smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)[O-])c(Cl)c(Cl)c1[O-] ZINC000002558081 342723950 /nfs/dbraw/zinc/72/39/50/342723950.db2.gz PIUZBDHQOOFIPU-UHFFFAOYSA-N -2 3 237.038 2.406 50 0 BEAAHL O=C(c1ccc(F)cc1)c1ccc([O-])cc1[O-] ZINC000002574368 342725073 /nfs/dbraw/zinc/72/50/73/342725073.db2.gz ZAPDKBIMAJSFOM-UHFFFAOYSA-N -2 3 232.210 2.468 50 0 BEAAHL CCSc1nc([O-])c([C@@H](C)CC)c(=O)[n-]1 ZINC000005072915 346609441 /nfs/dbraw/zinc/60/94/41/346609441.db2.gz MGHXHXZCUCWPRM-LURJTMIESA-N -2 3 228.317 2.101 50 0 BEAAHL O=P([O-])([O-])Cc1cccc(C(F)(F)F)c1 ZINC000001535206 383901528 /nfs/dbraw/zinc/90/15/28/383901528.db2.gz TVXYXFHWFHNWTJ-UHFFFAOYSA-N -2 3 240.117 2.383 50 0 BEAAHL O=P([O-])([O-])C12CC3CC(CC(C3)C1)C2 ZINC000003121409 383999734 /nfs/dbraw/zinc/99/97/34/383999734.db2.gz WLVVUJAREKFGTQ-UHFFFAOYSA-N -2 3 216.217 2.133 50 0 BEAAHL O=C([O-])Cc1sc(-c2ccccc2)nc1[O-] ZINC000008729961 384211032 /nfs/dbraw/zinc/21/10/32/384211032.db2.gz NOTOFOSPABEIMC-UHFFFAOYSA-N -2 3 235.264 2.143 50 0 BEAAHL CCCSc1nc([O-])c([C@H](C)CC)c(=O)[n-]1 ZINC000005081193 169342065 /nfs/dbraw/zinc/34/20/65/169342065.db2.gz SPHSMTAROYKDFI-SSDOTTSWSA-N -2 3 242.344 2.491 50 0 BEAAHL O=C([O-])/C=C/c1ccc([O-])c(Br)c1 ZINC000002504974 383967049 /nfs/dbraw/zinc/96/70/49/383967049.db2.gz HOZXBZABAJSGDX-DUXPYHPUSA-N -2 3 243.056 2.253 50 0 BEAAHL O=C([O-])c1ccc(C(=O)c2cccc([O-])c2)cc1 ZINC000095883986 384405716 /nfs/dbraw/zinc/40/57/16/384405716.db2.gz RFVCNOQBECTQJN-UHFFFAOYSA-N -2 3 242.230 2.321 50 0 BEAAHL O=C([O-])CCc1cc(Cl)ccc1[O-] ZINC000011953278 384611766 /nfs/dbraw/zinc/61/17/66/384611766.db2.gz ONNIBDHZMCXKPP-UHFFFAOYSA-N -2 3 200.621 2.063 50 0 BEAAHL CCn1c(-c2ccccc2[O-])n[n-]c1=S ZINC000013124882 172131232 /nfs/dbraw/zinc/13/12/32/172131232.db2.gz GLHFSNPXOZMSHP-UHFFFAOYSA-N -2 3 221.285 2.333 50 0 BEAAHL O=C(c1ccccc1)c1ccc([O-])cc1[O-] ZINC000000225430 342680702 /nfs/dbraw/zinc/68/07/02/342680702.db2.gz ZXDDPOHVAMWLBH-UHFFFAOYSA-N -2 3 214.220 2.329 50 0 in-vitro BEAAHL COC(=O)c1c([O-])c2ccccc2[n-]c1=S ZINC000006817208 384169507 /nfs/dbraw/zinc/16/95/07/384169507.db2.gz AAJUDRCQRXQXDQ-UHFFFAOYSA-N -2 3 235.264 2.390 50 0 BEAAHL O=P([O-])([O-])Cc1ccc(C(F)(F)F)cc1 ZINC000034746102 1166984987 /nfs/dbraw/zinc/98/49/87/1166984987.db2.gz RWGZUFYCFWXQBL-UHFFFAOYSA-N -2 3 240.117 2.383 50 0 BEAAHL