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@H]2C[C@@]3(C)O[C@H]3C[C@]3(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)ccc1[O-] ZINC000095912657 560056996 /nfs/dbraw/zinc/05/69/96/560056996.db2.gz QECPVEDYFWYCOV-QOIYBNBISA-N -1 3 462.539 3.223 1 30 biogenic,in-vitro JGEFHM O=C(N[O-])[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2ccncc2)cc1 ZINC000005493947 562934040 /nfs/dbraw/zinc/93/40/40/562934040.db2.gz FFXPIMSNULYFOV-NRFANRHFSA-N -1 3 452.532 3.231 1 30 JGEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450273 562957251 /nfs/dbraw/zinc/95/72/51/562957251.db2.gz IWTGCCHOUSDKHV-MRVPVSSYSA-N -1 3 476.317 3.138 1 30 JGEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000013521025 562970808 /nfs/dbraw/zinc/97/08/08/562970808.db2.gz QZAKHVZDCIZWMH-UHFFFAOYSA-N -1 3 464.559 3.319 1 30 JGEFHM CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[O-])cc2)cc1 ZINC000013797719 562993440 /nfs/dbraw/zinc/99/34/40/562993440.db2.gz JXSWSZIEDSTKDW-HSZRJFAPSA-N -1 3 467.547 3.166 1 30 JGEFHM Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)N[O-])N4CCCC4)C3=O)cc2)c2ccccc2n1 ZINC000026161512 563022780 /nfs/dbraw/zinc/02/27/80/563022780.db2.gz FDOUDYUDNHWREP-NOZRDPDXSA-N -1 3 474.561 3.445 1 30 JGEFHM CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)N[O-] ZINC000026274302 563025137 /nfs/dbraw/zinc/02/51/37/563025137.db2.gz KBKLJNDMGFUZAX-JZWVFAODSA-N -1 3 482.556 3.372 1 30 JGEFHM O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)N[O-] ZINC000026667848 563033119 /nfs/dbraw/zinc/03/31/19/563033119.db2.gz LZMSAPMVLRVDSA-RPBOFIJWSA-N -1 3 473.573 3.175 1 30 JGEFHM Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)C(=O)N[O-])cc1 ZINC000027083285 563039118 /nfs/dbraw/zinc/03/91/18/563039118.db2.gz NEDBMCYJGQZOFM-UIOOFZCWSA-N -1 3 487.600 3.136 1 30 JGEFHM COc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000027521260 563044940 /nfs/dbraw/zinc/04/49/40/563044940.db2.gz KMLOBHZAEFITDB-OALUTQOASA-N -1 3 450.582 3.217 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCCCN3)cc2)c2ccccc2n1 ZINC000028376204 563062685 /nfs/dbraw/zinc/06/26/85/563062685.db2.gz MBVFAXQWLSRZPW-RUZDIDTESA-N -1 3 483.590 3.304 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@H](C(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000028376137 563062742 /nfs/dbraw/zinc/06/27/42/563062742.db2.gz HTTGXWWZNURROV-VWNXMTODSA-N -1 3 483.590 3.112 1 30 JGEFHM CN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCC3)c2)CC1 ZINC000038212508 563133267 /nfs/dbraw/zinc/13/32/67/563133267.db2.gz JJZWAMOLUCACLS-UHFFFAOYSA-N -1 3 490.608 3.121 1 30 JGEFHM CN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCC3)c2)CC1 ZINC000038212508 563133268 /nfs/dbraw/zinc/13/32/68/563133268.db2.gz JJZWAMOLUCACLS-UHFFFAOYSA-N -1 3 490.608 3.121 1 30 JGEFHM CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000040933152 563156735 /nfs/dbraw/zinc/15/67/35/563156735.db2.gz VYSLKNQTKPNQQG-LJQANCHMSA-N -1 3 480.336 3.169 1 30 JGEFHM Cn1cc(/C=C2\Oc3cccc([O-])c3C2=O)c2c1nccc2-c1ccc(C(=O)NCCO)cc1 ZINC000049072078 563201469 /nfs/dbraw/zinc/20/14/69/563201469.db2.gz YDELNSXADYPQGS-BKUYFWCQSA-N -1 3 455.470 3.284 1 30 JGEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000013440858 562963136 /nfs/dbraw/zinc/96/31/36/562963136.db2.gz JMYWIJJJBHVCLN-OAQYLSRUSA-N -1 3 490.603 3.381 1 30 JGEFHM C=CCOc1ccc2ccc(CN([C@H](C)C(=O)N[O-])S(=O)(=O)c3ccc(OC)cc3)cc2c1 ZINC000013440821 562963147 /nfs/dbraw/zinc/96/31/47/562963147.db2.gz HFSQWNYPWKHICG-QGZVFWFLSA-N -1 3 470.547 3.498 1 30 JGEFHM CCC[C@H](C(=O)N[O-])[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490353 562969244 /nfs/dbraw/zinc/96/92/44/562969244.db2.gz JTEKRZIXTMGGJR-GJZUVCINSA-N -1 3 462.550 3.478 1 30 JGEFHM Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N[O-])C3=O)cc2)cc(C)n1 ZINC000013490358 562969257 /nfs/dbraw/zinc/96/92/57/562969257.db2.gz FGGOECPJNJCERE-RTWAWAEBSA-N -1 3 484.553 3.029 1 30 JGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)N[O-])C(C)(C)C ZINC000013802338 562994412 /nfs/dbraw/zinc/99/44/12/562994412.db2.gz LWBGYDKYPZYFIZ-XOKHGSTOSA-N -1 3 476.014 3.384 1 30 JGEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000013840091 563001660 /nfs/dbraw/zinc/00/16/60/563001660.db2.gz QSXVWVCSTDTYKV-AWEZNQCLSA-N -1 3 494.526 3.027 1 30 JGEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000013863164 563003231 /nfs/dbraw/zinc/00/32/31/563003231.db2.gz QYKJDMZITSXPEO-AWEZNQCLSA-N -1 3 494.526 3.027 1 30 JGEFHM COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H](CSCCc3ccccc3)[C@@H]2C(=O)N[O-])cc1 ZINC000013864009 563003684 /nfs/dbraw/zinc/00/36/84/563003684.db2.gz WYWVSRVZNIIISU-LEWJYISDSA-N -1 3 478.636 3.192 1 30 JGEFHM C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2c(c1)OCO2)C(=O)N[O-] ZINC000026658736 563032607 /nfs/dbraw/zinc/03/26/07/563032607.db2.gz DSBXKNRWNDALKK-XMMPIXPASA-N -1 3 484.530 3.035 1 30 JGEFHM O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[O-])cc1)OCc1ccccc1 ZINC000027520569 563044864 /nfs/dbraw/zinc/04/48/64/563044864.db2.gz IKSAVMPIZWWMKE-QFIPXVFZSA-N -1 3 481.530 3.056 1 30 JGEFHM CSc1nc2ccccc2n1Cc1ccc([C@]2(N)CCN([C@H](CC(C)C)C(=O)N[O-])C2=O)cc1 ZINC000029038006 563090603 /nfs/dbraw/zinc/09/06/03/563090603.db2.gz CFGDWDJLEQTCJQ-PXDATVDWSA-N -1 3 481.622 3.113 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@H](C(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000036351973 563127204 /nfs/dbraw/zinc/12/72/04/563127204.db2.gz HTTGXWWZNURROV-ISKFKSNPSA-N -1 3 483.590 3.112 1 30 JGEFHM CC#CCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000040943497 563159154 /nfs/dbraw/zinc/15/91/54/563159154.db2.gz QCRHPVVZVMWEGQ-UHFFFAOYSA-N -1 3 462.955 3.060 1 30 JGEFHM COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)N[O-])CCOCC4)cc3)CC2)c(C)c1 ZINC000049034857 563198596 /nfs/dbraw/zinc/19/85/96/563198596.db2.gz PYJCXRBSZSSHDD-UHFFFAOYSA-N -1 3 488.606 3.216 1 30 JGEFHM O=C(N[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000013797803 562993491 /nfs/dbraw/zinc/99/34/91/562993491.db2.gz DHXMAFQQCCOWGL-JOCHJYFZSA-N -1 3 456.495 3.026 1 30 JGEFHM O=C([N-]O)c1c(F)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 ZINC000026487363 563028424 /nfs/dbraw/zinc/02/84/24/563028424.db2.gz SMUHFCXUZGSRMF-UHFFFAOYSA-N -1 3 462.421 3.196 1 30 JGEFHM N#Cc1ccc(NC(=O)[C@@]([O-])(CS(=O)(=O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F ZINC000028014886 563055008 /nfs/dbraw/zinc/05/50/08/563055008.db2.gz HNTWIOVBKWFDFU-INIZCTEOSA-N -1 3 466.359 3.283 1 30 JGEFHM Cc1cc(C2=CCN(S(=O)(=O)CC(=O)N[O-])CC2)ccc1-c1cccc(OC(F)(F)F)c1 ZINC000028970134 563089605 /nfs/dbraw/zinc/08/96/05/563089605.db2.gz GIXYBRZLOBPOLX-UHFFFAOYSA-N -1 3 470.469 3.485 1 30 JGEFHM COc1ccc2c(c1)c(/C=C1\Oc3cc([O-])cc(O)c3C1=O)cn2CCCN1CCOCC1 ZINC000049069683 563201098 /nfs/dbraw/zinc/20/10/98/563201098.db2.gz WAHFJOKEKUPLAO-KSEXSDGBSA-N -1 3 450.491 3.400 1 30 JGEFHM COc1ccc([P@@](=O)(OCCc2ccccn2)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000028020191 563055227 /nfs/dbraw/zinc/05/52/27/563055227.db2.gz TZNUGSCRBFBAFR-PVAZPRTOSA-N -1 3 467.462 3.100 1 30 JGEFHM C=CCNC(N=N)[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1SC ZINC000028712894 563077229 /nfs/dbraw/zinc/07/72/29/563077229.db2.gz ZLTXQKTUMZBOOI-UHFFFAOYSA-N -1 3 488.422 3.251 1 30 JGEFHM COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](C(=O)N[O-])C(C)C)cc3)s2)cc1 ZINC000034801784 563115719 /nfs/dbraw/zinc/11/57/19/563115719.db2.gz PTDAGIOFVRAOTJ-IBGZPJMESA-N -1 3 461.565 3.294 1 30 JGEFHM CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)N[O-])C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000036411731 563130011 /nfs/dbraw/zinc/13/00/11/563130011.db2.gz HDTQGDOXNFVXQB-GOTSBHOMSA-N -1 3 498.649 3.064 1 30 JGEFHM Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)N[O-])cc2CN1C(=O)OC(C)(C)C ZINC000045370889 563193675 /nfs/dbraw/zinc/19/36/75/563193675.db2.gz KCVIVJOMCUHRNU-FQEVSTJZSA-N -1 3 455.511 3.180 1 30 JGEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000049942465 563204742 /nfs/dbraw/zinc/20/47/42/563204742.db2.gz PEONHTXHDRTZBX-VWLOTQADSA-N -1 3 459.546 3.487 1 30 JGEFHM O=C(N[O-])[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2ccncc2)cc1 ZINC000001494270 562920370 /nfs/dbraw/zinc/92/03/70/562920370.db2.gz FFXPIMSNULYFOV-OAQYLSRUSA-N -1 3 452.532 3.231 1 30 JGEFHM C=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000009097132 562955446 /nfs/dbraw/zinc/95/54/46/562955446.db2.gz URFCFKSHNJEAJF-UHFFFAOYSA-N -1 3 467.016 3.450 3 30 JGEFHM COc1cccc(-c2ccc(C[C@H](CC(=O)N[O-])C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 ZINC000013436324 562962408 /nfs/dbraw/zinc/96/24/08/562962408.db2.gz RDDJLUVPXZTDCT-QQSVUBKYSA-N -1 3 460.530 3.191 1 30 JGEFHM Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)N[O-])(N(C)C)C3=O)cc2)c2ccccc2n1 ZINC000013490354 562969263 /nfs/dbraw/zinc/96/92/63/562969263.db2.gz VQXXXMXDXGETFY-DWXRJYCRSA-N -1 3 462.550 3.301 1 30 JGEFHM N[C@@H](CS)C(=O)Nc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863797 563003556 /nfs/dbraw/zinc/00/35/56/563003556.db2.gz GZIUKCKLMIGIQO-FQEVSTJZSA-N -1 3 469.588 3.055 1 30 JGEFHM COc1ccc(CSC[C@H]2[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1 ZINC000013864010 563003746 /nfs/dbraw/zinc/00/37/46/563003746.db2.gz WNQMYJZKTYVQPU-LEWJYISDSA-N -1 3 494.635 3.158 1 30 JGEFHM CC(C)(F)CC[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)N[O-] ZINC000026274298 563025158 /nfs/dbraw/zinc/02/51/58/563025158.db2.gz KBKLJNDMGFUZAX-HARLFGEKSA-N -1 3 482.556 3.372 1 30 JGEFHM O=C(N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[O-])c1ccccc1)OCc1ccccc1 ZINC000026505055 563029338 /nfs/dbraw/zinc/02/93/38/563029338.db2.gz PPJZDGFAFOOGHM-DNQXCXABSA-N -1 3 486.528 3.368 1 30 JGEFHM O=C(N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[O-])c1ccccc1)OCc1ccccc1 ZINC000026505051 563029387 /nfs/dbraw/zinc/02/93/87/563029387.db2.gz PPJZDGFAFOOGHM-RPWUZVMVSA-N -1 3 486.528 3.368 1 30 JGEFHM O=C(N[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000027519004 563044695 /nfs/dbraw/zinc/04/46/95/563044695.db2.gz DHXMAFQQCCOWGL-QFIPXVFZSA-N -1 3 456.495 3.026 1 30 JGEFHM COc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000027521258 563044956 /nfs/dbraw/zinc/04/49/56/563044956.db2.gz KMLOBHZAEFITDB-MOPGFXCFSA-N -1 3 450.582 3.217 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000028355782 563061463 /nfs/dbraw/zinc/06/14/63/563061463.db2.gz VMEQJHZAHNCRQC-VWLOTQADSA-N -1 3 483.590 3.256 1 30 JGEFHM CNS(=O)(=O)c1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)N[O-])n2)cc1 ZINC000028701784 563074444 /nfs/dbraw/zinc/07/44/44/563074444.db2.gz LCTCXXVKGGCKSV-QGZVFWFLSA-N -1 3 450.561 3.374 1 30 JGEFHM COCCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)N[O-])CC3)cc2C)c1 ZINC000028970141 563089672 /nfs/dbraw/zinc/08/96/72/563089672.db2.gz JRIUEEGXFJPYTG-UHFFFAOYSA-N -1 3 490.622 3.480 1 30 JGEFHM CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1C=C[C@@H](c2ccccc2)CC1 ZINC000029038012 563090580 /nfs/dbraw/zinc/09/05/80/563090580.db2.gz PEAOAVRAGQRJEO-HKBOAZHASA-N -1 3 455.555 3.285 1 30 JGEFHM CC(C)C[C@H](C(=O)N[O-])N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 ZINC000029129803 563096795 /nfs/dbraw/zinc/09/67/95/563096795.db2.gz GYBQBQZXNAXMIH-QGZVFWFLSA-N -1 3 454.932 3.180 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@@H](C(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000034358451 563113362 /nfs/dbraw/zinc/11/33/62/563113362.db2.gz HTTGXWWZNURROV-LADGPHEKSA-N -1 3 483.590 3.112 1 30 JGEFHM O=C(/C=C/c1c[nH]c2ccccc12)N[C@@H](CCCCCC(=O)N[O-])C(=O)NCc1ccccc1 ZINC000040753337 563147739 /nfs/dbraw/zinc/14/77/39/563147739.db2.gz RGFSTHAKRWMHQO-TVXVBNPNSA-N -1 3 462.550 3.438 1 30 JGEFHM CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(F)cc1 ZINC000045372851 563193933 /nfs/dbraw/zinc/19/39/33/563193933.db2.gz OWTCPDPLVRLABE-IBGZPJMESA-N -1 3 459.474 3.010 1 30 JGEFHM O=C(C[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)N[O-] ZINC000013436336 562962441 /nfs/dbraw/zinc/96/24/41/562962441.db2.gz DLHFXODLXJAOSF-XRODADMRSA-N -1 3 475.501 3.091 1 30 JGEFHM COc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013438440 562962559 /nfs/dbraw/zinc/96/25/59/562962559.db2.gz SLHHOJZYTMNFRR-OKXSDPAFSA-N -1 3 458.373 3.415 1 30 JGEFHM COc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013438437 562962617 /nfs/dbraw/zinc/96/26/17/562962617.db2.gz SLHHOJZYTMNFRR-WTPASJBYSA-N -1 3 458.373 3.415 1 30 JGEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000013440845 562963111 /nfs/dbraw/zinc/96/31/11/562963111.db2.gz KVDUHWXHLYZRTK-OAQYLSRUSA-N -1 3 460.577 3.373 1 30 JGEFHM COc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000013520960 562970773 /nfs/dbraw/zinc/97/07/73/562970773.db2.gz NPFGSGCFKYSLPI-UHFFFAOYSA-N -1 3 473.378 3.316 1 30 JGEFHM COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@@H]2C(=O)N[O-])cc1 ZINC000013588270 562977474 /nfs/dbraw/zinc/97/74/74/562977474.db2.gz OVUDWXYTKUKYAX-HSZRJFAPSA-N -1 3 468.531 3.068 1 30 JGEFHM N#Cc1c2c(sc1[N-]C(=O)c1cc(S(=O)(=O)N3CCOCC3)c(F)cc1Cl)CCC2 ZINC000013588559 562977595 /nfs/dbraw/zinc/97/75/95/562977595.db2.gz DHVCPOCKFALNNQ-UHFFFAOYSA-N -1 3 469.947 3.174 1 30 JGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)(C)C)cc1)CC(=O)N[O-])C(C)(C)C ZINC000013741994 562987232 /nfs/dbraw/zinc/98/72/32/562987232.db2.gz DUJYANRTHPGKCR-DYESRHJHSA-N -1 3 463.619 3.322 1 30 JGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cccc(C(C)(C)C#N)c1)C(=O)N[O-])C(C)(C)C ZINC000013802340 562994357 /nfs/dbraw/zinc/99/43/57/562994357.db2.gz QDIXPUMJVOLKDW-HSALFYBXSA-N -1 3 490.670 3.393 1 30 JGEFHM O=C(CCCSC[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)NCc1ccccc1)N[O-] ZINC000026821957 563035787 /nfs/dbraw/zinc/03/57/87/563035787.db2.gz IOEBTFUMDJIWRP-QHCPKHFHSA-N -1 3 479.602 3.202 1 30 JGEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)N[O-] ZINC000026973904 563038487 /nfs/dbraw/zinc/03/84/87/563038487.db2.gz FXEYKJYOHRTUNG-VWPQPMDRSA-N -1 3 455.555 3.272 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@@H](C(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000028376144 563062718 /nfs/dbraw/zinc/06/27/18/563062718.db2.gz HTTGXWWZNURROV-UPVQGACJSA-N -1 3 483.590 3.112 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCN(C)C3)cc2)c2ccccc2n1 ZINC000028378528 563062838 /nfs/dbraw/zinc/06/28/38/563062838.db2.gz HUNBFLZYPNPINY-RUZDIDTESA-N -1 3 483.590 3.113 1 30 JGEFHM CN(C)c1ccc(NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)OCc2ccccc2)cc1 ZINC000040577166 563146573 /nfs/dbraw/zinc/14/65/73/563146573.db2.gz QXSLPBHEQSXEJR-NRFANRHFSA-N -1 3 456.543 3.442 1 30 JGEFHM CCOc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)N[O-])CCOCC3)cc2)CC1 ZINC000049047284 563199517 /nfs/dbraw/zinc/19/95/17/563199517.db2.gz DNPNWGZXJBALIP-UHFFFAOYSA-N -1 3 488.606 3.298 1 30 JGEFHM C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(OCc3ccccc3)cc(O)c2C(=O)O[C@H]1C ZINC000049088526 563201712 /nfs/dbraw/zinc/20/17/12/563201712.db2.gz RDRIEBHWSHJWBL-SORXNQRVSA-N -1 3 452.503 3.417 1 30 JGEFHM C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(OCc3ccccc3)cc(O)c2C(=O)O[C@H]1C ZINC000049088526 563201713 /nfs/dbraw/zinc/20/17/13/563201713.db2.gz RDRIEBHWSHJWBL-SORXNQRVSA-N -1 3 452.503 3.417 1 30 JGEFHM CC(C)C[C@@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450207 562957149 /nfs/dbraw/zinc/95/71/49/562957149.db2.gz RAPHEYPJGISJNU-LBPRGKRZSA-N -1 3 466.428 3.493 1 30 JGEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450212 562957226 /nfs/dbraw/zinc/95/72/26/562957226.db2.gz VDDKIBQLKXMKIW-ZETCQYMHSA-N -1 3 458.792 3.120 1 30 JGEFHM COc1ccccc1-c1ccc(C[C@H](CC(=O)N[O-])C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 ZINC000013436297 562962404 /nfs/dbraw/zinc/96/24/04/562962404.db2.gz LNOUSIQMHQJZBP-WIOYSNFSSA-N -1 3 460.530 3.191 1 30 JGEFHM O=C(N[O-])[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(Oc3ccccc3)cc2)CC1 ZINC000013587227 562977030 /nfs/dbraw/zinc/97/70/30/562977030.db2.gz BEHXLWUVCGQRNZ-JOCHJYFZSA-N -1 3 457.552 3.173 1 30 JGEFHM O=C(N[O-])[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(Oc2ccnc3ccccc32)cc1 ZINC000013587714 562977228 /nfs/dbraw/zinc/97/72/28/562977228.db2.gz SXUMCLTUZSYGJQ-FPOVZHCZSA-N -1 3 474.517 3.346 1 30 JGEFHM COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@H]2C(=O)N[O-])cc1 ZINC000013588271 562977552 /nfs/dbraw/zinc/97/75/52/562977552.db2.gz OVUDWXYTKUKYAX-QHCPKHFHSA-N -1 3 468.531 3.068 1 30 JGEFHM COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H](CSCc3ccccc3)[C@@H]2C(=O)N[O-])cc1 ZINC000013864006 563003758 /nfs/dbraw/zinc/00/37/58/563003758.db2.gz RNMJVOBQCWORLK-VQTJNVASSA-N -1 3 464.609 3.149 1 30 JGEFHM CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)N[O-])[C@@H](CCCc2ccc(C)cc2)C(=O)N1 ZINC000026184660 563023932 /nfs/dbraw/zinc/02/39/32/563023932.db2.gz YKYLOHCKSMYHPL-DSITVLBTSA-N -1 3 495.620 3.092 1 30 JGEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000026380187 563026625 /nfs/dbraw/zinc/02/66/25/563026625.db2.gz BLMSHVAQEDCGSU-CQSZACIVSA-N -1 3 494.526 3.027 1 30 JGEFHM COc1ccc(S(=O)(=O)N2CC(C)(C)[C@H](CSCc3ccccc3)[C@@H]2C(=O)N[O-])cc1 