smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cccc(Cl)c1S)CC(C)C ZINC000001888305 562924022 /nfs/dbraw/zinc/92/40/22/562924022.db2.gz WYFRLJPNDHFRKY-RXVVDRJESA-N 0 2 463.043 4.316 1 0 JIAFLN CO/C(=C\c1ccc(O)cc1)C(=O)N/C=C/c1cc(Br)c(O)c(Br)c1 ZINC000013378881 562962207 /nfs/dbraw/zinc/96/22/07/562962207.db2.gz DIAAHMADUFVQJZ-OCSBKKPVSA-N 0 2 469.129 4.397 1 0 JIAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1F ZINC000013446914 562964329 /nfs/dbraw/zinc/96/43/29/562964329.db2.gz HDUOKSCVVVIKCB-VWLOTQADSA-N 0 2 499.542 4.249 1 0 JIAFLN CCCCc1[nH+]cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000026485889 563028291 /nfs/dbraw/zinc/02/82/91/563028291.db2.gz DCFBATSJOUZLFK-DEOSSOPVSA-N 0 2 474.561 4.239 1 0 JIAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5o4)C3)c(F)cc2c1=O ZINC000028819210 563080434 /nfs/dbraw/zinc/08/04/34/563080434.db2.gz SEKUDOLXBJMWIX-UHFFFAOYSA-N 0 2 469.469 4.435 1 0 JIAFLN COc1cccc(NC(=O)C[N@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1 ZINC000049036836 563198992 /nfs/dbraw/zinc/19/89/92/563198992.db2.gz XUNXKANGTHYZHU-UHFFFAOYSA-N 0 2 452.507 4.171 1 0 JIAFLN COc1cccc(NC(=O)C[N@@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1 ZINC000049036836 563198994 /nfs/dbraw/zinc/19/89/94/563198994.db2.gz XUNXKANGTHYZHU-UHFFFAOYSA-N 0 2 452.507 4.171 1 0 JIAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@H]2C[C@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558148 562974235 /nfs/dbraw/zinc/97/42/35/562974235.db2.gz KRSLIGYAOXNGIZ-QFBILLFUSA-N 0 2 487.434 4.495 1 0 JIAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(Cl)c1S)CC(C)C ZINC000013888811 563004305 /nfs/dbraw/zinc/00/43/05/563004305.db2.gz WYFRLJPNDHFRKY-NQIIRXRSSA-N 0 2 463.043 4.316 1 0 JIAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1cccc(F)c1 ZINC000013975808 563004944 /nfs/dbraw/zinc/00/49/44/563004944.db2.gz PSWDFAPCKFYFPG-OAQYLSRUSA-N 0 2 453.558 4.399 1 0 JIAFLN COc1ccc(-c2nc(CCOc3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1OC ZINC000026578226 563031105 /nfs/dbraw/zinc/03/11/05/563031105.db2.gz IDNYFSKFQKRCJI-OAQYLSRUSA-N 0 2 468.531 4.183 1 0 JIAFLN COc1c(O)c(C)c2c(c1OC)O[C@@](C)(CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 ZINC000027430206 563044174 /nfs/dbraw/zinc/04/41/74/563044174.db2.gz GYQXZPFPKJFLAI-AVRWGWEMSA-N 0 2 487.574 4.165 1 0 JIAFLN COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)F)CC1 ZINC000027858120 563052030 /nfs/dbraw/zinc/05/20/30/563052030.db2.gz PDPGVJWJIVLLHZ-UHFFFAOYSA-N 0 2 487.478 4.447 1 0 JIAFLN COc1c(N2CCC(O)(c3ccc(Cl)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000029123769 563094344 /nfs/dbraw/zinc/09/43/44/563094344.db2.gz DOGAIBKRIXHSJP-UHFFFAOYSA-N 0 2 486.927 4.324 1 0 JIAFLN CCCNc1nc([N-]c2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(NCCC)[nH+]1 ZINC000043065585 563166005 /nfs/dbraw/zinc/16/60/05/563166005.db2.gz WRRLBOTYNZQLCZ-UHFFFAOYSA-N 0 2 470.603 4.455 1 0 JIAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446672 562964234 /nfs/dbraw/zinc/96/42/34/562964234.db2.gz ZWBCMWXJAMFLQL-VWLOTQADSA-N 0 2 451.526 4.101 1 0 JIAFLN COc1cccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 ZINC000013446886 562964286 /nfs/dbraw/zinc/96/42/86/562964286.db2.gz RUWAPOBUOQZQGV-SANMLTNESA-N 0 2 481.552 4.110 1 0 JIAFLN O=C([O-])C[C@@H](C1CCN(C(=O)CCCc2ccc3c([nH+]2)NCCC3)CC1)[C@H]1CNc2ccccc2C1 ZINC000013976884 563005083 /nfs/dbraw/zinc/00/50/83/563005083.db2.gz ARMLWLUUIPHVKZ-NOZRDPDXSA-N 0 2 490.648 4.376 1 0 JIAFLN Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(OCc3ccccc3)nc21 ZINC000026830849 563036306 /nfs/dbraw/zinc/03/63/06/563036306.db2.gz WTFQZRMVXHJCSA-FQEVSTJZSA-N 0 2 474.542 4.020 1 0 JIAFLN COc1ccc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 ZINC000029549465 563106186 /nfs/dbraw/zinc/10/61/86/563106186.db2.gz YNXQLKLTHNGTFK-OAQYLSRUSA-N 0 2 450.516 4.368 1 0 JIAFLN C[C@]1(c2cccc(Cn3c4ccccc4n(-c4noc5cc(Cl)ccc54)c3=O)c2)OC(=O)NC1=O ZINC000038270244 563133742 /nfs/dbraw/zinc/13/37/42/563133742.db2.gz GYOWFRRPKLKMDS-RUZDIDTESA-N 0 2 488.887 4.117 1 0 JIAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)CO[P@@](=O)([O-])O ZINC000049066711 563200635 /nfs/dbraw/zinc/20/06/35/563200635.db2.gz GBCJASGKMQEDNP-XMMPIXPASA-N 0 2 491.908 4.318 1 0 JIAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)CO[P@](=O)([O-])O ZINC000049066711 563200636 /nfs/dbraw/zinc/20/06/36/563200636.db2.gz GBCJASGKMQEDNP-XMMPIXPASA-N 0 2 491.908 4.318 1 0 JIAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1c(S)cccc1Cl)CC(C)C ZINC000001888302 562923978 /nfs/dbraw/zinc/92/39/78/562923978.db2.gz VQNSIQSDFNYRMN-UWJYYQICSA-N 0 2 463.043 4.316 1 0 JIAFLN CNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[nH]2)cc1 ZINC000013760697 562989487 /nfs/dbraw/zinc/98/94/87/562989487.db2.gz CVRZBKHIZCNPES-UHFFFAOYSA-N 0 2 457.515 4.303 1 0 JIAFLN CCCc1nc(N(CCC)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c[nH+]1 ZINC000013832801 562999950 /nfs/dbraw/zinc/99/99/50/562999950.db2.gz