smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(Nc2ncc(F)c(Nc3ccccc3C(=O)[O-])n2)c1 ZINC000089469960 205664107 /nfs/dbraw/zinc/66/41/07/205664107.db2.gz ZMDAPBTWJIUZLR-UHFFFAOYSA-N -2 0 368.324 3.499 1 0 FGAFRL O=S(=O)([N-]c1nnc2c3ccccc3ccn12)c1ccc(F)cc1[S-] ZINC000001650666 204015893 /nfs/dbraw/zinc/01/58/93/204015893.db2.gz NQMJYSNYMQGWPN-UHFFFAOYSA-N -2 0 374.422 3.111 1 0 FGAFRL CSc1ccc(-c2sc(N)nc2-c2ccc(P(=O)([O-])[O-])o2)cc1 ZINC000066113398 205364107 /nfs/dbraw/zinc/36/41/07/205364107.db2.gz VBZDHFPTDHITOO-UHFFFAOYSA-N -2 0 368.376 3.177 1 0 FGAFRL O=C([O-])c1ccc(O)c(NC(=O)CSc2nc3ccccc3s2)c1 ZINC000103181464 206233229 /nfs/dbraw/zinc/23/32/29/206233229.db2.gz REYUTKDRNSTSJO-UHFFFAOYSA-N -2 0 360.416 3.431 1 0 FGAFRL Nc1nc(-c2cc(P(=O)([O-])[O-])ccc2F)c(-c2ccccc2)s1 ZINC000066103236 205363823 /nfs/dbraw/zinc/36/38/23/205363823.db2.gz FDGYIVFICFSHNX-UHFFFAOYSA-N -2 0 350.311 3.001 1 0 FGAFRL O=C([O-])c1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)[O-])n2)cc1 ZINC000089469958 208968685 /nfs/dbraw/zinc/96/86/85/208968685.db2.gz OFVJQEJBUGCNRT-UHFFFAOYSA-N -2 0 368.324 3.499 1 0 FGAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000013742386 207484235 /nfs/dbraw/zinc/48/42/35/207484235.db2.gz GGAMAQNICRPPQT-PKZBUFLYSA-N -2 0 351.443 3.450 1 0 FGAFRL CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000002001613 210227975 /nfs/dbraw/zinc/22/79/75/210227975.db2.gz YTZUVODZZOXRCD-UHFFFAOYSA-N -2 0 350.802 3.253 1 0 FGAFRL O=C([O-])c1cc(/C=C/c2ccc3ccc(C(=O)[O-])c(O)c3n2)ccc1O ZINC000005933572 581102140 /nfs/dbraw/zinc/10/21/40/581102140.db2.gz PGXQQFHHGWTJAA-ORCRQEGFSA-N -2 0 351.314 3.213 1 0 FGAFRL Cc1cc(S(=O)(=O)[N-]c2nc3cccnc3[nH]2)c([S-])cc1Cl ZINC000001655887 210363594 /nfs/dbraw/zinc/36/35/94/210363594.db2.gz WLWSYRALDJIRQB-UHFFFAOYSA-N -2 0 354.844 3.009 1 0 FGAFRL Cc1[nH]nc(C(=O)[O-])c1Cc1cccc(-c2ccc(CC(=O)[O-])cc2)c1 ZINC000095555636 221959423 /nfs/dbraw/zinc/95/94/23/221959423.db2.gz WERFAFVTBBGPRF-UHFFFAOYSA-N -2 0 350.374 3.301 1 0 FGAFRL O=c1oc2cc(F)ccc2c([O-])c1Cc1c([O-])c2ccc(F)cc2oc1=O ZINC000045301137 220968485 /nfs/dbraw/zinc/96/84/85/220968485.db2.gz PWXDCIOXDJGRCP-UHFFFAOYSA-N -2 0 372.279 3.180 1 0 FGAFRL CC(C)(C(=O)[O-])[C@H]1CC[C@]2(C)O[C@@](C)([C@H]3CO3)CC[C@H]2[C@]1(C)CC(=O)[O-] ZINC000095911471 291066789 /nfs/dbraw/zinc/06/67/89/291066789.db2.gz OQHHMEQHMAJSTD-CMKQGYTDSA-N -2 0 368.470 3.331 1 0 biogenic,in-vitro FGAFRL CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccccc1C(=O)[O-] ZINC000028761249 220583814 /nfs/dbraw/zinc/58/38/14/220583814.db2.gz MICPAJNYPMGISZ-UHFFFAOYSA-N -2 0 350.802 3.253 1 0 FGAFRL Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(C(=O)[O-])cc2)c1C ZINC000013782411 220094548 /nfs/dbraw/zinc/09/45/48/220094548.db2.gz