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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00016344-07 | Nc1ccc(O)c(C(=O)O)c1 | KBOPZPXVLCULAV-UHFFFAOYSA-N | NCGC00016344-07 | 900 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00095792-03 | Cc1cccc(C(=O)O)c1O | WHSXTWFYRGOBGO-UHFFFAOYSA-N | NCGC00095792-03 | 901 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160677-02 | OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1 | LWPXJPFOEPMIRG-UHFFFAOYSA-N | NCGC00160677-02 | 902 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015897-08 | COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 | XKLMZUWKNUAPSZ-UHFFFAOYSA-N | NCGC00015897-08 | 903 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00091517-06 | O=C1O[C@H]([C@@H](O)CO)C(O)=C1O | CIWBSHSKHKDKBQ-JLAZNSOCSA-N | NCGC00091517-06 | 904 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164555-03 | CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | JRURYQJSLYLRLN-BJMVGYQFSA-N | NCGC00164555-03 | 905 | training | null | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
NCGC00013109-03 | O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | BELBBZDIHDAJOR-UHFFFAOYSA-N | NCGC00013109-03 | 906 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015479-19 | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | TZBJGXHYKVUXJN-UHFFFAOYSA-N | NCGC00015479-19 | 907 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00142615-08 | CNC[C@H](O)c1ccc(O)c(O)c1 | UCTWMZQNUQWSLP-VIFPVBQESA-N | NCGC00142615-08 | 908 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015523-13 | Oc1ccc(O)cc1 | QIGBRXMKCJKVMJ-UHFFFAOYSA-N | NCGC00015523-13 | 909 | training | 3 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00169145-02 | OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O | ILRCGYURZSFMEG-RKQHYHRCSA-N | NCGC00169145-02 | 910 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016360-06 | Oc1ccc(OCc2ccccc2)cc1 | VYQNWZOUAUKGHI-UHFFFAOYSA-N | NCGC00016360-06 | 911 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00092362-02 | CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21 | DMJWENQHWZZWDF-PKOBYXMFSA-N | NCGC00092362-02 | 912 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00162247-06 | [H][C@@]12CCCC[C@@]13CCN(CC=C)[C@@H]2Cc1ccc(O)cc13 | OZYUPQUCAUTOBP-QXAKKESOSA-N | NCGC00162247-06 | 913 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00021222-06 | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO | WHBHBVVOGNECLV-OBQKJFGGSA-N | NCGC00021222-06 | 914 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00274064-01 | [H][C@@]12C[C@@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | SNHRLVCMMWUAJD-OMPPIWKSSA-N | NCGC00274064-01 | 915 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179492-03 | [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])C[C@H](F)C2=CC(=O)C=C[C@@]21C | XSFJVAJPIHIPKU-XWCQMRHXSA-N | NCGC00179492-03 | 916 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00166000-04 | CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | NTHXOOBQLCIOLC-UHFFFAOYSA-N | NCGC00166000-04 | 917 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164529-04 | CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | VBICKXHEKHSIBG-UHFFFAOYSA-N | NCGC00164529-04 | 918 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015938-05 | O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O | XTZNCVSCVHTPAI-UHFFFAOYSA-N | NCGC00015938-05 | 919 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015323-11 | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] | HLXQFVXURMXRPU-UHFFFAOYSA-L | NCGC00015323-11 | 920 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179456-04 | C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-] | VPNYRYCIDCJBOM-UHFFFAOYSA-M | NCGC00179456-04 | 921 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015854-10 | CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-] | XLBIBBZXLMYSFF-UHFFFAOYSA-M | NCGC00015854-10 | 922 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016239-04 | CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-] | PQMWYJDJHJQZDE-UHFFFAOYSA-M | NCGC00016239-04 | 923 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181009-02 | COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.