YRQDRJBLWGLYLW-UHFFFAOYSA-N 0 2 457.538 4.391 1 0 JIAFLN COc1c(O)c(C)c2c(c1OC)O[C@](C)(CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 ZINC000027430201 563044168 /nfs/dbraw/zinc/04/41/68/563044168.db2.gz GYQXZPFPKJFLAI-BVZFJXPGSA-N 0 2 487.574 4.165 1 0 JIAFLN [NH3+]CCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(O[P@@](=O)([O-])O)cc2)C1=O ZINC000028820339 563080576 /nfs/dbraw/zinc/08/05/76/563080576.db2.gz RCGKFHJQSVTODS-QHCPKHFHSA-N 0 2 493.500 4.040 1 0 JIAFLN [NH3+]CCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(O[P@](=O)([O-])O)cc2)C1=O ZINC000028820339 563080578 /nfs/dbraw/zinc/08/05/78/563080578.db2.gz RCGKFHJQSVTODS-QHCPKHFHSA-N 0 2 493.500 4.040 1 0 JIAFLN Nc1c(F)c(N2CCc3sc(Br)cc3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 ZINC000028821943 563080887 /nfs/dbraw/zinc/08/08/87/563080887.db2.gz KFSWAYNHNSLGIO-UHFFFAOYSA-N 0 2 496.333 4.282 1 0 JIAFLN O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2ccc(Cl)cc21 ZINC000040423239 563142249 /nfs/dbraw/zinc/14/22/49/563142249.db2.gz ISEZVZXASOWMSG-UHFFFAOYSA-N 0 2 488.352 4.489 1 0 JIAFLN Cc1ccccc1-c1ccc(CCOc2ccc(NC(=O)[C@@](C)([NH3+])CO[P@@](=O)([O-])O)cc2)cc1 ZINC000040915511 563155490 /nfs/dbraw/zinc/15/54/90/563155490.db2.gz WLWWQFLRNKBLQM-VWLOTQADSA-N 0 2 484.489 4.049 1 0 JIAFLN Cc1ccccc1-c1ccc(CCOc2ccc(NC(=O)[C@@](C)([NH3+])CO[P@](=O)([O-])O)cc2)cc1 ZINC000040915511 563155491 /nfs/dbraw/zinc/15/54/91/563155491.db2.gz WLWWQFLRNKBLQM-VWLOTQADSA-N 0 2 484.489 4.049 1 0 JIAFLN Cn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)c(N3CCN(c4nc5ccccc5s4)CC3)cc21 ZINC000040951511 563159688 /nfs/dbraw/zinc/15/96/88/563159688.db2.gz CJGNAMCBTSCFDM-UHFFFAOYSA-N 0 2 488.491 4.192 1 0 JIAFLN COc1ccc(OC)c(NC(=O)C[N@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1 ZINC000049036834 563199021 /nfs/dbraw/zinc/19/90/21/563199021.db2.gz OTIGFJAQRHBZDW-UHFFFAOYSA-N 0 2 482.533 4.180 1 0 JIAFLN COc1ccc(OC)c(NC(=O)C[N@@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1 ZINC000049036834 563199022 /nfs/dbraw/zinc/19/90/22/563199022.db2.gz OTIGFJAQRHBZDW-UHFFFAOYSA-N 0 2 482.533 4.180 1 0 JIAFLN O=C(NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000027323587 563042886 /nfs/dbraw/zinc/04/28/86/563042886.db2.gz SQSMJNXAZDDOCE-INIZCTEOSA-N 0 2 454.335 4.088 1 0 JIAFLN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCCOc1cc(C)[nH+]c2ccccc21 ZINC000028706733 563075667 /nfs/dbraw/zinc/07/56/67/563075667.db2.gz UCDDGCCUCLILBS-XMMPIXPASA-N 0 2 477.517 4.112 1 0 JIAFLN CN(c1cc(Br)cn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000029128920 563096553 /nfs/dbraw/zinc/09/65/53/563096553.db2.gz XFIGJGXIKVKUNO-UHFFFAOYSA-N 0 2 485.743 4.119 1 0 JIAFLN CCCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@](O)(CC(=O)[O-])CCCC2 ZINC000029393867 563102017 /nfs/dbraw/zinc/10/20/17/563102017.db2.gz KEBWZNUGMFJSIR-MHZLTWQESA-N 0 2 486.576 4.120 1 0 JIAFLN Cc1cccc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000045336756 563190352 /nfs/dbraw/zinc/19/03/52/563190352.db2.gz NDLWESRHDAMMJY-RUZDIDTESA-N 0 2 486.616 4.453 1 0 JIAFLN CCCCCc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049111898 563202385 /nfs/dbraw/zinc/20/23/85/563202385.db2.gz VYKOHCADRJRQNT-QFIPXVFZSA-N 0 2 455.919 4.471 1 0 JIAFLN CCCCCc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049111898 563202386 /nfs/dbraw/zinc/20/23/86/563202386.db2.gz VYKOHCADRJRQNT-QFIPXVFZSA-N 0 2 455.919 4.471 1 0 JIAFLN O=C(c1ccncc1)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000000595412 562918286 /nfs/dbraw/zinc/91/82/86/562918286.db2.gz LJJBSQURNXQCRI-UHFFFAOYSA-N 0 2 462.375 4.092 1 0 JIAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCCc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028385637 563063143 /nfs/dbraw/zinc/06/31/43/563063143.db2.gz RPMQJDIFUVQKPJ-JOCHJYFZSA-N 0 2 493.604 4.378 1 0 JIAFLN O=C([O-])C[C@H](CCC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028389894 563063467 /nfs/dbraw/zinc/06/34/67/563063467.db2.gz QVSRFJMJPVOZSA-QFIPXVFZSA-N 0 2 493.604 4.378 1 0 JIAFLN O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCO4)ccc21 ZINC000028476655 563065998 /nfs/dbraw/zinc/06/59/98/563065998.db2.gz AWEQCKFELAAHJT-QFIPXVFZSA-N 0 2 487.512 4.255 1 0 JIAFLN CCCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@](O)(CC(=O)[O-])CCCC2 ZINC000029393864 563101918 /nfs/dbraw/zinc/10/19/18/563101918.db2.gz KEBWZNUGMFJSIR-HHHXNRCGSA-N 0 2 486.576 4.120 1 0 JIAFLN COc1ccc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 ZINC000029549462 563106181 /nfs/dbraw/zinc/10/61/81/563106181.db2.gz YNXQLKLTHNGTFK-NRFANRHFSA-N 0 2 450.516 4.368 1 0 JIAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)CC24CC5CC(CC(C5)C2)C4)C3)cc1C ZINC000013446753 562964223 /nfs/dbraw/zinc/96/42/23/562964223.db2.gz LSCYOWDDEYLSLA-VSFNCYNZSA-N 0 2 477.605 4.193 1 0 JIAFLN O=C([O-])C[C@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)[C@H]1CNc2ccccc2C1 ZINC000013975805 563004926 /nfs/dbraw/zinc/00/49/26/563004926.db2.gz AJVBWPQQXWRZHQ-BJKOFHAPSA-N 0 2 