smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1COc1ccccc1[P@@](=O)([O-])O ZINC000009420331 170376518 /nfs/dbraw/zinc/37/65/18/170376518.db2.gz UDMYMZVOUPPKLM-UHFFFAOYSA-N -1 2 278.244 2.377 50 0 CEAALM Cc1ccccc1COc1ccccc1[P@](=O)([O-])O ZINC000009420331 170376520 /nfs/dbraw/zinc/37/65/20/170376520.db2.gz UDMYMZVOUPPKLM-UHFFFAOYSA-N -1 2 278.244 2.377 50 0 CEAALM O=c1cc([O-])c2ccc3c(O)cc(=O)c4ccc1c2c43 ZINC000000288842 304620276 /nfs/dbraw/zinc/62/02/76/304620276.db2.gz XRVXSWZJTJOYCE-UHFFFAOYSA-N -1 2 264.236 2.378 50 0 CEAALM O=C([O-])Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000012521105 361387094 /nfs/dbraw/zinc/38/70/94/361387094.db2.gz INFQXBZUDAGSHX-UHFFFAOYSA-N -1 2 297.357 2.176 50 0 CEAALM Cc1nc(C2([NH2+]Cc3nc(C)ccc3O)CCCC2)no1 ZINC000103344706 364642035 /nfs/dbraw/zinc/64/20/35/364642035.db2.gz JOLXVOFTQSVZOY-UHFFFAOYSA-N -1 2 288.351 2.346 50 0 CEAALM O=C([O-])c1ccccc1NS(=O)(=O)c1cccs1 ZINC000003186061 361266952 /nfs/dbraw/zinc/26/69/52/361266952.db2.gz GKUFUBQLKZGNBO-UHFFFAOYSA-N -1 2 283.330 2.247 50 0 CEAALM Cc1ccc(COc2ccccc2[P@@](=O)([O-])O)cc1 ZINC000009050152 170362084 /nfs/dbraw/zinc/36/20/84/170362084.db2.gz WKOPWJARHHXRIO-UHFFFAOYSA-N -1 2 278.244 2.377 50 0 CEAALM Cc1ccc(COc2ccccc2[P@](=O)([O-])O)cc1 ZINC000009050152 170362086 /nfs/dbraw/zinc/36/20/86/170362086.db2.gz WKOPWJARHHXRIO-UHFFFAOYSA-N -1 2 278.244 2.377 50 0 CEAALM O=C([O-])C[C@H](NC(=O)C(F)(F)F)c1cccc(F)c1 ZINC000002505770 361236792 /nfs/dbraw/zinc/23/67/92/361236792.db2.gz SVRYOEPAUNPIMZ-QMMMGPOBSA-N -1 2 279.189 2.020 50 0 CEAALM O=C([O-])c1cc(-c2c(O)c(F)c(F)c(F)c2F)[nH]n1 ZINC000110065651 631677208 /nfs/dbraw/zinc/67/72/08/631677208.db2.gz YQACZAHLSNWRRR-UHFFFAOYSA-N -1 2 276.145 2.037 50 0 CEAALM CCn1cc([C@@H](CC(=O)O)C(=O)[O-])c2ccccc21 ZINC000000818799 361193346 /nfs/dbraw/zinc/19/33/46/361193346.db2.gz SNMNMVFPEMUKPS-SNVBAGLBSA-N -1 2 261.277 2.304 50 0 CEAALM O=C([O-])C(=O)C1=C(O)c2ccc3ccccc3c2CC1 ZINC000048523802 343530926 /nfs/dbraw/zinc/53/09/26/343530926.db2.gz BKKXZYPLANBZME-ZDUSSCGKSA-N -1 2 268.268 2.239 50 0 CEAALM Cc1cc(C)cc(C[C@H](C(=O)[O-])[C@H](C)C(=O)O)c1 ZINC000000249060 301223374 /nfs/dbraw/zinc/22/33/74/301223374.db2.gz LOVSULDAFPYWMB-JQWIXIFHSA-N -1 2 250.294 2.267 50 0 CEAALM O=C([O-])CCSC(=S)Nc1ccc(O)cc1 ZINC000002578610 184528131 /nfs/dbraw/zinc/52/81/31/184528131.db2.gz