smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCCCCCCCCNC1=O)[P@@](=O)([O-])O ZINC000003785378 562937927 /nfs/dbraw/zinc/93/79/27/562937927.db2.gz JANOCMLVAXHACE-CEXWTWQISA-N 0 2 447.557 3.030 1 0 IGAFLN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCCCCCCCCNC1=O)[P@](=O)([O-])O ZINC000003785378 562937928 /nfs/dbraw/zinc/93/79/28/562937928.db2.gz JANOCMLVAXHACE-CEXWTWQISA-N 0 2 447.557 3.030 1 0 IGAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc21 ZINC000013178779 562985597 /nfs/dbraw/zinc/98/55/97/562985597.db2.gz TYWHEEMWRPBBJX-CMDGGOBGSA-N 0 2 449.482 3.221 1 0 IGAFLN O=C([O-])CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cn2cc[nH+]c2)c1 ZINC000013765904 563005594 /nfs/dbraw/zinc/00/55/94/563005594.db2.gz KIDWBDAXUAZZFC-UHFFFAOYSA-N 0 2 447.944 3.123 1 0 IGAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2cccc3ccccc32)cc1 ZINC000040404403 563101186 /nfs/dbraw/zinc/10/11/86/563101186.db2.gz PIVNGXBEHZASHC-QFIPXVFZSA-N 0 2 444.424 3.227 1 0 IGAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2cccc3ccccc32)cc1 ZINC000040404403 563101188 /nfs/dbraw/zinc/10/11/88/563101188.db2.gz PIVNGXBEHZASHC-QFIPXVFZSA-N 0 2 444.424 3.227 1 0 IGAFLN C[N@@H+]1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1c1ccccc1 ZINC000058566625 563144596 /nfs/dbraw/zinc/14/45/96/563144596.db2.gz QHJLWYFWLQLCPM-QFIPXVFZSA-N 0 2 448.479 3.436 1 0 IGAFLN C[N@H+]1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1c1ccccc1 ZINC000058566625 563144597 /nfs/dbraw/zinc/14/45/97/563144597.db2.gz QHJLWYFWLQLCPM-QFIPXVFZSA-N 0 2 448.479 3.436 1 0 IGAFLN NS(=O)(=O)c1ccc(N2N=C(c3n[nH]c(=S)o3)C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000073129797 563168646 /nfs/dbraw/zinc/16/86/46/563168646.db2.gz QUNNNXGQODMRNO-HNNXBMFYSA-N 0 2 435.918 3.015 1 0 IGAFLN CCC[C@@H](C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000095580003 563187170 /nfs/dbraw/zinc/18/71/70/563187170.db2.gz PALCPFLMTHCBEP-CQSZACIVSA-N 0 2 429.492 3.259 1 0 IGAFLN O=C([O-])[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1ccccc1Br ZINC000013807271 563008490 /nfs/dbraw/zinc/00/84/90/563008490.db2.gz WFXQCDCLSNIHRG-GOEBONIOSA-N 0 2 435.322 3.247 1 0 IGAFLN Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2cc(Br)cnc21 ZINC000026819659 563036820 /nfs/dbraw/zinc/03/68/20/563036820.db2.gz WJZRMYZKBUVZEH-AWEZNQCLSA-N 0 2 447.314 3.204 1 0 IGAFLN C/C(=C\[C@H](O)C1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@@H]2O[C@H](O)[C@]3(C)CCC[C@@]1(C)[C@@H]23 ZINC000045484975 563134269 /nfs/dbraw/zinc/13/42/69/563134269.db2.gz DOMUYBKPZYQPSE-FXTKAKNUSA-N 0 2 434.573 3.246 1 0 IGAFLN C/C(=C\[C@H](O)[C@H]1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@@H]2O[C@H](O)[C@]3(C)CCC[C@@]1(C)[C@@H]23 ZINC000045484975 563134271 /nfs/dbraw/zinc/13/42/71/563134271.db2.gz DOMUYBKPZYQPSE-FXTKAKNUSA-N 0 2 434.573 3.246 1 0 IGAFLN C[C@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(c5cccc[nH+]5)CC4)c(c32)S1 ZINC000001913704 132247618 /nfs/dbraw/zinc/24/76/18/132247618.db2.gz