490.648 4.376 1 0 JIAFLN O=C([O-])C[C@H](c1c[nH+]c[nH]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028130218 563057229 /nfs/dbraw/zinc/05/72/29/563057229.db2.gz OEZOBCNXXBNPAD-CQSZACIVSA-N 0 2 492.381 4.367 1 0 JIAFLN O=C([O-])C[C@H](c1c[nH]c[nH+]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028130218 563057230 /nfs/dbraw/zinc/05/72/30/563057230.db2.gz OEZOBCNXXBNPAD-CQSZACIVSA-N 0 2 492.381 4.367 1 0 JIAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1 ZINC000040394965 563138915 /nfs/dbraw/zinc/13/89/15/563138915.db2.gz MJFHVHNIHASYLI-QHCPKHFHSA-N 0 2 459.483 4.152 1 0 JIAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1 ZINC000040394965 563138916 /nfs/dbraw/zinc/13/89/16/563138916.db2.gz MJFHVHNIHASYLI-QHCPKHFHSA-N 0 2 459.483 4.152 1 0 JIAFLN Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(-c2c(O)c(=O)c2=O)cc1 ZINC000028978788 563090337 /nfs/dbraw/zinc/09/03/37/563090337.db2.gz XICWOOPHRLYMIR-UHFFFAOYSA-N 0 2 472.444 4.036 1 0 JIAFLN CCCc1[nH+]c2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029391553 563101792 /nfs/dbraw/zinc/10/17/92/563101792.db2.gz MHLMVIIDOZELAA-OBGWFSINSA-N 0 2 457.538 4.049 1 0 JIAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000015937147 563012339 /nfs/dbraw/zinc/01/23/39/563012339.db2.gz PYTKMKPPMJJQCI-UHFFFAOYSA-N 0 2 455.414 4.243 3 0 JIAFLN Cc1cccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 ZINC000026990713 563038844 /nfs/dbraw/zinc/03/88/44/563038844.db2.gz YPZGEWJMKJPNDQ-SANMLTNESA-N 0 2 465.553 4.410 1 0 JIAFLN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCCOc1cc(C)[nH+]c2ccccc21 ZINC000028706730 563075690 /nfs/dbraw/zinc/07/56/90/563075690.db2.gz UCDDGCCUCLILBS-DEOSSOPVSA-N 0 2 477.517 4.112 1 0 JIAFLN Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)n1 ZINC000036161683 563123129 /nfs/dbraw/zinc/12/31/29/563123129.db2.gz CGBPIPCJBPSCOI-LLVKDONJSA-N 0 2 494.420 4.379 1 0 JIAFLN CC(C)(Oc1ccc(C[N@H+](CC(=O)NCc2ccccc2Cl)Cc2ccco2)cc1)C(=O)[O-] ZINC000049047926 563199600 /nfs/dbraw/zinc/19/96/00/563199600.db2.gz BYHKEKPNCXTVHL-UHFFFAOYSA-N 0 2 470.953 4.494 1 0 JIAFLN CC(C)(Oc1ccc(C[N@@H+](CC(=O)NCc2ccccc2Cl)Cc2ccco2)cc1)C(=O)[O-] ZINC000049047926 563199601 /nfs/dbraw/zinc/19/96/01/563199601.db2.gz BYHKEKPNCXTVHL-UHFFFAOYSA-N 0 2 470.953 4.494 1 0 JIAFLN COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1C(=O)OC ZINC000013587573 562977179 /nfs/dbraw/zinc/97/71/79/562977179.db2.gz IDUZMOQQLHTJND-UHFFFAOYSA-N 0 2 453.925 4.237 1 0 JIAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](CO[P@](=O)([O-])O)[C@H]2CCC[NH+]2[C@@H]1c1ccc2ccccc2c1 ZINC000035271543 563119719 /nfs/dbraw/zinc/11/97/19/563119719.db2.gz KYRFXCZAOWHNCK-ZGFBMJKBSA-N 0 2 480.501 4.017 1 0 JIAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](CO[P@@](=O)([O-])O)[C@H]2CCC[NH+]2[C@@H]1c1ccc2ccccc2c1 ZINC000035271543 563119721 /nfs/dbraw/zinc/11/97/21/563119721.db2.gz KYRFXCZAOWHNCK-ZGFBMJKBSA-N 0 2 480.501 4.017 1 0 JIAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])O)[C@H]2CCC[N@@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000035271543 563119722 /nfs/dbraw/zinc/11/97/22/563119722.db2.gz KYRFXCZAOWHNCK-ZGFBMJKBSA-N 0 2 480.501 4.017 1 0 JIAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])O)[C@H]2CCC[N@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000035271543 563119724 /nfs/dbraw/zinc/11/97/24/563119724.db2.gz KYRFXCZAOWHNCK-ZGFBMJKBSA-N 0 2 480.501 4.017 1 0 JIAFLN CO/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N/C=C/c1ccc(O)cc1 ZINC000045386060 563194471 /nfs/dbraw/zinc/19/44/71/563194471.db2.gz VYHWHNQQYCBOCW-OCSBKKPVSA-N 0 2 469.129 4.397 1 0 JIAFLN Cc1ccc(Oc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc3)cc2)cc1 ZINC000049070642 563201217 /nfs/dbraw/zinc/20/12/17/563201217.db2.gz YITNXPJPZVLMFC-XMMPIXPASA-N 0 2 457.463 4.186 1 0 JIAFLN Cc1ccc(Oc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)cc3)cc2)cc1 ZINC000049070642 563201218 /nfs/dbraw/zinc/20/12/18/563201218.db2.gz YITNXPJPZVLMFC-XMMPIXPASA-N 0 2 457.463 4.186 1 0 JIAFLN CC(C)Oc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000001486392 562920224 /nfs/dbraw/zinc/92/02/24/562920224.db2.gz NGFBYSBNSWFRFD-GOSISDBHSA-N 0 2 466.481 4.317 1 0 JIAFLN Cc1nc(N(CCC(C)C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c[nH+]1 ZINC000013832798 563000033 /nfs/dbraw/zinc/00/00/33/563000033.db2.gz VGGNQCASTVNNGE-UHFFFAOYSA-N 0 2 457.538 4.383 1 0 JIAFLN O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCN(c4ccc(F)cc4)CC3)c2OC(F)F)c1=O ZINC000026829464 563036137 /nfs/dbraw/zinc/03/61/37/563036137.db2.gz HKHDYYAARNAJSL-UHFFFAOYSA-N 0 2 491.441 4.241 1 0 JIAFLN CCOC(=O)c1sc(Nc2nc3ncn(CC)c3c(NCc3ccc(OC)c(OC)c3)n2)nc1C ZINC000028354915 563061365 /nfs/dbraw/zinc/06/13/65/563061365.db2.gz YZDFSMNCHWAREF-UHFFFAOYSA-N 0 2 497.581 4.161 1 0 JIAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1S)CC(C)C ZINC000001888297 562924024 /nfs/dbraw/zinc/92/40/24/562924024.db2.gz JWHOTDHEVWUYEL-RXVVDRJESA-N 0 2 463.043 4.316 1 0 JIAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C2(c4ccccc4)CCCC2)C3)cc1C ZINC000013446788 562964271 /nfs/dbraw/zinc/96/42/71/562964271.db2.gz YETUCCQOOPHFSZ-DEOSSOPVSA-N 0 2 473.573 4.098 1 0 JIAFLN O=C([O-])c1cn(C2CC2)c2c(cc(F)c(N3CC[NH+](Cc4ccccc4)CC3)c2OC(F)F)c1=O ZINC000026830620 563036290 /nfs/dbraw/zinc/03/62/90/563036290.db2.gz NQIRFNASTMCVRY-UHFFFAOYSA-N 0 2 487.478 4.097 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@H](CC(=O)[O-])c2c[nH+]c[nH]2)cc1 ZINC000028336495 563060003 /nfs/dbraw/zinc/06/00/03/563060003.db2.gz ARIXIUMAGVRJDS-HSZRJFAPSA-N 0 2 489.569 4.177 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@H](CC(=O)[O-])c2c[nH]c[nH+]2)cc1 ZINC000028336495 563060004 /nfs/dbraw/zinc/06/00/04/563060004.db2.gz ARIXIUMAGVRJDS-HSZRJFAPSA-N 0 2 489.569 4.177 1 0 JIAFLN CCOCCC1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028975590 563090143 /nfs/dbraw/zinc/09/01/43/563090143.db2.gz UTJVVBHKHKDVLB-UHFFFAOYSA-N 0 2 452.385 4.248 1 0 JIAFLN Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000045336754 563190311 /nfs/dbraw/zinc/19/03/11/563190311.db2.gz NDLWESRHDAMMJY-VWLOTQADSA-N 0 2 486.616 4.453 1 0 JIAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)CC(c1ccccc1)c1ccccc1 ZINC000013446678 562964182 /nfs/dbraw/zinc/96/41/82/562964182.db2.gz OEUMBQRMVCGPQG-MHZLTWQESA-N 0 2 465.553 4.492 1 0 JIAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C2c4ccccc4-c4ccccc42)C3)cc1C ZINC000026969203 563038298 /nfs/dbraw/zinc/03/82/98/563038298.db2.gz SMIQSXCXLQBBOJ-SANMLTNESA-N 0 2 493.563 4.399 1 0 JIAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4OC)CC3)c(C(F)(F)F)c21 ZINC000027850494 563051889 /nfs/dbraw/zinc/05/18/89/563051889.db2.gz YKBFJTXYXWHURO-UHFFFAOYSA-N 0 2 493.457 4.213 1 0 JIAFLN COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)Cl)CC2)c(F)c1 ZINC000035090695 563119124 /nfs/dbraw/zinc/11/91/24/563119124.db2.gz NIWOKCBFTVDLIB-LLVKDONJSA-N 0 2 486.849 4.076 1 0 JIAFLN COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2cc1OC ZINC000040430220 563143540 /nfs/dbraw/zinc/14/35/40/563143540.db2.gz CUXULJCOWHBFCB-UHFFFAOYSA-N 0 2 475.914 4.141 1 0 JIAFLN O=C([O-])C[C@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)[C@@H]1CNc2ccccc2C1 ZINC000003942523 562930414 /nfs/dbraw/zinc/93/04/14/562930414.db2.gz AJVBWPQQXWRZHQ-ZEQRLZLVSA-N 0 2 490.648 4.376 1 0 JIAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@@H]2C[C@@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558145 562974240 /nfs/dbraw/zinc/97/42/40/562974240.db2.gz KRSLIGYAOXNGIZ-APWZRJJASA-N 0 2 487.434 4.495 1 0 JIAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@H]2C[C@@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558146 562974255 /nfs/dbraw/zinc/97/42/55/562974255.db2.gz KRSLIGYAOXNGIZ-VQIMIIECSA-N 0 2 487.434 4.495 1 0 JIAFLN CCN(C)c1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832285 562999595 /nfs/dbraw/zinc/99/95/95/562999595.db2.gz PDXMIINMRWDBPX-UHFFFAOYSA-N 0 2 453.506 4.086 1 0 JIAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)[C@H]1CNc2ccccc2C1 ZINC000013975804 563004956 /nfs/dbraw/zinc/00/49/56/563004956.db2.gz AJVBWPQQXWRZHQ-DNQXCXABSA-N 0 2 490.648 4.376 1 0 JIAFLN CCCCc1[nH+]cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000026477285 563028113 /nfs/dbraw/zinc/02/81/13/563028113.db2.gz DCFBATSJOUZLFK-XMMPIXPASA-N 0 2 474.561 4.239 1 0 JIAFLN COc1ccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1OC ZINC000026578225 563030951 /nfs/dbraw/zinc/03/09/51/563030951.db2.gz IDNYFSKFQKRCJI-NRFANRHFSA-N 0 2 468.531 4.183 1 0 JIAFLN COc1cc(C(=O)Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2OC)cc(OC)c1OC ZINC000028365603 563061944 /nfs/dbraw/zinc/06/19/44/563061944.db2.gz YVYGQLFVZRKCPY-UHFFFAOYSA-N 0 2 478.453 4.419 1 0 JIAFLN CCN(C)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(-c2ccccc2C)c[nH+]1 ZINC000038454335 563134555 /nfs/dbraw/zinc/13/45/55/563134555.db2.gz XHZIKHVYHSVYCX-QFIPXVFZSA-N 0 2 477.565 4.076 1 0 JIAFLN O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2cc(Cl)ccc21 ZINC000040422775 563141999 /nfs/dbraw/zinc/14/19/99/563141999.db2.gz KCSPSCQLUOTEAY-UHFFFAOYSA-N 0 2 488.352 4.489 1 0 JIAFLN Cc1cc(NC(=O)[C@@](C)([NH3+])CO[P@@](=O)([O-])O)ccc1OCCc1ccc(-c2ccccc2)cc1 ZINC000049087934 563201603 /nfs/dbraw/zinc/20/16/03/563201603.db2.gz UMJJDEOZEVVCOC-VWLOTQADSA-N 0 2 484.489 4.049 1 0 JIAFLN Cc1cc(NC(=O)[C@@](C)([NH3+])CO[P@](=O)([O-])O)ccc1OCCc1ccc(-c2ccccc2)cc1 ZINC000049087934 563201604 /nfs/dbraw/zinc/20/16/04/563201604.db2.gz UMJJDEOZEVVCOC-VWLOTQADSA-N 0 2 484.489 4.049 1 0 JIAFLN O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)c3c(c21)O[C@H](CCO)CC3 ZINC000085569457 291529666 /nfs/dbraw/zinc/52/96/66/291529666.db2.gz LKNISUUTDKROAW-SFHVURJKSA-N 0 2 460.482 4.244 1 0 biogenic,in-vitro JIAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026968199 563038265 /nfs/dbraw/zinc/03/82/65/563038265.db2.gz FPIDUCRATVOLRA-RUZDIDTESA-N 0 2 487.506 4.380 1 0 JIAFLN Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1 ZINC000028708255 