RWCGIMYYVZOCTN-UHFFFAOYSA-N -1 2 257.336 2.297 50 0 CEAALM Brc1nc2c(ncnc2NCc2ccco2)[nH]1 ZINC000000490037 361180359 /nfs/dbraw/zinc/18/03/59/361180359.db2.gz FHAXPKVEISTXQE-UHFFFAOYSA-N -1 2 294.112 2.321 50 0 CEAALM O=C([O-])C[C@@H](NC(=O)C(F)(F)F)c1ccccc1F ZINC000004085646 361299082 /nfs/dbraw/zinc/29/90/82/361299082.db2.gz XFPHYTYJDGHYPV-MRVPVSSYSA-N -1 2 279.189 2.020 50 0 CEAALM O=C([O-])c1cc(Br)c(O)c(Br)n1 ZINC000065337584 304220880 /nfs/dbraw/zinc/22/08/80/304220880.db2.gz KAQSHVQNOSITQB-UHFFFAOYSA-N -1 2 296.902 2.010 50 0 CEAALM O=C([O-])C[C@H](NC(=O)C(F)(F)F)c1ccccc1F ZINC000002505772 361236963 /nfs/dbraw/zinc/23/69/63/361236963.db2.gz XFPHYTYJDGHYPV-QMMMGPOBSA-N -1 2 279.189 2.020 50 0 CEAALM CC(C)(C)c1nnc(Nc2ccccc2C(=O)[O-])[nH]c1=O ZINC000005154643 394458307 /nfs/dbraw/zinc/45/83/07/394458307.db2.gz PBWUCEHOFGQASO-UHFFFAOYSA-N -1 2 288.307 2.317 50 0 CEAALM CC(CCCOc1ccccc1)(C(=O)[O-])C(=O)O ZINC000071771797 363112162 /nfs/dbraw/zinc/11/21/62/363112162.db2.gz JXCXFFJXJLRCBR-UHFFFAOYSA-N -1 2 252.266 2.021 50 0 CEAALM O=C([O-])C(=O)C1=C(O)c2ccc3ccccc3c2CC1 ZINC000048523804 343530898 /nfs/dbraw/zinc/53/08/98/343530898.db2.gz BKKXZYPLANBZME-CYBMUJFWSA-N -1 2 268.268 2.239 50 0 CEAALM O=C([O-])C[C@@H](NC(=O)C(F)(F)F)c1ccc(F)cc1 ZINC000003883818 361293507 /nfs/dbraw/zinc/29/35/07/361293507.db2.gz NPQRPZRZZQVZIJ-MRVPVSSYSA-N -1 2 279.189 2.020 50 0 CEAALM O=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O ZINC000012359031 361379122 /nfs/dbraw/zinc/37/91/22/361379122.db2.gz GASPSNIEUBWWJU-UHFFFAOYSA-N -1 2 253.235 2.190 50 0 CEAALM COc1cc[nH+]c(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1 ZINC000534585842 328315190 /nfs/dbraw/zinc/31/51/90/328315190.db2.gz JFHJPBPZNRQSCN-UHFFFAOYSA-N -1 2 273.244 2.154 50 0 CEAALM O=[P@@]([O-])(O)Oc1c[nH]c2ccc(Br)cc12 ZINC000002585442 361242107 /nfs/dbraw/zinc/24/21/07/361242107.db2.gz FEJAVBVYHMPNES-UHFFFAOYSA-N -1 2 292.025 2.402 50 0 in-vitro CEAALM O=[P@]([O-])(O)Oc1c[nH]c2ccc(Br)cc12 ZINC000002585442 361242112 /nfs/dbraw/zinc/24/21/12/361242112.db2.gz FEJAVBVYHMPNES-UHFFFAOYSA-N -1 2 292.025 2.402 50 0 in-vitro CEAALM Cc1cccc(COc2ccccc2[P@@](=O)([O-])O)c1 ZINC000009485681 170378762 /nfs/dbraw/zinc/37/87/62/170378762.db2.gz MLJCNQCDFMLRSZ-UHFFFAOYSA-N -1 2 278.244 2.377 50 0 CEAALM Cc1cccc(COc2ccccc2[P@](=O)([O-])O)c1 