRRESA-N | NCGC00253672-01 | 540 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263538-01 | CS(=O)(=O)O.[H][C@@]12CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@]1([H])[C@H]2N | DYNZICQDCVYXFW-AHZSKCOESA-N | NCGC00263538-01 | 541 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00258304-01 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.F[P-](F)(F)(F)(F)F | WCKLETBLOAOZDE-UHFFFAOYSA-N | NCGC00258304-01 | 542 | training | 3 | null | 0 | null | null | null | null | null | null | null | null | 1 | null |
NCGC00159337-04 | O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | XPOQHMRABVBWPR-ZDUSSCGKSA-N | NCGC00159337-04 | 543 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00159455-09 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | XGALLCVXEZPNRQ-UHFFFAOYSA-N | NCGC00159455-09 | 544 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00186465-04 | NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1 | ULDXWLCXEDXJGE-UHFFFAOYSA-N | NCGC00186465-04 | 545 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253752-01 | Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2 | SRIOCKJKFXAKHK-UHFFFAOYSA-N | NCGC00253752-01 | 546 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00090774-05 | CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 | YQNQNVDNTFHQSW-UHFFFAOYSA-N | NCGC00090774-05 | 547 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00254000-01 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | FQZYTYWMLGAPFJ-OQKDUQJOSA-N | NCGC00254000-01 | 548 | training | 4 | 0 | 0 | null | 1 | null | null | null | null | null | null | null | null |
NCGC00167832-06 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=C(O)C(O)C(O)C(=O)O | WWXYYTOHUGNKSA-UHFFFAOYSA-N | NCGC00167832-06 | 549 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159478-04 | O=C(Oc1cccc2cccnc12)c1ccccc1 | BHKPHCKISVSDGV-UHFFFAOYSA-N | NCGC00159478-04 | 550 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00344583-01 | O=S(=O)(O)O.[H][C@@]12N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@H]5C[N@@](CCc6c4[nH]c4ccccc64)C[C@](O)(CC)C5)cc3[C@@]13CCN1CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@]13[H] | KDQAABAKXDWYSZ-PNYVAJAMSA-N | NCGC00344583-01 | 551 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00091288-05 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | AUNGANRZJHBGPY-SCRDCRAPSA-N | NCGC00091288-05 | 552 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00013679-06 | Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O | ANUSOIHIIPAHJV-UHFFFAOYSA-N | NCGC00013679-06 | 553 | training | null | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00259558-01 | CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-] | AKUNSPZHHSNFFX-UHFFFAOYSA-M | NCGC00259558-01 | 554 | training | null | null | 0 | null | null | null | null | null | null | null | null | 1 | null |
NCGC00257372-01 | CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-] | AKUNSPZHHSNFFX-UHFFFAOYSA-M | NCGC00257372-01 | 555 | training | null | null | 0 | null | null | null | null | null | null | null | null | 1 | null |
NCGC00258251-01 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Cl-] | JCQGIZYNVAZYOH-UHFFFAOYSA-M | NCGC00258251-01 | 556 | training | null | null | 0 | null | null | null | null | null | null | null | null | 1 | null |
NCGC00167496-03 | CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-] | CXKWCBBOMKCUKX-UHFFFAOYSA-M | NCGC00167496-03 | 557 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00179431-03 | [H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]21C.[Na+].[Na+] | BQENDLAVTKRQMS-SBBGFIFASA-L | NCGC00179431-03 | 558 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00263922-02 | Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 | UQAVIASOPREUIT-VQIWEWKSSA-N | NCGC00263922-02 | 559 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164582-02 | CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | RBBWCVQDXDFISW-UHFFFAOYSA-N | NCGC00164582-02 | 560 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00025125-18 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | IAKHMKGGTNLKSZ-INIZCTEOSA-N | NCGC00025125-18 | 561 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00022398-05 | [H][C@@]12C[C@@]3([H])OC(C)(C)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@@]21C | WJOHZNCJWYWUJD-IUGZLZTKSA-N | NCGC00022398-05 | 562 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00241104-02 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | MVCOAUNKQVWQHZ-UHFFFAOYSA-N | NCGC00241104-02 | 563 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181306-04 | [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O)C3(C)C | ZDZOTLJHXYCWBA-VCVYQWHSSA-N | NCGC00181306-04 | 564 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164576-04 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | KJHKTHWMRKYKJE-SUGCFTRWSA-N | NCGC00164576-04 | 565 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00016737-04 | COc1cc(C)nc(-n2nc(C)cc2OC)n1 | RHAXSHUQNIEUEY-UHFFFAOYSA-N | NCGC00016737-04 | 566 | training | null | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00016705-10 | Cc1c(Cl)cccc1Nc1ccccc1C(=O)O | YEZNLOUZAIOMLT-UHFFFAOYSA-N | NCGC00016705-10 | 567 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00164329-03 | CCCCCCCC/C=C\CCCCCCCCN | QGLWBTPVKHMVHM-KTKRTIGZSA-N | NCGC00164329-03 | 568 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00256637-01 | Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 | WJLVQTJZDCGNJN-UHFFFAOYSA-N | NCGC00256637-01 | 569 | training | null | null | 0 | null | null | null | null | null | 1 | null | null | null | null |