ZINC000026828791 563036041 /nfs/dbraw/zinc/03/60/41/563036041.db2.gz RNMJVOBQCWORLK-WOJBJXKFSA-N -1 3 464.609 3.149 1 30 JGEFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCc1ccccc1)C(=O)N[O-] ZINC000026997616 563038917 /nfs/dbraw/zinc/03/89/17/563038917.db2.gz PKGJPJPGFGLRRN-VJBWXMMDSA-N -1 3 485.650 3.177 1 30 JGEFHM Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)C(=O)N[O-])cc1 ZINC000027083280 563039095 /nfs/dbraw/zinc/03/90/95/563039095.db2.gz NEDBMCYJGQZOFM-FTJBHMTQSA-N -1 3 487.600 3.136 1 30 JGEFHM CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)N[O-])cc2)cc1 ZINC000027519376 563044706 /nfs/dbraw/zinc/04/47/06/563044706.db2.gz FNUQESAUEFWUCJ-QHCPKHFHSA-N -1 3 451.548 3.041 1 30 JGEFHM O=C(CCCCCC(=O)N(CC(=O)Nc1ccccc1)CC(=O)Nc1cccc2cccnc21)N[O-] ZINC000029133402 563097534 /nfs/dbraw/zinc/09/75/34/563097534.db2.gz WJVHKXOFLRSFFU-UHFFFAOYSA-N -1 3 491.548 3.097 1 30 JGEFHM CC(C)[C@H](NS(=O)(=O)c1cccc(Br)c1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000040919195 563156669 /nfs/dbraw/zinc/15/66/69/563156669.db2.gz ICGDAIPFPIFVLD-IBGZPJMESA-N -1 3 480.336 3.169 1 30 JGEFHM CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@]132 ZINC000005801305 562934858 /nfs/dbraw/zinc/93/48/58/562934858.db2.gz WSKINQKLEOPHRR-SVBPBHIXSA-N -1 3 473.481 3.488 1 30 JGEFHM CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132 ZINC000005801306 562934893 /nfs/dbraw/zinc/93/48/93/562934893.db2.gz WSKINQKLEOPHRR-KAYWLYCHSA-N -1 3 473.481 3.488 1 30 JGEFHM CC(C)[C@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450204 562957115 /nfs/dbraw/zinc/95/71/15/562957115.db2.gz XFNJKSWXHKYCFN-MRXNPFEDSA-N -1 3 452.401 3.103 1 30 JGEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450274 562957268 /nfs/dbraw/zinc/95/72/68/562957268.db2.gz IWTGCCHOUSDKHV-QMMMGPOBSA-N -1 3 476.317 3.138 1 30 JGEFHM C[C@H](C(=O)N[O-])N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O ZINC000013518195 562970601 /nfs/dbraw/zinc/97/06/01/562970601.db2.gz ZZFYPMWQKLOJIR-MRXNPFEDSA-N -1 3 453.520 3.456 1 30 JGEFHM Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@@H]2C(=O)N[O-])cc1 ZINC000013588268 562977524 /nfs/dbraw/zinc/97/75/24/562977524.db2.gz RILFWDKQYPJIOQ-HSZRJFAPSA-N -1 3 452.532 3.368 1 30 JGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc21)C(=O)N[O-])C(C)(C)C ZINC000013802339 562994373 /nfs/dbraw/zinc/99/43/73/562994373.db2.gz YAWCEEHWRJZVNM-HLAWJBBLSA-N -1 3 488.654 3.281 1 30 JGEFHM CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)N[O-] ZINC000026649590 563031909 /nfs/dbraw/zinc/03/19/09/563031909.db2.gz XKKRDGGNAWMGHM-QGZVFWFLSA-N -1 3 452.554 3.010 1 30 JGEFHM O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C1CCCCC1)N[O-] ZINC000026667073 563032988 /nfs/dbraw/zinc/03/29/88/563032988.db2.gz MRELQKSAEOSINH-GOTSBHOMSA-N -1 3 451.567 3.122 1 30 JGEFHM O=C(CCCSC[C@H](NC(=O)c1cccc2ccccc21)C(=O)NCc1ccccc1)N[O-] ZINC000026751836 563035230 /nfs/dbraw/zinc/03/52/30/563035230.db2.gz DDCNSINSKKXJEB-QFIPXVFZSA-N -1 3 465.575 3.273 1 30 JGEFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C#N)cc2)ccc1[O-] ZINC000026834825 563036484 /nfs/dbraw/zinc/03/64/84/563036484.db2.gz HFITYLFCKGJHCX-QPPBQGQZSA-N -1 3 451.548 3.242 1 30 JGEFHM CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)N[O-])cc2)cc1 ZINC000027519531 563044807 /nfs/dbraw/zinc/04/48/07/563044807.db2.gz JXSWSZIEDSTKDW-QHCPKHFHSA-N -1 3 467.547 3.166 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCCO3)cc2)c2ccccc2n1 ZINC000028355747 563061442 /nfs/dbraw/zinc/06/14/42/563061442.db2.gz LCIIHDPWZSSNGB-XMMPIXPASA-N -1 3 470.547 3.341 1 30 JGEFHM CCC[C@@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882557 563084849 /nfs/dbraw/zinc/08/48/49/563084849.db2.gz SMXHQQKWMTXJLJ-QFIPXVFZSA-N -1 3 489.575 3.181 1 30 JGEFHM CCC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882557 563084850 /nfs/dbraw/zinc/08/48/50/563084850.db2.gz SMXHQQKWMTXJLJ-QFIPXVFZSA-N -1 3 489.575 3.181 1 30 JGEFHM C=C(C)CN1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)N[O-])C1 ZINC000029130186 563096884 /nfs/dbraw/zinc/09/68/84/563096884.db2.gz JJARNQDLIPGYKD-UKILVPOCSA-N -1 3 474.561 3.234 1 30 JGEFHM CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132 ZINC000031909596 563109156 /nfs/dbraw/zinc/10/91/56/563109156.db2.gz LGOBZRKSJVAFEI-RRPNLBNLSA-N -1 3 457.482 3.475 1 30 JGEFHM CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCC(N)=O ZINC000042784702 563162730 /nfs/dbraw/zinc/16/27/30/563162730.db2.gz OTRPWBCWZHEUEL-ZPFHVPHMSA-N -1 3 487.707 3.110 1 30 JGEFHM Cc1cccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)OC(C)(C)C)c1 ZINC000045391063 563195103 /nfs/dbraw/zinc/19/51/03/563195103.db2.gz JUIKTIPLSYOKNZ-FQEVSTJZSA-N -1 3 455.511 3.180 1 30 JGEFHM N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[n-]3)c(F)c2)Cc2ccccc2F)cc1 ZINC000049034801 563198545 /nfs/dbraw/zinc/19/85/45/563198545.db2.gz AZUDKTWLENPMEO-UHFFFAOYSA-N -1 3 466.473 3.408 1 30 in-vivo JGEFHM N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[n-]n3)c(F)c2)Cc2ccccc2F)cc1 ZINC000049034801 563198547 /nfs/dbraw/zinc/19/85/47/563198547.db2.gz AZUDKTWLENPMEO-UHFFFAOYSA-N -1 3 466.473 3.408 1 30 in-vivo JGEFHM CCC[C@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)NCCCCCC(=O)N[O-])C(=O)[C@@H]1CC(C)C ZINC000003817905 562929027 /nfs/dbraw/zinc/92/90/27/562929027.db2.gz OPZCIHCPGQFVBK-VSKRKVRLSA-N -1 3 473.614 3.227 1 30 JGEFHM CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132 ZINC000005801308 562934897 /nfs/dbraw/zinc/93/48/97/562934897.db2.gz WSKINQKLEOPHRR-RRPNLBNLSA-N -1 3 473.481 3.488 1 30 JGEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000013776898 562991036 /nfs/dbraw/zinc/99/10/36/562991036.db2.gz BWPZARSJOUWFCK-XXBNENTESA-N -1 3 464.566 3.069 1 30 JGEFHM CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[O-])cc2)cc1 ZINC000013797881 562993507 /nfs/dbraw/zinc/99/35/07/562993507.db2.gz FNUQESAUEFWUCJ-HSZRJFAPSA-N -1 3 451.548 3.041 1 30 JGEFHM O=C(N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-])OCc1ccccc1 ZINC000026653974 563032263 /nfs/dbraw/zinc/03/22/63/563032263.db2.gz TTXZWLDILJPYPT-OAQYLSRUSA-N -1 3 470.503 3.053 1 30 JGEFHM C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCCc1ccccc1)C(=O)N[O-] ZINC000026653082 563032277 /nfs/dbraw/zinc/03/22/77/563032277.db2.gz IXBLAZNLURBEMT-DEOSSOPVSA-N -1 3 454.548 3.349 1 30 JGEFHM CCCCN(CC(=O)N[O-])C(=O)CN(CC1CCCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000026672866 563033408 /nfs/dbraw/zinc/03/34/08/563033408.db2.gz IZRBMZAYLCRHAM-UHFFFAOYSA-N -1 3 477.562 3.452 1 30 JGEFHM O=C(N[O-])[C@@H](CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1 ZINC000026817697 563035568 /nfs/dbraw/zinc/03/55/68/563035568.db2.gz KFTWEWMQNRZZNL-IBGZPJMESA-N -1 3 466.515 3.089 1 30 JGEFHM O=C(N[C@@H]1CCOC[C@@H]1C(=O)N[O-])c1ccc(Cc2cc(C(F)(F)F)nc3ccccc23)cc1 ZINC000028821961 563080880 /nfs/dbraw/zinc/08/08/80/563080880.db2.gz RGJDIXGJLGTWJM-AZUAARDMSA-N -1 3 473.451 3.485 1 30 JGEFHM CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132 ZINC000031909593 563109134 /nfs/dbraw/zinc/10/91/34/563109134.db2.gz LGOBZRKSJVAFEI-KAYWLYCHSA-N -1 3 457.482 3.475 1 30 JGEFHM CN(C)c1ccc(NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)/C=C/c2ccccc2)cc1 ZINC000040577150 563146588 /nfs/dbraw/zinc/14/65/88/563146588.db2.gz AFDNHHFUUNUEEI-CAVPUYEOSA-N -1 3 452.555 3.345 1 30 JGEFHM O=C(CCCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1)N[O-] ZINC000040766957 563148435 /nfs/dbraw/zinc/14/84/35/563148435.db2.gz NBTNMDCPTPQEOB-HNUKHCCRSA-N -1 3 455.599 3.460 1 30 JGEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(C2CC2)CC1 ZINC000045258021 563182886 /nfs/dbraw/zinc/18/28/86/563182886.db2.gz UFDRBHXMFJJJFE-UHFFFAOYSA-N -1 3 450.944 3.408 1 30 JGEFHM Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)OC(C)(C)C)c(C)c1 ZINC000045374113 563193994 /nfs/dbraw/zinc/19/39/94/563193994.db2.gz GJYDHFLFZAQNDQ-NRFANRHFSA-N -1 3 469.538 3.488 1 30 JGEFHM Cc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)N[O-])CCOCC3)cc2)CC1 ZINC000049110023 563202176 /nfs/dbraw/zinc/20/21/76/563202176.db2.gz HCEJOINDKHKFPT-UHFFFAOYSA-N -1 3 458.580 3.207 1 30 JGEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)N[O-] ZINC000003821628 562929329 /nfs/dbraw/zinc/92/93/29/562929329.db2.gz XEONYLBJVDXPRB-BDTNDASRSA-N -1 3 482.581 3.094 1 30 JGEFHM CC(C)[C@@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450205 562957181 /nfs/dbraw/zinc/95/71/81/562957181.db2.gz XFNJKSWXHKYCFN-INIZCTEOSA-N -1 3 452.401 3.103 1 30 JGEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450211 562957270 /nfs/dbraw/zinc/95/72/70/562957270.db2.gz VDDKIBQLKXMKIW-SSDOTTSWSA-N -1 3 458.792 3.120 1 30 JGEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(CCCOc3ccccc3)CC2)cc1 ZINC000013521052 562970764 /nfs/dbraw/zinc/97/07/64/562970764.db2.gz WWVKBGIBCFSFOJ-UHFFFAOYSA-N -1 3 490.622 3.448 1 30 JGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2ccccc2c1)C(=O)N[O-])C(C)(C)C ZINC000013802404 562994438 /nfs/dbraw/zinc/99/44/38/562994438.db2.gz QWPOEQKVJCDSNI-BHIFYINESA-N -1 3 471.598 3.170 1 30 JGEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000013863165 563003207 /nfs/dbraw/zinc/00/32/07/563003207.db2.gz BLMSHVAQEDCGSU-AWEZNQCLSA-N -1 3 494.526 3.027 1 30 JGEFHM CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[O-] ZINC000026501535 563029157 /nfs/dbraw/zinc/02/91/57/563029157.db2.gz YZLWKVZULYOAOS-UIAACRFSSA-N -1 3 461.946 3.214 1 30 JGEFHM O=C(N[C@@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)N[O-])OCc1ccccc1 ZINC000026645551 563031730 /nfs/dbraw/zinc/03/17/30/563031730.db2.gz XNXRFZXNILAYGC-NRFANRHFSA-N -1 3 486.571 3.412 1 30 JGEFHM CO[C@]1(C(=O)N[O-])COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000028352741 563061276 /nfs/dbraw/zinc/06/12/76/563061276.db2.gz QDUBONLFDSIPOU-UYAOXDASSA-N -1 3 490.361 3.026 1 30 JGEFHM O=C(C[C@@H](CCCC1CCCCC1)c1nc(C[N-]S(=O)(=O)c2ccccc2)no1)NO ZINC000028701876 563074407 /nfs/dbraw/zinc/07/44/07/563074407.db2.gz ONDRLZVWIPVNEC-QGZVFWFLSA-N -1 3 450.561 3.278 1 30 JGEFHM COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)N[O-])C(C)C)cc3)s2)cc1 ZINC000034801785 563115695 /nfs/dbraw/zinc/11/56/95/563115695.db2.gz PTDAGIOFVRAOTJ-LJQANCHMSA-N -1 3 461.565 3.294 1 30 JGEFHM CCCC1(CCC)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C1=O ZINC000038324030 563133881 /nfs/dbraw/zinc/13/38/81/563133881.db2.gz PHAGXBLHKWJKCO-UHFFFAOYSA-N -1 3 497.573 3.453 1 30 JGEFHM CCCC1(CCC)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3[N-]2)C1=O ZINC000038324030 563133882 /nfs/dbraw/zinc/13/38/82/563133882.db2.gz PHAGXBLHKWJKCO-UHFFFAOYSA-N -1 3 497.573 3.453 1 30 JGEFHM CC(C)[C@@H](NS(=O)(=O)c1cccc(Br)c1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000040919196 563156657 /nfs/dbraw/zinc/15/66/57/563156657.db2.gz ICGDAIPFPIFVLD-LJQANCHMSA-N -1 3 480.336 3.169 1 30 JGEFHM O=C(NCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[O-])OCc1ccccc1 ZINC000040980184 563162461 /nfs/dbraw/zinc/16/24/61/563162461.db2.gz ZOARFGHSZGZXEA-SFHVURJKSA-N -1 3 478.343 3.150 1 30 JGEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594105 560064668 /nfs/dbraw/zinc/06/46/68/560064668.db2.gz MGRRETVVEZALKL-KYTVRQNUSA-N -1 3 480.517 3.200 1 30 biogenic,in-vitro JGEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594105 560064670 /nfs/dbraw/zinc/06/46/70/560064670.db2.gz MGRRETVVEZALKL-KYTVRQNUSA-N -1 3 480.517 3.200 1 30 biogenic,in-vitro JGEFHM