smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([O-])c1ccc2c(c1)cc(S(=O)(=O)[O-])c(O)c2N=Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc21 ZINC000004546516 552465731 /nfs/dbraw/zinc/46/57/31/552465731.db2.gz QTZMAXMJTAFVLL-QURGRASLSA-N -3 1 554.536 3.560 40 10 KHCBML CCCCNS(=O)(=O)c1cc(Nc2ccc([O-])c3c2C(=O)c2c([N+](=O)[O-])ccc([O-])c2C3=O)ccc1OC ZINC000004830757 552488370 /nfs/dbraw/zinc/48/83/70/552488370.db2.gz SRHOKEWEHONYEI-UHFFFAOYSA-N -2 1 541.538 3.612 40 10 KHCBML CC(=O)N/C(=C\c1ccc(Cc2nc3c([n-]2)C(=O)c2ccccc2C3=O)cc1)c1nc2c([n-]1)C(=O)c1ccccc1C2=O ZINC000005723019 552507459 /nfs/dbraw/zinc/50/74/59/552507459.db2.gz NJKTYQPOGPZXFS-UCQKPKSFSA-N -2 1 567.561 3.909 40 10 KHCBML CC(=O)N/C(=C/c1ccc(Cc2nc3c([n-]2)C(=O)c2ccccc2C3=O)cc1)c1nc2c([n-]1)C(=O)c1ccccc1C2=O ZINC000008653291 553108031 /nfs/dbraw/zinc/10/80/31/553108031.db2.gz NJKTYQPOGPZXFS-OEAKJJBVSA-N -2 1 567.561 3.909 40 10 KHCBML COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020287692 553633113 /nfs/dbraw/zinc/63/31/13/553633113.db2.gz KMONAGULVQLVNZ-ULJHMMPZSA-N -2 1 505.556 3.534 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059247948 554386854 /nfs/dbraw/zinc/38/68/54/554386854.db2.gz BQNAWTVWQZHCJY-CIAFOILYSA-N -2 1 503.536 3.630 40 10 KHCBML CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Br)c3[O-])C2=O)cc1 ZINC000059484162 554397625 /nfs/dbraw/zinc/39/76/25/554397625.db2.gz FPTXXNXXERVRPM-ZSOIEALJSA-N -2 1 510.138 3.982 40 10 KHCBML Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(I)cc(I)c2[O-])C1=O ZINC000100103964 554220166 /nfs/dbraw/zinc/22/01/66/554220166.db2.gz CJTYPUHOUZMVLS-GHXNOFRVSA-N -2 1 574.112 3.576 40 10 KHCBML Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)cc(I)c3[O-])C2=O)c1 ZINC000100110850 554221511 /nfs/dbraw/zinc/22/15/11/554221511.db2.gz RRQBFHGMYHHTTO-VGOFMYFVSA-N -2 1 588.139 3.885 40 10 KHCBML Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(I)c3[O-])C2=O)cc1 ZINC000100137069 554226984 /nfs/dbraw/zinc/22/69/84/554226984.db2.gz MPBRAKLSGCJZBF-QPEQYQDCSA-N -2 1 527.112 3.734 40 10 KHCBML Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)cc(I)c3[O-])C2=O)cc1 ZINC000100137082 554227010 /nfs/dbraw/zinc/22/70/10/554227010.db2.gz PCFIIMSKRNHJST-NTUHNPAUSA-N -2 1 574.112 3.576 40 10 KHCBML CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)cc(I)c3[O-])C2=O)cc1 ZINC000100241173 554260244 /nfs/dbraw/zinc/26/02/44/554260244.db2.gz LNNPZSWWBYWQQJ-ZSOIEALJSA-N -2 1 604.138 3.667 40 10 KHCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000100244919 554261303 /nfs/dbraw/zinc/26/13/03/554261303.db2.gz DNNYNDQWWWDTPP-RXFRQMQLSA-N -3 1 527.584 3.918 40 10 KHCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000100244925 554261328 /nfs/dbraw/zinc/26/13/28/554261328.db2.gz DNNYNDQWWWDTPP-GJQPQMNHSA-N -3 1 527.584 3.918 40 10 KHCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000100244928 554261369 /nfs/dbraw/zinc/26/13/69/554261369.db2.gz DNNYNDQWWWDTPP-BQRJAFJYSA-N -3 1 527.584 3.918 40 10 KHCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000100244934 554261355 /nfs/dbraw/zinc/26/13/55/554261355.db2.gz DNNYNDQWWWDTPP-ZELUPATCSA-N -3 