O=C([N-]C(=O)C1CCCCC1)c1ccccc1[O-] ZINC000000157003 187244210 /nfs/dbraw/zinc/24/42/10/187244210.db2.gz UKLZHMGBGBIUNC-UHFFFAOYSA-N -2 3 247.294 2.229 50 0 BEAAHL O=C([O-])c1cccc(C=Cc2nccc(=O)[n-]2)c1 ZINC000606441539 372102023 /nfs/dbraw/zinc/10/20/23/372102023.db2.gz JIZNZNQAXUOPKK-PLNGDYQASA-N -2 3 242.234 2.051 50 0 BEAAHL O=C([O-])/C=C/c1cc(Br)ccc1[O-] ZINC000002524640 383971149 /nfs/dbraw/zinc/97/11/49/383971149.db2.gz UMKKBQOEMLWVAQ-DAFODLJHSA-N -2 3 243.056 2.253 50 0 BEAAHL CCC(=O)c1cc(C(=O)CC)c([O-])cc1[O-] ZINC000000481586 168255110 /nfs/dbraw/zinc/25/51/10/168255110.db2.gz RHZHQHOXQLPEKM-UHFFFAOYSA-N -2 3 222.240 2.283 50 0 BEAAHL O=C(c1ccc([O-])cc1)c1ccc(O)cc1[O-] ZINC000000037292 342670611 /nfs/dbraw/zinc/67/06/11/342670611.db2.gz OKJFKPFBSPZTAH-UHFFFAOYSA-N -2 3 230.219 2.034 50 0 biogenic,in-vitro BEAAHL O=C(c1ccc([O-])cc1)c1ccc([O-])cc1[O-] ZINC000000037292 342670612 /nfs/dbraw/zinc/67/06/12/342670612.db2.gz OKJFKPFBSPZTAH-UHFFFAOYSA-N -3 3 230.219 2.034 50 0 biogenic,in-vitro BEAAHL CCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000100746947 410304184 /nfs/dbraw/zinc/30/41/84/410304184.db2.gz VXWXNLDZGTXNRH-UHFFFAOYSA-N -2 3 248.307 2.163 50 0 BEAAHL O=c1oc2cc([O-])cc([O-])c2c2c1CCCC2 ZINC000005730946 187248537 /nfs/dbraw/zinc/24/85/37/187248537.db2.gz WHOXXIZKHZBTOB-UHFFFAOYSA-N -2 3 232.235 2.083 50 0 biogenic BEAAHL CCc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000011765928 357445472 /nfs/dbraw/zinc/44/54/72/357445472.db2.gz LMBVZRWOMBLLTP-UHFFFAOYSA-N -2 3 220.224 2.075 50 0 BEAAHL O=c1cc([O-])n(-c2ccccc2F)c(=S)[n-]1 ZINC000001237006 183261961 /nfs/dbraw/zinc/26/19/61/183261961.db2.gz XJDRMJXBYCVHJX-UHFFFAOYSA-N -2 3 238.243 2.152 50 0 BEAAHL CCCSc1nc([O-])c([C@@H](C)CC)c(=O)[n-]1 ZINC000016662313 169342172 /nfs/dbraw/zinc/34/21/72/169342172.db2.gz SPHSMTAROYKDFI-ZETCQYMHSA-N -2 3 242.344 2.491 50 0 BEAAHL O=C(C=C([O-])c1cccnc1)c1ccccc1[O-] ZINC000100102621 386508284 /nfs/dbraw/zinc/50/82/84/386508284.db2.gz DFFMBOUEZILLNM-UHFFFAOYSA-N -2 3 241.246 2.243 50 0 BEAAHL Cc1c(Cl)c(=O)oc2cc([O-])cc([O-])c12 ZINC000004387723 342747441 /nfs/dbraw/zinc/74/74/41/342747441.db2.gz AHJNZRDMIZWOFG-UHFFFAOYSA-N -2 3 226.615 2.166 50 0 biogenic BEAAHL O=c1cc(C(F)(F)F)[n-]c2cc([O-])ccc12 ZINC000019899199 347376303 /nfs/dbraw/zinc/37/63/03/347376303.db2.gz