smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(I)c1[O-] ZINC000001416631 551666559 /nfs/dbraw/zinc/66/65/59/551666559.db2.gz DAXVLOBHOJHTNO-XNTDXEJSSA-N -1 3 526.377 3.942 50 10 KHCAHM Cc1cc(C(=O)CSc2n[n-]c(-c3cccs3)n2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002662724 552150500 /nfs/dbraw/zinc/15/05/00/552150500.db2.gz GKXJBZNQCVEDLS-UHFFFAOYSA-N -1 3 543.696 3.937 50 10 KHCAHM Cc1cc(C(=O)COC(=O)c2ccc(Cl)cc2[O-])c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003306339 552349220 /nfs/dbraw/zinc/34/92/20/552349220.db2.gz DTLMHYWRTCSFMB-UHFFFAOYSA-N -1 3 533.002 3.514 50 10 KHCAHM COc1cc(Br)c(Br)c([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1[O-] ZINC000009186607 553217664 /nfs/dbraw/zinc/21/76/64/553217664.db2.gz XOPSHRVEBZDZOT-HNNXBMFYSA-N -1 3 503.216 3.829 50 10 KHCAHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)SC2=S)c(Cl)c1 ZINC000009235482 553225320 /nfs/dbraw/zinc/22/53/20/553225320.db2.gz HNMVRBDEZGFKON-XDHOZWIPSA-N -1 3 519.004 3.939 50 10 KHCAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009308970 553237727 /nfs/dbraw/zinc/23/77/27/553237727.db2.gz DNPQPVXFQNUWIN-HMMYKYKNSA-N -1 3 518.492 3.783 50 10 KHCAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009349796 553245068 /nfs/dbraw/zinc/24/50/68/553245068.db2.gz BBQUKNPVFJTWJU-HMMYKYKNSA-N -1 3 501.008 3.994 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3ccc(C)c(Cl)c3)CC2)cc1 ZINC000009490748 553274072 /nfs/dbraw/zinc/27/40/72/553274072.db2.gz JQTSMECYSHHJAT-UHFFFAOYSA-N -1 3 525.034 3.520 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3ccc(C)c(Cl)c3)CC2)cc1 ZINC000009490748 553274070 /nfs/dbraw/zinc/27/40/70/553274070.db2.gz JQTSMECYSHHJAT-UHFFFAOYSA-N -1 3 525.034 3.520 50 10 KHCAHM CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000009510411 553276000 /nfs/dbraw/zinc/27/60/00/553276000.db2.gz QLGRXBMXJQLIQF-VWDBNSKXSA-N -1 3 509.562 3.952 50 10 KHCAHM O=C1c2cccc(N3CCN(Cc4cc(Cl)ccc4[O-])CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000015007418 553525202 /nfs/dbraw/zinc/52/52/02/553525202.db2.gz XDQKXDWACLYQAV-UHFFFAOYSA-N -1 3 505.958 3.893 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3cccc4ccccc43)CC2)cc1 ZINC000017357195 553594496 /nfs/dbraw/zinc/59/44/96/553594496.db2.gz FEOXKXGGURBNAJ-UHFFFAOYSA-N -1 3 526.622 3.712 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3cccc4ccccc43)CC2)cc1 ZINC000017357195 553594493 /nfs/dbraw/zinc/59/44/93/553594493.db2.gz FEOXKXGGURBNAJ-UHFFFAOYSA-N -1 3 526.622 3.712 50 10 KHCAHM CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c([O-])c(CN(C)C)c21 ZINC000019954949 553648149 /nfs/dbraw/zinc/64/81/49/553648149.db2.gz JFYQRVBFTIWYAP-UHFFFAOYSA-N -1 3 509.422 3.859 50 10 KHCAHM Cc1ccccc1C[N@H+]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CC1 ZINC000032914580 553876187 /nfs/dbraw/zinc/87/61/87/553876187.db2.gz BBDJIINIESGOAM-UHFFFAOYSA-N -1 3 524.599 3.758 50 10 KHCAHM Cc1ccccc1C[N@@H+]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CC1 ZINC000032914580 553876184 /nfs/dbraw/zinc/87/61/84/553876184.db2.gz BBDJIINIESGOAM-UHFFFAOYSA-N -1 3 524.599 3.758 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000033358177 553953435 /nfs/dbraw/zinc/95/34/35/553953435.db2.gz ROYOSFYIGLKZEA-UHFFFAOYSA-N -1 3 545.452 3.865 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000033358177 553953431 /nfs/dbraw/zinc/95/34/31/553953431.db2.gz ROYOSFYIGLKZEA-UHFFFAOYSA-N -1 3 545.452 3.865 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000033358178 553953307 /nfs/dbraw/zinc/95/33/07/553953307.db2.gz OWIHDAMKMMTROJ-UHFFFAOYSA-N -1 3 544.559 3.577 50 10 KHCAHM COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000033358178 