1 527.584 3.918 40 10 KHCBML Cc1ccc(N2[N-]C(=O)/C(=C/c3cc(I)cc(I)c3[O-])C2=O)cc1C ZINC000100280725 554276640 /nfs/dbraw/zinc/27/66/40/554276640.db2.gz QDENVAJUCAHFFN-AUWJEWJLSA-N -2 1 560.129 3.680 40 10 KHCBML O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(I)cc(I)c1[O-] ZINC000100281617 554277050 /nfs/dbraw/zinc/27/70/50/554277050.db2.gz RSCMRNLZYIRLPG-XGICHPGQSA-N -2 1 566.520 3.716 40 10 KHCBML O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000100455627 554395951 /nfs/dbraw/zinc/39/59/51/554395951.db2.gz YIJIYLQDFWDMBF-WUXMJOGZSA-N -2 1 594.530 3.921 40 10 KHCBML O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Br)cc(I)c1[O-] ZINC000103849015 571364000 /nfs/dbraw/zinc/36/40/00/571364000.db2.gz XXDUHEJWTZVWMG-SDQBBNPISA-N -2 1 531.075 3.565 40 10 KHCBML Cc1ccc(N2[N-]C(=O)/C(=C\c3cc(I)cc(I)c3[O-])C2=O)cc1C ZINC000105589519 571407856 /nfs/dbraw/zinc/40/78/56/571407856.db2.gz QDENVAJUCAHFFN-VGOFMYFVSA-N -2 1 560.129 3.680 40 10 KHCBML COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000112230105 571433997 /nfs/dbraw/zinc/43/39/97/571433997.db2.gz RSMDVMMIKRGMCU-JLPGSUDCSA-N -2 1 523.546 3.673 40 10 KHCBML COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000112230585 571434162 /nfs/dbraw/zinc/43/41/62/571434162.db2.gz OJTKMWPUGXPANK-UQQQWYQISA-N -2 1 535.582 3.543 40 10 KHCBML O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1cc(I)cc(I)c1[O-] ZINC000150399187 571477559 /nfs/dbraw/zinc/47/75/59/571477559.db2.gz OKNYQULYBMIOLW-SDQBBNPISA-N -2 1 657.971 3.667 40 10 KHCBML O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(I)cc(I)c1[O-] ZINC000150404808 571479126 /nfs/dbraw/zinc/47/91/26/571479126.db2.gz POHOVMCVWCXSLN-SDQBBNPISA-N -2 1 610.971 3.825 40 10 KHCBML O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000150482665 571513268 /nfs/dbraw/zinc/51/32/68/571513268.db2.gz OKNYQULYBMIOLW-WUXMJOGZSA-N -2 1 657.971 3.667 40 10 KHCBML O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000164726905 571550860 /nfs/dbraw/zinc/55/08/60/571550860.db2.gz POHOVMCVWCXSLN-WUXMJOGZSA-N -2 1 610.971 3.825 40 10 KHCBML CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)C1=O ZINC000408534773 572187048 /nfs/dbraw/zinc/18/70/48/572187048.db2.gz RCBIYOMJUJMYIA-CAPFRKAQSA-N -2 1 520.567 3.637 40 10 KHCBML Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)cc(I)c3[O-])C2=O)cc1C ZINC000408776981 1066212137 /nfs/dbraw/zinc/21/21/37/1066212137.db2.gz UFTAECHGMRLZAS-VGOFMYFVSA-N -2 1 588.139 3.885 40 10 KHCBML COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)cc(I)c3[O-])C2=O)c(OC)cc1Cl ZINC000408783237 1066578160 /nfs/dbraw/zinc/57/81/60/1066578160.db2.gz MUCZPDVZODTLJY-ONNFQVAWSA-N -2 1 654.582 3.938 40 10 KHCBML COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000408783517 1066213579 /nfs/dbraw/zinc/21/35/79/1066213579.db2.gz MHXKZOXNVJHPFJ-KPKJPENVSA-N -2 1 510.138 3.901 40 10 KHCBML CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C(=O)NC2=S)c1 ZINC000408809733 1066582652 /nfs/dbraw/zinc/58/26/52/1066582652.db2.gz HTNQOOIBVFWVGW-WSDLNYQXSA-N -2 1 533.562 3.721 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408809816 1066582746 /nfs/dbraw/zinc/58/27/46/1066582746.db2.gz JMRROIVDLPJCKO-CIAFOILYSA-N -2 1 517.563 3.939 40 10 KHCBML CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C(=O)NC2=S)cc1 ZINC000408812195 1066581954 /nfs/dbraw/zinc/58/19/54/1066581954.db2.gz COHSFENEXDIMGM-LPYMAVHISA-N -2 1 533.562 3.721 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408814093 1066582276 /nfs/dbraw/zinc/58/22/76/1066582276.db2.gz RJULPTYVOULQJT-CIAFOILYSA-N -2 1 503.536 3.630 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408815878 1066581618 /nfs/dbraw/zinc/58/16/18/1066581618.db2.gz SRZXYEZTAHWUFS-CIAFOILYSA-N -2 1 517.563 3.939 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408847476 1066596200 /nfs/dbraw/zinc/59/62/00/1066596200.db2.gz MVHZYPLXXJXCDH-UDWIEESQSA-N -2 1 503.536 3.630 40 10 KHCBML COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000408848836 1066595863 /nfs/dbraw/zinc/59/58/63/1066595863.db2.gz WLPTXQLJWFPKKG-IZZDOVSWSA-N -2 1 514.101 3.731 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408849036 1066595953 /nfs/dbraw/zinc/59/59/53/1066595953.db2.gz UURYGJXXUOJDMW-WSDLNYQXSA-N -2 1 517.563 3.939 40 10 KHCBML CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C(=O)NC2=S)cc1 ZINC000408852196 1066221384 /nfs/dbraw/zinc/22/13/84/1066221384.db2.gz DCGDUGNWJXXAKU-LPYMAVHISA-N -2 1 517.563 3.884 40 10 KHCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)c(Cl)c1[O-] ZINC000408854707 1066594057 /nfs/dbraw/zinc/59/40/57/1066594057.db2.gz BMADZAZBYYWWOD-VZUCSPMQSA-N -2 1 509.696 3.602 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408854982 1066594111 /nfs/dbraw/zinc/59/41/11/1066594111.db2.gz BOHBGRVGYUJKTM-WSDLNYQXSA-N -2 1 517.563 3.939 40 10 KHCBML COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000408913111 1066606850 /nfs/dbraw/zinc/60/68/50/1066606850.db2.gz SOVDJUVAHDKVGB-VZUCSPMQSA-N -2 1 514.101 3.731 40 10 KHCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)c(Br)c1[O-] ZINC000408955143 1066636104 /nfs/dbraw/zinc/63/61/04/1066636104.db2.gz SSKNMYDGBWICKH-VZUCSPMQSA-N -2 1 554.147 3.711 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000409189280 1066762955 /nfs/dbraw/zinc/76/29/55/1066762955.db2.gz OOZZYNYKMNVPAK-RGVLZGJSSA-N -2 1 503.536 3.630 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000409190716 1066762343 /nfs/dbraw/zinc/76/23/43/1066762343.db2.gz QACFPDOEJRLEIB-UDWIEESQSA-N -2 1 503.536 3.630 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000409192300 1066761966 /nfs/dbraw/zinc/76/19/66/1066761966.db2.gz AQHDZCGTWCNPOS-VXLYETTFSA-N -2 1 523.954 3.975 40 10 KHCBML Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000409196039 1066760859 /nfs/dbraw/zinc/76/08/59/1066760859.db2.gz YIKCWUMTJOEBNJ-UDWIEESQSA-N -2 1 503.536 3.630 40 10 KHCBML CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(OC)c([O-])c(Br)c2Br)C1=O ZINC000409251001 1066774691 /nfs/dbraw/zinc/77/46/91/1066774691.db2.gz ZJGUMKKMZZBYPR-DHZHZOJOSA-N -2 1 540.164 3.991 40 10 KHCBML CCN(CC)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409342059 1066798765 /nfs/dbraw/zinc/79/87/65/1066798765.db2.gz DBWVFEJUMKMOQY-LUAWRHEFSA-N -2 1 524.490 3.738 40 10 KHCBML