FBQXENVDKYZVBX-ZDUSSCGKSA-N 0 2 440.500 3.055 1 0 IGAFLN C[N@@H+]1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3F)c2c1F ZINC000013650287 562999105 /nfs/dbraw/zinc/99/91/05/562999105.db2.gz OCPHEJSKKMHBEG-RYUDHWBXSA-N 0 2 447.388 3.138 1 0 IGAFLN C[N@H+]1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3F)c2c1F ZINC000013650287 562999107 /nfs/dbraw/zinc/99/91/07/562999107.db2.gz OCPHEJSKKMHBEG-RYUDHWBXSA-N 0 2 447.388 3.138 1 0 IGAFLN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C5=CC(=O)OC5)C(=O)C[C@]4(O)[C@H]3CC[C@H]2C1 ZINC000058468867 563143482 /nfs/dbraw/zinc/14/34/82/563143482.db2.gz JIOXQMJNOROPDA-VZVCLOTHSA-N 0 2 430.541 3.354 1 0 IGAFLN COc1nc2c(cc1NCc1ccccc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C ZINC000066112093 563159016 /nfs/dbraw/zinc/15/90/16/563159016.db2.gz BNJTUVZJFRQVRU-GOSISDBHSA-N 0 2 429.448 3.044 1 0 IGAFLN C[C@@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(c5cccc[nH+]5)CC4)c(c32)S1 ZINC000003801947 132268069 /nfs/dbraw/zinc/26/80/69/132268069.db2.gz FBQXENVDKYZVBX-CYBMUJFWSA-N 0 2 440.500 3.055 1 0 IGAFLN O=C([O-])[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 ZINC000013807289 563008534 /nfs/dbraw/zinc/00/85/34/563008534.db2.gz DYWCQKFPKGFRJQ-GOEBONIOSA-N 0 2 435.322 3.247 1 0 IGAFLN CCOC(=O)[C@@H](Cc1ccc(OC(=O)c2ccc(OC)cc2)cc1)NC(=O)C(F)(F)F ZINC000031905560 563083854 /nfs/dbraw/zinc/08/38/54/563083854.db2.gz QQLGGJVWQHSYBP-QGZVFWFLSA-N 0 2 439.386 3.067 1 0 IGAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4F)CC3)c(F)c21 ZINC000066259067 563160448 /nfs/dbraw/zinc/16/04/48/563160448.db2.gz NJWAKSFOQXKAGV-UHFFFAOYSA-N 0 2 431.414 3.464 1 0 IGAFLN O=C1OCC2=C1[C@@H](c1cc(Br)cc(Br)c1O)c1c[nH]nc1N2 ZINC000071280634 563161459 /nfs/dbraw/zinc/16/14/59/563161459.db2.gz HEWOOYRHTDFCIG-JTQLQIEISA-N 0 2 427.052 3.009 1 0 IGAFLN CC(C)Oc1ccc2nc(COc3ccc(C[C@H]4SC(=O)NC4=O)cc3)n(C)c2n1 ZINC000001485036 562922162 /nfs/dbraw/zinc/92/21/62/562922162.db2.gz NYZCYOCLLSTCPQ-MRXNPFEDSA-N 0 2 426.498 3.229 1 0 IGAFLN COC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000013585522 562995182 /nfs/dbraw/zinc/99/51/82/562995182.db2.gz JMHCNNYXXAKSNM-UHFFFAOYSA-N 0 2 439.873 3.467 1 0 IGAFLN O=C([O-])[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1ccc(Br)cc1 ZINC000013807299 563008598 /nfs/dbraw/zinc/00/85/98/563008598.db2.gz ZMELRSSTECEKFZ-GOEBONIOSA-N 0 2 435.322 3.247 1 0 IGAFLN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)[P@@](=O)([O-])O ZINC000013890300 563013878 /nfs/dbraw/zinc/01/38/78/563013878.db2.gz JANOCMLVAXHACE-GBESFXJTSA-N 0 2 447.557 3.030 1 0 IGAFLN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)[P@](=O)([O-])O ZINC000013890300 563013880 /nfs/dbraw/zinc/01/38/80/563013880.db2.gz JANOCMLVAXHACE-GBESFXJTSA-N 0 2 447.557 3.030 1 0 IGAFLN Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2cc(C(F)(F)F)cnc21 ZINC000026824908 563037005 /nfs/dbraw/zinc/03/70/05/563037005.db2.gz SZSHNOMOOAGRAI-AWEZNQCLSA-N 0 2 436.415 3.460 1 0 IGAFLN C[C@@H]1COc2c(N3CC[N@H+](C)[C@@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029127251 