smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cc(OC)ccc2OC)c1 ZINC000000841054 551547553 /nfs/dbraw/zinc/54/75/53/551547553.db2.gz MNWFKIASCCDVSG-UHFFFAOYSA-N -1 2 558.634 4.476 50 0 KIAALM COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO ZINC000001538857 551684018 /nfs/dbraw/zinc/68/40/18/551684018.db2.gz GJPICJJJRGTNOD-UHFFFAOYSA-N -1 2 551.625 4.204 50 0 fda KIAALM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(CC)s4)cc3)cc2)s1 ZINC000003991773 552424832 /nfs/dbraw/zinc/42/48/32/552424832.db2.gz RXUFEYLAYABLQS-UHFFFAOYSA-N -1 2 678.844 4.254 50 0 KIAALM O=C(CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000006088992 552531039 /nfs/dbraw/zinc/53/10/39/552531039.db2.gz HDQPKZAIYUYZDR-UHFFFAOYSA-N -1 2 620.760 4.339 50 0 KIAALM O=C(Nc1cccnc1)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000006146846 552548654 /nfs/dbraw/zinc/54/86/54/552548654.db2.gz QJFJLBMCCGMPRJ-UHFFFAOYSA-N -1 2 520.639 4.059 50 0 KIAALM Nc1nc(=S)[nH]c([O-])c1C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1c(N)[nH]c(=S)[nH]c1=O ZINC000008453247 553065831 /nfs/dbraw/zinc/06/58/31/553065831.db2.gz XWBUFDRJESCIBF-UHFFFAOYSA-N -1 2 551.057 4.029 50 0 KIAALM O=C([O-])c1cc(N2CCN(c3ccc(F)cc3)CC2)nc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000032985210 553886021 /nfs/dbraw/zinc/88/60/21/553886021.db2.gz GLTRJNSDODKUJX-UHFFFAOYSA-N -1 2 512.588 4.261 50 0 KIAALM O=C([O-])c1cc(N2CCN(c3ccccc3F)CC2)nc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000032985211 553885998 /nfs/dbraw/zinc/88/59/98/553885998.db2.gz NHYWKQUREPFBAT-UHFFFAOYSA-N -1 2 512.588 4.261 50 0 KIAALM O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 ZINC000039948256 554281729 /nfs/dbraw/zinc/28/17/29/554281729.db2.gz ZNBQSZHMVLIPAF-UHFFFAOYSA-N -1 2 501.369 4.293 50 0 KIAALM COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1C[NH+]1CCOCC1 ZINC000059821635 554431514 /nfs/dbraw/zinc/43/15/14/554431514.db2.gz WTMZQFVLBJQWMU-UHFFFAOYSA-N -1 2 541.556 4.332 50 0 KIAALM CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000072104192 553640368 /nfs/dbraw/zinc/64/03/68/553640368.db2.gz CKQZZJODUGVELP-UHFFFAOYSA-N -1 2 555.428 4.148 50 0 KIAALM COC(=O)C[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115026 553725431 /nfs/dbraw/zinc/72/54/31/553725431.db2.gz IYRCNKFUWQOEEJ-QGZVFWFLSA-N -1 2 520.490 4.038 50 0 biogenic KIAALM COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115027 553725336 /nfs/dbraw/zinc/72/53/36/553725336.db2.gz IYRCNKFUWQOEEJ-KRWDZBQOSA-N -1 2 520.490 4.038 50 0 biogenic KIAALM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000097949079 553798969 /nfs/dbraw/zinc/79/89/69/553798969.db2.gz OHKIEAROVWLOKL-UHFFFAOYSA-N -1 2 640.750 4.706 50 0 KIAALM CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000097976904 553973477 /nfs/dbraw/zinc/97/34/77/553973477.db2.gz JTIHMMJMPQBLNT-ZBEGNZNMSA-N -1 2 735.094 4.292 50 0 KIAALM CC[C@H](Cc1c(I)cc(I)c(O)c1I)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000097976905 553973397 /nfs/dbraw/zinc/97/33/97/553973397.db2.gz JTIHMMJMPQBLNT-BZNIZROVSA-N -1 2 735.094 4.292 50 0 KIAALM CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000097976906 553973480 /nfs/dbraw/zinc/97/34/80/553973480.db2.gz VHRNSCUXRQWRFB-ZETCQYMHSA-N -1 2 712.085 4.497 50 0 KIAALM CC[C@H](Cc1c(I)cc(I)c(O)c1I)C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000097976907 553973459 /nfs/dbraw/zinc/97/34/59/553973459.db2.gz VHRNSCUXRQWRFB-SSDOTTSWSA-N -1 2 712.085 4.497 50 0 KIAALM CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1 ZINC000097983292 554008469 /nfs/dbraw/zinc/00/84/69/554008469.db2.gz YDSRNWRZHRVDIG-UHFFFAOYSA-N -1 2 618.701 4.340 50 0 KIAALM CC(=O)c1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NS(=O)(=O)c5cccs5)ccc4n3)CC2)cc1 ZINC000101622514 554809980 /nfs/dbraw/zinc/80/99/80/554809980.db2.gz WHKJUKUVARQIKJ-UHFFFAOYSA-N -1 2 536.635 4.325 50 0 KIAALM COc1ccccc1N1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4cccs4)ccc3n2)CC1 ZINC000102314316 554910557 /nfs/dbraw/zinc/91/05/57/554910557.db2.gz TXMHTIQFFJYUOS-UHFFFAOYSA-N -1 2 524.624 4.131 50 0 KIAALM O=C([O-])c1cc(N2CCN(c3ccccc3)CC2)nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21 ZINC000102314712 554911153 /nfs/dbraw/zinc/91/11/53/554911153.db2.gz HMLMBKRLEPRNID-UHFFFAOYSA-N -1 2 524.549 4.339 50 0 KIAALM C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000102922970 555147634 /nfs/dbraw/zinc/14/76/34/555147634.db2.gz LUANPULSKMOKQM-CALCHBBNSA-N -1 2 597.762 4.358 50 0 KIAALM C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000102922974 555147593 /nfs/dbraw/zinc/14/75/93/555147593.db2.gz LUANPULSKMOKQM-IRXDYDNUSA-N -1 2 597.762 4.358 50 0 KIAALM C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000102922976 555147683 /nfs/dbraw/zinc/14/76/83/555147683.db2.gz LUANPULSKMOKQM-IAGOWNOFSA-N -1 2 597.762 4.358 50 0 KIAALM Cc1ccc(N2C(=O)NC(=O)C(=C(NCC3CCC(C(=O)[O-])CC3)Nc3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000103579313 555451151 /nfs/dbraw/zinc/45/11/51/555451151.db2.gz SIPLFSZABGQLAO-FCQUAONHSA-N -1 2 525.005 4.344 50 0 KIAALM CC(NCCNC(C)=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000150520458 571520175 /nfs/dbraw/zinc/52/01/75/571520175.db2.gz NMUVJUXWTUXLSY-LRVMPXQBSA-N -1 2 652.508 4.362 50 0 KIAALM O=C([O-])c1cc(I)c(C(=O)c2ccc(O)c(I)c2)c(I)c1 ZINC000242701879 572199439 /nfs/dbraw/zinc/19/94/39/572199439.db2.gz WPBYYFSNKMRIFL-UHFFFAOYSA-N -1 2 619.918 4.135 50 0 KIAALM