[Br-] | QTSXMEPZSHLZFF-UHFFFAOYSA-M | NCGC00181009-02 | 924 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164621-02 | C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-] | PMAHPMMCPXYARU-UHFFFAOYSA-N | NCGC00164621-02 | 925 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00261975-01 | O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] | MLOSJPZSZWUDSK-UHFFFAOYSA-N | NCGC00261975-01 | 926 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00262944-01 | CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] | GGMMWVHTLAENAS-UHFFFAOYSA-M | NCGC00262944-01 | 927 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178896-05 | C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] | JRRNZNSGDSFFIR-UHFFFAOYSA-M | NCGC00178896-05 | 928 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018203-06 | CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] | XEDCWWFPZMHXCM-UHFFFAOYSA-M | NCGC00018203-06 | 929 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015862-07 | CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-] | VNYBTNPBYXSMOO-UHFFFAOYSA-M | NCGC00015862-07 | 930 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015730-11 | CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-] | LULNWZDBKTWDGK-UHFFFAOYSA-M | NCGC00015730-11 | 931 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018171-06 | C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-] | GKEGFOKQMZHVOW-UHFFFAOYSA-M | NCGC00018171-06 | 932 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00022697-03 | C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-] | CXYRUNPLKGGUJF-RAFJPFSSSA-M | NCGC00022697-03 | 933 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00186628-02 | CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-] | HOZOZZFCZRXYEK-GSWUYBTGSA-M | NCGC00186628-02 | 934 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253601-01 | CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-].[Ca+2] | YCPQJUMVOSDLAJ-JGMJEEPBSA-L | NCGC00253601-01 | 935 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094887-05 | C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2] | LZPBLUATTGKZBH-BJEMNLSMSA-L | NCGC00094887-05 | 936 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00024930-03 | C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1.[Cl-].[Cl-] | DXXUGBPKQDTBQW-UHFFFAOYSA-L | NCGC00024930-03 | 937 | training | 1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00015971-05 | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-] | YOEWQQVKRJEPAE-UHFFFAOYSA-L | NCGC00015971-05 | 938 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015150-04 | C[N+](C)(C)CC(=O)O.[Cl-] | HOPSCVCBEOCPJZ-UHFFFAOYSA-N | NCGC00015150-04 | 939 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015045-09 | CC(=O)OC(C)C[N+](C)(C)C.[Cl-] | JHPHVAVFUYTVCL-UHFFFAOYSA-M | NCGC00015045-09 | 940 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015245-10 | CC(C[N+](C)(C)C)OC(N)=O.[Cl-] | XXRMYXBSBOVVBH-UHFFFAOYSA-N | NCGC00015245-10 | 941 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018123-07 | CC(=O)OCC[N+](C)(C)C.[Cl-] | JUGOREOARAHOCO-UHFFFAOYSA-M | NCGC00018123-07 | 942 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015237-07 | C[N+](C)(C)CCOC(N)=O.[Cl-] | AIXAANGOTKPUOY-UHFFFAOYSA-N | NCGC00015237-07 | 943 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015409-11 | CC[N+](C)(C)c1cccc(O)c1.[Cl-] | BXKDSDJJOVIHMX-UHFFFAOYSA-N | NCGC00015409-11 | 944 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00160378-02 | CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12.[Cl-] | LJZCWOISXLZEEU-UHFFFAOYSA-M | NCGC00160378-02 | 945 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263460-01 | CCCc1ncc(C[n+]2ccccc2C)c(N)n1.Cl.[Cl-] | PJBQYZZKGNOKNJ-UHFFFAOYSA-M | NCGC00263460-01 | 946 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178480-03 | COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.[Cl-] | GXFZCDMWGMFGFL-KKXMJGKMSA-N | NCGC00178480-03 | 947 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00024772-02 | Nc1c[n+](N2CCOCC2)no1.[Cl-] | ZRFWHHCXSSACAW-UHFFFAOYSA-M | NCGC00024772-02 | 948 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178286-05 | C[n+]1ccccc1/C=N/O.[Cl-] | HIGSLXSBYYMVKI-UHFFFAOYSA-N | NCGC00178286-05 | 949 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00167438-02 | [Cl-].[H][C@]12CC[C@]([H])(C[C@H](OC(=O)C(O)(c3ccccc3)c3ccccc3)C1)[N+]21CCCC1 | RVCSYOQWLPPAOA-QKYUOBHYSA-M | NCGC00167438-02 | 950 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159485-06 | O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Na+] | MKWYFZFMAMBPQK-UHFFFAOYSA-J | NCGC00159485-06 | 951 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00182068-04 | CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3] | DPNNNPAKRZOSMO-UHFFFAOYSA-K | NCGC00182068-04 | 952 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00182547-02 | CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.