563074824 /nfs/dbraw/zinc/07/48/24/563074824.db2.gz PSHGURONELHXJB-AUUYWEPGSA-N 0 2 437.471 3.285 1 0 IGAFLN C[C@@H]1COc2c(N3CC[N@@H+](C)[C@@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029127251 563074825 /nfs/dbraw/zinc/07/48/25/563074825.db2.gz PSHGURONELHXJB-AUUYWEPGSA-N 0 2 437.471 3.285 1 0 IGAFLN Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2cc(Br)cnc21 ZINC000026819663 563036782 /nfs/dbraw/zinc/03/67/82/563036782.db2.gz WJZRMYZKBUVZEH-CQSZACIVSA-N 0 2 447.314 3.204 1 0 IGAFLN Cc1[nH+]c2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390941 563078975 /nfs/dbraw/zinc/07/89/75/563078975.db2.gz VVFWPAJOSJSVCX-GHRIWEEISA-N 0 2 429.484 3.405 1 0 IGAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc2)cc1F ZINC000035998137 563090695 /nfs/dbraw/zinc/09/06/95/563090695.db2.gz ULMHODUJXJVNJF-OAQYLSRUSA-N 0 2 441.436 3.403 1 0 IGAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)cc2)cc1F ZINC000035998137 563090696 /nfs/dbraw/zinc/09/06/96/563090696.db2.gz ULMHODUJXJVNJF-OAQYLSRUSA-N 0 2 441.436 3.403 1 0 IGAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccccc4)CC3)c(F)cc2c1=O ZINC000013179378 132346192 /nfs/dbraw/zinc/34/61/92/132346192.db2.gz VBTGIFFJNOGQQY-UHFFFAOYSA-N 0 2 435.455 3.136 1 0 IGAFLN C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccccc2)n1 ZINC000003819838 562938762 /nfs/dbraw/zinc/93/87/62/562938762.db2.gz RQVBICARYCQZPB-OAHLLOKOSA-N 0 2 430.555 3.362 1 0 IGAFLN C[C@H]1COc2c(N3CC[N@H+](C)[C@@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029127252 563074841 /nfs/dbraw/zinc/07/48/41/563074841.db2.gz PSHGURONELHXJB-IFXJQAMLSA-N 0 2 437.471 3.285 1 0 IGAFLN C[C@H]1COc2c(N3CC[N@@H+](C)[C@@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029127252 563074843 /nfs/dbraw/zinc/07/48/43/563074843.db2.gz PSHGURONELHXJB-IFXJQAMLSA-N 0 2 437.471 3.285 1 0 IGAFLN CCC[C@H](C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000095580004 563187150 /nfs/dbraw/zinc/18/71/50/563187150.db2.gz PALCPFLMTHCBEP-AWEZNQCLSA-N 0 2 429.492 3.259 1 0 IGAFLN COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC ZINC000004001682 562940623 /nfs/dbraw/zinc/94/06/23/562940623.db2.gz XFTSPUZQZXTBIG-UHFFFAOYSA-N 0 2 431.470 3.362 3 0 IGAFLN Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2cc(C(F)(F)F)cnc21 ZINC000026824913 563037076 /nfs/dbraw/zinc/03/70/76/563037076.db2.gz SZSHNOMOOAGRAI-CQSZACIVSA-N 0 2 436.415 3.460 1 0 IGAFLN O=C(NCc1ccc(F)cc1)c1c(O)c(=O)n(Cc2cccs2)nc1C(F)(F)F ZINC000084729495 563178429 /nfs/dbraw/zinc/17/84/29/563178429.db2.gz ANYMRQFPGKPEEC-UHFFFAOYSA-N 0 2 427.379 3.147 1 0 IGAFLN C[C@H](CCn1oc(=O)[nH]c1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013582108 562994674 /nfs/dbraw/zinc/99/46/74/562994674.db2.gz GYIFKHHUMQDLGP-YVUDBTGTSA-N 0 2 448.604 3.146 1 0 IGAFLN CCc1[nH+]c(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013745671 563003871 /nfs/dbraw/zinc/00/38/71/563003871.db2.gz BUGMWTSCCDYOHC-UHFFFAOYSA-N 0 2 432.484 3.267 1 0 IGAFLN