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)CN1CCc2c(=O)oc3cc([C@H](C)CCCc4ccc(F)cc4)cc([O-])c3c2C1 ZINC000013455722 562965083 /nfs/dbraw/zinc/96/50/83/562965083.db2.gz JSKOLLYLFSHEOS-MRXNPFEDSA-N -1 1 452.526 3.868 1 0 JHAFMM COc1ccccc1N1CCN(CCCn2c([O-])nc3cc(-c4ccc(C)cc4)[nH]c3c2=O)CC1 ZINC000013641905 562980256 /nfs/dbraw/zinc/98/02/56/562980256.db2.gz PIDRNRGPXNGKMV-UHFFFAOYSA-N -1 1 473.577 3.627 1 0 JHAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@@H+]2C)c(C(=O)[O-])c1OC ZINC000014965127 563009110 /nfs/dbraw/zinc/00/91/10/563009110.db2.gz HWYFGXPGWZCSJI-KRWDZBQOSA-N -1 1 461.584 3.653 1 0 JHAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@H+]2C)c(C(=O)[O-])c1OC ZINC000014965127 563009112 /nfs/dbraw/zinc/00/91/12/563009112.db2.gz HWYFGXPGWZCSJI-KRWDZBQOSA-N -1 1 461.584 3.653 1 0 JHAFMM CCN(c1ccccc1)c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2[S-])n1 ZINC000027312572 563042570 /nfs/dbraw/zinc/04/25/70/563042570.db2.gz WNHQKPWRNTVPLL-UHFFFAOYSA-N -1 1 450.977 3.663 1 0 JHAFMM O=S(=O)([N-]c1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1 ZINC000049000336 563197150 /nfs/dbraw/zinc/19/71/50/563197150.db2.gz OSRBIQHRPHNLEN-UHFFFAOYSA-N -1 1 465.604 3.935 1 0 JHAFMM Cc1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)cc1 ZINC000014957023 563007842 /nfs/dbraw/zinc/00/78/42/563007842.db2.gz FGURUUFOCDEVRF-QGZVFWFLSA-N -1 1 458.474 3.838 1 0 JHAFMM Cc1ccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 ZINC000026488316 563028445 /nfs/dbraw/zinc/02/84/45/563028445.db2.gz ZKTSRBGPYOEYPS-OIBXWCBGSA-N -1 1 453.583 3.529 1 0 JHAFMM Cc1cc(C)cc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1 ZINC000026495038 563028631 /nfs/dbraw/zinc/02/86/31/563028631.db2.gz NNDUTDPDZHXRRE-QDSKXPNFSA-N -1 1 467.610 3.837 1 0 JHAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(C)(C)c1ccccc1)C(C)C)C(=O)[O-] ZINC000049035631 563198769 /nfs/dbraw/zinc/19/87/69/563198769.db2.gz WKUVPBSGSHBHBK-GAPLXKMTSA-N -1 1 459.631 3.555 1 0 JHAFMM O=C([O-])C[C@H](NC(=O)Cc1ccc(CCc2ccc3c(n2)NCCC3)s1)c1cccnc1 ZINC000013489937 562969093 /nfs/dbraw/zinc/96/90/93/562969093.db2.gz WJPXEXNPOYDRHY-NRFANRHFSA-N -1 1 450.564 3.556 1 0 JHAFMM COc1ccc(F)cc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000014957016 563007801 /nfs/dbraw/zinc/00/78/01/563007801.db2.gz ODBZBTDUGBBIBM-AWEZNQCLSA-N -1 1 492.463 3.677 1 0 JHAFMM C[N@H+]1CCC[C@@H]1CCOc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964781 563008941 /nfs/dbraw/zinc/00/89/41/563008941.db2.gz AAOMCRXLZYHHET-GOSISDBHSA-N -1 1 458.580 3.928 1 0 JHAFMM O=c1[nH]c2nccc(Oc3ccc([N-]S(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)c2[nH]1 ZINC000040938809 563158622 /nfs/dbraw/zinc/15/86/22/563158622.db2.gz MNTQCNXYWXTJOC-UHFFFAOYSA-N -1 1 450.398 3.863 1 0 JHAFMM CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCC(C)C)c(=O)c2c1 ZINC000006181352 562936930 /nfs/dbraw/zinc/93/69/30/562936930.db2.gz YMPKWLRDUMUQES-UHFFFAOYSA-N -1 1 459.543 3.658 1 0 JHAFMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccccc1)CN(Cc1ccc(OC)cc1)CC2 ZINC000045336073 563190159 /nfs/dbraw/zinc/19/01/59/563190159.db2.gz KMLMKEWJHCQQKX-UHFFFAOYSA-N -1 1 486.615 3.580 1 0 JHAFMM CC(C)C(=O)N(CCCCc1nn[nH]n1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682579 562984269 /nfs/dbraw/zinc/98/42/69/562984269.db2.gz ALXBZVHAMLWFLJ-UHFFFAOYSA-N -1 1 453.387 3.524 1 0 JHAFMM CCOC(=O)C1=C(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)[N-]c2ccccc2N=C1C ZINC000009508498 562956454 /nfs/dbraw/zinc/95/64/54/562956454.db2.gz MPCVCZUNSUZJKS-UHFFFAOYSA-N -1 1 474.561 3.956 1 0 JHAFMM CN(C[C@@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CC[C@@H]1CCc2cc3c(nc2C1)NCCC3 ZINC000013860644 563002306 /nfs/dbraw/zinc/00/23/06/563002306.db2.gz ZBPWDXMZTZUZSY-HTAPYJJXSA-N -1 1 463.578 3.587 1 0 JHAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3O)[nH]c2c1 ZINC000014956901 563007749 /nfs/dbraw/zinc/00/77/49/563007749.db2.gz ZLNHFHLDTQEYRH-INIZCTEOSA-N -1 1 480.427 3.808 1 0 JHAFMM COc1c(-c2ccoc2)ccc([N-]S(=O)(=O)c2ccc(F)cc2NCCC[NH+](C)C)c1C(=O)[O-] ZINC000014965139 563009051 /nfs/dbraw/zinc/00/90/51/563009051.db2.gz QYOPBLQYJFPVIF-UHFFFAOYSA-N -1 1 491.541 3.957 1 0 JHAFMM O=C(Nc1cccc2c1O[C@H](c1nn[n-]n1)CO2)c1ccc(OCCCc2ccccc2)cc1 ZINC000028009337 563054689 /nfs/dbraw/zinc/05/46/89/563054689.db2.gz PICBIHJXRQGHJG-QFIPXVFZSA-N -1 1 457.490 3.976 1 0 JHAFMM O=C([O-])c1ccc2c(c1)N(C(=O)CNCc1ccc(F)cc1)CC(=O)N2CCCc1ccccc1 ZINC000045187228 563174389 /nfs/dbraw/zinc/17/43/89/563174389.db2.gz AHOJWFAUNHFGRL-UHFFFAOYSA-N -1 1 475.520 3.626 1 0 JHAFMM CCOC(=O)[C@@H]1[C@H](c2ccco2)N[C@@H](c2ccco2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000058482455 563206601 /nfs/dbraw/zinc/20/66/01/563206601.db2.gz AHANKRVWHIRVSX-QIJZPMMNSA-N -1 1 477.922 3.510 1 0 JHAFMM CC(C)CCC[C@]1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593553 560065125 /nfs/dbraw/zinc/06/51/25/560065125.db2.gz UVTXBGRBOFVWMJ-NOOIUNMQSA-N -1 1 470.518 3.872 1 0 biogenic,in-vitro JHAFMM CC(C)CCC[C@]1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593553 560065130 /nfs/dbraw/zinc/06/51/30/560065130.db2.gz UVTXBGRBOFVWMJ-NOOIUNMQSA-N -1 1 470.518 3.872 1 0 biogenic,in-vitro JHAFMM O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@H+](CCc1ccc(OCc3ccccc3)cc1)C2 ZINC000013491487 562969474 /nfs/dbraw/zinc/96/94/74/562969474.db2.gz ZPSZKIFZEQHZPZ-UHFFFAOYSA-N -1 1 480.542 3.649 1 0 JHAFMM C[N@H+]1CCC[C@H]1CCOc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964786 563008962 /nfs/dbraw/zinc/00/89/62/563008962.db2.gz AAOMCRXLZYHHET-SFHVURJKSA-N -1 1 458.580 3.928 1 0 JHAFMM O=C([O-])CCCCCCCOc1ccc(NC(=O)C2=C(O)[C@@H](Cc3ccc(O)cc3)NC2=O)cc1 ZINC000018031470 563014400 /nfs/dbraw/zinc/01/44/00/563014400.db2.gz IBMVPMQUDGMSJE-OAQYLSRUSA-N -1 1 482.533 3.688 1 0 JHAFMM Cc1ccccc1CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1 ZINC000026498581 563028902 /nfs/dbraw/zinc/02/89/02/563028902.db2.gz HQGDKMFOWKNNOV-OIBXWCBGSA-N -1 1 453.583 3.529 1 0 JHAFMM CC(C)=CCc1c(O)c2c(cc1[C@@H]1CC(=O)c3c(O)cc([O-])cc3O1)[C@@H](O)[C@@H](O)C(C)(C)O2 ZINC000040862305 563150355 /nfs/dbraw/zinc/15/03/55/563150355.db2.gz CNJVHHYFXJIZHZ-KUWBRRTOSA-N -1 1 456.491 3.584 1 0 JHAFMM COc1ccc(C(c2c([O-])c3ccccc3n(C)c2=O)c2c(O)c3ccccc3n(C)c2=O)cc1 ZINC000005810341 562934863 /nfs/dbraw/zinc/93/48/63/562934863.db2.gz