[Gd+3] | XPCLDSMKWNNKOM-UHFFFAOYSA-K | NCGC00182547-02 | 953 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015482-07 | CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-] | REEUVFCVXKWOFE-UHFFFAOYSA-K | NCGC00015482-07 | 954 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263444-01 | [H][C@]12Cc3ccc(cc3)Oc3c(OC)c(OC)cc4c3[C@@]([H])(Cc3ccc(OC)c(c3)Oc3cc1c(cc3OC)CC[N+]2(C)C)[N+](C)(C)CC4.[I-].[I-] | DIGFQJFCDPKEPF-OIUSMDOTSA-L | NCGC00263444-01 | 955 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00181356-02 | C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1.[I-] | YHEWVHONOOWLMW-UHFFFAOYSA-M | NCGC00181356-02 | 956 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00025122-02 | CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-] | RDTKUZXIHMTSJO-UEIGIMKUSA-M | NCGC00025122-02 | 957 | training | null | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00160376-02 | C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[I-] | MGEPZVLQTPNDCU-UHFFFAOYSA-M | NCGC00160376-02 | 958 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094810-04 | CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+] | WSHYKIAQCMIPTB-UHFFFAOYSA-M | NCGC00094810-04 | 959 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178317-03 | O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] | DFHAXXVZCFXGOQ-UHFFFAOYSA-K | NCGC00178317-03 | 960 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00043225-04 | O=C([O-])CC(O)C(=O)[O-].[Na+].[Na+] | WPUMTJGUQUYPIV-UHFFFAOYSA-L | NCGC00043225-04 | 961 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00022858-08 | O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+] | VLARUOGDXDTHEH-UHFFFAOYSA-L | NCGC00022858-08 | 962 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015844-10 | C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Na+].[Na+] | VWIKDHUBYGYUKW-HXFTUNQESA-L | NCGC00015844-10 | 963 | training | 4 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00274056-01 | O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O.[Na+].[Na+] | ARGHCEVMLACPSI-UHFFFAOYSA-L | NCGC00274056-01 | 964 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179380-04 | CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+] | GWBBVOVXJZATQQ-UHFFFAOYSA-L | NCGC00179380-04 | 965 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263961-02 | O.O.O.[H][C@]12SCC(CSc3nc(=O)c([O-])nn3C)=C(C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)/C(=N\OC)c1csc(N)n1.[Na+].[Na+] | XMCDZRXQAGFWAK-PMCOHIMVSA-L | NCGC00263961-02 | 966 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00022579-05 | [H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)C(C(=O)[O-])c1ccccc1.[Na+].[Na+] | RTYJTGSCYUUYAL-YCAHSCEMSA-L | NCGC00022579-05 | 967 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00016759-04 | COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+] | CDBRNDSHEYLDJV-FVGYRXGTSA-M | NCGC00016759-04 | 968 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00022248-04 | [H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C.[Na+] | HHZQLQREDATOBM-CODXZCKSSA-M | NCGC00022248-04 | 969 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00018113-07 | O=C([O-])CCCc1ccccc1.[Na+] | VPZRWNZGLKXFOE-UHFFFAOYSA-M | NCGC00018113-07 | 970 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263571-01 | O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12.[Na+] | GHFGHIKJGVMEFT-UHFFFAOYSA-M | NCGC00263571-01 | 971 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249901-01 | N#CSCC(=O)[O-].[Na+] | ULIWJHVQUNGGNZ-UHFFFAOYSA-M | NCGC00249901-01 | 972 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178318-04 | O=S(=O)([O-])CCS.[Na+] | XOGTZOOQQBDUSI-UHFFFAOYSA-M | NCGC00178318-04 | 973 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178220-05 | Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+] | DJGAAPFSPWAYTJ-UHFFFAOYSA-M | NCGC00178220-05 | 974 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00274082-01 | CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] | DBMJMQXJHONAFJ-UHFFFAOYSA-M | NCGC00274082-01 | 975 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178810-03 | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+] | WWPRGAYLRGSOSU-RNROJPEYSA-M | NCGC00178810-03 | 976 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00164568-04 | CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+] | LBFBRXGCXUHRJY-HKHDRNBDSA-M | NCGC00164568-04 | 977 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00262925-01 | [H][C@@]12CCc3cc(C(C)C)c(S(=O)(=O)O)cc3[C@@]1(C)CCC[C@@]2(C)C(=O)[O-].