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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00094646-04 | c1ccc2c(c1)sc1ccccc12 | IYYZUPMFVPLQIF-UHFFFAOYSA-N | NCGC00094646-04 | 700 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094719-08 | C1N2CN3CN1CN(C2)C3 | VKYKSIONXSXAKP-UHFFFAOYSA-N | NCGC00094719-08 | 701 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00024504-09 | C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | VLSMHEGGTFMBBZ-OOZYFLPDSA-N | NCGC00024504-09 | 702 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179445-03 | [H][C@@]12C=CC3=CC(=O)CC[C@@]3(C)[C@]1([H])CC[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H] | JGMOKGBVKVMRFX-HQZYFCCVSA-N | NCGC00179445-03 | 703 | training | 3 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00018122-11 | CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O | MWYHLEQJTQJHSS-UHFFFAOYSA-N | NCGC00018122-11 | 704 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166138-04 | [H][C@@]12CCC3=C[C@@H](OC(C)=O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C#C)OC(C)=O | ONKUMRGIYFNPJW-KIEAKMPYSA-N | NCGC00166138-04 | 705 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00022391-05 | CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | QQOBRRFOVWGIMD-OJAKKHQRSA-N | NCGC00022391-05 | 706 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016522-10 | CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 | KHOITXIGCFIULA-UHFFFAOYSA-N | NCGC00016522-10 | 707 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159420-04 | CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 | PHPUXYRXPHEJDF-UHFFFAOYSA-N | NCGC00159420-04 | 708 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249885-01 | [H][C@@]12CCc3cc(OC(C)=O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] | FHXBMXJMKMWVRG-SLHNCBLASA-N | NCGC00249885-01 | 709 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159320-04 | [H][C@@]12C[C@@H](OC(C)=O)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | XGMPVBXKDAHORN-RBWIMXSLSA-N | NCGC00159320-04 | 710 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015529-15 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | HEFNNWSXXWATRW-UHFFFAOYSA-N | NCGC00015529-15 | 711 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015578-12 | CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | DKYWVDODHFEZIM-UHFFFAOYSA-N | NCGC00015578-12 | 712 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015766-13 | Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 | WYWIFABBXFUGLM-UHFFFAOYSA-N | NCGC00015766-13 | 713 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00093560-05 | [H][C@@]12CC[C@@]3([H])NC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)NC(C)(C)C)CC[C@@]21[H] | DBEPLOCGEIEOCV-WSBQPABSSA-N | NCGC00093560-05 | 714 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00021623-05 | CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 | VWPOSFSPZNDTMJ-UCWKZMIHSA-N | NCGC00021623-05 | 715 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178741-03 | CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 | OELFLUMRDSZNSF-BRWVUGGUSA-N | NCGC00178741-03 | 716 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015389-14 | CC(C)c1cccc(C(C)C)c1O | OLBCVFGFOZPWHH-UHFFFAOYSA-N | NCGC00015389-14 | 717 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015713-13 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | PVHUJELLJLJGLN-UHFFFAOYSA-N | NCGC00015713-13 | 718 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015418-09 | CCC1(C)CC(=O)NC1=O | HAPOVYFOVVWLRS-UHFFFAOYSA-N | NCGC00015418-09 | 719 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253770-01 | [H][C@]1(OCC)O[C@]2([H])OC3(C)CC[C@]4([H])[C@@]2(OO3)[C@@]([H])(CC[C@@]4([H])C)[C@@]1([H])C | NLYNIRQVMRLPIQ-BVCZABNKSA-N | NCGC00253770-01 | 720 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094985-05 | Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | ZEFNOZRLAWVAQF-UHFFFAOYSA-N | NCGC00094985-05 | 721 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016829-09 | Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1 | YYUAYBYLJSNDCX-UHFFFAOYSA-N | NCGC00016829-09 | 722 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253627-01 | Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 | KQOXLKOJHVFTRN-UHFFFAOYSA-N | NCGC00253627-01 | 723 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164497-02 | Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1 | XTOBSLUVJNOXGB-UHFFFAOYSA-N | NCGC00164497-02 | 724 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166212-02 | Cc1ccc(Cl)c(O)c1 | SMFHPCZZAAMJJO-UHFFFAOYSA-N | NCGC00166212-02 | 725 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018275-05 | Cc1ncc([N+](=O)[O-])n1CC(O)CCl | IPWKIXLWTCNBKN-UHFFFAOYSA-N | NCGC00018275-05 | 726 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00274066-01 | Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 | CZFFBEXEKNGXKS-UHFFFAOYSA-N | NCGC00274066-01 | 727 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263878-02 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | ZRVUJXDFFKFLMG-UHFFFAOYSA-N | NCGC00263878-02 | 728 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253763-01 | Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1 | QQKNSPHAFATFNQ-UHFFFAOYSA-N | NCGC00253763-01 | 729 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00262960-01 | [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C | NYLJGSLNIOEAHY-FZNHGJLXSA-N | NCGC00262960-01 | 730 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179619-06 | CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C | TYQXKHPOXXXCTP-CSLYCKPJSA-N | NCGC00179619-06 | 731 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015834-19 | CCC1(c2ccccc2)C(=O)NCNC1=O | DQMZLTXERSFNPB-UHFFFAOYSA-N | NCGC00015834-19 | 732 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253675-01 | CCCC(CCC)(C(=O)OCC)C(=O)OCC | NNDOHYGFLASMFR-UHFFFAOYSA-N | NCGC00253675-01 | 733 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166213-02 | CCCCCCCCCCC(CO)CCCCCCCC | LEACJMVNYZDSKR-UHFFFAOYSA-N | NCGC00166213-02 | 734 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166024-02 | CCCCCCCCCCCCCCCCN | FJLUATLTXUNBOT-UHFFFAOYSA-N | NCGC00166024-02 | 735 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253710-01 | [H][C@@]12CCc3cc(OCCC)ccc3[C@@]1([H])CC[C@]1(C)C(OC)CC[C@@]21[H] | IUWKNLFTJBHTSD-QIKJAYGVSA-N | NCGC00253710-01 | 736 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253760-01 | CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 | VXTGHWHFYNYFFV-UHFFFAOYSA-N | NCGC00253760-01 | 737 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249883-01 | [H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C | FWFVLWGEFDIZMJ-FOMYWIRZSA-N | NCGC00249883-01 | 738 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016338-10 | CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 | PUFQVTATUTYEAL-UHFFFAOYSA-N | NCGC00016338-10 | 739 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015403-05 | CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.Cl | GQJUGJHJUZSJLZ-UHFFFAOYSA-N | NCGC00015403-05 | 740 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00093976-08 | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl | JVHPTYWUBOQMBP-RVFAQHLVSA-N | NCGC00093976-08 | 741 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00016101-10 | Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl | YGWFCQYETHJKNX-UHFFFAOYSA-N | NCGC00016101-10 | 742 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016551-04 | CCCNC(C)(C)COC(=O)c1ccccc1.Cl | LKHWKAGQNOMUFQ-UHFFFAOYSA-N | NCGC00016551-04 | 743 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179372-03 | CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C.Cl | VWENUKHWZBZSLW-UHFFFAOYSA-N | NCGC00179372-03 | 744 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178395-04 | CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl | RBGWCEWDAHDPEH-UHFFFAOYSA-N | NCGC00178395-04 | 745 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00017354-07 | Cl.Cl.[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2 | FOGDPGQSHLLYIK-XYQGXRRISA-N | NCGC00017354-07 | 746 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166140-02 | Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O.Cl.Cl | HRZWYHGGJOWGRI-UHFFFAOYSA-N | NCGC00166140-02 | 747 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160422-02 | CC(C)(N)Cc1ccc(Cl)cc1.Cl | WEJDYJKJPUPMLH-UHFFFAOYSA-N | NCGC00160422-02 | 748 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016672-04 | CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.Cl | VEYWWAGBHABATA-UHFFFAOYSA-N | NCGC00016672-04 | 749 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016528-05 | CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl | SARMGXPVOFNNNG-UHFFFAOYSA-N | NCGC00016528-05 | 750 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160424-02 | CC(Cc1ccccc1)NCc1ccccc1Cl.Cl | ASTCUURTJCZRSC-UHFFFAOYSA-N | NCGC00160424-02 | 751 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091835-10 | CN(CCCl)CCCl.Cl | QZIQJVCYUQZDIR-UHFFFAOYSA-N | NCGC00091835-10 | 752 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00178520-03 | CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl | UCDKONUHZNTQPY-UHFFFAOYSA-N | NCGC00178520-03 | 753 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166308-02 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1.Cl | JFMGBGLSDVIOHL-UHFFFAOYSA-N | NCGC00166308-02 | 754 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016395-06 | CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl | LPRLDRXGWKXRMQ-UHFFFAOYSA-N | NCGC00016395-06 | 755 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00274063-01 | COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1.Cl | OJLOGBZTFKPHDQ-UHFFFAOYSA-N | NCGC00274063-01 | 756 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178238-05 | COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl | MGCQZNBCJBRZDT-UHFFFAOYSA-N | NCGC00178238-05 | 757 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015810-12 | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl | UOTMYNBWXDUBNX-UHFFFAOYSA-N | NCGC00015810-12 | 758 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00161399-03 | COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2.Cl | UDKSNBMNKLDHNK-UHFFFAOYSA-N | NCGC00161399-03 | 759 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167574-03 | Cl.FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1 | WVHBEIJGAINUBW-UHFFFAOYSA-N | NCGC00167574-03 | 760 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00177995-02 | Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O | KNWODGJQLCISLC-UHFFFAOYSA-N | NCGC00177995-02 | 761 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00168784-03 | Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 | OKKDEIYWILRZIA-OSZBKLCCSA-N | NCGC00168784-03 | 762 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159378-04 | Cl.NNc1ccccc1 | JOVOSQBPPZZESK-UHFFFAOYSA-N | NCGC00159378-04 | 763 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016026-10 | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl | IWSWDOUXSCRCKW-UHFFFAOYSA-N | NCGC00016026-10 | 764 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263576-01 | Cl.[H]C(CC(C)C)(NC(=O)CNC(=O)[C@]([H])(Cc1ccc(O)cc1)NC(=O)[C@@]([H])(CO)NC(=O)[C@@]([H])(Cc1c[nH]c2ccccc12)NC(=O)[C@]([H])(Cc1c[nH]cn1)NC(=O)[C@@]1([H])CCC(=O)N1)C(=O)N[C@]([H])(CCCNC(=N)N)C(=O)N1CCC[C@]1([H])C(=O)NCC(N)=O | UPRWQSQENCASAD-VWXCRWSYSA-N | NCGC00263576-01 | 765 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00095152-09 | COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl | YTNKWDJILNVLGX-UHFFFAOYSA-N | NCGC00095152-09 | 766 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00182965-05 | Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | RDNLAULGBSQZMP-UHFFFAOYSA-N | NCGC00182965-05 | 767 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263918-03 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl | MWWSFMDVAYGXBV-RUELKSSGSA-N | NCGC00263918-03 | 768 | training | 0 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015012-09 | CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1 | FZSPJBYOKQPKCD-UHFFFAOYSA-N | NCGC00015012-09 | 769 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016868-12 | COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | FSQKKOOTNAMONP-UHFFFAOYSA-N | NCGC00016868-12 | 770 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00027930-07 | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | YHXISWVBGDMDLQ-UHFFFAOYSA-N | NCGC00027930-07 | 771 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091071-08 | Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 | YVGGHNCTFXOJCH-UHFFFAOYSA-N | NCGC00091071-08 | 772 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00021152-06 | OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | ZQDWXGKKHFNSQK-UHFFFAOYSA-N | NCGC00021152-06 | 773 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181350-03 | Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | YCOYDOIWSSHVCK-UHFFFAOYSA-N | NCGC00181350-03 | 774 