563075804 /nfs/dbraw/zinc/07/58/04/563075804.db2.gz BSAORORNNRENRI-UHFFFAOYSA-N 0 2 465.513 4.377 1 0 JIAFLN C[C@@H]1C[N@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)CCC(=O)[O-] ZINC000028821519 563080593 /nfs/dbraw/zinc/08/05/93/563080593.db2.gz TUQWRSJSWFVFSD-DLBZAZTESA-N 0 2 490.959 4.027 1 0 JIAFLN C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)CCC(=O)[O-] ZINC000028821519 563080595 /nfs/dbraw/zinc/08/05/95/563080595.db2.gz TUQWRSJSWFVFSD-DLBZAZTESA-N 0 2 490.959 4.027 1 0 JIAFLN CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)n1 ZINC000035998674 563121806 /nfs/dbraw/zinc/12/18/06/563121806.db2.gz QJBNNBJQOAMNPT-UHFFFAOYSA-N 0 2 465.603 4.388 1 0 JIAFLN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Br)c3)cc2)no1 ZINC000040949824 563159225 /nfs/dbraw/zinc/15/92/25/563159225.db2.gz QPECIPZOCWPNBP-UHFFFAOYSA-N 0 2 467.370 4.355 1 0 JIAFLN CCCCCc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049111897 563202357 /nfs/dbraw/zinc/20/23/57/563202357.db2.gz VYKOHCADRJRQNT-JOCHJYFZSA-N 0 2 455.919 4.471 1 0 JIAFLN CCCCCc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049111897 563202358 /nfs/dbraw/zinc/20/23/58/563202358.db2.gz VYKOHCADRJRQNT-JOCHJYFZSA-N 0 2 455.919 4.471 1 0 JIAFLN O=C([O-])C[C@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1cccc(F)c1 ZINC000003948006 562930495 /nfs/dbraw/zinc/93/04/95/562930495.db2.gz PSWDFAPCKFYFPG-NRFANRHFSA-N 0 2 453.558 4.399 1 0 JIAFLN COc1ccc(C)cc1Cn1c[nH+]c2c1C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000013446898 562964352 /nfs/dbraw/zinc/96/43/52/562964352.db2.gz DWNBSSHKSZBBNA-SANMLTNESA-N 0 2 495.579 4.418 1 0 JIAFLN O=C([O-])C[C@@H](C1CCN(C(=O)CCCc2ccc3c([nH+]2)NCCC3)CC1)[C@@H]1CNc2ccccc2C1 ZINC000014021160 563005479 /nfs/dbraw/zinc/00/54/79/563005479.db2.gz ARMLWLUUIPHVKZ-ZCYQVOJMSA-N 0 2 490.648 4.376 1 0 JIAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)CC(c1ccccc1)c1ccccc1 ZINC000026972417 563038377 /nfs/dbraw/zinc/03/83/77/563038377.db2.gz OEUMBQRMVCGPQG-HHHXNRCGSA-N 0 2 465.553 4.492 1 0 JIAFLN CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-n2oc(=O)[nH]c2=O)cc1 ZINC000027556748 563046374 /nfs/dbraw/zinc/04/63/74/563046374.db2.gz VXGGAJICYRERNJ-UHFFFAOYSA-N 0 2 460.534 4.442 1 0 JIAFLN O=C([O-])C[C@H](CC1CCN(C(=O)CCCc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028385644 563063177 /nfs/dbraw/zinc/06/31/77/563063177.db2.gz RPMQJDIFUVQKPJ-QFIPXVFZSA-N 0 2 493.604 4.378 1 0 JIAFLN Cc1ccccc1S(=O)(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 ZINC000040849166 563149775 /nfs/dbraw/zinc/14/97/75/563149775.db2.gz CAEFNUICJHJZML-UHFFFAOYSA-N 0 2 491.504 4.225 1 0 JIAFLN Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3cccc[nH+]3)cc2)C(=O)[O-])c(C)c1 ZINC000045384878 563194295 /nfs/dbraw/zinc/19/42/95/563194295.db2.gz LKEWELOHCDVPMS-QHCPKHFHSA-N 0 2 461.562 4.314 1 0 JIAFLN CC(C)(Oc1ccc(C[N@H+](CC(=O)Nc2ccc(F)cc2F)Cc2ccco2)cc1)C(=O)[O-] ZINC000049045684 563199353 /nfs/dbraw/zinc/19/93/53/563199353.db2.gz GIMRQISDOWWZIZ-UHFFFAOYSA-N 0 2 458.461 4.441 1 0 JIAFLN CC(C)(Oc1ccc(C[N@@H+](CC(=O)Nc2ccc(F)cc2F)Cc2ccco2)cc1)C(=O)[O-] ZINC000049045684 563199354 /nfs/dbraw/zinc/19/93/54/563199354.db2.gz GIMRQISDOWWZIZ-UHFFFAOYSA-N 0 2 458.461 4.441 1 0 JIAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)CO[P@@](=O)([O-])O ZINC000049066713 563200710 /nfs/dbraw/zinc/20/07/10/563200710.db2.gz GBCJASGKMQEDNP-DEOSSOPVSA-N 0 2 491.908 4.318 1 0 JIAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)CO[P@](=O)([O-])O ZINC000049066713 563200711 /nfs/dbraw/zinc/20/07/11/563200711.db2.gz GBCJASGKMQEDNP-DEOSSOPVSA-N 0 2 491.908 4.318 1 0 JIAFLN COc1ccc(CS(=O)(=O)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 ZINC000013677591 562983628 /nfs/dbraw/zinc/98/36/28/562983628.db2.gz OZQXOGKLEVHUAV-UHFFFAOYSA-N 0 2 453.347 4.371 1 0 JIAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccc(F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446835 562964301 /nfs/dbraw/zinc/96/43/01/562964301.db2.gz QSMPIMHGAUUGDP-VWLOTQADSA-N 0 2 469.516 4.241 1 0 JIAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C ZINC000026150214 563022475 /nfs/dbraw/zinc/02/24/75/563022475.db2.gz QEKGGRXXFXFZAV-SANMLTNESA-N 0 2 495.579 4.418 1 0 JIAFLN O=C([O-])C[C@@H](c1c[nH+]c[nH]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028130224 563057247 /nfs/dbraw/zinc/05/72/47/563057247.db2.gz OEZOBCNXXBNPAD-AWEZNQCLSA-N 0 2 492.381 4.367 1 0 JIAFLN O=C([O-])C[C@@H](c1c[nH]c[nH+]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028130224 563057248 /nfs/dbraw/zinc/05/72/48/563057248.db2.gz OEZOBCNXXBNPAD-AWEZNQCLSA-N 0 2 492.381 4.367 1 0 JIAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000040897971 563154246 /nfs/dbraw/zinc/15/42/46/563154246.db2.gz TXFZSDIRXYGOOU-VWLOTQADSA-N 0 2 484.489 4.130 1 0 JIAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000040897971 563154248 /nfs/dbraw/zinc/15/42/48/563154248.db2.gz TXFZSDIRXYGOOU-VWLOTQADSA-N 0 2 484.489 4.130 1 0 JIAFLN