N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)c1 ZINC000006529621 562937479 /nfs/dbraw/zinc/93/74/79/562937479.db2.gz CWLCGYHWRMXEEF-UHFFFAOYSA-N -1 3 488.939 3.499 1 30 JGEFHM CC(C)CCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccccc3)CC2)cc1 ZINC000013521097 562970879 /nfs/dbraw/zinc/97/08/79/562970879.db2.gz CXFQYPXLXLPGNM-UHFFFAOYSA-N -1 3 460.596 3.425 1 30 JGEFHM O=C(N[O-])[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(OCc2ccnc3ccccc23)cc1 ZINC000013587713 562977277 /nfs/dbraw/zinc/97/72/77/562977277.db2.gz HWWUSFMLISZBRB-GOTSBHOMSA-N -1 3 488.544 3.132 1 30 JGEFHM COC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)N[O-])C1 ZINC000013587721 562977293 /nfs/dbraw/zinc/97/72/93/562977293.db2.gz RETDRIUBVHKDAA-VXKWHMMOSA-N -1 3 492.532 3.271 1 30 JGEFHM O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1)OCc1ccccc1 ZINC000013797771 562993411 /nfs/dbraw/zinc/99/34/11/562993411.db2.gz IKSAVMPIZWWMKE-JOCHJYFZSA-N -1 3 481.530 3.056 1 30 JGEFHM O=C(N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)N[O-])OCc1ccccc1 ZINC000026645545 563031781 /nfs/dbraw/zinc/03/17/81/563031781.db2.gz XNXRFZXNILAYGC-OAQYLSRUSA-N -1 3 486.571 3.412 1 30 JGEFHM O=C(C[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)N[O-] ZINC000026670590 563033293 /nfs/dbraw/zinc/03/32/93/563033293.db2.gz UUKHUELBYRLVFI-PKTZIBPZSA-N -1 3 451.567 3.122 1 30 JGEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000027558012 563046508 /nfs/dbraw/zinc/04/65/08/563046508.db2.gz QSXVWVCSTDTYKV-CQSZACIVSA-N -1 3 494.526 3.027 1 30 JGEFHM CC(C)(C)O/N=C1/C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1 ZINC000027618254 563047144 /nfs/dbraw/zinc/04/71/44/563047144.db2.gz YBRVBUDXSMPLGQ-YPFLROGLSA-N -1 3 465.503 3.058 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCN(C)C3)cc2)c2ccccc2n1 ZINC000028378522 563062777 /nfs/dbraw/zinc/06/27/77/563062777.db2.gz HUNBFLZYPNPINY-VWLOTQADSA-N -1 3 483.590 3.113 1 30 JGEFHM CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000028470156 563065302 /nfs/dbraw/zinc/06/53/02/563065302.db2.gz DNUKGGCABDLAEO-GCJKJVERSA-N -1 3 476.595 3.045 1 30 JGEFHM Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821954 563080877 /nfs/dbraw/zinc/08/08/77/563080877.db2.gz JRRSWIJDZJXIAR-LADGPHEKSA-N -1 3 488.588 3.242 1 30 JGEFHM COc1ccc(CCN(CCC(=O)N[O-])S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 ZINC000034001367 563111656 /nfs/dbraw/zinc/11/16/56/563111656.db2.gz QCUXJYDZKNLRRS-UHFFFAOYSA-N -1 3 497.573 3.076 1 30 JGEFHM CN(C(=O)CCCCCCC(=O)N[O-])[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000040939734 563158799 /nfs/dbraw/zinc/15/87/99/563158799.db2.gz WQYNFFPCNJGBHN-QHCPKHFHSA-N -1 3 453.583 3.261 1 30 JGEFHM NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSc1cccs1)C(=O)N[O-] ZINC000003821407 562929319 /nfs/dbraw/zinc/92/93/19/562929319.db2.gz UJLOAPKMIFCFBZ-HKBOAZHASA-N -1 3 497.642 3.034 1 30 JGEFHM COc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(-c4ccccn4)cc3)CC2)cc1 ZINC000003820514 562929369 /nfs/dbraw/zinc/92/93/69/562929369.db2.gz UYOSMJLYSRXRLI-UHFFFAOYSA-N -1 3 481.574 3.071 1 30 JGEFHM CCC[C@@H](C(=O)N[O-])[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490355 562969271 /nfs/dbraw/zinc/96/92/71/562969271.db2.gz JTEKRZIXTMGGJR-NVQXNPDNSA-N -1 3 462.550 3.478 1 30 JGEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(OC)cc3)CC2)cc1 ZINC000013521044 562970811 /nfs/dbraw/zinc/97/08/11/562970811.db2.gz NAXMTMYDSBOGMZ-UHFFFAOYSA-N -1 3 476.595 3.188 1 30 JGEFHM CC#CCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000013586050 562976465 /nfs/dbraw/zinc/97/64/65/562976465.db2.gz MWQQOCVRFAKHSC-UHFFFAOYSA-N -1 3 476.982 3.056 1 30 JGEFHM Cc1ccc(CS(=O)(=O)[N-]c2ccc(NC(=O)[C@@H](N)CS)cc2C(=O)c2ccccc2)cc1 ZINC000013863798 563003518 /nfs/dbraw/zinc/00/35/18/563003518.db2.gz HYOVRUOWVJHFSA-NRFANRHFSA-N -1 3 483.615 3.364 1 30 JGEFHM CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)N[O-] ZINC000026501538 563029142 /nfs/dbraw/zinc/02/91/42/563029142.db2.gz YZLWKVZULYOAOS-CDHQVMDDSA-N -1 3 461.946 3.214 1 30 JGEFHM CSCC[C@H](NC(=O)[C@@H](CC[C@@H](NC(=O)[C@@H](N)CS)C(C)C)CC1CCCCC1)C(=O)[O-] ZINC000026666016 563033051 /nfs/dbraw/zinc/03/30/51/563033051.db2.gz MYXMGXMJSAQYSZ-HAGHYFMRSA-N -1 3 489.748 3.074 1 30 JGEFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCCc1ccccc1)CC(=O)N[O-] ZINC000027109232 563040652 /nfs/dbraw/zinc/04/06/52/563040652.db2.gz UICDMTYNXJBPNZ-PKTZIBPZSA-N -1 3 453.583 3.165 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCCCN3)cc2)c2ccccc2n1 ZINC000028376197 563062737 /nfs/dbraw/zinc/06/27/37/563062737.db2.gz MBVFAXQWLSRZPW-VWLOTQADSA-N -1 3 483.590 3.304 1 30 JGEFHM CCC[C@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882554 563084824 /nfs/dbraw/zinc/08/48/24/563084824.db2.gz SMXHQQKWMTXJLJ-JOCHJYFZSA-N -1 3 489.575 3.181 1 30 JGEFHM CCC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O ZINC000028882554 563084825 /nfs/dbraw/zinc/08/48/25/563084825.db2.gz SMXHQQKWMTXJLJ-JOCHJYFZSA-N -1 3 489.575 3.181 1 30 JGEFHM CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1C=C[C@H](c2ccccc2)CC1 ZINC000029038010 563090571 /nfs/dbraw/zinc/09/05/71/563090571.db2.gz PEAOAVRAGQRJEO-ACRUOGEOSA-N -1 3 455.555 3.285 1 30 JGEFHM CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)N[O-])C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000036411730 563130019 /nfs/dbraw/zinc/13/00/19/563130019.db2.gz HDTQGDOXNFVXQB-PKTZIBPZSA-N -1 3 498.649 3.064 1 30 JGEFHM COc1ccc(COc2cc(O)c3c(c2)CC=CC(=O)C(O)=C([O-])CC[C@@H](C)[C@H](C)OC3=O)cc1 ZINC000049089579 563201936 /nfs/dbraw/zinc/20/19/36/563201936.db2.gz KLTWHHKWIGMYSH-HAOGLQLNSA-N -1 3 482.529 3.425 1 30 JGEFHM COc1ccc(COc2cc(O)c3c(c2)CC=CC([O-])=C(O)C(=O)CC[C@@H](C)[C@H](C)OC3=O)cc1 