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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00262967-01 | CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1 | MYCMTMIGRXJNSO-UHFFFAOYSA-N | NCGC00262967-01 | 800 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016511-08 | COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | BFPSDSIWYFKGBC-UHFFFAOYSA-N | NCGC00016511-08 | 801 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016327-11 | COc1c2occc2c(OC)c2c(=O)cc(C)oc12 | HSMPDPBYAYSOBC-UHFFFAOYSA-N | NCGC00016327-11 | 802 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253591-01 | COc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1 | JWMQOWBYKLZSPY-UHFFFAOYSA-N | NCGC00253591-01 | 803 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015970-11 | [H]/C(=C1\C(C)=C(CC(=O)O)c2cc(F)ccc21)c1ccc(S(C)=O)cc1 | MLKXDPUZXIRXEP-MFOYZWKCSA-N | NCGC00015970-11 | 804 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164789-04 | [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H] | VWUXBMIQPBEWFH-WCCTWKNTSA-N | NCGC00164789-04 | 805 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016401-09 | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | DMDGGSIALPNSEE-UHFFFAOYSA-N | NCGC00016401-09 | 806 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016047-11 | FC(F)(F)c1ccccc1-n1ccnc1 | WZBWBNCQUTXYEL-UHFFFAOYSA-N | NCGC00016047-11 | 807 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00023722-08 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | ODKNJVUHOIMIIZ-RRKCRQDMSA-N | NCGC00023722-08 | 808 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167744-02 | CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | DKMFBWQBDIGMHM-UHFFFAOYSA-N | NCGC00167744-02 | 809 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015964-17 | O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | DKGZKTPJOSAWFA-UHFFFAOYSA-N | NCGC00015964-17 | 810 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167808-02 | O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 | VGIGHGMPMUCLIQ-UHFFFAOYSA-N | NCGC00167808-02 | 811 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00165971-02 | FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F | UWEYRJFJVCLAGH-UHFFFAOYSA-N | NCGC00165971-02 | 812 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160402-02 | O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1 | IKYIXZSIKOYSLD-UHFFFAOYSA-N | NCGC00160402-02 | 813 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166249-03 | O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I | OALHHIHQOFIMEF-UHFFFAOYSA-N | NCGC00166249-03 | 814 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164619-02 | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | YBBLVLTVTVSKRW-UHFFFAOYSA-N | NCGC00164619-02 | 815 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015675-11 | Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 | PZRHRDRVRGEVNW-UHFFFAOYSA-N | NCGC00015675-11 | 816 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167817-02 | CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N | FBMYKMYQHCBIGU-UHFFFAOYSA-N | NCGC00167817-02 | 817 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166240-02 | N#CCC(=O)NN | HPHBOJANXDKUQD-UHFFFAOYSA-N | NCGC00166240-02 | 818 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00090698-06 | N=C(Nc1ccccc1)Nc1ccccc1 | OWRCNXZUPFZXOS-UHFFFAOYSA-N | NCGC00090698-06 | 819 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00016322-13 | Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | MQJKPEGWNLWLTK-UHFFFAOYSA-N | NCGC00016322-13 | 820 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159375-04 | Nc1ccc(N)cc1 | CBCKQZAAMUWICA-UHFFFAOYSA-N | NCGC00159375-04 | 821 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015451-05 | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O | DPYIXBFZUMCMJM-BTJKTKAUSA-N | NCGC00015451-05 | 822 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016936-04 | C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | WZPBZJONDBGPKJ-FSPLSTOPSA-N | NCGC00016936-04 | 823 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253725-01 | Nc1ccc(Cl)cc1C(=O)c1ccccc1F | GTGMXPIQRQSORU-UHFFFAOYSA-N | NCGC00253725-01 | 824 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00163803-06 | Nc1nc(N)nc(NC2CC2)n1 | LVQDKIWDGQRHTE-UHFFFAOYSA-N | NCGC00163803-06 | 825 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164489-04 | Nc1nc(N)c(-c2ccccc2)s1 | UPOYFZYFGWBUKL-UHFFFAOYSA-N | NCGC00164489-04 | 826 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164553-02 | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F | WDDPHFBMKLOVOX-AYQXTPAHSA-N | NCGC00164553-02 | 827 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00095129-06 | Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | LNPDTQAFDNKSHK-UHFFFAOYSA-N | NCGC00095129-06 | 828 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179623-04 | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O | CZRQXSDBMCMPNJ-ZUIPZQNBSA-N | NCGC00179623-04 | 829 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00090771-04 | OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO | WHGYBXFWUBPSRW-FOUAGVGXSA-N | NCGC00090771-04 | 830 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166125-02 | CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | MBBZMMPHUWSWHV-BDVNFPICSA-N | NCGC00166125-02 | 831 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164507-03 | O=[N+]([O-])c1ccc(C=NO)o1 | PTBKFATYSVLSSD-UHFFFAOYSA-N | NCGC00164507-03 | 832 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00249084-02 | Cc1ncc([N+](=O)[O-])n1C | IBXPYPUJPLLOIN-UHFFFAOYSA-N | NCGC00249084-02 | 833 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179496-04 | O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 | YCWSUKQGVSGXJO-UHFFFAOYSA-N | NCGC00179496-04 | 834 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00253700-01 | CCCC(=O)Nc1ccc(O)c(C(C)=O)c1 | FGWZEOPEZISTTR-UHFFFAOYSA-N | NCGC00253700-01 | 835 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091326-06 | CC(=O)Nc1ccccc1 | FZERHIULMFGESH-UHFFFAOYSA-N | NCGC00091326-06 | 836 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159396-04 | COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | XWVOEFLBOSSYGM-UHFFFAOYSA-N | NCGC00159396-04 | 837 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094916-06 | CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 | MDKGKXOCJGEUJW-UHFFFAOYSA-N | NCGC00094916-06 | 838 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016393-07 | COc1ccc(C(=O)c2ccccc2O)c(O)c1 | MEZZCSHVIGVWFI-UHFFFAOYSA-N | NCGC00016393-07 | 839 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249927-01 | CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1 | IMOLVSPMDGCLMB-UHFFFAOYSA-N | NCGC00249927-01 | 840 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00262918-01 | CN1N=C(C(N)=O)CCC1=O | LXFKHPXXAPOYCC-UHFFFAOYSA-N | NCGC00262918-01 | 841 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094557-06 | NC(=O)c1ccc([N+](=O)[O-])cc1Cl | GFGSZUNNBQXGMK-UHFFFAOYSA-N | NCGC00094557-06 | 842 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016740-18 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | IENZQIKPVFGBNW-UHFFFAOYSA-N | NCGC00016740-18 | 843 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160655-03 | O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1 | ZLOXYEZYWCTXHU-UHFFFAOYSA-N | NCGC00160655-03 | 844 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00025357-04 | O=C(NCCO[N+](=O)[O-])c1cccnc1 | LBHIOVVIQHSOQN-UHFFFAOYSA-N | NCGC00025357-04 | 845 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263906-02 | [H][C@@]12CC3C(=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C)C(=O)c1c(O)cccc1[C@@]3(C)O | HMEYVGGHISAPJR-VQCPGFMQSA-N | NCGC00263906-02 | 846 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016244-15 | NNC(=O)c1ccncc1 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | NCGC00016244-15 | 847 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016698-06 | CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O | IPANUAHQWFDVAG-BTJKTKAUSA-N | NCGC00016698-06 | 848 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015727-10 | CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O | GEOCVSMCLVIOEV-BTJKTKAUSA-N | NCGC00015727-10 | 849 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00174007-04 | CN1CCCN=C1/C=C/c1cccs1.O=C(O)[C@H](O)[C@@H](O)C(=O)O | VWRCYAZJKNPEQR-NIEARKAZSA-N | NCGC00174007-04 | 850 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00262907-01 | CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 | ACCMWZWAEFYUGZ-UHFFFAOYSA-N | NCGC00262907-01 | 851 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167980-02 | CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2 | TVQZAMVBTVNYLA-UHFFFAOYSA-N | NCGC00167980-02 | 852 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00092300-02 | CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O | BZMKNPGKXJAIDV-VAWYXSNFSA-N | NCGC00092300-02 | 853 | training | 3 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015208-19 | Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O | RCQXSQPPHJPGOF-UHFFFAOYSA-N | NCGC00015208-19 | 854 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181111-02 | CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21 | MUTNCGKQJGXKEM-UHFFFAOYSA-N | NCGC00181111-02 | 855 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249905-01 | C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O | CZGIRAWWWHPJHM-UHFFFAOYSA-N | NCGC00249905-01 | 856 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00262948-01 | O=C(O)c1ccccc1NCCc1ccccc1 | HLNLBEFKHHCAMV-UHFFFAOYSA-N | NCGC00262948-01 | 857 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018211-10 | CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | DPSPPJIUMHPXMA-UHFFFAOYSA-N | NCGC00018211-10 | 858 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00092328-02 | O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | AFSOIHMEOKEZJF-UHFFFAOYSA-N | NCGC00092328-02 | 859 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015609-09 | O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 | WDRYRZXSPDWGEB-UHFFFAOYSA-N | NCGC00015609-09 | 860 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00167474-04 | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | HTQMVQVXFRQIKW-UHFFFAOYSA-N | NCGC00167474-04 | 861 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00090987-05 | O=C(O)Cc1cccc2ccccc12 | PRPINYUDVPFIRX-UHFFFAOYSA-N | NCGC00090987-05 | 862 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00165856-03 | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O | AHLBNYSZXLDEJQ-DUNLCCOXSA-N | NCGC00165856-03 | 863 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179273-03 | [H][C@@]12C[C@@H](C)[C@](C)(C(=O)OC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | HJPMTDNGLRNDJA-ZVXCBTRXSA-N | NCGC00179273-03 | 864 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00025341-06 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 | HMJIYCCIJYRONP-UHFFFAOYSA-N | NCGC00025341-06 | 865 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00095157-05 | COC(=O)Nc1nc2cc(S(=O)c3ccccc3)ccc2[nH]1 | BEZZFPOZAYTVHN-UHFFFAOYSA-N | NCGC00095157-05 | 866 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091888-09 | CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1 | WSSJONWNBBTCMG-UHFFFAOYSA-N | NCGC00091888-09 | 867 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166259-02 | CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 | IAJNXBNRYMEYAZ-UHFFFAOYSA-N | NCGC00166259-02 | 868 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166056-02 | CCOC(=O)c1cccnc1 | XBLVHTDFJBKJLG-UHFFFAOYSA-N | NCGC00166056-02 | 869 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160670-03 | CCOC(=O)c1c(C)n(C)c2ccc(O)cc12 | YTBNTDMBGXAOCG-UHFFFAOYSA-N | NCGC00160670-03 | 870 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253718-01 | CCOC(=O)CN1CCCC1=O | AQZWKPDVWWJWRY-UHFFFAOYSA-N | NCGC00253718-01 | 871 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159380-05 | O=C(OOC(=O)c1ccccc1)c1ccccc1 | OMPJBNCRMGITSC-UHFFFAOYSA-N | NCGC00159380-05 | 872 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015053-10 | CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O | WDEABJKSGGRCQA-UHFFFAOYSA-N | NCGC00015053-10 | 873 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00274058-01 | C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | UZHSEJADLWPNLE-GRGSLBFTSA-N | NCGC00274058-01 | 874 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179580-04 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | YBJHBAHKTGYVGT-ZKWXMUAHSA-N | NCGC00179580-04 | 875 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015989-17 | O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | UEJJHQNACJXSKW-UHFFFAOYSA-N | NCGC00015989-17 | 876 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159419-04 | CCC1(CC)C(=O)NC(=O)NC1=O | FTOAOBMCPZCFFF-UHFFFAOYSA-N | NCGC00159419-04 | 877 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181296-02 | CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O | ZBVKEHDGYSLCCC-UHFFFAOYSA-N | NCGC00181296-02 | 878 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00159330-03 | Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | HWXIGFIVGWUZAO-UHFFFAOYSA-N | NCGC00159330-03 | 879 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016479-11 | Cn1c(=O)c2c(ncn2CCO)n(C)c1=O | NWPRCRWQMGIBOT-UHFFFAOYSA-N | NCGC00016479-11 | 880 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018218-10 | CC1=NN(c2ccccc2)C(=O)C1 | QELUYTUMUWHWMC-UHFFFAOYSA-N | NCGC00018218-10 | 881 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016605-08 | Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C | BRZANEXCSZCZCI-UHFFFAOYSA-N | NCGC00016605-08 | 882 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00271596-03 | [H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H] | BFYIZQONLCFLEV-DAELLWKTSA-N | NCGC00271596-03 | 883 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00095227-06 | O=C1c2ccccc2C(=O)c2c1ccc(O)c2O | RGCKGOZRHPZPFP-UHFFFAOYSA-N | NCGC00095227-06 | 884 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016255-10 | O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 | MBGGBVCUIVRRBF-UHFFFAOYSA-N | NCGC00016255-10 | 885 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263479-01 | [H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]3(CCC(=O)O3)CC[C@@]21[H] | UJVLDDZCTMKXJK-WNHSNXHDSA-N | NCGC00263479-01 | 886 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00249920-01 | [H][C@@]12CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])OC(=O)CCC1CCCCC1 | TXLCJMHILCSZJG-QNTYDACNSA-N | NCGC00249920-01 | 887 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00095135-05 | CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 | WKEMJKQOLOHJLZ-UHFFFAOYSA-N | NCGC00095135-05 | 888 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160437-03 | CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1 | UACOQEQOBAQRDQ-UHFFFAOYSA-N | NCGC00160437-03 | 889 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016408-09 | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | GECHUMIMRBOMGK-UHFFFAOYSA-N | NCGC00016408-09 | 890 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160653-03 | COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1 | LZCBNYVJTNCPDR-UHFFFAOYSA-N | NCGC00160653-03 | 891 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00262937-01 | CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | DVQVBLBKEXITIK-UHFFFAOYSA-N | NCGC00262937-01 | 892 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016570-06 | CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O | DNKCFBJMFIUNRS-UHFFFAOYSA-N | NCGC00016570-06 | 893 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00163329-03 | COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O | FDEODCTUSIWGLK-RSAXXLAASA-N | NCGC00163329-03 | 894 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016513-05 | N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O | CAYGYVYWRIHZCQ-UHFFFAOYSA-N | NCGC00016513-05 | 895 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178319-06 | CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1 | OTVAEFIXJLOWRX-NXEZZACHSA-N | NCGC00178319-06 | 896 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00182543-02 | Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | MTZBBNMLMNBNJL-UHFFFAOYSA-N | NCGC00182543-02 | 897 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00023654-13 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O | FAKRSMQSSFJEIM-RQJHMYQMSA-N | NCGC00023654-13 | 898 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164634-02 | O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 | IPOKCKJONYRRHP-FMQUCBEESA-N | NCGC00164634-02 | 899 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
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