smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000002200619 551792702 /nfs/dbraw/zinc/79/27/02/551792702.db2.gz KTCBRFIAUWXXAX-MQEPLNOPSA-N -1 2 535.376 3.115 50 30 KGEALM COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000002200619 551792700 /nfs/dbraw/zinc/79/27/00/551792700.db2.gz KTCBRFIAUWXXAX-MQEPLNOPSA-N -1 2 535.376 3.115 50 30 KGEALM COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)nn1 ZINC000005345206 552497895 /nfs/dbraw/zinc/49/78/95/552497895.db2.gz BFJHWCXQRAJWLE-KEBDBYFISA-N -1 2 508.310 3.413 50 30 KGEALM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000032985269 553886213 /nfs/dbraw/zinc/88/62/13/553886213.db2.gz GZUWJHIXCINCRT-UHFFFAOYSA-N -1 2 501.515 3.048 50 30 KGEALM COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000097968292 553929915 /nfs/dbraw/zinc/92/99/15/553929915.db2.gz KTCBRFIAUWXXAX-GQLBNTDBSA-N -1 2 535.376 3.115 50 30 KGEALM COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000097968292 553929914 /nfs/dbraw/zinc/92/99/14/553929914.db2.gz KTCBRFIAUWXXAX-GQLBNTDBSA-N -1 2 535.376 3.115 50 30 KGEALM C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000097984886 554019339 /nfs/dbraw/zinc/01/93/39/554019339.db2.gz XWHTWVKEDAEYHY-BGYRXZFFSA-N -1 2 616.728 3.581 50 30 KGEALM C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000097984886 554019335 /nfs/dbraw/zinc/01/93/35/554019335.db2.gz XWHTWVKEDAEYHY-BGYRXZFFSA-N -1 2 616.728 3.581 50 30 KGEALM C=C1[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000097984887 554019198 /nfs/dbraw/zinc/01/91/98/554019198.db2.gz XWHTWVKEDAEYHY-WOJBJXKFSA-N -1 2 616.728 3.581 50 30 KGEALM C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000097984888 554019210 /nfs/dbraw/zinc/01/92/10/554019210.db2.gz XWHTWVKEDAEYHY-PMACEKPBSA-N -1 2 616.728 3.581 50 30 KGEALM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4cccc5c(=O)[nH][nH]c(=O)c45)c3=O)n2)cc1 ZINC000100006022 554178251 /nfs/dbraw/zinc/17/82/51/554178251.db2.gz OIMKFBXEAAARBS-WMMMYUQOSA-N -1 2 582.558 3.476 50 30 KGEALM COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000100798672 554474098 /nfs/dbraw/zinc/47/40/98/554474098.db2.gz YJIMAYZROSDRGK-UHFFFAOYSA-N -1 2 577.648 3.256 50 30 KGEALM COc1ccc(/C=N\N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000100848680 554491823 /nfs/dbraw/zinc/49/18/23/554491823.db2.gz KTCBRFIAUWXXAX-MBTNSHOVSA-N -1 2 535.376 3.115 50 30 KGEALM COc1ccc(/C=N\N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000100848680 554491820 /nfs/dbraw/zinc/49/18/20/554491820.db2.gz KTCBRFIAUWXXAX-MBTNSHOVSA-N -1 2 535.376 3.115 50 30 KGEALM COc1ccc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000100848683 554491802 /nfs/dbraw/zinc/49/18/02/554491802.db2.gz KTCBRFIAUWXXAX-VEKQOBIDSA-N -1 2 535.376 3.115 50 30 KGEALM COc1ccc(/C=N\N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)[O-])c1OC ZINC000100848683 554491798 /nfs/dbraw/zinc/49/17/98/554491798.db2.gz KTCBRFIAUWXXAX-VEKQOBIDSA-N -1 2 535.376 3.115 50 30 KGEALM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)s1 ZINC000102955672 555173713 /nfs/dbraw/zinc/17/37/13/555173713.db2.gz WCPRYFJFPLYMOA-UHFFFAOYSA-N -1 2 553.651 3.254 50 30 KGEALM COC(=O)C[C@@H](c1ccc(OC)cc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(OC)cc2)C(=O)C1=O ZINC000217952398 1059580293 /nfs/dbraw/zinc/58/02/93/1059580293.db2.gz BMPJIMAACJORLP-BGYRXZFFSA-N -1 2 524.522 3.473 50 30 KGEALM COC(=O)C[C@H](c1ccc(OC)cc1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(OC)cc2)C(=O)C1=O ZINC000217952398 1059580279 /nfs/dbraw/zinc/58/02/79/1059580279.db2.gz BMPJIMAACJORLP-BGYRXZFFSA-N -1 2 524.522 3.473 50 30 KGEALM COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(C(=O)OC)cc2)C(=O)C1=O ZINC000217970968 571602786 /nfs/dbraw/zinc/60/27/86/571602786.db2.gz NZRVAJGQSHVAJR-BGYRXZFFSA-N -1 2 580.542 3.029 50 30 KGEALM COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(C(=O)OC)cc2)C(=O)C1=O ZINC000217970968 571602784 /nfs/dbraw/zinc/60/27/84/571602784.db2.gz NZRVAJGQSHVAJR-BGYRXZFFSA-N -1 2 580.542 3.029 50 30 KGEALM COC(=O)C[C@@H](c1cc(OC)cc(OC)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cc(OC)cc(OC)c2)C(=O)C1=O ZINC000217973252 571602931 /nfs/dbraw/zinc/60/29/31/571602931.db2.gz NPTCIGBUZPCHKK-SZPZYZBQSA-N -1 2 584.574 3.491 50 30 KGEALM COC(=O)C[C@H](c1cc(OC)cc(OC)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2cc(OC)cc(OC)c2)C(=O)C1=O ZINC000217973252 571602928 /nfs/dbraw/zinc/60/29/28/571602928.db2.gz NPTCIGBUZPCHKK-SZPZYZBQSA-N -1 2 584.574 3.491 50 30 KGEALM COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(OC)c(OC)c2)C(=O)C1=O ZINC000218105795 571603579 /nfs/dbraw/zinc/60/35/79/571603579.db2.gz DDAKCRWUJPNJIF-HDICACEKSA-N -1 2 584.574 3.491 50 30 KGEALM COC(=O)C[C@H](c1ccc(OC)c(OC)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(OC)c(OC)c2)C(=O)C1=O ZINC000218105795 571603578 /nfs/dbraw/zinc/60/35/78/571603578.db2.gz DDAKCRWUJPNJIF-HDICACEKSA-N -1 2 584.574 3.491 50 30 KGEALM COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2OCC(=O)[O-])cc1 ZINC000253995105 1060007878 /nfs/dbraw/zinc/00/78/78/1060007878.db2.gz PCSHDEJXEHLSFX-UHFFFAOYSA-N -1 2 500.489 3.314 50 30 KGEALM COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccccc2OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000254345076 1060008572 /nfs/dbraw/zinc/00/85/72/1060008572.db2.gz VJJRKUBQYFZLJW-UHFFFAOYSA-N -1 2 500.489 3.314 50 30 KGEALM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NC2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1 ZINC000254518026 1060012185 /nfs/dbraw/zinc/01/21/85/1060012185.db2.gz WAKBSQZXJFXUOF-UHFFFAOYSA-N -1 2 548.530 3.227 50 30 KGEALM