ZINC000049089579 563201937 /nfs/dbraw/zinc/20/19/37/563201937.db2.gz KLTWHHKWIGMYSH-HAOGLQLNSA-N -1 3 482.529 3.425 1 30 JGEFHM CC(C)C[C@H](C(=O)N[O-])N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450206 562957185 /nfs/dbraw/zinc/95/71/85/562957185.db2.gz RAPHEYPJGISJNU-GFCCVEGCSA-N -1 3 466.428 3.493 1 30 JGEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(F)c(F)c2)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000013440841 562963101 /nfs/dbraw/zinc/96/31/01/562963101.db2.gz RBJFYSCHSKELLW-HXUWFJFHSA-N -1 3 482.530 3.343 1 30 JGEFHM O=C(N[O-])[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc32)cc1 ZINC000013587712 562977223 /nfs/dbraw/zinc/97/72/23/562977223.db2.gz KCZGFJPNYDYQHF-UNMCSNQZSA-N -1 3 488.544 3.132 1 30 JGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)c(Cl)c1)CC(=O)N[O-])C(C)(C)C ZINC000013742001 562987256 /nfs/dbraw/zinc/98/72/56/562987256.db2.gz JTNPIFRUAXRHGD-FZKQIMNGSA-N -1 3 476.401 3.331 1 30 JGEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)N[O-] ZINC000026978904 563038566 /nfs/dbraw/zinc/03/85/66/563038566.db2.gz ZAXDLNVDZOYNCA-GVAUOCQISA-N -1 3 496.604 3.436 1 30 JGEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000027556025 563046410 /nfs/dbraw/zinc/04/64/10/563046410.db2.gz UIJUNOGXHKBBKN-CQSZACIVSA-N -1 3 494.526 3.027 1 30 JGEFHM N#Cc1ccc(NC(=O)[C@]([O-])(CS(=O)(=O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F ZINC000028014891 563054984 /nfs/dbraw/zinc/05/49/84/563054984.db2.gz HNTWIOVBKWFDFU-MRXNPFEDSA-N -1 3 466.359 3.283 1 30 JGEFHM CC(=O)N1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000036351996 563127189 /nfs/dbraw/zinc/12/71/89/563127189.db2.gz QRWVORUSUQDRRN-UHFFFAOYSA-N -1 3 490.560 3.129 1 30 JGEFHM C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(NCc3ccccc3)cc(O)c2C(=O)O[C@H]1C ZINC000049088301 563201656 /nfs/dbraw/zinc/20/16/56/563201656.db2.gz VJNXZGWDKPVJJI-SORXNQRVSA-N -1 3 451.519 3.450 1 30 JGEFHM C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(NCc3ccccc3)cc(O)c2C(=O)O[C@H]1C ZINC000049088301 563201657 /nfs/dbraw/zinc/20/16/57/563201657.db2.gz VJNXZGWDKPVJJI-SORXNQRVSA-N -1 3 451.519 3.450 1 30 JGEFHM COc1ccc2c(c1)c(/C=C1\Oc3cc([O-])cc(O)c3C1=O)c(C)n2CCN1CCN(C)CC1 ZINC000049112784 563202524 /nfs/dbraw/zinc/20/25/24/563202524.db2.gz UOLWAWYOIVYEAT-IWIPYMOSSA-N -1 3 463.534 3.233 1 30 JGEFHM O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCCc1ccccc1)N[O-] ZINC000049113235 563202688 /nfs/dbraw/zinc/20/26/88/563202688.db2.gz GZLJTMJBUUAYEG-UHFFFAOYSA-N -1 3 451.527 3.174 1 30 JGEFHM CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@]132 ZINC000005801303 562934782 /nfs/dbraw/zinc/93/47/82/562934782.db2.gz WSKINQKLEOPHRR-SXOMAYOGSA-N -1 3 473.481 3.488 1 30 JGEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3cccc(OC)c3)CC2)cc1 ZINC000013521106 562970882 /nfs/dbraw/zinc/97/08/82/562970882.db2.gz ZBDXZEGIXHCDMC-UHFFFAOYSA-N -1 3 476.595 3.188 1 30 JGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2ccccc21)C(=O)N[O-])C(C)(C)C ZINC000013802401 562994408 /nfs/dbraw/zinc/99/44/08/562994408.db2.gz HYZDDIKREGIJCH-BHIFYINESA-N -1 3 471.598 3.170 1 30 JGEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000026380936 563026782 /nfs/dbraw/zinc/02/67/82/563026782.db2.gz QYKJDMZITSXPEO-CQSZACIVSA-N -1 3 494.526 3.027 1 30 JGEFHM CCN(CC)COc1ccc(C[C@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000026467263 563027818 /nfs/dbraw/zinc/02/78/18/563027818.db2.gz NPMTYGOUEKCULB-OAQYLSRUSA-N -1 3 499.427 3.408 1 30 JGEFHM CC[C@H](C)[C@@H](Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[O-] ZINC000026500165 563029094 /nfs/dbraw/zinc/02/90/94/563029094.db2.gz JXRPWOLDXMBNDR-LVXYXVKQSA-N -1 3 453.499 3.136 1 30 JGEFHM C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCCc1ccccc1)C(=O)N[O-] ZINC000026653087 563032259 /nfs/dbraw/zinc/03/22/59/563032259.db2.gz IXBLAZNLURBEMT-XMMPIXPASA-N -1 3 454.548 3.349 1 30 JGEFHM C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2c(c1)OCO2)C(=O)N[O-] ZINC000026658730 563032628 /nfs/dbraw/zinc/03/26/28/563032628.db2.gz DSBXKNRWNDALKK-DEOSSOPVSA-N -1 3 484.530 3.035 1 30 JGEFHM O=C(N[O-])[C@H](CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1 ZINC000026817702 563035550 /nfs/dbraw/zinc/03/55/50/563035550.db2.gz KFTWEWMQNRZZNL-LJQANCHMSA-N -1 3 466.515 3.089 1 30 JGEFHM COc1ccc(S(=O)(=O)N2CC(C)(C)[C@H](CSCCc3ccccc3)[C@@H]2C(=O)N[O-])cc1 ZINC000026828338 563036061 /nfs/dbraw/zinc/03/60/61/563036061.db2.gz WYWVSRVZNIIISU-NHCUHLMSSA-N -1 3 478.636 3.192 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCCO3)cc2)c2ccccc2n1 ZINC000028355739 563061385 /nfs/dbraw/zinc/06/13/85/563061385.db2.gz LCIIHDPWZSSNGB-DEOSSOPVSA-N -1 3 470.547 3.341 1 30 JGEFHM CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C ZINC000029216927 563098661 /nfs/dbraw/zinc/09/86/61/563098661.db2.gz OONXADPQRATYFL-GCJKJVERSA-N -1 3 458.603 3.450 1 30 JGEFHM CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000040933150 563156770 /nfs/dbraw/zinc/15/67/70/563156770.db2.gz VYSLKNQTKPNQQG-IBGZPJMESA-N -1 3 480.336 3.169 1 30 JGEFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594106 560064608 /nfs/dbraw/zinc/06/46/08/560064608.db2.gz MGRRETVVEZALKL-XMERXJNXSA-N -1 3 480.517 3.200 1 30 biogenic,in-vitro JGEFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594106 560064610 /nfs/dbraw/zinc/06/46/10/560064610.db2.gz MGRRETVVEZALKL-XMERXJNXSA-N -1 3 480.517 3.200 1 30 biogenic,in-vitro JGEFHM Cn1nc(-c2ccc(S(=O)(=O)[N-]C(N=N)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F ZINC000005579353 562934278 /nfs/dbraw/zinc/93/42/78/562934278.db2.gz OOUHZVRRJCWAFQ-UHFFFAOYSA-N -1 3 478.909 3.441 1 30 JGEFHM O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1)N[O-] ZINC000013475070 