smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCCO)cccc34)cc2)n1 ZINC000005729430 561697756 /nfs/dbraw/zinc/69/77/56/561697756.db2.gz FGLYLAFLVHXJAK-UHFFFAOYSA-N 0 1 542.621 4.061 1 10 KICFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000013863513 561735084 /nfs/dbraw/zinc/73/50/84/561735084.db2.gz AZLKINFIDKGNCS-QVIHXGFCSA-N 0 1 512.958 4.496 1 10 KICFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000013863515 561735087 /nfs/dbraw/zinc/73/50/87/561735087.db2.gz QTOZDYOMXRENJH-QVIHXGFCSA-N 0 1 512.958 4.496 1 10 KICFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(NC(C)=O)cc2nc2cc(NC(C)=O)ccc21 ZINC000026845725 561826555 /nfs/dbraw/zinc/82/65/55/561826555.db2.gz LFCVULUSQZAVSE-UHFFFAOYSA-N 0 1 507.572 4.429 1 10 KICFMN COCCOc1c(F)cc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F ZINC000028103063 561901902 /nfs/dbraw/zinc/90/19/02/561901902.db2.gz YJKGBAFUWWZXHS-UHFFFAOYSA-N 0 1 561.593 4.259 1 10 KICFMN COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C)c1 ZINC000028119665 561904365 /nfs/dbraw/zinc/90/43/65/561904365.db2.gz ACXYAWRZKJOIKY-UHFFFAOYSA-N 0 1 539.640 4.289 1 10 KICFMN CN(C)c1ccc(C(O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(N(C)C)cc2)cc1 ZINC000028381514 561920189 /nfs/dbraw/zinc/92/01/89/561920189.db2.gz GSKSGCMDDSFQPT-UHFFFAOYSA-N 0 1 564.796 4.056 1 10 KICFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CCN=[N+]=[N-] ZINC000028770849 561961283 /nfs/dbraw/zinc/96/12/83/561961283.db2.gz XEBHOLAXAUQAMQ-LGTXBLIGSA-N 0 1 610.760 4.090 1 10 KICFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1 ZINC000034177538 562038390 /nfs/dbraw/zinc/03/83/90/562038390.db2.gz PLPNMCHGFSQPKI-UHFFFAOYSA-N 0 1 507.033 4.468 1 10 KICFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(S(C)(=O)=O)c2)cc1 ZINC000036414672 562060598 /nfs/dbraw/zinc/06/05/98/562060598.db2.gz SFEITTVAHPCONL-UHFFFAOYSA-N 0 1 507.033 4.468 1 10 KICFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2ccncc2)cc1 ZINC000038662933 562072311 /nfs/dbraw/zinc/07/23/11/562072311.db2.gz YIWBFVJIIDYUAN-UHFFFAOYSA-N 0 1 527.668 4.195 1 10 KICFMN CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc2N1C1CCCC1 ZINC000043205414 562647016 /nfs/dbraw/zinc/64/70/16/562647016.db2.gz UKDYPCZCLRCOMP-HXUWFJFHSA-N 0 1 533.599 4.375 1 10 KICFMN CCOC(=O)c1c(C[S@@](=O)c2ccc(F)cc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000059422477 562702014 /nfs/dbraw/zinc/70/20/14/562702014.db2.gz VURUCJGJGLZSIP-UMSFTDKQSA-N 0 1 553.450 4.102 1 10 KICFMN CCOC(=O)c1c(C[S@](=O)c2ccc(F)cc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000059422478 562702037 /nfs/dbraw/zinc/70/20/37/562702037.db2.gz VURUCJGJGLZSIP-UUWRZZSWSA-N 0 1 553.450 4.102 1 10 KICFMN CN(C)c1ccc(-c2nc3c(ncc(Br)c3N3CCN(CC(=O)Nc4ccccc4)CC3)[nH]2)cc1 ZINC000066112040 562711959 /nfs/dbraw/zinc/71/19/59/562711959.db2.gz HQYNZSUEBKJXEL-UHFFFAOYSA-N 0 1 534.462 4.214 1 10 KICFMN Cc1c2cc3c(cc2oc1C(=O)c1ccc(Br)cc1)occ(C=C1C(=O)NC(=O)NC1=O)c3=O ZINC000069062025 