[Na+] | RCVIHORGZULVTN-YGJXXQMASA-M | NCGC00262925-01 | 978 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253597-01 | CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+] | NLUFDZBOHMOBOE-UHFFFAOYSA-M | NCGC00253597-01 | 979 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249898-01 | Cc1ccc(C(=O)C(=O)[O-])cc1C.[Na+] | NONMFFAJXFTYER-UHFFFAOYSA-M | NCGC00249898-01 | 980 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00094811-06 | Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.[Na+] | SEEXPXUCHVGZGU-UHFFFAOYSA-M | NCGC00094811-06 | 981 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159518-05 | COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+] | KRCQSTCYZUOBHN-UHFFFAOYSA-N | NCGC00159518-05 | 982 | training | 0 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00091595-07 | O.O.O.O.[Na+].[O-]c1ccccc1-c1ccccc1 | SEVSIOOUCUTMMP-UHFFFAOYSA-M | NCGC00091595-07 | 983 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263570-01 | CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+] | PLHREJBSQUSUCW-UHFFFAOYSA-M | NCGC00263570-01 | 984 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263967-02 | NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+] | DCSBSVSZJRSITC-UHFFFAOYSA-M | NCGC00263967-02 | 985 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178815-03 | Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.O.[Na+] | QQILXENAYPUNEA-UHFFFAOYSA-M | NCGC00178815-03 | 986 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178877-03 | O.[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)c1c(OC)cccc1OC.[Na+] | NRZPASQBOYNGHR-HWROMZCQSA-M | NCGC00178877-03 | 987 | training | 0 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
NCGC00094619-06 | O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+] | RPLOPBHEZLFENN-HTMVYDOJSA-M | NCGC00094619-06 | 988 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00178840-05 | [H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)c1c(-c2ccccc2Cl)noc1C.[Na+] | SCLZRKVZRBKZCR-SLINCCQESA-M | NCGC00178840-05 | 989 | training | 2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00263949-02 | [H][C@]12SC(C)(C)[C@@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1.[Na+] | WCMIIGXFCMNQDS-UVINOEOUSA-M | NCGC00263949-02 | 990 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159472-05 | Nc1ccc(C(=O)[O-])c(O)c1.[Na+] | FVVDKUPCWXUVNP-UHFFFAOYSA-M | NCGC00159472-05 | 991 | training | 0 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00253600-01 | CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+] | WCIMWHNSWLLELS-UHFFFAOYSA-M | NCGC00253600-01 | 992 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179599-03 | [H][C@]12SCC(CSc3nnnn3C)=C(C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1.[Na+] | NCFTXMQPRQZFMZ-WERGMSTESA-M | NCGC00179599-03 | 993 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00159524-02 | CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+] | AWLILQARPMWUHA-UHFFFAOYSA-M | NCGC00159524-02 | 994 | training | 3 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00274079-01 | O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1.[Na+] | NAFSTSRULRIERK-UHFFFAOYSA-M | NCGC00274079-01 | 995 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00249938-01 | COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1.[Na+] | HCLFWAHLVGHDOL-UHFFFAOYSA-N | NCGC00249938-01 | 996 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00163736-04 | O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1 | YWTYJOPNNQFBPC-UHFFFAOYSA-N | NCGC00163736-04 | 997 | training | 1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00015876-11 | CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | VMXUWOKSQNHOCA-UKTHLTGXSA-N | NCGC00015876-11 | 998 | training | 4 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCGC00179658-04 | CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O | VABCILAOYCMVPS-UHFFFAOYSA-N | NCGC00179658-04 | 999 | training | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
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