562966874 /nfs/dbraw/zinc/96/68/74/562966874.db2.gz KVHSOELEHMENBU-QHCPKHFHSA-N -1 3 453.583 3.309 1 30 JGEFHM COc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc4ccccc4c3)CC2)cc1 ZINC000013520969 562970792 /nfs/dbraw/zinc/97/07/92/562970792.db2.gz GNNAXEPAOIUDTH-UHFFFAOYSA-N -1 3 454.548 3.162 1 30 JGEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(CCOc3ccccc3)CC2)cc1 ZINC000013521060 562970802 /nfs/dbraw/zinc/97/08/02/562970802.db2.gz GMRJGTBNERTZIB-UHFFFAOYSA-N -1 3 476.595 3.058 1 30 JGEFHM Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@H]2C(=O)N[O-])cc1 ZINC000013588269 562977541 /nfs/dbraw/zinc/97/75/41/562977541.db2.gz RILFWDKQYPJIOQ-QHCPKHFHSA-N -1 3 452.532 3.368 1 30 JGEFHM CS(=O)(=O)[N-]c1ccc(CNC(=S)NCc2ccc(I)cc2)cc1F ZINC000013672920 562982769 /nfs/dbraw/zinc/98/27/69/562982769.db2.gz AKNOTVPCVFDCNN-UHFFFAOYSA-N -1 3 493.367 3.377 1 30 JGEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000013840089 563001745 /nfs/dbraw/zinc/00/17/45/563001745.db2.gz UIJUNOGXHKBBKN-AWEZNQCLSA-N -1 3 494.526 3.027 1 30 JGEFHM C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC=O)C(C)(C)O)ccc(=O)c-4c([O-])c3c2[C@@H]1O ZINC000014719693 563006262 /nfs/dbraw/zinc/00/62/62/563006262.db2.gz GOKVXLNHAYUYGV-FXCLAUTBSA-N -1 3 468.502 3.433 1 30 JGEFHM C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC=O)C(C)(C)O)ccc([O-])c4c(=O)c3c2[C@@H]1O ZINC000014719693 563006263 /nfs/dbraw/zinc/00/62/63/563006263.db2.gz GOKVXLNHAYUYGV-FXCLAUTBSA-N -1 3 468.502 3.433 1 30 JGEFHM O=C(N[C@@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-])OCc1ccccc1 ZINC000026653979 563032247 /nfs/dbraw/zinc/03/22/47/563032247.db2.gz TTXZWLDILJPYPT-NRFANRHFSA-N -1 3 470.503 3.053 1 30 JGEFHM COc1ccc(CSC[C@@H]2[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1 ZINC000026831740 563036250 /nfs/dbraw/zinc/03/62/50/563036250.db2.gz WNQMYJZKTYVQPU-NHCUHLMSSA-N -1 3 494.635 3.158 1 30 JGEFHM CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N(CC(=O)N[O-])OC(C)C)s2)cc1 ZINC000043019735 563164912 /nfs/dbraw/zinc/16/49/12/563164912.db2.gz FRFSAUPOCJTACG-UHFFFAOYSA-N -1 3 450.582 3.327 1 30 JGEFHM Cc1cc(C)c2c([N-]N=C(C#N)C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)n[nH]c2n1 ZINC000049112076 563202361 /nfs/dbraw/zinc/20/23/61/563202361.db2.gz QWIIIOXHJNOYBO-CEUNXORHSA-N -1 3 463.457 3.280 1 30 JGEFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)N[O-] ZINC000003805534 562928564 /nfs/dbraw/zinc/92/85/64/562928564.db2.gz UBFGIEDUTRCMEQ-FSSWDIPSSA-N -1 3 471.623 3.036 1 30 investigational JGEFHM COc1ccc(S(=O)(=O)N(Cc2cccc(F)c2F)[C@H](Cc2cccs2)C(=O)N[O-])cc1 ZINC000013440843 562963152 /nfs/dbraw/zinc/96/31/52/562963152.db2.gz QRSJHIQHYMILCP-LJQANCHMSA-N -1 3 482.530 3.343 1 30 JGEFHM COc1ccc([P@](=O)(OCCc2ccccn2)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013472483 562965943 /nfs/dbraw/zinc/96/59/43/562965943.db2.gz TZNUGSCRBFBAFR-NHRFMIRVSA-N -1 3 467.462 3.100 1 30 JGEFHM CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)NCCCCCC(=O)N[O-])C(=O)C12CCCC2 ZINC000013818782 562997000 /nfs/dbraw/zinc/99/70/00/562997000.db2.gz QRAGXMZJANOPRM-VXKWHMMOSA-N -1 3 485.625 3.371 1 30 JGEFHM CCN(CC)COc1ccc(C[C@@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000026467256 563027820 /nfs/dbraw/zinc/02/78/20/563027820.db2.gz NPMTYGOUEKCULB-NRFANRHFSA-N -1 3 499.427 3.408 1 30 JGEFHM CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[O-] ZINC000026506067 563029462 /nfs/dbraw/zinc/02/94/62/563029462.db2.gz FNHDGEUBZULOQF-KNXBSLHKSA-N -1 3 466.538 3.042 1 30 JGEFHM O=C(CCCSC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1)N[O-] ZINC000026744007 563034855 /nfs/dbraw/zinc/03/48/55/563034855.db2.gz DBPXXAYXCRSMHU-QFIPXVFZSA-N -1 3 465.575 3.273 1 30 JGEFHM Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000028355775 563061410 /nfs/dbraw/zinc/06/14/10/563061410.db2.gz VMEQJHZAHNCRQC-RUZDIDTESA-N -1 3 483.590 3.256 1 30 JGEFHM CC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)N[O-] ZINC000029039703 563091205 /nfs/dbraw/zinc/09/12/05/563091205.db2.gz AJNIYVYCXZKNMP-SFHVURJKSA-N -1 3 475.489 3.136 1 30 JGEFHM CC(C)N(C)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)N[O-] ZINC000029039838 563091325 /nfs/dbraw/zinc/09/13/25/563091325.db2.gz ADRWSFRHTJKETB-IBGZPJMESA-N -1 3 489.516 3.478 1 30 JGEFHM O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)N[O-] ZINC000040576824 563146581 /nfs/dbraw/zinc/14/65/81/563146581.db2.gz YFUVYAMRVXKNME-IBGZPJMESA-N -1 3 476.371 3.320 1 30 JGEFHM CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc2cccc3cccnc32)cc1 ZINC000040584254 563146664 /nfs/dbraw/zinc/14/66/64/563146664.db2.gz AWLFNVKRXDPUCZ-QFIPXVFZSA-N -1 3 477.565 3.494 1 30 JGEFHM NC(=O)[C@@]1(Cc2ccc(OCc3cc(N4CCCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)N[O-] ZINC000040893892 563153529 /nfs/dbraw/zinc/15/35/29/563153529.db2.gz DTDKZQRVEWCQKP-BCHFMIIMSA-N -1 3 478.524 3.093 1 30 JGEFHM CN(C(=O)CCCCCCC(=O)N[O-])[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000040939736 563158802 /nfs/dbraw/zinc/15/88/02/563158802.db2.gz WQYNFFPCNJGBHN-HSZRJFAPSA-N -1 3 453.583 3.261 1 30 JGEFHM Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)OC(C)(C)C)cc1 ZINC000045356332 563192389 /nfs/dbraw/zinc/19/23/89/563192389.db2.gz SBDAEHAXBJTQRK-FQEVSTJZSA-N -1 3 455.511 3.180 1 30 JGEFHM Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000053178284 563205141 /nfs/dbraw/zinc/20/51/41/563205141.db2.gz QVNZBDLTUKCPGJ-SHQCIBLASA-N -1 3 476.577 3.429 1 30 in-vitro JGEFHM COc1ccc([P@](=O)(OCCc2ccccn2)N2Cc3ccccc3C[C@H]2C(=O)N[O-])cc1 ZINC000058537821 563206942 /nfs/dbraw/zinc/20/69/42/563206942.db2.gz TZNUGSCRBFBAFR-WYOOIXGGSA-N -1 3 467.462 3.100 1 30 JGEFHM