562716317 /nfs/dbraw/zinc/71/63/17/562716317.db2.gz LOPWCJDPSTWZAD-UHFFFAOYSA-N 0 1 521.279 4.431 1 10 KICFMN CC[NH+](CC)Cc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)cc(CC=C(C)C)c1O ZINC000072124853 562725095 /nfs/dbraw/zinc/72/50/95/562725095.db2.gz HBNUKMHNLMOGPD-KGXZHFCSSA-N 0 1 697.782 4.469 1 10 KICFMN CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c(O)c(C[NH+]5CCCC5)c4)c(=O)oc3c2C)OC1(C)C ZINC000072125751 562725205 /nfs/dbraw/zinc/72/52/05/562725205.db2.gz PWKSZEUIJZDUKO-KGXZHFCSSA-N 0 1 695.766 4.223 1 10 KICFMN CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1 ZINC000073239901 562736848 /nfs/dbraw/zinc/73/68/48/562736848.db2.gz KZKAHLUAYFSINX-UHFFFAOYSA-N 0 1 543.472 4.000 1 10 KICFMN CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1 ZINC000073390741 562738601 /nfs/dbraw/zinc/73/86/01/562738601.db2.gz WAQLLQUEYANORM-UHFFFAOYSA-N 0 1 569.510 4.187 1 10 KICFMN C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)[C@H](Cc1ccccc1)c1ccc(CO)cc1)C(=O)c1ccccc1C2=O ZINC000085592636 291822958 /nfs/dbraw/zinc/82/29/58/291822958.db2.gz WBRCDSAGXMFJIA-MVFSLLRASA-N 0 1 676.766 4.305 1 10 biogenic,in-vitro KICFMN CCCCC[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592668 560065684 /nfs/dbraw/zinc/06/56/84/560065684.db2.gz ZBHANKBPUHAHMD-BSIPUOHMSA-N 0 1 564.679 4.147 1 10 biogenic,in-vitro KICFMN CCCCCCOC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592674 291831300 /nfs/dbraw/zinc/83/13/00/291831300.db2.gz KOAKTEOLSWNNOX-VWPNTFDMSA-N 0 1 506.599 4.006 1 10 biogenic,in-vitro KICFMN COc1c(O)c(O)cc2c1CC[C@@H](Cc1ccccc1)[C@@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1 ZINC000085625446 560069329 /nfs/dbraw/zinc/06/93/29/560069329.db2.gz XWDVTTHGZGITAV-RSEQLOHWSA-N 0 1 535.637 4.339 1 10 biogenic,in-vitro KICFMN COc1cc([C@H](CCc2ccccc2CCCO)C[C@@H](O)CC(=O)CCc2ccc(O)c(OCN)c2)cc(O)c1O ZINC000085625462 560069363 /nfs/dbraw/zinc/06/93/63/560069363.db2.gz VMWTUKLRSGRCQJ-SHQCIBLASA-N 0 1 567.679 4.091 1 10 biogenic,in-vitro KICFMN COc1cc([C@H](CCc2ccccc2)C[C@@H](O)CC(=O)CCc2ccc(O)c(OCN)c2)cc(O)c1O ZINC000085625502 560069341 /nfs/dbraw/zinc/06/93/41/560069341.db2.gz BDUWNDSJEVEESB-ZJSXRUAMSA-N 0 1 509.599 4.166 1 10 biogenic,in-vitro KICFMN CNCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625520 560069324 /nfs/dbraw/zinc/06/93/24/560069324.db2.gz JGFOSABSSZCAJZ-WIOPSUGQSA-N 0 1 523.626 4.427 1 10 biogenic,in-vitro KICFMN COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)cn2)c1C ZINC000095562708 562763764 /nfs/dbraw/zinc/76/37/64/562763764.db2.gz IMUXGXPRDBYGBU-CSDGHANUSA-N 0 1 582.749 4.010 1 10 KICFMN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095567707 562766035 /nfs/dbraw/zinc/76/60/35/562766035.db2.gz WIYHORLWMFSPCL-FILQNJKGSA-N 0 1 569.743 4.409 1 10 KICFMN CC(C)OC(=O)OCOc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OCOC(=O)OC(C)C)c2=O ZINC000096906478 562798779 /nfs/dbraw/zinc/79/87/79/562798779.db2.gz MOWGXUNDYZPGPK-UHFFFAOYSA-N 0 1 534.470 