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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00094819-07 | CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 | DTOUUUZOYKYHEP-UHFFFAOYSA-N | NCGC00094819-07 | 600 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00095122-05 | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | YOSHYTLCDANDAN-UHFFFAOYSA-N | NCGC00095122-05 | 601 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263561-01 | [H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)CCCCCCCCC)CC[C@@]21[H] | JKWKMORAXJQQSR-MOPIKTETSA-N | NCGC00263561-01 | 602 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091616-03 | CCOc1ccccc1C(N)=O | SBNKFTQSBPKMBZ-UHFFFAOYSA-N | NCGC00091616-03 | 603 | training | 4 | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00179250-03 | CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl | WANGFTDWOFGECH-UHFFFAOYSA-N | NCGC00179250-03 | 604 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015799-06 | CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl | FHIKZROVIDCMJA-UHFFFAOYSA-N | NCGC00015799-06 | 605 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018296-07 | Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl | VCTHNOIYJIXQLV-UHFFFAOYSA-N | NCGC00018296-07 | 606 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00161419-05 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.Cl.Cl.Cl | ZNJRHEVYOYMEHR-UHFFFAOYSA-N | NCGC00161419-05 | 607 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00177979-05 | CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl | YEJAJYAHJQIWNU-UHFFFAOYSA-N | NCGC00177979-05 | 608 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178854-03 | Cl.[H][C@@]12Cc3c(N(C)C)ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2 | GLMUAFMGXXHGLU-VQAITOIOSA-N | NCGC00178854-03 | 609 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015095-15 | CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl | KFYRPLNVJVHZGT-UHFFFAOYSA-N | NCGC00015095-15 | 610 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00013841-09 | CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl | VXEAYBOGHINOKW-UHFFFAOYSA-N | NCGC00013841-09 | 611 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015829-12 | CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl | JIVSXRLRGOICGA-UHFFFAOYSA-N | NCGC00015829-12 | 612 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179332-03 | CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl | OLUNPKFOFGZHRT-YGCVIUNWSA-N | NCGC00179332-03 | 613 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179358-04 | Cl.[H][C@@]12C(=C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O | VZQARNDJLLWXGL-CCHMMTNSSA-N | NCGC00179358-04 | 614 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00092315-02 | Cl.O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1 | KCEFVYIWOQSJCH-LMOVPXPDSA-N | NCGC00092315-02 | 615 | training | null | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00167489-03 | COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1.Cl | POQBIDFFYCYHOB-UHFFFAOYSA-N | NCGC00167489-03 | 616 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016809-07 | CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl | GAQAKFHSULJNAK-UHFFFAOYSA-N | NCGC00016809-07 | 617 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00255815-01 | [Cl][Bi]([Cl])([c]1ccccc1)([c]1ccccc1)[c]1ccccc1 | QWMMHFXTVYRMTO-UHFFFAOYSA-L | NCGC00255815-01 | 618 | training | null | null | 0 | null | null | null | 1 | null | null | null | null | null | null |
NCGC00263540-01 | [H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc12 | VSWBSWWIRNCQIJ-GJZGRUSLSA-N | NCGC00263540-01 | 619 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016961-06 | O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | KUCQYCKVKVOKAY-CTYIDZIISA-N | NCGC00016961-06 | 620 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015562-25 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | CGIGDMFJXJATDK-UHFFFAOYSA-N | NCGC00015562-25 | 621 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160416-02 | Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 | WNAQOLSMVPFGTE-UHFFFAOYSA-N | NCGC00160416-02 | 622 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00014670-17 | O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | FGXWKSZFVQUSTL-UHFFFAOYSA-N | NCGC00014670-17 | 623 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015817-14 | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | PWWVAXIEGOYWEE-UHFFFAOYSA-N | NCGC00015817-14 | 624 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015269-06 | CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1 | UIAYVIIHMORPSJ-UHFFFAOYSA-N | NCGC00015269-06 | 625 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159511-04 | CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 | ABJKWBDEJIDSJZ-UHFFFAOYSA-N | NCGC00159511-04 | 626 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00238452-03 | Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 | AXRCEOKUDYDWLF-UHFFFAOYSA-N | NCGC00238452-03 | 627 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160442-03 | COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1 | HVAKUYCEWDPRCA-UHFFFAOYSA-N | NCGC00160442-03 | 628 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00015877-11 | Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | JUQLTPCYUFPYKE-UHFFFAOYSA-N | NCGC00015877-11 | 629 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00016692-05 | O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 | RKLNONIVDFXQRX-UHFFFAOYSA-N | NCGC00016692-05 | 630 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00024633-07 | O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2 | FJUKDAZEABGEIH-UHFFFAOYSA-N | NCGC00024633-07 | 631 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00253641-01 | C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 | WHXMKTBCFHIYNQ-SECBINFHSA-N | NCGC00253641-01 | 632 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164544-02 | N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1 | ZRTQSJFIDWNVJW-OWBHPGMISA-N | NCGC00164544-02 | 633 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249888-01 | [H][C@]12N=C(/C(C)=C3\N=C(/C=C4\N=C(/C(C)=C5/[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]1(C)[N]5[Co+][C]#N)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](n3cnc4cc(C)c(C)cc43)O[C@@H]1CO)[C@H]2CC(N)=O | RMRCNWBMXRMIRW-WZHZPDAFSA-L | NCGC00249888-01 | 634 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00090851-10 | Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | NMUSYJAQQFHJEW-KVTDHHQDSA-N | NCGC00090851-10 | 635 | training | 4 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167560-02 | Nc1ccncc1N | OYTKINVCDFNREN-UHFFFAOYSA-N | NCGC00167560-02 | 636 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167447-02 | CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N | UDCIYVVYDCXLSX-UHFFFAOYSA-N | NCGC00167447-02 | 637 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263442-01 | Nc1nc2nc[nH]c2c(=S)[nH]1 | WYWHKKSPHMUBEB-UHFFFAOYSA-N | NCGC00263442-01 | 638 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00018249-05 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | OUZWUKMCLIBBOG-UHFFFAOYSA-N | NCGC00018249-05 | 639 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00166218-02 | O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 | JEZZOKXIXNSKQD-UHFFFAOYSA-N | NCGC00166218-02 | 640 | training | 4 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167466-02 | O=NN(CCCl)C(=O)NC1CCCCC1 | GQYIWUVLTXOXAJ-UHFFFAOYSA-N | NCGC00167466-02 | 641 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00247932-02 | O=C(O)/C=C/C(=O)O.c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | PMHKTAIGYOVZEZ-DSSYAJFBSA-N | NCGC00247932-02 | 642 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016634-04 | CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O | FQRHOOHLUYHMGG-BTJKTKAUSA-N | NCGC00016634-04 | 643 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015957-06 | O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1 | IECBEVAUEBZJCF-SPIKMXEPSA-N | NCGC00015957-06 | 644 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00090757-06 | N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | NCGC00090757-06 | 645 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016265-08 | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 | OVBPIULPVIDEAO-LBPRGKRZSA-N | NCGC00016265-08 | 646 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263585-01 | CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2 | MUXFZBHBYYYLTH-UHFFFAOYSA-N | NCGC00263585-01 | 647 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164617-04 | COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 | LZCDAPDGXCYOEH-UHFFFAOYSA-N | NCGC00164617-04 | 648 | training | 1 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00095150-08 | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | RMMXLENWKUUMAY-UHFFFAOYSA-N | NCGC00095150-08 | 649 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00185752-01 | [H][C@]12c3cc4c(cc3CCN3CCCC31C=C(OC)[C@H]2OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)OCO4 | HYFHYPWGAURHIV-JCNWCSDUSA-N | NCGC00185752-01 | 650 | training | null | null | 0 | null | 1 | null | null | null | null | null | null | null | 1 |