O=C([O-])[C@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1ccccc1Br ZINC000013807275 563008496 /nfs/dbraw/zinc/00/84/96/563008496.db2.gz WFXQCDCLSNIHRG-GDBMZVCRSA-N 0 2 435.322 3.247 1 0 IGAFLN O=c1cc(-c2ccc3c(c2)O[C@H](c2ccc(O)cc2)[C@@H](CO)O3)oc2cc(O)cc(O)c12 ZINC000026638383 563034302 /nfs/dbraw/zinc/03/43/02/563034302.db2.gz LGCYESMJMVCXLM-ISKFKSNPSA-N 0 2 434.400 3.450 1 0 IGAFLN O=c1cc(O)cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(O)cc3)[C@@H](CO)O4)cc(O)c1-2 ZINC000026638383 563034303 /nfs/dbraw/zinc/03/43/03/563034303.db2.gz LGCYESMJMVCXLM-ISKFKSNPSA-N 0 2 434.400 3.450 1 0 IGAFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](Cc4ccccc4)CC3)c(F)c21 ZINC000066251503 563159931 /nfs/dbraw/zinc/15/99/31/563159931.db2.gz NEPQUSKAEYRYJK-UHFFFAOYSA-N 0 2 427.451 3.320 1 0 IGAFLN O=C([O-])[C@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 ZINC000013807297 563008574 /nfs/dbraw/zinc/00/85/74/563008574.db2.gz DYWCQKFPKGFRJQ-ZBFHGGJFSA-N 0 2 435.322 3.247 1 0 IGAFLN O=C([O-])[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1ccc(Br)cc1 ZINC000013807301 563008586 /nfs/dbraw/zinc/00/85/86/563008586.db2.gz ZMELRSSTECEKFZ-HOCLYGCPSA-N 0 2 435.322 3.247 1 0 IGAFLN CC(C)(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000039614018 563099198 /nfs/dbraw/zinc/09/91/98/563099198.db2.gz GZEOJGRTNVRDAQ-UHFFFAOYSA-N 0 2 431.464 3.231 1 0 IGAFLN CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H](C4=CC(=O)OC4)C(=O)C[C@]32O)C1 ZINC000040368500 563099346 /nfs/dbraw/zinc/09/93/46/563099346.db2.gz JIOXQMJNOROPDA-PIVBZSRHSA-N 0 2 430.541 3.354 1 0 IGAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1 ZINC000040913803 563111195 /nfs/dbraw/zinc/11/11/95/563111195.db2.gz WDBMBYAFMOKUJU-NRFANRHFSA-N 0 2 436.445 3.244 1 0 IGAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1 ZINC000040913803 563111196 /nfs/dbraw/zinc/11/11/96/563111196.db2.gz WDBMBYAFMOKUJU-NRFANRHFSA-N 0 2 436.445 3.244 1 0 IGAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cc4ccccc4)CC3)c(F)cc2c1=O ZINC000045285613 563128191 /nfs/dbraw/zinc/12/81/91/563128191.db2.gz MCHWLYWNFPCBCG-UHFFFAOYSA-N 0 2 449.482 3.065 1 0 IGAFLN CC(C)Oc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2n1 ZINC000003824020 562938910 /nfs/dbraw/zinc/93/89/10/562938910.db2.gz NYZCYOCLLSTCPQ-INIZCTEOSA-N 0 2 426.498 3.229 1 0 IGAFLN O=C([O-])[C@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1ccc(Br)cc1 ZINC000013807303 563008580 /nfs/dbraw/zinc/00/85/80/563008580.db2.gz ZMELRSSTECEKFZ-GDBMZVCRSA-N 0 2 435.322 3.247 1 0 IGAFLN CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC1 ZINC000032016800 563084012 /nfs/dbraw/zinc/08/40/12/563084012.db2.gz OCWHBDMTSZBIIF-UHFFFAOYSA-N 0 2 431.414 3.248 1 0 IGAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc2)c(F)c1 ZINC000038269250 563097342 /nfs/dbraw/zinc/09/73/42/563097342.db2.gz KYGHKMUIVCETMP-OAQYLSRUSA-N 0 2 441.436 3.403 1 0 IGAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)cc2)c(F)c1 ZINC000038269250 563097343 /nfs/dbraw/zinc/09/73/43/563097343.db2.gz KYGHKMUIVCETMP-OAQYLSRUSA-N 0 2 441.436 3.403 1 0 IGAFLN COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4nc5ccccc5[nH]4)CC3)c2c1 ZINC000045229824 563125938 /nfs/dbraw/zinc/12/59/38/563125938.db2.gz AGUMAMYHXMDUFY-DEOSSOPVSA-N 0 2 431.540 3.407 1 0 IGAFLN O=C([O-])CCn1cc(Cn2cc[nH+]c2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 ZINC000013765893 563005613 /nfs/dbraw/zinc/00/56/13/563005613.db2.gz LETDBYAQRZLVRD-UHFFFAOYSA-N 0 2 442.472 3.301 1 0 IGAFLN CN(C)c1c(Cl)cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c([O-])c1Cl ZINC000029213564 563076736 /nfs/dbraw/zinc/07/67/36/563076736.db2.gz WXDYOBRJACGIAW-HNNXBMFYSA-N 0 2 438.355 3.396 1 0 IGAFLN CN(C)c1c(Cl)cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c([O-])c1Cl ZINC000029213564 563076737 /nfs/dbraw/zinc/07/67/37/563076737.db2.gz WXDYOBRJACGIAW-HNNXBMFYSA-N 0 2 438.355 3.396 1 0 IGAFLN C/C(=C\[C@H](O)C1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@@H]2OC(=O)[C@]3(C)CCC[C@@]1(C)[C@@H]23 ZINC000040974814 563115200 /nfs/dbraw/zinc/11/52/00/563115200.db2.gz NFNKLYVALXQMTH-SUXGLGSNSA-N 0 2 432.557 3.455 1 0 IGAFLN C/C(=C\[C@H](O)[C@H]1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@@H]2OC(=O)[C@]3(C)CCC[C@@]1(C)[C@@H]23 ZINC000040974814 563115201 /nfs/dbraw/zinc/11/52/01/563115201.db2.gz NFNKLYVALXQMTH-SUXGLGSNSA-N 0 2 432.557 3.455 1 0 IGAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(F)cc4)CC3)c(F)c21 ZINC000066262400 563160785 /nfs/dbraw/zinc/16/07/85/563160785.db2.gz HOFFVWHVRGNTCM-UHFFFAOYSA-N 0 2 431.414 3.464 1 0 IGAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)N(C)c2ccccc2)C3)cc1C ZINC000013446728 562987012 /nfs/dbraw/zinc/98/70/12/562987012.db2.gz DFFNEJAPSCUZNT-NRFANRHFSA-N 0 2 434.496 3.316 1 0 IGAFLN COc1c(N2CCc3sc(CO)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000028821934 563065575 /nfs/dbraw/zinc/06/55/75/563065575.db2.gz IOPHTJCXHLSPLQ-UHFFFAOYSA-N 0 2 444.484 3.299 1 0 IGAFLN CC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21 ZINC000066101102 563158301 /nfs/dbraw/zinc/15/83/01/563158301.db2.gz BFSRHWMRTBHANZ-ZDUSSCGKSA-N 0 2 434.851 3.430 1 0 IGAFLN C[C@H]1C[N@H+](Cc2cc(Cl)ccc2CC(=O)[O-])CCN1S(=O)(=O)Cc1ccccc1 ZINC000066103605 563158574 /nfs/dbraw/zinc/15/85/74/563158574.db2.gz USELGMAYVJTSGV-INIZCTEOSA-N 0 2 436.961 3.003 1 0 IGAFLN C[C@H]1C[N@@H+](Cc2cc(Cl)ccc2CC(=O)[O-])CCN1S(=O)(=O)Cc1ccccc1 ZINC000066103605 563158575 /nfs/dbraw/zinc/15/85/75/563158575.db2.gz USELGMAYVJTSGV-INIZCTEOSA-N 0 2 436.961 3.003 1 0 IGAFLN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@@H]2CCCO2)c3=O)c(OC)c1 ZINC000003631973 562936983 /nfs/dbraw/zinc/93/69/83/562936983.db2.gz GALXMHNCUFRQJX-HNNXBMFYSA-N 0 2 441.509 3.134 1 0 IGAFLN CN(C)c1c(Cl)cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c([O-])c1Cl ZINC000029213558 563076757 /nfs/dbraw/zinc/07/67/57/563076757.db2.gz WXDYOBRJACGIAW-OAHLLOKOSA-N 0 2 438.355 3.396 1 0 IGAFLN CN(C)c1c(Cl)cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c([O-])c1Cl