MSJACEPSTKGCBZ-UHFFFAOYSA-N -2 3 229.157 2.253 50 0 BEAAHL COc1cc(/C=C/C(=O)[O-])cc(Cl)c1[O-] ZINC000001747223 174940112 /nfs/dbraw/zinc/94/01/12/174940112.db2.gz JPBRRRVTXWVBIF-NSCUHMNNSA-N -2 3 228.631 2.152 50 0 BEAAHL Cc1cc(C(=O)CCC(=O)[O-])cc(C)c1[O-] ZINC000004519860 342748552 /nfs/dbraw/zinc/74/85/52/342748552.db2.gz KKCAMFSPJNWASG-UHFFFAOYSA-N -2 3 222.240 2.057 50 0 BEAAHL O=P([O-])([O-])/C=C(\Cl)c1ccccc1 ZINC000002900805 383994021 /nfs/dbraw/zinc/99/40/21/383994021.db2.gz QOGZXULVVUEDSG-VURMDHGXSA-N -2 3 218.576 2.402 50 0 BEAAHL CCCc1cc(=O)oc2cc([O-])cc([O-])c12 ZINC000000040645 342671101 /nfs/dbraw/zinc/67/11/01/342671101.db2.gz HDPADVKOPBBPJW-UHFFFAOYSA-N -2 3 220.224 2.157 50 0 biogenic BEAAHL O=C(c1ccc([O-])cc1)c1ccccc1[O-] ZINC000000340411 344418029 /nfs/dbraw/zinc/41/80/29/344418029.db2.gz HUYKZYIAFUBPAQ-UHFFFAOYSA-N -2 3 214.220 2.329 50 0 biogenic,in-vivo BEAAHL O=c1[n-]cnc([O-])c1-c1ccccc1Cl ZINC000005278203 183309460 /nfs/dbraw/zinc/30/94/60/183309460.db2.gz OUXQZZYLGAMZEC-UHFFFAOYSA-N -2 3 222.631 2.208 50 0 BEAAHL O=C([O-])c1cc2[n-]c(Br)ccc-2n1 ZINC000095919908 384407241 /nfs/dbraw/zinc/40/72/41/384407241.db2.gz CZMLLVBNKAZHMK-UHFFFAOYSA-N -2 3 241.044 2.024 50 0 BEAAHL CCCCN[C@H](c1ccccc1)P(=O)([O-])[O-] ZINC000012880050 387524229 /nfs/dbraw/zinc/52/42/29/387524229.db2.gz OUTRYKVFITUSLH-NSHDSACASA-N -2 3 243.243 2.253 50 0 BEAAHL CCCCCC(=O)[N-]C(=O)c1ccccc1[O-] ZINC000003121639 342730635 /nfs/dbraw/zinc/73/06/35/342730635.db2.gz QHJUZJHHDVCYHP-UHFFFAOYSA-N -2 3 235.283 2.229 50 0 BEAAHL CCCc1c([O-])c(C(C)=O)cc(C(C)=O)c1[O-] ZINC000000157817 344577487 /nfs/dbraw/zinc/57/74/87/344577487.db2.gz CDZGGLGTYSVPPX-UHFFFAOYSA-N -2 3 236.267 2.456 50 0 BEAAHL O=C(c1ccc([O-])cc1[O-])c1ccccc1F ZINC000032502191 372200217 /nfs/dbraw/zinc/20/02/17/372200217.db2.gz PFRNIAXGPNTGEG-UHFFFAOYSA-N -2 3 232.210 2.468 50 0 BEAAHL O=C(C=C([O-])c1ccco1)c1ccccc1[O-] ZINC000100142896 384619436 /nfs/dbraw/zinc/61/94/36/384619436.db2.gz FBSLINXRBOXIAY-UHFFFAOYSA-N -2 3 230.219 2.441 50 0 biogenic BEAAHL O=P([O-])([O-])CCCCc1ccccc1 ZINC000026893607 387027573 /nfs/dbraw/zinc/02/75/73/387027573.db2.gz PJOFGDOSMWTOOQ-UHFFFAOYSA-N -2 3 214.201 2.187 50 0 BEAAHL O=C([O-])CCC(=O)c1cc(Cl)ccc1[O-] ZINC000005567788 388682070 /nfs/dbraw/zinc/68/20/70/388682070.db2.gz YBSVOTYKOZVOIJ-UHFFFAOYSA-N -2 