553953304 /nfs/dbraw/zinc/95/33/04/553953304.db2.gz OWIHDAMKMMTROJ-UHFFFAOYSA-N -1 3 544.559 3.577 50 10 KHCAHM COc1ccc(CCN2CC(=O)N3CCCC(c4cc([N-]S(=O)(=O)c5ccc(C)cc5)ccc4O)=C3C2=O)cc1OC ZINC000098048359 554161499 /nfs/dbraw/zinc/16/14/99/554161499.db2.gz YCJKFUYSSHSLAN-UHFFFAOYSA-N -1 3 591.686 3.937 50 10 KHCAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000101191961 554670864 /nfs/dbraw/zinc/67/08/64/554670864.db2.gz RDTGQKCTNSELIJ-HMMYKYKNSA-N -1 3 534.560 3.948 50 10 KHCAHM Cc1cc(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1-c1ccc(Br)c(C)c1 ZINC000103129153 555297458 /nfs/dbraw/zinc/29/74/58/555297458.db2.gz NLZTVZLAYCGRKI-UHFFFAOYSA-N -1 3 524.371 3.594 50 10 KHCAHM CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]C(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1 ZINC000103334575 555360630 /nfs/dbraw/zinc/36/06/30/555360630.db2.gz YTVBOPDLKIFBAR-UHFFFAOYSA-N -1 3 537.550 3.662 50 10 KHCAHM CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000229885371 572165032 /nfs/dbraw/zinc/16/50/32/572165032.db2.gz QLGRXBMXJQLIQF-OKUYAMHMSA-N -1 3 509.562 3.952 50 10 KHCAHM CCOC(=O)CN(CC(=O)OCC)Cc1c([O-])ccc2c1Oc1c(ccc(O)c1CN(CC(=O)OCC)CC(=O)OCC)C21OC(=O)c2ccccc21 ZINC000230402953 572186272 /nfs/dbraw/zinc/18/62/72/572186272.db2.gz AWKMLDYACNCHOZ-UHFFFAOYSA-N -1 3 734.755 3.522 50 10 KHCAHM CCc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245327759 572234061 /nfs/dbraw/zinc/23/40/61/572234061.db2.gz QLGRXBMXJQLIQF-TUAOVVRQSA-N -1 3 509.562 3.952 50 10 KHCAHM CCc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245327760 572234453 /nfs/dbraw/zinc/23/44/53/572234453.db2.gz QLGRXBMXJQLIQF-YRIIQKNPSA-N -1 3 509.562 3.952 50 10 KHCAHM COc1ccc(C(=O)[N-]c2cc3c(cc2NC(=O)c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc2[n+]3[O-])cc1OC ZINC000247933857 572249883 /nfs/dbraw/zinc/24/98/83/572249883.db2.gz TZZKXGBJLWGRCX-UHFFFAOYSA-N -1 3 570.558 3.799 50 10 KHCAHM COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253405757 572286210 /nfs/dbraw/zinc/28/62/10/572286210.db2.gz ILHHMJIMIBYVMI-HSZRJFAPSA-N -1 3 544.551 3.973 50 10 KHCAHM COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253405758 572286321 /nfs/dbraw/zinc/28/63/21/572286321.db2.gz ILHHMJIMIBYVMI-QHCPKHFHSA-N -1 3 544.551 3.973 50 10 KHCAHM COC(=O)C[C@@H](c1c(Cl)nc2sccn21)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253408391 572286829 /nfs/dbraw/zinc/28/68/29/572286829.db2.gz KREGYPVFEBRLPV-IBGZPJMESA-N -1 3 559.044 3.734 50 10 KHCAHM COC(=O)C[C@H](c1c(Cl)nc2sccn21)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253408395 572286889 /nfs/dbraw/zinc/28/68/89/572286889.db2.gz KREGYPVFEBRLPV-LJQANCHMSA-N -1 3 559.044 3.734 50 10 KHCAHM COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253411534 572287508 /nfs/dbraw/zinc/28/75/08/572287508.db2.gz OTGHTICUEUGIPR-FQEVSTJZSA-N -1 3 532.515 3.789 50 10 KHCAHM COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253411536 572287711 /nfs/dbraw/zinc/28/77/11/572287711.db2.gz OTGHTICUEUGIPR-HXUWFJFHSA-N -1 3 532.515 3.789 50 10 KHCAHM COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253412809 572288216 /nfs/dbraw/zinc/28/82/16/572288216.db2.gz SCSGTOUAMKLAGN-NRFANRHFSA-N -1 3 514.525 3.649 50 10 KHCAHM COC(=O)C[C@H](c1ccc(F)c(F)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253412810 572288262 /nfs/dbraw/zinc/28/82/62/572288262.db2.gz SCSGTOUAMKLAGN-OAQYLSRUSA-N -1 3 514.525 3.649 50 10 KHCAHM CCc1c2c(cc(=O)n1C1CCN(Cc3ccc(C)cc3)CC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000669638695 1066497931 /nfs/dbraw/zinc/49/79/31/1066497931.db2.gz QALRXLQBQWGLSW-UHFFFAOYSA-O -1 3 500.648 3.863 50 10 KHCAHM