NCGC00262953-01 | COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1 | OXLKOMYHDYVIDM-UHFFFAOYSA-N | NCGC00262953-01 | 651 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016806-13 | COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 | OPXLLQIJSORQAM-UHFFFAOYSA-N | NCGC00016806-13 | 652 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00018238-09 | CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1 | RAOCRURYZCVHMG-UHFFFAOYSA-N | NCGC00018238-09 | 653 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00164594-02 | [H][C@@]12CC[C@](OC(=O)OCC)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | DMKSVUSAATWOCU-HROMYWEYSA-N | NCGC00164594-02 | 654 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167457-02 | [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@]12[H] | BJJXHLWLUDYTGC-ANULTFPQSA-N | NCGC00167457-02 | 655 | training | 4 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00016324-09 | COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | VLYWMPOKSSWJAL-UHFFFAOYSA-N | NCGC00016324-09 | 656 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166227-02 | O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1 | IQOMYCGTGFGDFN-UHFFFAOYSA-N | NCGC00166227-02 | 657 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00092329-06 | OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 | GGUSQTSTQSHJAH-UHFFFAOYSA-N | NCGC00092329-06 | 658 | training | null | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00018153-10 | C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 | NFDFQCUYFHCNBW-SCGPFSFSSA-N | NCGC00018153-10 | 659 | training | 0 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00262932-01 | O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 | SJDACOMXKWHBOW-UHFFFAOYSA-N | NCGC00262932-01 | 660 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181774-02 | Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1 | JBGKVNQFVAJOGC-UHFFFAOYSA-N | NCGC00181774-02 | 661 | training | 4 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00159459-04 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 | RTGDFNSFWBGLEC-SYZQJQIISA-N | NCGC00159459-04 | 662 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00091533-10 | [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] | BFPYWIDHMRZLRN-SLHNCBLASA-N | NCGC00091533-10 | 663 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091057-05 | COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O | SEBFKMXJBCUCAI-HKTJVKLFSA-N | NCGC00091057-05 | 664 | training | null | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00274065-01 | [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | WBGKWQHBNHJJPZ-LECWWXJVSA-N | NCGC00274065-01 | 665 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166215-05 | OCCc1ccccc1 | WRMNZCZEMHIOCP-UHFFFAOYSA-N | NCGC00166215-05 | 666 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016611-10 | CCCCOc1ccc(CC(=O)NO)cc1 | MXJWRABVEGLYDG-UHFFFAOYSA-N | NCGC00016611-10 | 667 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094717-06 | S=c1[nH]cnc2[nH]cnc12 | GLVAUDGFNGKCSF-UHFFFAOYSA-N | NCGC00094717-06 | 668 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00096122-05 | OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O | NKGPJODWTZCHGF-KQYNXXCUSA-N | NCGC00096122-05 | 669 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00182548-02 | C[N+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-].[Br-] | NQGXBCFYKSNZSL-ARUYDIFXSA-L | NCGC00182548-02 | 670 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018256-06 | CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-] | UKLQXHUGTKWPSR-UHFFFAOYSA-M | NCGC00018256-06 | 671 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00024567-03 | CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-] | DXUUXWKFVDVHIK-UHFFFAOYSA-N | NCGC00024567-03 | 672 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016008-04 | CC[N+](CC)(CC)CC.[Cl-] | YMBCJWGVCUEGHA-UHFFFAOYSA-M | NCGC00016008-04 | 673 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181775-02 | Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-] | HNONEKILPDHFOL-UHFFFAOYSA-M | NCGC00181775-02 | 674 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167434-02 | Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+] | NMMVKSMGBDRONO-UHFFFAOYSA-N | NCGC00167434-02 | 675 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159391-03 | O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21.