3 228.631 2.093 50 0 BEAAHL O=P([O-])([O-])Cc1ccccc1C(F)(F)F ZINC000034746106 398015447 /nfs/dbraw/zinc/01/54/47/398015447.db2.gz LJNXXFOSZJOZKN-UHFFFAOYSA-N -2 3 240.117 2.383 50 0 BEAAHL O=C(c1ccc([O-])cc1)c1ccc([O-])cc1 ZINC000000028449 342669987 /nfs/dbraw/zinc/66/99/87/342669987.db2.gz RXNYJUSEXLAVNQ-UHFFFAOYSA-N -2 3 214.220 2.329 50 0 in-vivo BEAAHL CCSc1nc([O-])c([C@H](C)CC)c(=O)[n-]1 ZINC000005072914 346609695 /nfs/dbraw/zinc/60/96/95/346609695.db2.gz MGHXHXZCUCWPRM-ZCFIWIBFSA-N -2 3 228.317 2.101 50 0 BEAAHL CCCCCCSc1nc([O-])cc(=O)[n-]1 ZINC000005080469 356471404 /nfs/dbraw/zinc/47/14/04/356471404.db2.gz UYXOAKRMLQKLQX-UHFFFAOYSA-N -2 3 228.317 2.148 50 0 BEAAHL Cc1cc(C(=O)[O-])cc([O-])c1Br ZINC000216722174 371795522 /nfs/dbraw/zinc/79/55/22/371795522.db2.gz WSSRPGYXHNAPCK-UHFFFAOYSA-N -2 3 231.045 2.161 50 0 BEAAHL CC(C)c1c(=O)[n-]n(-c2ccccc2)c1[S-] ZINC000097978618 385318587 /nfs/dbraw/zinc/31/85/87/385318587.db2.gz USDORNPMKKIIDP-SNVBAGLBSA-N -2 3 234.324 2.137 50 0 BEAAHL CC(C)c1c(=O)[n-]n(-c2ccccc2)c1[S-] ZINC000018037272 384725072 /nfs/dbraw/zinc/72/50/72/384725072.db2.gz USDORNPMKKIIDP-JTQLQIEISA-N -2 3 234.324 2.137 50 0 BEAAHL O=C([O-])c1ccc(C(F)(F)F)c([O-])c1 ZINC000071260675 384156850 /nfs/dbraw/zinc/15/68/50/384156850.db2.gz ZZSMIPAVTZJPHQ-UHFFFAOYSA-N -2 3 206.119 2.109 50 0 BEAAHL O=C([O-])c1ccc([O-])c(C(F)(F)F)c1 ZINC000002572877 342725003 /nfs/dbraw/zinc/72/50/03/342725003.db2.gz DPVRVZQEDJVWLS-UHFFFAOYSA-N -2 3 206.119 2.109 50 0 BEAAHL CCCc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000005686263 342768503 /nfs/dbraw/zinc/76/85/03/342768503.db2.gz ULUBXAPSIALREU-UHFFFAOYSA-N -2 3 234.251 2.465 50 0 biogenic BEAAHL CCCCN[C@@H](c1ccccc1)P(=O)([O-])[O-] ZINC000012880044 387521917 /nfs/dbraw/zinc/52/19/17/387521917.db2.gz OUTRYKVFITUSLH-LLVKDONJSA-N -2 3 243.243 2.253 50 0 BEAAHL CCOc1cc(C(=O)[O-])cc(Cl)c1[O-] ZINC000003335916 342732752 /nfs/dbraw/zinc/73/27/52/342732752.db2.gz AWZRDODNKDGNKP-UHFFFAOYSA-N -2 3 216.620 2.143 50 0 BEAAHL COc1cc(/C=C\C(=O)[O-])cc(Cl)c1[O-] ZINC000004683177 343957902 /nfs/dbraw/zinc/95/79/02/343957902.db2.gz JPBRRRVTXWVBIF-IHWYPQMZSA-N -2 3 228.631 2.152 50 0 BEAAHL Cc1cc(C)c(C(=O)[O-])c(Br)c1[O-] ZINC000004776273 387234460 /nfs/dbraw/zinc/23/44/60/387234460.db2.gz UJURUKHDVMRIPH-UHFFFAOYSA-N -2 3 245.072 2.470 50 0 BEAAHL