smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)n1 ZINC000019931589 553635056 /nfs/dbraw/zinc/63/50/56/553635056.db2.gz OODNQBSULPIEOX-UHFFFAOYSA-N -2 1 501.590 2.822 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C(=O)NC(C)C ZINC000020485652 553658846 /nfs/dbraw/zinc/65/88/46/553658846.db2.gz DXHHZGKKSXKHDQ-UHFFFAOYSA-N -2 1 519.605 2.533 40 0 KFABML Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)n1 ZINC000020490086 553660395 /nfs/dbraw/zinc/66/03/95/553660395.db2.gz YUCSGYHJNFINDH-UHFFFAOYSA-N -2 1 501.590 2.822 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C(=O)N1CCCC1 ZINC000022519002 553743822 /nfs/dbraw/zinc/74/38/22/553743822.db2.gz UPZDUHFRNVYGNN-UHFFFAOYSA-N -2 1 516.601 2.928 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)NC(C)C ZINC000026112321 553815642 /nfs/dbraw/zinc/81/56/42/553815642.db2.gz WAEYPEVSHCTNKA-UHFFFAOYSA-N -2 1 510.619 2.892 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1N1CCCC1=O ZINC000030873700 553860543 /nfs/dbraw/zinc/86/05/43/553860543.db2.gz LQTXIOPSNUCSEX-UHFFFAOYSA-N -2 1 508.603 2.880 40 0 KFABML COc1ccc(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000034199141 291765391 /nfs/dbraw/zinc/76/53/91/291765391.db2.gz NGMYNFJANBHLKA-XAPMVYOVSA-N -2 1 514.527 2.595 40 0 biogenic,in-vivo KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1I ZINC000059852667 554452100 /nfs/dbraw/zinc/45/21/00/554452100.db2.gz CJSFWFMDRCTWJU-UHFFFAOYSA-N -2 1 545.380 3.296 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C(=O)N1CCCC1 ZINC000059853375 554454010 /nfs/dbraw/zinc/45/40/10/554454010.db2.gz XGGHWWZYSBJILI-UHFFFAOYSA-N -2 1 531.616 2.631 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000060018602 554489938 /nfs/dbraw/zinc/48/99/38/554489938.db2.gz ZTQOUHFPDREXQP-UHFFFAOYSA-N -2 1 544.655 3.564 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1N1CCCC1=O ZINC000060060704 554500394 /nfs/dbraw/zinc/50/03/94/554500394.db2.gz QNYPWSPUTQDKPG-UHFFFAOYSA-N -2 1 531.616 2.830 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCCC1 ZINC000060061033 554501739 /nfs/dbraw/zinc/50/17/39/554501739.db2.gz SFDMTGRAQVVSNO-UHFFFAOYSA-N -2 1 545.643 2.940 40 0 KFABML C[C@H](NC(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000071788529 553639546 /nfs/dbraw/zinc/63/95/46/553639546.db2.gz OILLZJPGYPGMAL-YDNHHRFVSA-N -2 1 588.661 2.620 40 0 KFABML C[C@H](NC(=O)[C@H](C)N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000071788530 553639541 /nfs/dbraw/zinc/63/95/41/553639541.db2.gz OILLZJPGYPGMAL-XMODGQSNSA-N -2 1 588.661 2.620 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1C(=O)NC(C)C ZINC000215898334 571586835 /nfs/dbraw/zinc/58/68/35/571586835.db2.gz UVWDWWUFXWONEA-UHFFFAOYSA-N -2 1 533.632 2.842 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1C(=O)N1CCCCC1 ZINC000215912759 571587322 /nfs/dbraw/zinc/58/73/22/571587322.db2.gz YJLACRRITWMONR-UHFFFAOYSA-N -2 1 531.616 2.713 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000215914731 571587525 /nfs/dbraw/zinc/58/75/25/571587525.db2.gz RVOLEBPWOUVBGF-UHFFFAOYSA-N -2 1 545.643 2.959 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1N1CCCC1=O ZINC000216420814 571595857 /nfs/dbraw/zinc/59/58/57/571595857.db2.gz QVVWUJYREBUXOI-UHFFFAOYSA-N -2 1 517.589 2.522 40 0 KFABML COc1ccc(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000238766833 572188175 /nfs/dbraw/zinc/18/81/75/572188175.db2.gz NGMYNFJANBHLKA-VOVROMDUSA-N -2 1 514.527 2.595 40 0 KFABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)N1CCCC1 ZINC000408693296 1059558489 /nfs/dbraw/zinc/55/84/89/1059558489.db2.gz NAUITSMZNFGADF-UHFFFAOYSA-N -2 1 522.630 2.989 40 0 KFABML CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)N1CCOCC1 ZINC000408714618 1059563394 /nfs/dbraw/zinc/56/33/94/1059563394.db2.gz KVTDVBBQNHJPON-UHFFFAOYSA-N -2 1 554.697 2.939 40 0 KFABML Cn1c([O-])c(C(c2cc(Br)c(O)c(I)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409097838 1059677537 /nfs/dbraw/zinc/67/75/37/1059677537.db2.gz OENMPTUBAFXALA-UHFFFAOYSA-N -2 1 653.318 2.884 40 0 KFABML O=C([O-])CN1C(=O)S/C(=C/c2cc(I)cc(I)c2[O-])C1=O ZINC000409123153 1059687650 /nfs/dbraw/zinc/68/76/50/1059687650.db2.gz FEYQIWSYZXGQBT-KRXBUXKQSA-N -2 1 531.065 2.722 40 0 KFABML COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](CO)C(=O)[O-])c([O-])c3)c(OC)c2)c(OC)c1 ZINC000514288065 560035663 /nfs/dbraw/zinc/03/56/63/560035663.db2.gz MSLCKSISNXSJJH-FQEVSTJZSA-N -2 1 597.573 2.957 40 0 biogenic,in-vitro KFABML COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](CO)C(=O)[O-])c([O-])c3)c(OC)c2)c(OC)c1 ZINC000514288066 560035653 /nfs/dbraw/zinc/03/56/53/560035653.db2.gz MSLCKSISNXSJJH-HXUWFJFHSA-N -2 1 597.573 2.957 40 0 biogenic,in-vitro KFABML O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1 ZINC000575425958 1059425532 /nfs/dbraw/zinc/42/55/32/1059425532.db2.gz JSDSQQZZZBMBDX-PMACEKPBSA-N -2 1 679.534 2.544 40 0 KFABML O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1 ZINC000575425959 1059434025 /nfs/dbraw/zinc/43/40/25/1059434025.db2.gz JSDSQQZZZBMBDX-UXHICEINSA-N -2 1 679.534 2.544 40 0 KFABML O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1 ZINC000575425960 1059434102 /nfs/dbraw/zinc/43/41/02/1059434102.db2.gz JSDSQQZZZBMBDX-VQTJNVASSA-N -2 1 679.534 2.544 40 0 KFABML O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)c1 ZINC000575425961 1059434078 /nfs/dbraw/zinc/43/40/78/1059434078.db2.gz JSDSQQZZZBMBDX-WOJBJXKFSA-N -2 1 679.534 2.544 40 0 KFABML CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000584578827 1059049857 /nfs/dbraw/zinc/04/98/57/1059049857.db2.gz PAEBIVWUMLRPSK-AEHQLWAISA-N -3 1 776.366 2.851 40 0 KFABML CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000584578827 1059049835 /nfs/dbraw/zinc/04/98/35/1059049835.db2.gz PAEBIVWUMLRPSK-AEHQLWAISA-N -3 1 776.366 2.851 40 0 KFABML