[Na+].[Na+] | GHAFORRTMVIXHS-UHFFFAOYSA-L | NCGC00159391-03 | 676 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00166055-03 | N#[C][Fe-2]([C]#N)([C]#N)([C]#N)([C]#N)[N]=O.O.O.[Na+].[Na+] | OIRZWVYIQXBRFC-UHFFFAOYSA-N | NCGC00166055-03 | 677 | training | 2 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00263519-01 | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.O.O.O.[Na+].[Na+] | PPOSVVJOVKVBPW-UHFFFAOYSA-L | NCGC00263519-01 | 678 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178851-03 | [H][C@]12OCC(CSc3nnnn3C)=C(C(=O)[O-])N1C(=O)[C@]2(NC(=O)C(C(=O)[O-])c1ccc(O)cc1)OC.[Na+].[Na+] | GRIXGZQULWMCLU-HUTAOCTPSA-L | NCGC00178851-03 | 679 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00024622-05 | O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+] | KSRLIXGNPXAZHD-UHFFFAOYSA-M | NCGC00024622-05 | 680 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00344572-01 | [H][C@@]12OC(C)(C)OC[C@]1([H])O[C@@]1(C(=O)[O-])OC(C)(C)O[C@]12[H].[Na+] | DEWVPZYHFVYXMZ-QCILGFJPSA-M | NCGC00344572-01 | 681 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263525-01 | CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+] | ZGGHKIMDNBDHJB-NRFPMOEYSA-M | NCGC00263525-01 | 682 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00162232-06 | CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+] | JCNPYMDDOUQTBK-UHFFFAOYSA-M | NCGC00162232-06 | 683 | training | null | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
NCGC00273482-01 | O.[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)c1c(OCC)ccc2ccccc12.[Na+] | OCXSDHJRMYFTMA-KMFBOIRUSA-M | NCGC00273482-01 | 684 | training | 0 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00253607-01 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccc([N+](=O)[O-])c1 | OTTHUQAYARCXLP-UHFFFAOYSA-N | NCGC00253607-01 | 685 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015725-15 | CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 | HYWYRSMBCFDLJT-UHFFFAOYSA-N | NCGC00015725-15 | 686 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015430-06 | Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | SGZRQMALQBXAIQ-UHFFFAOYSA-N | NCGC00015430-06 | 687 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00262959-01 | O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21 | JHELOZJAKXYVBE-UHFFFAOYSA-N | NCGC00262959-01 | 688 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00253679-01 | Fc1cc(Br)ccc1CBr | XMHNLZXYPAULDF-UHFFFAOYSA-N | NCGC00253679-01 | 689 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164574-06 | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | AAKJLRGGTJKAMG-UHFFFAOYSA-N | NCGC00164574-06 | 690 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00160518-03 | C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 | QIPQASLPWJVQMH-DTORHVGOSA-N | NCGC00160518-03 | 691 | training | 0 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167514-02 | [H][C@@]12CCC3=CCCC[C@]3([H])[C@@]1([H])CC[C@]1(C)[C@](O)(CC)CC[C@@]21[H] | AOXRBFRFYPMWLR-XGXHKTLJSA-N | NCGC00167514-02 | 692 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00274271-01 | [H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC | LVHOURKCKUYIGK-RGUJTQARSA-N | NCGC00274271-01 | 693 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00249926-01 | C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 | APUDBKTWDCXQJA-QIDMFYOTSA-N | NCGC00249926-01 | 694 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015080-08 | C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-] | NEDVJZNVOSNSHF-KUMOIWDRSA-N | NCGC00015080-08 | 695 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00013095-10 | CC(C)=CCC/C(C)=C/CO | GLZPCOQZEFWAFX-JXMROGBWSA-N | NCGC00013095-10 | 696 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00017358-15 | [H][C@@]12COc3cc(OC)c(OC)cc3[C@]1([H])C(=O)c1ccc3c(c1O2)C[C@H](C(=C)C)O3 | JUVIOZPCNVVQFO-HBGVWJBISA-N | NCGC00017358-15 | 697 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015857-09 | c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 | OQDPVLVUJFGPGQ-UHFFFAOYSA-N | NCGC00015857-09 | 698 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253630-01 | c1ccc2c(c1)CCc1ccccc1N2 | ZSMRRZONCYIFNB-UHFFFAOYSA-N | NCGC00253630-01 | 699 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
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