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00178168-04 | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | AAOVKJBEBIDNHE-UHFFFAOYSA-N | NCGC00178168-04 | 775 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00092377-04 | Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2 | JGPJQFOROWSRRS-UHFFFAOYSA-N | NCGC00092377-04 | 776 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166203-02 | ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl | DAASOABUJRMZAD-UHFFFAOYSA-N | NCGC00166203-02 | 777 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016957-05 | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | MNIPYSSQXLZQLJ-UHFFFAOYSA-N | NCGC00016957-05 | 778 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015226-12 | Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | JWBOIMRXGHLCPP-UHFFFAOYSA-N | NCGC00015226-12 | 779 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00014684-04 | Clc1ccccc1-c1nc(-c2ccncc2)no1 | YXVGPSQAIBDQJD-UHFFFAOYSA-N | NCGC00014684-04 | 780 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00022019-03 | [H][C@@]12C[C@H](C)[C@](OC(=O)CCC)(C(=O)CCl)[C@@]1(C)CC(=O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | FBRAWBYQGRLCEK-AVVSTMBFSA-N | NCGC00022019-03 | 781 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00249935-01 | CC(=O)N(CC(=O)N(C)C)c1ccccc1 | KEVKBVWYVMVEBG-UHFFFAOYSA-N | NCGC00249935-01 | 782 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249914-01 | CN(C)CCCOC1(Cc2ccccc2)CCCCCC1 | FYJJXENSONZJRG-UHFFFAOYSA-N | NCGC00249914-01 | 783 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253751-01 | CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 | RHUWRJWFHUKVED-UHFFFAOYSA-N | NCGC00253751-01 | 784 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00182081-04 | CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21 | HDOZVRUNCMBHFH-UHFFFAOYSA-N | NCGC00182081-04 | 785 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00095124-08 | CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 | YASAKCUCGLMORW-UHFFFAOYSA-N | NCGC00095124-08 | 786 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015252-12 | CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 | JJCFRYNCJDLXIK-UHFFFAOYSA-N | NCGC00015252-12 | 787 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181341-02 | CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.[H]/C(C(=O)O)=C(/[H])C(=O)O.[H]/C(C(=O)O)=C(/[H])C(=O)O | FWLKKPKZQYVAFR-LVEZLNDCSA-N | NCGC00181341-02 | 788 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160388-04 | CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1 | OBWGMKKHCLHVIE-UHFFFAOYSA-N | NCGC00160388-04 | 789 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00096077-06 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | KVWDHTXUZHCGIO-UHFFFAOYSA-N | NCGC00096077-06 | 790 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00017326-05 | [H][C@@]1([C@]2([H])c3cc4c(cc3CCN2C)OCO4)OC(=O)c2c1ccc(OC)c2OC | JZUTXVTYJDCMDU-RBUKOAKNSA-N | NCGC00017326-05 | 791 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016058-07 | CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2 | MNJNPLVXBISNSX-WDNDVIMCSA-N | NCGC00016058-07 | 792 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167513-04 | COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1 | UHTHHESEBZOYNR-UHFFFAOYSA-N | NCGC00167513-04 | 793 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160400-02 | CNc1c2c(nn1C)CCCC2 | NKDJNEGDJVXHKM-UHFFFAOYSA-N | NCGC00160400-02 | 794 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015708-15 | CNCCCC12CCC(c3ccccc31)c1ccccc12 | QSLMDECMDJKHMQ-UHFFFAOYSA-N | NCGC00015708-15 | 795 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249607-02 | COC(=O)C(Cl)C(=O)OC | LNBQBURECUEBKZ-UHFFFAOYSA-N | NCGC00249607-02 | 796 | training | 2 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00016418-15 | COc1c2occc2cc2ccc(=O)oc12 | QXKHYNVANLEOEG-UHFFFAOYSA-N | NCGC00016418-15 | 797 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016747-07 | COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC | QVZCXCJXTMIDME-UHFFFAOYSA-N | NCGC00016747-07 | 798 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00344584-01 | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | SGTNSNPWRIOYBX-UHFFFAOYSA-N | NCGC00344584-01 | 799 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
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