ZINC000009485681 170378763 /nfs/dbraw/zinc/37/87/63/170378763.db2.gz MLJCNQCDFMLRSZ-UHFFFAOYSA-N -1 2 278.244 2.377 50 0 CEAALM Cc1cc(C)cc(C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O)c1 ZINC000000249058 301223285 /nfs/dbraw/zinc/22/32/85/301223285.db2.gz LOVSULDAFPYWMB-ZYHUDNBSSA-N -1 2 250.294 2.267 50 0 CEAALM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000000079178 326789402 /nfs/dbraw/zinc/78/94/02/326789402.db2.gz VWGNPEOFEQFHDH-UHFFFAOYSA-N -1 2 295.291 2.325 50 0 CEAALM O=[P@@]([O-])(O)c1ccccc1OCCc1ccccc1 ZINC000009547128 170381260 /nfs/dbraw/zinc/38/12/60/170381260.db2.gz IZKXXAUZIXWQOT-UHFFFAOYSA-N -1 2 278.244 2.111 50 0 CEAALM O=[P@]([O-])(O)c1ccccc1OCCc1ccccc1 ZINC000009547128 170381262 /nfs/dbraw/zinc/38/12/62/170381262.db2.gz IZKXXAUZIXWQOT-UHFFFAOYSA-N -1 2 278.244 2.111 50 0 CEAALM O=[P@@]([O-])(O)c1ccccc1OCc1ccccc1F ZINC000013653671 361435862 /nfs/dbraw/zinc/43/58/62/361435862.db2.gz PHLLBCPAIAFWGW-UHFFFAOYSA-N -1 2 282.207 2.208 50 0 CEAALM O=[P@]([O-])(O)c1ccccc1OCc1ccccc1F ZINC000013653671 361435866 /nfs/dbraw/zinc/43/58/66/361435866.db2.gz PHLLBCPAIAFWGW-UHFFFAOYSA-N -1 2 282.207 2.208 50 0 CEAALM O=C([O-])c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000000306484 169603540 /nfs/dbraw/zinc/60/35/40/169603540.db2.gz HGLIUHOTRGFJQZ-UHFFFAOYSA-N -1 2 283.330 2.247 50 0 CEAALM O=C([O-])c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000009014282 304244481 /nfs/dbraw/zinc/24/44/81/304244481.db2.gz FRBRUKMTQQUPMD-MRVPVSSYSA-N -1 2 251.263 2.119 50 0 CEAALM O=C([O-])c1ccccc1NS(=O)(=O)c1ccccc1F ZINC000000074635 361123987 /nfs/dbraw/zinc/12/39/87/361123987.db2.gz SXVCIYIFEXWSNE-UHFFFAOYSA-N -1 2 295.291 2.325 50 0 CEAALM O=C([O-])c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000000440741 361175044 /nfs/dbraw/zinc/17/50/44/361175044.db2.gz VWLSKCBAWSAIAM-UHFFFAOYSA-N -1 2 283.330 2.247 50 0 CEAALM O=C([O-])C[C@H](NC(=O)C(F)(F)F)c1ccc(F)cc1 ZINC000002379814 361233283 /nfs/dbraw/zinc/23/32/83/361233283.db2.gz NPQRPZRZZQVZIJ-QMMMGPOBSA-N -1 2 279.189 2.020 50 0 CEAALM Cc1cc(C)cc(C[C@H](C(=O)[O-])[C@@H](C)C(=O)O)c1 ZINC000000249054 301223243 /nfs/dbraw/zinc/22/32/43/301223243.db2.gz LOVSULDAFPYWMB-PWSUYJOCSA-N -1 2 250.294 2.267 50 0 CEAALM CCn1cc([C@H](CC(=O)O)C(=O)[O-])c2ccccc21 ZINC000000818800 361193407 /nfs/dbraw/zinc/19/34/07/361193407.db2.gz SNMNMVFPEMUKPS-JTQLQIEISA-N -1 2 261.277 2.304 50 0 CEAALM O=C([O-])CCCCn1c(=O)c2sccc2[nH]c1=S ZINC000002925489 361258573 /nfs/dbraw/zinc/25/85/73/361258573.db2.gz OTVIBJCNPDCHNX-UHFFFAOYSA-N -1 2 284.362 2.375 50 0 CEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)[O-] ZINC000004749028 170011109 /nfs/dbraw/zinc/01/11/09/170011109.db2.gz XWLAZIUBADTDSF-UHFFFAOYSA-N -1 2 282.679 2.478 50 0 CEAALM O=C([O-])C[C@@H](NC(=O)C(F)(F)F)c1cccc(F)c1 ZINC000004085619 361299188 /nfs/dbraw/zinc/29/91/88/361299188.db2.gz SVRYOEPAUNPIMZ-MRVPVSSYSA-N -1 2 279.189 2.020 50 0 CEAALM O=[P@@]([O-])(O)c1ccccc1OCc1ccccc1 ZINC000001870285 361223195 /nfs/dbraw/zinc/22/31/95/361223195.db2.gz HCGRZKQJKAPKMJ-UHFFFAOYSA-N -1 2 264.217 2.069 50 0 CEAALM O=[P@]([O-])(O)c1ccccc1OCc1ccccc1 ZINC000001870285 361223198 /nfs/dbraw/zinc/22/31/98/361223198.db2.gz HCGRZKQJKAPKMJ-UHFFFAOYSA-N -1 2 264.217 2.069 50 0 CEAALM Cc1nc2c(-c3ccccc3)c[nH]n2c(=O)c1CCC(=O)[O-] ZINC000010383731 361350481 /nfs/dbraw/zinc/35/04/81/361350481.db2.gz YBDMIOVFJOYBLD-UHFFFAOYSA-N -1 2 297.314 2.015 50 0 CEAALM O=C([O-])CCn1c(=O)c2oc3ccccc3c2[nH]c1=S ZINC000101389083 304064850 /nfs/dbraw/zinc/06/48/50/304064850.db2.gz WEXCKJAGXYRKFJ-UHFFFAOYSA-N -1 2 290.300 2.280 50 0 CEAALM Cc1cc(C)cc(C[C@@H](C(=O)[O-])[C@H](C)C(=O)O)c1 ZINC000000249061 301223168 /nfs/dbraw/zinc/22/31/68/301223168.db2.gz LOVSULDAFPYWMB-CMPLNLGQSA-N -1 2 250.294 2.267 50 0 CEAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccccc2)c1 ZINC000013299871 326838852 /nfs/dbraw/zinc/83/88/52/326838852.db2.gz QWMJCTNHMGIMOP-UHFFFAOYSA-N -1 2 283.330 2.247 50 0 CEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)[O-] ZINC000008733317 170351869 /nfs/dbraw/zinc/35/18/69/170351869.db2.gz KQHAKVVKZMVIQM-UHFFFAOYSA-N -1 2 268.652 2.088 50 0 CEAALM O=C([O-])c1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000035600825 172288851 /nfs/dbraw/zinc/28/88/51/172288851.db2.gz DVRJXOUAZDPBSW-UHFFFAOYSA-N -1 2 295.291 2.325 50 0 CEAALM O=[P@@]([O-])(O)c1ccccc1OCc1ccc(F)cc1 ZINC000013655520 361436125 /nfs/dbraw/zinc/43/61/25/361436125.db2.gz WROFZOZGARSHFJ-UHFFFAOYSA-N -1 2 282.207 2.208 50 0 CEAALM O=[P@]([O-])(O)c1ccccc1OCc1ccc(F)cc1 ZINC000013655520 361436126 /nfs/dbraw/zinc/43/61/26/361436126.db2.gz WROFZOZGARSHFJ-UHFFFAOYSA-N -1 2 282.207 2.208 50 0 CEAALM