ZINC000029213558 563076758 /nfs/dbraw/zinc/07/67/58/563076758.db2.gz WXDYOBRJACGIAW-OAHLLOKOSA-N 0 2 438.355 3.396 1 0 IGAFLN Cc1nc(C)c2c(O)cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1 ZINC000001484180 562922154 /nfs/dbraw/zinc/92/21/54/562922154.db2.gz YROKAAIPBSCMJN-UHFFFAOYSA-N 0 2 425.452 3.009 1 0 IGAFLN CN(C)C(=O)c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1 ZINC000013474065 562988676 /nfs/dbraw/zinc/98/86/76/562988676.db2.gz RPCHETUIUZUTRF-UHFFFAOYSA-N 0 2 436.424 3.056 1 0 IGAFLN C[C@H]1COc2c(N3CC[N@H+](C)[C@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000040620529 563105646 /nfs/dbraw/zinc/10/56/46/563105646.db2.gz PSHGURONELHXJB-LIRRHRJNSA-N 0 2 437.471 3.285 1 0 IGAFLN C[C@H]1COc2c(N3CC[N@@H+](C)[C@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000040620529 563105647 /nfs/dbraw/zinc/10/56/47/563105647.db2.gz PSHGURONELHXJB-LIRRHRJNSA-N 0 2 437.471 3.285 1 0 IGAFLN COc1nc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C ZINC000066112091 563158989 /nfs/dbraw/zinc/15/89/89/563158989.db2.gz IIBZCLHLPPNOHF-GOSISDBHSA-N 0 2 443.475 3.434 1 0 IGAFLN NS(=O)(=O)c1ccc(N2N=C(c3n[nH]c(=S)o3)C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000073129800 563168632 /nfs/dbraw/zinc/16/86/32/563168632.db2.gz QUNNNXGQODMRNO-OAHLLOKOSA-N 0 2 435.918 3.015 1 0 IGAFLN C[C@@H]1C[N@@H+](Cc2cc(Cl)ccc2OCC(=O)[O-])C[C@H](C)N1C(=O)Cc1ccccc1 ZINC000035920130 563090340 /nfs/dbraw/zinc/09/03/40/563090340.db2.gz AFHZNYOZSHABDK-CALCHBBNSA-N 0 2 430.932 3.467 1 0 IGAFLN C[C@@H]1C[N@H+](Cc2cc(Cl)ccc2OCC(=O)[O-])C[C@H](C)N1C(=O)Cc1ccccc1 ZINC000035920130 563090342 /nfs/dbraw/zinc/09/03/42/563090342.db2.gz AFHZNYOZSHABDK-CALCHBBNSA-N 0 2 430.932 3.467 1 0 IGAFLN COc1nc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C ZINC000066112090 563159014 /nfs/dbraw/zinc/15/90/14/563159014.db2.gz RPONGJYRRAKFHJ-GOSISDBHSA-N 0 2 429.448 3.044 1 0 IGAFLN C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@@H](c3ccccc3)S2)CC1 ZINC000027524661 563043095 /nfs/dbraw/zinc/04/30/95/563043095.db2.gz QJCQBXDZCGETSF-HXUWFJFHSA-N 0 2 425.485 3.243 1 0 IGAFLN Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4cccc[nH+]4)CC3)c(C(F)F)c21 ZINC000027855613 563047389 /nfs/dbraw/zinc/04/73/89/563047389.db2.gz KODCTCSMKJXHTC-UHFFFAOYSA-N 0 2 432.402 3.035 1 0 IGAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4ncccn4)C3)c(F)cc2c1=O ZINC000028819213 563065098 /nfs/dbraw/zinc/06/50/98/563065098.db2.gz NUFXMVRCLLEJQB-UHFFFAOYSA-N 0 2 430.436 3.084 1 0 IGAFLN COc1nc2c(cc1NCc1ccc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C ZINC000066112295 563159000 /nfs/dbraw/zinc/15/90/00/563159000.db2.gz LQTRKLNMSDOXOL-GOSISDBHSA-N 0 2 447.438 3.183 1 0 IGAFLN O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Br)c1-c1nc[nH]n1 ZINC000066167134 563159805 /nfs/dbraw/zinc/15/98/05/563159805.db2.gz JCKBTQZTGPJTII-UHFFFAOYSA-N 0 2 432.303 3.214 1 0 IGAFLN O=C(C[NH+](CCc1ccccc1)Cc1ccccc1)Oc1ccccc1[P@](=O)([O-])O ZINC000015895121 563018361 /nfs/dbraw/zinc/01/83/61/563018361.db2.gz