O=C(c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1)n1[nH]c(=O)c2ccc(Cl)cc21 ZINC000045497148 563196043 /nfs/dbraw/zinc/19/60/43/563196043.db2.gz XMUCZAITKVMDFD-UHFFFAOYSA-N 0 2 488.352 4.489 1 0 JIAFLN CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(C[C@@H]2SC(=O)NC2=O)ccc1OC ZINC000001486498 562920276 /nfs/dbraw/zinc/92/02/76/562920276.db2.gz VPKVBEKMKTYTGK-SFHVURJKSA-N 0 2 466.481 4.270 1 0 JIAFLN COC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000028822400 563081141 /nfs/dbraw/zinc/08/11/41/563081141.db2.gz OPRCRZMOKSGFEB-LLVKDONJSA-N 0 2 486.849 4.321 1 0 JIAFLN COC(=O)c1cc(Cl)ccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000028822398 563081173 /nfs/dbraw/zinc/08/11/73/563081173.db2.gz JOOPGWJCCMFRGZ-LLVKDONJSA-N 0 2 486.849 4.321 1 0 JIAFLN O=C([O-])C[C@@H](c1cccnc1)N1CCc2cc(Oc3cccc4c3[nH+]c3n4CCCN3)ccc2C1=O ZINC000040900169 563154627 /nfs/dbraw/zinc/15/46/27/563154627.db2.gz IZJKOCVIGXNCTL-QFIPXVFZSA-N 0 2 483.528 4.254 1 0 JIAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)CO[P@@](=O)([O-])O ZINC000049070645 563201187 /nfs/dbraw/zinc/20/11/87/563201187.db2.gz ARGUPDFFGZRWBD-QHCPKHFHSA-N 0 2 477.494 4.376 1 0 JIAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)CO[P@](=O)([O-])O ZINC000049070645 563201188 /nfs/dbraw/zinc/20/11/88/563201188.db2.gz ARGUPDFFGZRWBD-QHCPKHFHSA-N 0 2 477.494 4.376 1 0 JIAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@@H]2C[C@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558147 562974204 /nfs/dbraw/zinc/97/42/04/562974204.db2.gz KRSLIGYAOXNGIZ-LPHOPBHVSA-N 0 2 487.434 4.495 1 0 JIAFLN COc1ccc(CCC[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000013912125 563004544 /nfs/dbraw/zinc/00/45/44/563004544.db2.gz DIVAEKHDCUWWIG-GOSISDBHSA-N 0 2 466.481 4.318 1 0 JIAFLN O=C([O-])C[C@@H](CCC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028389887 563063455 /nfs/dbraw/zinc/06/34/55/563063455.db2.gz QVSRFJMJPVOZSA-JOCHJYFZSA-N 0 2 493.604 4.378 1 0 JIAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(OCCO)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O ZINC000085569396 291520994 /nfs/dbraw/zinc/52/09/94/291520994.db2.gz ODTNNQWQLHIUTJ-UHFFFAOYSA-N 0 2 492.524 4.443 1 0 biogenic,in-vitro JIAFLN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH]cc(C(=O)C(=O)N(C)C)c2c1 ZINC000013611783 562979521 /nfs/dbraw/zinc/97/95/21/562979521.db2.gz OPBCKFXRSPVNPI-UHFFFAOYSA-N 0 2 475.979 4.416 1 0 JIAFLN O=C(O)c1cn(Cc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2)c2c(F)cccc2c1=O ZINC000045387551 563194712 /nfs/dbraw/zinc/19/47/12/563194712.db2.gz LGYLGPUCETXRAS-UHFFFAOYSA-N 0 2 456.473 4.446 1 0 JIAFLN Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)[O-])cc(Oc4cc(C(N)=[NH2+])ccc4O)n3)c2)n1 ZINC000013474070 562966596 /nfs/dbraw/zinc/96/65/96/562966596.db2.gz AWLKYQIQLOMSCA-UHFFFAOYSA-N 0 2 459.462 4.063 1 0 JIAFLN COc1c(O)c(C)c2c(c1OC)O[C@@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)CC2 ZINC000027430216 563044172 /nfs/dbraw/zinc/04/41/72/563044172.db2.gz GYQXZPFPKJFLAI-IQGLISFBSA-N 0 2 487.574 4.165 1 0 JIAFLN O=C([O-])C[C@H](CCC1CCN(C(=O)CCCNc2cccc[nH+]2)CC1)c1ccc2c(c1)OCO2 ZINC000028386600 563063350 /nfs/dbraw/zinc/06/33/50/563063350.db2.gz SNBAIHVFRNLVLR-NRFANRHFSA-N 0 2 467.566 4.280 1 0 JIAFLN CCCCc1[nH+]c2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390509 563101720 /nfs/dbraw/zinc/10/17/20/563101720.db2.gz RULSCFPHIGQRQC-KNTRCKAVSA-N 0 2 471.565 4.439 1 0 JIAFLN O=C(NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1)Nc1c(Cl)cccc1Cl ZINC000043195433 563168316 /nfs/dbraw/zinc/16/83/16/563168316.db2.gz AEZFKDJHFYYLFS-UHFFFAOYSA-N 0 2 455.305 4.251 1 0 JIAFLN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N(Cc2[nH+]ccn2C)Cc2ccccc2)cc1 ZINC000001912289 562924201 /nfs/dbraw/zinc/92/42/01/562924201.db2.gz XHPWQMCZEGXZNX-UHFFFAOYSA-N 0 2 474.586 4.372 1 0 JIAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1 ZINC000013558128 562974191 /nfs/dbraw/zinc/97/41/91/562974191.db2.gz STGSLYKJJTXUOY-NTEUORMPSA-N 0 2 473.407 4.486 1 0 JIAFLN Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(OCc3ccccc3)nc21 ZINC000026830853 563036286 /nfs/dbraw/zinc/03/62/86/563036286.db2.gz WTFQZRMVXHJCSA-HXUWFJFHSA-N 0 2 474.542 4.020 1 0 JIAFLN CCOC(=O)Oc1cc2ccc(S[C@@H]3SC(=O)NC3=O)cc2cc1OC(=O)OCC ZINC000029215460 563098700 /nfs/dbraw/zinc/09/87/00/563098700.db2.gz URRVEKHLDWHCKF-MRXNPFEDSA-N 0 2 451.478 4.312 1 0 JIAFLN O=C(c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1)n1[nH]c(=O)c2cc(Cl)ccc21 ZINC000045496252 563195706 /nfs/dbraw/zinc/19/57/06/563195706.db2.gz OIZZPZRRDZQJPQ-UHFFFAOYSA-N 0 2 488.352 4.489 1 0 JIAFLN CC[NH+](CC)CCCNc1cccc(F)c1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964566 563008767 /nfs/dbraw/zinc/00/87/67/563008767.db2.gz USNQCLRFZWXCKB-UHFFFAOYSA-N 0 2 477.602 4.347 1 0 JIAFLN CN(CCOc1ccc(/C=C(\CC(=O)N2C[C@@H]3CCCC[C@@H]3C2)C(=O)[O-])cc1)c1cccc[nH+]1 ZINC000026497918 563028807 /nfs/dbraw/zinc/02/88/07/563028807.db2.gz HEOBOIXUUQSKRY-DREZUNHVSA-N 0 2 463.578 4.104 1 0 JIAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4OC)CC3)c(C(F)F)c21 ZINC000027763601 563051551 /nfs/dbraw/zinc/05/15/51/563051551.db2.gz PMEMZSKDEHLORU-UHFFFAOYSA-N 0 2 475.467 4.132 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@H](CC(=O)[O-])c2c[nH+]c[nH]2)cc1 ZINC000028130212 563057205 /nfs/dbraw/zinc/05/72/05/563057205.db2.gz YONGEMOVPAWZET-JOCHJYFZSA-N 0 2 463.600 4.376 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@H](CC(=O)[O-])c2c[nH]c[nH+]2)cc1 ZINC000028130212 563057206 /nfs/dbraw/zinc/05/72/06/563057206.db2.gz YONGEMOVPAWZET-JOCHJYFZSA-N 0 2 463.600 4.376 1 0 JIAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1 ZINC000013446832 562964349 /nfs/dbraw/zinc/96/43/49/562964349.db2.gz AVNPQIJSWMBPPU-SANMLTNESA-N 0 2 481.552 4.110 1 0 JIAFLN COC(=O)c1ccc2c(c1)/C(=C/c1cc(Br)c(O)c(Br)c1)C(=O)N2 ZINC000026382133 563026775 /nfs/dbraw/zinc/02/67/75/563026775.db2.gz XGIIRMLBZISRPR-WCIBSUBMSA-N 0 2 453.086 4.197 1 0 JIAFLN O=C([O-])C[C@@H](CCC1CCN(C(=O)CCCNc2cccc[nH+]2)CC1)c1ccc2c(c1)OCO2 ZINC000028386594 563063315 /nfs/dbraw/zinc/06/33/15/563063315.db2.gz SNBAIHVFRNLVLR-OAQYLSRUSA-N 0 2 467.566 4.280 1 0 JIAFLN Oc1c(I)cc(-c2nc3ccccc3o2)cc1I ZINC000028964797 563089326 /nfs/dbraw/zinc/08/93/26/563089326.db2.gz XKQFYCAMYDNOKT-UHFFFAOYSA-N 0 2 463.012 4.410 1 0 JIAFLN CC[C@H](O)COc1cc(O)cc2oc(-c3ccc(O)c(Cc4cccc(O)c4)c3)c(O)c(=O)c12 ZINC000085569420 560069971 /nfs/dbraw/zinc/06/99/71/560069971.db2.gz IPFXGLZTGNPXCP-KRWDZBQOSA-N 0 2 464.470 4.023 1 0 biogenic,in-vitro JIAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013446714 562964191 /nfs/dbraw/zinc/96/41/91/562964191.db2.gz FPIDUCRATVOLRA-VWLOTQADSA-N 0 2 487.506 4.380 1 0 JIAFLN O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013821962 562997812 /nfs/dbraw/zinc/99/78/12/562997812.db2.gz SEIYTUXVBUEZJL-UHFFFAOYSA-N 0 2 490.479 4.353 1 0 JIAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1c(S)cccc1Cl)CC(C)C ZINC000013888810 563004302 /nfs/dbraw/zinc/00/43/02/563004302.db2.gz VQNSIQSDFNYRMN-UTKZUKDTSA-N 0 2 463.043 4.316 1 0 JIAFLN COc1c(O)c(C)c2c(c1OC)O[C@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)CC2 ZINC000027430211 563044129 /nfs/dbraw/zinc/04/41/29/563044129.db2.gz GYQXZPFPKJFLAI-CJAUYULYSA-N 0 2 487.574 4.165 1 0 JIAFLN O=C([O-])C[C@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCO4)ccc21 ZINC000028476658 563065992 /nfs/dbraw/zinc/06/59/92/563065992.db2.gz AWEQCKFELAAHJT-JOCHJYFZSA-N 0 2 487.512 4.255 1 0 JIAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)CO[P@@](=O)([O-])O ZINC000049070644 563201190 /nfs/dbraw/zinc/20/11/90/563201190.db2.gz ARGUPDFFGZRWBD-HSZRJFAPSA-N 0 2 477.494 4.376 1 0 JIAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)CO[P@](=O)([O-])O ZINC000049070644 563201191 /nfs/dbraw/zinc/20/11/91/563201191.db2.gz ARGUPDFFGZRWBD-HSZRJFAPSA-N 0 2 477.494 4.376 1 0 JIAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(CCCn2oc(=O)[nH]c2=O)c1 ZINC000013558131 562974159 /nfs/dbraw/zinc/97/41/59/562974159.db2.gz HGDRIAOJVIQMQT-UHFFFAOYSA-N 0 2 475.423 4.324 1 0 JIAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2oc(Cn3oc(=O)[nH]c3=O)cc2c1 ZINC000013558160 562974264 /nfs/dbraw/zinc/97/42/64/562974264.db2.gz MVDFOBSFMJVWFB-UHFFFAOYSA-N 0 2 487.390 4.485 1 0 JIAFLN COc1ccc(CCC[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000004383673 562933231 /nfs/dbraw/zinc/93/32/31/562933231.db2.gz DIVAEKHDCUWWIG-SFHVURJKSA-N 0 2 466.481 4.318 1 0 JIAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/Cn2oc(=O)[nH]c2=O)c1 ZINC000013558130 562974166 /nfs/dbraw/zinc/97/41/66/562974166.db2.gz NSNXEAAXFVIWJN-HWKANZROSA-N 0 2 473.407 4.404 1 0 JIAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCO ZINC000026375471 563025987 /nfs/dbraw/zinc/02/59/87/563025987.db2.gz QCPAJDRNULDARS-UHFFFAOYSA-N 0 2 487.578 4.055 1 0 JIAFLN CCCCc1[nH+]c(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001534600 562920571 /nfs/dbraw/zinc/92/05/71/562920571.db2.gz OJGPFOAJTXHDGB-UHFFFAOYSA-N 0 2 460.538 4.047 1 0 JIAFLN COCCOc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1 ZINC000013864285 563003846 /nfs/dbraw/zinc/00/38/46/563003846.db2.gz QBDMBJQWKVYOAA-UHFFFAOYSA-N 0 2 487.578 4.401 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@@H](CC(=O)[O-])c2c[nH+]c[nH]2)cc1 ZINC000028130206 563057242 /nfs/dbraw/zinc/05/72/42/563057242.db2.gz YONGEMOVPAWZET-QFIPXVFZSA-N 0 2 463.600 4.376 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@@H](CC(=O)[O-])c2c[nH]c[nH+]2)cc1 ZINC000028130206 563057243 /nfs/dbraw/zinc/05/72/43/563057243.db2.gz YONGEMOVPAWZET-QFIPXVFZSA-N 0 2 463.600 4.376 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@@H](CC(=O)[O-])c2c[nH+]c[nH]2)cc1 ZINC000028336486 563060019 /nfs/dbraw/zinc/06/00/19/563060019.db2.gz ARIXIUMAGVRJDS-QHCPKHFHSA-N 0 2 489.569 4.177 1 0 JIAFLN CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@@H](CC(=O)[O-])c2c[nH]c[nH+]2)cc1 ZINC000028336486 563060020 /nfs/dbraw/zinc/06/00/20/563060020.db2.gz ARIXIUMAGVRJDS-QHCPKHFHSA-N 0 2 489.569 4.177 1 0 JIAFLN