WBMHDTWVFLHFRA-UHFFFAOYSA-N -2 0 372.402 3.457 1 0 FGAFRL CCCCOc1ccc2cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc2c1 ZINC000040392264 220904194 /nfs/dbraw/zinc/90/41/94/220904194.db2.gz KULGHLOZTNNQMF-QGZVFWFLSA-N -2 0 373.405 3.067 1 0 FGAFRL CC(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O ZINC000100523232 222247199 /nfs/dbraw/zinc/24/71/99/222247199.db2.gz FVHQJBVEYBAJNW-UHFFFAOYSA-N -2 0 350.326 3.462 1 0 FGAFRL Cc1cc2sc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)nc2c(C)c1 ZINC000006623188 204257168 /nfs/dbraw/zinc/25/71/68/204257168.db2.gz SBGSYLDQIPMVAL-UHFFFAOYSA-N -2 0 362.432 3.412 1 0 FGAFRL CC1(C)CCc2c([O-])c(C(=O)C=C([O-])c3ccccc3)c(O)c(C=O)c2O1 ZINC000066098811 205364650 /nfs/dbraw/zinc/36/46/50/205364650.db2.gz RLEDGWYUBXDJHB-UHFFFAOYSA-N -2 0 368.385 3.470 1 0 FGAFRL CC(C)(Oc1ccc(NC(=O)Nc2ccc(C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000026471342 207916725 /nfs/dbraw/zinc/91/67/25/207916725.db2.gz OHQJGYXODUWXTD-UHFFFAOYSA-N -2 0 358.350 3.271 1 0 FGAFRL Nc1nc(-c2ccc(P(=O)([O-])[O-])o2)c(-c2ccc(Cl)cc2)s1 ZINC000066101017 221241065 /nfs/dbraw/zinc/24/10/65/221241065.db2.gz TYAIKUHIJCTLKE-UHFFFAOYSA-N -2 0 356.727 3.109 1 0 FGAFRL CC(C)Cc1sc(Br)nc1-c1ccc(P(=O)([O-])[O-])o1 ZINC000066102762 221241497 /nfs/dbraw/zinc/24/14/97/221241497.db2.gz NQCCBLZEGQMRKQ-UHFFFAOYSA-N -2 0 366.173 3.167 1 0 FGAFRL CC(C)(C(=O)[O-])[C@H]1CC[C@]2(C)O[C@@](C)([C@@H]3CO3)CC[C@H]2[C@]1(C)CC(=O)[O-] ZINC000095911470 291066788 /nfs/dbraw/zinc/06/67/88/291066788.db2.gz OQHHMEQHMAJSTD-NTSZXJHNSA-N -2 0 368.470 3.331 1 0 biogenic,in-vitro FGAFRL O=[P@@]([O-])(O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-] ZINC000013746356 220092352 /nfs/dbraw/zinc/09/23/52/220092352.db2.gz XIIYQLCRTNBXRS-MRXNPFEDSA-N -2 0 370.363 3.068 1 0 FGAFRL CC(C)Cc1sc(-c2cccnc2)nc1-c1ccc(P(=O)([O-])[O-])o1 ZINC000066112022 221241289 /nfs/dbraw/zinc/24/12/89/221241289.db2.gz QDKUWGCAHDZIIA-UHFFFAOYSA-N -2 0 364.363 3.467 1 0 FGAFRL O=C([O-])CCCC/C=C\C[C@H](O)CC/C=C/C=C\[C@H](O)CCCC(=O)[O-] ZINC000085589051 571784191 /nfs/dbraw/zinc/78/41/91/571784191.db2.gz BCZGHMCTSJAJRR-NSBXBVANSA-N -2 0 368.470 3.447 1 0 endogenous,in-man FGAFRL CCc1cc(CC)c(C(=O)C[C@@H](SCC(=O)[O-])C(=O)[O-])c(CC)c1 ZINC000028476279 220576091 /nfs/dbraw/zinc/57/60/91/220576091.db2.gz VPWVHPRCVVRQET-OAHLLOKOSA-N -2 0 352.452 3.218 1 0 FGAFRL CCCCCc1cc(OC(=O)c2ccc(O)cc2O)cc(O)c1C(=O)[O-] ZINC000103299761 222333581 /nfs/dbraw/zinc/33/35/81/222333581.db2.gz TXPYGGOFOZOYOX-UHFFFAOYSA-N -2 0 360.362 3.454 1 0 FGAFRL O=P([O-])([O-])O[C@@H]1C=C(c2ccccc2F)Nc2cc3c(cc21)OCO3 ZINC000101330032 222270024 /nfs/dbraw/zinc/27/00/24/222270024.db2.gz SPZGQUBPDNGBCS-CQSZACIVSA-N -2 0 365.253 3.171 1 0 FGAFRL