WVIXVQNFKPXCNI-UHFFFAOYSA-N 0 2 425.421 3.140 3 0 IGAFLN O=C(C[NH+](CCc1ccccc1)Cc1ccccc1)Oc1ccccc1[P@@](=O)([O-])O ZINC000015895121 563018362 /nfs/dbraw/zinc/01/83/62/563018362.db2.gz WVIXVQNFKPXCNI-UHFFFAOYSA-N 0 2 425.421 3.140 3 0 IGAFLN O=C(C[N@H+](CCc1ccccc1)Cc1ccccc1)Oc1ccccc1P(=O)([O-])O ZINC000015895121 563018363 /nfs/dbraw/zinc/01/83/63/563018363.db2.gz WVIXVQNFKPXCNI-UHFFFAOYSA-N 0 2 425.421 3.140 3 0 IGAFLN O=C(C[N@@H+](CCc1ccccc1)Cc1ccccc1)Oc1ccccc1P(=O)([O-])O ZINC000015895121 563018364 /nfs/dbraw/zinc/01/83/64/563018364.db2.gz WVIXVQNFKPXCNI-UHFFFAOYSA-N 0 2 425.421 3.140 3 0 IGAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(C)oc4C)CC3)cc21 ZINC000045289300 563128685 /nfs/dbraw/zinc/12/86/85/563128685.db2.gz WPUFTJBOWQFFHF-UHFFFAOYSA-N 0 2 441.459 3.031 1 0 IGAFLN CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc2)c(F)c1 ZINC000038269251 563097309 /nfs/dbraw/zinc/09/73/09/563097309.db2.gz KYGHKMUIVCETMP-NRFANRHFSA-N 0 2 441.436 3.403 1 0 IGAFLN CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)cc2)c(F)c1 ZINC000038269251 563097311 /nfs/dbraw/zinc/09/73/11/563097311.db2.gz KYGHKMUIVCETMP-NRFANRHFSA-N 0 2 441.436 3.403 1 0 IGAFLN CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ncccn4)s3)c2)CC1 ZINC000040763479 563106459 /nfs/dbraw/zinc/10/64/59/563106459.db2.gz FUBOTVNFNSUKEY-UHFFFAOYSA-N 0 2 440.554 3.132 1 0 IGAFLN CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCc3ccccc3)ncc2c1=O ZINC000040898990 563110826 /nfs/dbraw/zinc/11/08/26/563110826.db2.gz MDSVXZNMKUVMPK-UHFFFAOYSA-N 0 2 441.491 3.173 1 0 IGAFLN O=C(NCc1ccc(F)cc1)c1c(O)c(=O)n(Cc2ccc(F)cc2)nc1C(F)(F)F ZINC000084713085 563177784 /nfs/dbraw/zinc/17/77/84/563177784.db2.gz DMZFXWMIQSEQMA-UHFFFAOYSA-N 0 2 439.340 3.224 1 0 IGAFLN CCC(CC)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000095575998 563185843 /nfs/dbraw/zinc/18/58/43/563185843.db2.gz MEYSMMXCFXKLCG-UHFFFAOYSA-N 0 2 429.492 3.259 1 0 IGAFLN O=C(NCc1ccccc1Cl)c1ccc2c(c1)[nH]c(=S)n(C[C@@H]1CCCO1)c2=O ZINC000003630220 562937031 /nfs/dbraw/zinc/93/70/31/562937031.db2.gz ISFQCEYOUJWELC-HNNXBMFYSA-N 0 2 429.929 3.448 1 0 IGAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@@H](C)c2ccccc2)C3)cc1C ZINC000013446743 562986995 /nfs/dbraw/zinc/98/69/95/562986995.db2.gz FBFULINYKCLAMW-JTSKRJEESA-N 0 2 433.508 3.390 1 0 IGAFLN COc1ccc(OC)c(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1 ZINC000004001670 562940618 /nfs/dbraw/zinc/94/06/18/562940618.db2.gz ORROXQWBJNDUKZ-UHFFFAOYSA-N 0 2 431.470 3.362 3 0 IGAFLN CCCc1[nH+]c([C@H](C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013745663 563003863 /nfs/dbraw/zinc/00/38/63/563003863.db2.gz XHOWFCWWVKXYFG-AWEZNQCLSA-N 0 2 432.484 3.483 1 0 IGAFLN O=C([O-])[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1ccccc1Br ZINC000013807273 563008537 /nfs/dbraw/zinc/00/85/37/563008537.db2.gz WFXQCDCLSNIHRG-HOCLYGCPSA-N 0 2 435.322 3.247 1 0 IGAFLN O=C([O-])c1cn(C2CC2)c2c(F)c(N3CCN(c4cccc[nH+]4)CC3)c(F)cc2c1=O ZINC000026830822 563037214 /nfs/dbraw/zinc/03/72/14/563037214.db2.gz MQVIRKXWEZGJTB-UHFFFAOYSA-N 0 2 426.423 3.034 1 0 IGAFLN CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 ZINC000029341477 563078464 /nfs/dbraw/zinc/07/84/64/563078464.db2.gz SIXCQLMRDOZHSO-UHFFFAOYSA-N 0 2 441.434 3.026 1 0 IGAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)/C=C\c2ccccc2)C3)cc1C ZINC000036222395 563092219 /nfs/dbraw/zinc/09/22/19/563092219.db2.gz NLUAVWDLDITTCI-DMGQTMSCSA-N 0 2 431.492 3.300 1 0 IGAFLN C[C@@H]1COc2c(N3CC[N@H+](C)[C@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000040620525 563105655 /nfs/dbraw/zinc/10/56/55/563105655.db2.gz PSHGURONELHXJB-KUHUBIRLSA-N 0 2 437.471 3.285 1 0 IGAFLN C[C@@H]1COc2c(N3CC[N@@H+](C)[C@H](c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000040620525 563105656 /nfs/dbraw/zinc/10/56/56/563105656.db2.gz PSHGURONELHXJB-KUHUBIRLSA-N 0 2 437.471 3.285 1 0 IGAFLN 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563161439 /nfs/dbraw/zinc/16/14/39/563161439.db2.gz HEWOOYRHTDFCIG-SNVBAGLBSA-N 0 2 427.052 3.009 1 0 IGAFLN O=C([O-])[C@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 ZINC000013807294 563008649 /nfs/dbraw/zinc/00/86/49/563008649.db2.gz DYWCQKFPKGFRJQ-GDBMZVCRSA-N 0 2 435.322 3.247 1 0 IGAFLN Cn1cc(C(=O)O)c(=O)c2cc(O)c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 ZINC000040899365 563110812 /nfs/dbraw/zinc/11/08/12/563110812.db2.gz IADJCVZQSUKRDA-UHFFFAOYSA-N 0 2 447.413 3.288 1 0 IGAFLN O=S(=O)(c1ccccc1)N(c1cc(F)c(O)c(F)c1)S(=O)(=O)c1ccccc1 ZINC000064454319 563153675 /nfs/dbraw/zinc/15/36/75/563153675.db2.gz RPUUEQZLBVDJMD-UHFFFAOYSA-N 0 2 425.434 3.255 1 0 IGAFLN CCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000013256634 534960993 /nfs/dbraw/zinc/96/09/93/534960993.db2.gz ZTJSHYXWNHFZLK-UHFFFAOYSA-N 0 2 429.492 3.403 1 0 IGAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@H](C)c2ccccc2)C3)cc1C ZINC000013446746 562986993 /nfs/dbraw/zinc/98/69/93/562986993.db2.gz 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CC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)[P@@](=O)([O-])O ZINC000013890296 563013887 /nfs/dbraw/zinc/01/38/87/563013887.db2.gz JANOCMLVAXHACE-FHWLQOOXSA-N 0 2 447.557 3.030 1 0 IGAFLN CC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)[P@](=O)([O-])O ZINC000013890296 563013889 /nfs/dbraw/zinc/01/38/89/563013889.db2.gz JANOCMLVAXHACE-FHWLQOOXSA-N 0 2 447.557 3.030 1 0 IGAFLN C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@H](c3ccccc3)S2)CC1 ZINC000027524662 563043049 /nfs/dbraw/zinc/04/30/49/563043049.db2.gz QJCQBXDZCGETSF-FQEVSTJZSA-N 0 2 425.485 3.243 1 0 IGAFLN CC(C)C(=O)N(Cc1nccn1C)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000036184779 563091787 /nfs/dbraw/zinc/09/17/87/563091787.db2.gz ZOPDTZDAOOCUGI-UHFFFAOYSA-N 0 2 430.374 3.378 1 0 IGAFLN CCC(C)(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000095575988 563185855 /nfs/dbraw/zinc/18/58/55/563185855.db2.gz ZUUCCVQLTUKMNS-UHFFFAOYSA-N 0 2 429.492 3.259 1 0 IGAFLN 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