COC(=O)c1ccc(CN(C(=O)C(C)C)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC000034312838 563113147 /nfs/dbraw/zinc/11/31/47/563113147.db2.gz ORNWYWCOZNEXMP-UHFFFAOYSA-N 0 2 484.418 4.431 1 0 JIAFLN O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]1 ZINC000038515460 563134949 /nfs/dbraw/zinc/13/49/49/563134949.db2.gz YHILWILQPUHORD-UHFFFAOYSA-N 0 2 474.275 4.455 1 0 JIAFLN O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCN(c4ccccc4)CC3)c2OC(F)F)c1=O ZINC000000834166 562919102 /nfs/dbraw/zinc/91/91/02/562919102.db2.gz WCYUNZNLIRCHCA-UHFFFAOYSA-N 0 2 473.451 4.102 1 0 JIAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446675 562964242 /nfs/dbraw/zinc/96/42/42/562964242.db2.gz ZWBCMWXJAMFLQL-RUZDIDTESA-N 0 2 451.526 4.101 1 0 JIAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)[C@@H]1CNc2ccccc2C1 ZINC000013975803 563004960 /nfs/dbraw/zinc/00/49/60/563004960.db2.gz AJVBWPQQXWRZHQ-RPWUZVMVSA-N 0 2 490.648 4.376 1 0 JIAFLN O=C(NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000027323592 563042857 /nfs/dbraw/zinc/04/28/57/563042857.db2.gz SQSMJNXAZDDOCE-MRXNPFEDSA-N 0 2 454.335 4.088 1 0 JIAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2c(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O ZINC000028824530 563081993 /nfs/dbraw/zinc/08/19/93/563081993.db2.gz IAHHWNNLAOTDIZ-UHFFFAOYSA-N 0 2 496.567 4.354 1 0 JIAFLN CCOC(=O)Oc1cc2ccc(S[C@H]3SC(=O)NC3=O)cc2cc1OC(=O)OCC ZINC000029215465 563098670 /nfs/dbraw/zinc/09/86/70/563098670.db2.gz URRVEKHLDWHCKF-INIZCTEOSA-N 0 2 451.478 4.312 1 0 JIAFLN Cc1ccc(Oc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc3)cc2)cc1 ZINC000049070643 563201193 /nfs/dbraw/zinc/20/11/93/563201193.db2.gz YITNXPJPZVLMFC-DEOSSOPVSA-N 0 2 457.463 4.186 1 0 JIAFLN Cc1ccc(Oc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)cc3)cc2)cc1 ZINC000049070643 563201194 /nfs/dbraw/zinc/20/11/94/563201194.db2.gz YITNXPJPZVLMFC-DEOSSOPVSA-N 0 2 457.463 4.186 1 0 JIAFLN O=C([O-])[C@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)N1Cc2ccccc2C1=O ZINC000052569897 563204800 /nfs/dbraw/zinc/20/48/00/563204800.db2.gz HDKDWYIXDNVCLK-VWLOTQADSA-N 0 2 470.573 4.062 1 0 JIAFLN CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(C[C@H]2SC(=O)NC2=O)ccc1OC ZINC000003951185 562930709 /nfs/dbraw/zinc/93/07/09/562930709.db2.gz VPKVBEKMKTYTGK-GOSISDBHSA-N 0 2 466.481 4.270 1 0 JIAFLN CC(C)CCNC(=O)c1cc(C(=O)c2cc(Br)ccc2O)cn(CCC(C)C)c1=O ZINC000013144665 562961721 /nfs/dbraw/zinc/96/17/21/562961721.db2.gz NSZWRUHRDITUMF-UHFFFAOYSA-N 0 2 477.399 4.369 3 0 JIAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C2(c4ccccc4)CCCCC2)C3)cc1C ZINC000013446786 562964255 /nfs/dbraw/zinc/96/42/55/562964255.db2.gz POSHVRGFMXEEGO-VWLOTQADSA-N 0 2 487.600 4.488 1 0 JIAFLN Cc1cc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1O ZINC000013446895 562964305 /nfs/dbraw/zinc/96/43/05/562964305.db2.gz VFRCHHJVKQUREE-VWLOTQADSA-N 0 2 481.552 4.115 1 0 JIAFLN O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CCCc1ccccc1F)[NH2+]C[P@](=O)([O-])O ZINC000029323150 563100312 /nfs/dbraw/zinc/10/03/12/563100312.db2.gz YFMGMBLHISTYOK-VWLOTQADSA-N 0 2 484.508 4.268 1 0 JIAFLN O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CCCc1ccccc1F)[NH2+]C[P@@](=O)([O-])O ZINC000029323150 563100313 /nfs/dbraw/zinc/10/03/13/563100313.db2.gz YFMGMBLHISTYOK-VWLOTQADSA-N 0 2 484.508 4.268 1 0 JIAFLN COC(=O)c1ccc2c(c1)/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N2 ZINC000038357934 563133964 /nfs/dbraw/zinc/13/39/64/563133964.db2.gz XGIIRMLBZISRPR-NYYWCZLTSA-N 0 2 453.086 4.197 1 0 JIAFLN O=C([O-])C[C@H](c1cccnc1)N1CCc2cc(Oc3cccc4c3[nH+]c3n4CCCN3)ccc2C1=O ZINC000040900172 563154638 /nfs/dbraw/zinc/15/46/38/563154638.db2.gz IZJKOCVIGXNCTL-JOCHJYFZSA-N 0 2 483.528 4.254 1 0 JIAFLN CC(C)Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000003929316 562930069 /nfs/dbraw/zinc/93/00/69/562930069.db2.gz NGFBYSBNSWFRFD-SFHVURJKSA-N 0 2 466.481 4.317 1 0 JIAFLN CCCCS(=O)(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000006467614 562937290 /nfs/dbraw/zinc/93/72/90/562937290.db2.gz NCVDBSQABWZGGA-UHFFFAOYSA-N 0 2 495.692 4.267 1 0 JIAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1S)CC(C)C ZINC000013888808 563004341 /nfs/dbraw/zinc/00/43/41/563004341.db2.gz JWHOTDHEVWUYEL-NQIIRXRSSA-N 0 2 463.043 4.316 1 0 JIAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(-c2ccccc2C)c[nH+]1 ZINC000034313343 563113136 /nfs/dbraw/zinc/11/31/36/563113136.db2.gz PINULNVBCYPIJX-QHCPKHFHSA-N 0 2 491.592 4.466 1 0 JIAFLN CCO[C@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/[C@H](O)C3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23 ZINC000042878082 563163127 /nfs/dbraw/zinc/16/31/27/563163127.db2.gz JEAJJMDKROSZQC-DZLZAWISSA-N 0 2 462.627 4.291 1 0 JIAFLN CCO[C@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/[C@H](O)[C@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23 ZINC000042878082 563163128 /nfs/dbraw/zinc/16/31/28/563163128.db2.gz JEAJJMDKROSZQC-DZLZAWISSA-N 0 2 462.627 4.291 1 0 JIAFLN