4.373 1 10 KICFMN CCOC(=O)c1c(C[S@](=O)c2cccc(F)c2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000103262215 562821610 /nfs/dbraw/zinc/82/16/10/562821610.db2.gz UZXSLWODKAFBES-UUWRZZSWSA-N 0 1 553.450 4.102 1 10 KICFMN CCOC(=O)c1c(C[S@@](=O)c2cccc(F)c2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000103262216 562821625 /nfs/dbraw/zinc/82/16/25/562821625.db2.gz UZXSLWODKAFBES-UMSFTDKQSA-N 0 1 553.450 4.102 1 10 KICFMN COc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4[nH]cnc43)c(O)c3ccccc23)cc1OC ZINC000103267395 562822425 /nfs/dbraw/zinc/82/24/25/562822425.db2.gz OGYAOIRZEOKQGD-UHFFFAOYSA-N 0 1 509.569 4.181 1 10 KICFMN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)c[n+]1[O-] ZINC000113626834 562826706 /nfs/dbraw/zinc/82/67/06/562826706.db2.gz ITIVVPSRJXMQDB-UHFFFAOYSA-N 0 1 501.004 4.382 1 10 KICFMN COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000150554611 562844700 /nfs/dbraw/zinc/84/47/00/562844700.db2.gz DZGBXOVHGNYJRY-KBVPHHNESA-N 0 1 745.851 4.095 1 10 KICFMN Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)cc[n+]1[O-] ZINC000166294948 562850379 /nfs/dbraw/zinc/85/03/79/562850379.db2.gz SQCDQVFKGKHNKU-UHFFFAOYSA-N 0 1 501.004 4.382 1 10 KICFMN O=C1N=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)SC1=Cc1coc2ccccc2c1=O ZINC000299854972 562891512 /nfs/dbraw/zinc/89/15/12/562891512.db2.gz ARQBPJLZZVFUBU-WOJGMQOQSA-N 0 1 510.578 4.133 1 10 KICFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC3=NC(=O)C(=Cc4coc5ccccc5c4=O)S3)cc2)n1 ZINC000299865837 562894503 /nfs/dbraw/zinc/89/45/03/562894503.db2.gz USWDGTWLHOHCHL-CIAFOILYSA-N 0 1 533.591 4.083 1 10 KICFMN CC1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2cc(Br)cc(Br)c2O)C1 ZINC000653718463 562908626 /nfs/dbraw/zinc/90/86/26/562908626.db2.gz AQRISIKIXBWSGQ-HNNXBMFYSA-N 0 1 519.171 4.337 1 10 KICFMN CC1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2cc(Br)cc(Br)c2O)C1 ZINC000653718464 562908632 /nfs/dbraw/zinc/90/86/32/562908632.db2.gz AQRISIKIXBWSGQ-OAHLLOKOSA-N 0 1 519.171 4.337 1 10 KICFMN COc1ccc(COCCN(CCOCc2ccc(Br)cc2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000653779432 562912011 /nfs/dbraw/zinc/91/20/11/562912011.db2.gz AGFOAWRTVDVKEB-UHFFFAOYSA-N 0 1 608.489 4.447 1 10 KICFMN O=C1NC(=O)C(=Cc2ccc(N(CCO)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1 ZINC000653779460 562912009 /nfs/dbraw/zinc/91/20/09/562912009.db2.gz MYRYNNRIXZGZFK-UHFFFAOYSA-N 0 1 561.638 4.243 1 10 KICFMN C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000072141344 562729367 /nfs/dbraw/zinc/72/93/67/562729367.db2.gz JGZXBABAHUXSMS-QXFFIUSXSA-N 0 1 569.743 4.378 3 10 KICFMN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095569455 562767470 /nfs/dbraw/zinc/76/74/70/562767470.db2.gz WIYHORLWMFSPCL-WLCCTRHUSA-N 0 1 569.743 4.409 3 10 KICFMN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095570151 562767967 /nfs/dbraw/zinc/76/79/67/562767967.db2.gz WIYHORLWMFSPCL-ZJKUCEDFSA-N 0 1 569.743 4.409 3 10 KICFMN