NCGC00016012-12 | CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl | FTNWXGFYRHWUKG-UHFFFAOYSA-N | NCGC00016012-12 | 570 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164567-02 | Cl.[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(c3nsc4ccccc34)CC1)C2=O | HIZFAPMOZFYELI-GNXQHMNLSA-N | NCGC00164567-02 | 571 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00016260-13 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | AVOLMBLBETYQHX-UHFFFAOYSA-N | NCGC00016260-13 | 572 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00015251-13 | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | VNFPBHJOKIVQEB-UHFFFAOYSA-N | NCGC00015251-13 | 573 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00178521-03 | ClCCN(CCCl)CCCl | FDAYLTPAFBGXAB-UHFFFAOYSA-N | NCGC00178521-03 | 574 | training | 0 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015608-11 | CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | RDOIQAHITMMDAJ-UHFFFAOYSA-N | NCGC00015608-11 | 575 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00163233-01 | [H][C@@]12C[C@@]([H])(C/C=C(\C)[C@@H](O[C@@]3([H])C[C@H](OC)[C@@H](O[C@@]4([H])C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O1)[C@]34O)O[C@@]1(CC[C@H](C)[C@@]([H])([C@@H](C)CC)O1)C2 | AZSNMRSAGSSBNP-XPNPUAGNSA-N | NCGC00163233-01 | 576 | training | null | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null |
NCGC00261969-01 | CS(=O)(=O)O.[H][C@]12CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@]1([H])[C@]2(C)NC(=O)[C@H](C)NC(=O)[C@H](C)N | GVURNPFMBXMODZ-PWDIQFBWSA-N | NCGC00261969-01 | 577 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015428-15 | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | RTHCYVBBDHJXIQ-UHFFFAOYSA-N | NCGC00015428-15 | 578 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263564-01 | C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 | WHXMKTBCFHIYNQ-SECBINFHSA-N | NCGC00263564-01 | 579 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160546-02 | Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12 | KULDXINYXFTXMO-UHFFFAOYSA-N | NCGC00160546-02 | 580 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167536-03 | Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 | CSSQVOKOWWIUCX-UHFFFAOYSA-N | NCGC00167536-03 | 581 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00018098-07 | Oc1c(I)cc(I)c2cccnc12 | UXZFQZANDVDGMM-UHFFFAOYSA-N | NCGC00018098-07 | 582 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00262933-01 | O=Cc1ccc(O)c(O)c1O | CRPNQSVBEWWHIJ-UHFFFAOYSA-N | NCGC00262933-01 | 583 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00018200-12 | O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | KJFMBFZCATUALV-UHFFFAOYSA-N | NCGC00018200-12 | 584 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091387-08 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-] | ZMMJGEGLRURXTF-UHFFFAOYSA-N | NCGC00091387-08 | 585 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00258581-01 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-] | QBVXKDJEZKEASM-UHFFFAOYSA-M | NCGC00258581-01 | 586 | training | null | null | 0 | null | 1 | null | null | null | null | null | null | 1 | null |
NCGC00258130-01 | CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-] | QVBRLOSUBRKEJW-UHFFFAOYSA-M | NCGC00258130-01 | 587 | training | null | null | 0 | null | 1 | null | null | null | null | null | null | 1 | null |
NCGC00023217-08 | Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+] | QHJLLDJTVQAFAN-UHFFFAOYSA-M | NCGC00023217-08 | 588 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00095304-05 | O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 | PLHJDBGFXBMTGZ-WEVVVXLNSA-N | NCGC00095304-05 | 589 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00253655-01 | CC1(C)OC(=O)Nc2ccc(Br)cc21 | JRXGULDSFFLUAO-UHFFFAOYSA-N | NCGC00253655-01 | 590 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253650-01 | [H][C@]1(O)[C@@]([H])(O)[C@]([H])(n2cnc3c(NCC=C(C)C)ncnc32)O[C@]1([H])CO | USVMJSALORZVDV-SDBHATRESA-N | NCGC00253650-01 | 591 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015560-12 | c1ccc2c(c1)OCC(C1=NCCN1)O2 | HPMRFMKYPGXPEP-UHFFFAOYSA-N | NCGC00015560-12 | 592 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00018187-09 | C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | DERZBLKQOCDDDZ-JLHYYAGUSA-N | NCGC00018187-09 | 593 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00177971-03 | [H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@@](C)(C=C)CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C | OHCQJHSOBUTRHG-KGGHGJDLSA-N | NCGC00177971-03 | 594 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249886-01 | [H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | HUMXXHTVHHLNRO-KAJVQRHHSA-N | NCGC00249886-01 | 595 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00161599-09 | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | GXPHKUHSUJUWKP-UHFFFAOYSA-N | NCGC00161599-09 | 596 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00262931-01 | Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 | WRNXUQJJCIZICJ-UHFFFAOYSA-N | NCGC00262931-01 | 597 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164547-06 | COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 | YEEZWCHGZNKEEK-UHFFFAOYSA-N | NCGC00164547-06 | 598 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00253626-01 | Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | VQJHOPSWBGJHQS-UHFFFAOYSA-N | NCGC00253626-01 | 599 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
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