SLKUMQAVNHTONZ-UHFFFAOYSA-N -1 1 468.509 3.990 1 0 JHAFMM Cc1ccnc(NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)[O-])c2cc(Cl)cc(Cl)c2)c1 ZINC000013472614 562966023 /nfs/dbraw/zinc/96/60/23/562966023.db2.gz ZXXBSSKQLMNDPX-SFHVURJKSA-N -1 1 481.380 3.727 1 0 JHAFMM Cc1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)cc1 ZINC000014957026 563007833 /nfs/dbraw/zinc/00/78/33/563007833.db2.gz FGURUUFOCDEVRF-KRWDZBQOSA-N -1 1 458.474 3.838 1 0 JHAFMM COc1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)cc1 ZINC000014957079 563007915 /nfs/dbraw/zinc/00/79/15/563007915.db2.gz XSPQZTPEIVTUKK-KRWDZBQOSA-N -1 1 474.473 3.538 1 0 JHAFMM CC(=O)c1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000014957087 563007939 /nfs/dbraw/zinc/00/79/39/563007939.db2.gz PEBAPLZXXYWDMC-KRWDZBQOSA-N -1 1 486.484 3.732 1 0 JHAFMM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@H]2c2nn[n-]n2)cc1 ZINC000026574842 563030310 /nfs/dbraw/zinc/03/03/10/563030310.db2.gz JKCBHCHDWISWIV-ZJSXRUAMSA-N -1 1 492.587 3.676 1 0 JHAFMM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@@H]2c2nn[n-]n2)cc1 ZINC000026574837 563030313 /nfs/dbraw/zinc/03/03/13/563030313.db2.gz JKCBHCHDWISWIV-URXFXBBRSA-N -1 1 492.587 3.676 1 0 JHAFMM CN(Cc1ccccc1)C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCO1 ZINC000028767084 563078899 /nfs/dbraw/zinc/07/88/99/563078899.db2.gz UIXKNVCEORLEET-SFHVURJKSA-N -1 1 483.515 3.650 1 0 JHAFMM O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000013725868 562984808 /nfs/dbraw/zinc/98/48/08/562984808.db2.gz QLIMRQGAVDLCNB-UHFFFAOYSA-N -1 1 479.968 3.561 1 0 JHAFMM COc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000036242969 563124893 /nfs/dbraw/zinc/12/48/93/563124893.db2.gz ZINRKMQKYFVMPO-KRWDZBQOSA-N -1 1 474.473 3.538 1 0 JHAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(-c3cccc(O)c3)c2OC1(C)C ZINC000085595284 560063834 /nfs/dbraw/zinc/06/38/34/560063834.db2.gz CGJQCVCEFRUYAU-QGMYECFESA-N -1 1 466.486 3.955 1 0 biogenic,in-vitro JHAFMM COc1ccc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC ZINC000013493395 562970353 /nfs/dbraw/zinc/97/03/53/562970353.db2.gz VHQPTGPWNAFGFE-NTEUORMPSA-N -1 1 453.520 3.739 1 0 JHAFMM O=C([O-])CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682664 562984291 /nfs/dbraw/zinc/98/42/91/562984291.db2.gz NJHMKFSATBCLQS-UHFFFAOYSA-N -1 1 472.382 3.512 1 0 JHAFMM Cc1cccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1 ZINC000026494685 563028700 /nfs/dbraw/zinc/02/87/00/563028700.db2.gz KDXMWIZHCFDNIO-OIBXWCBGSA-N -1 1 453.583 3.529 1 0 JHAFMM O=C([O-])c1cccc(O)c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1 ZINC000026578274 563031099 /nfs/dbraw/zinc/03/10/99/563031099.db2.gz IDYKIRFVJVFVPN-IRLDBZIGSA-N -1 1 489.480 3.535 1 0 JHAFMM Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2[O-])s1 ZINC000029042788 563091911 /nfs/dbraw/zinc/09/19/11/563091911.db2.gz FNROLTBSCSAOSQ-UHFFFAOYSA-N -1 1 478.555 3.595 1 0 JHAFMM CCCc1nc2c(nccc2C)n1Cc1ccc2c(c1)O[C@](c1nn[n-]n1)(c1ccccc1)O2 ZINC000000606465 562918661 /nfs/dbraw/zinc/91/86/61/562918661.db2.gz LAFTWALQBXCEDG-VWLOTQADSA-N -1 1 453.506 3.926 1 0 JHAFMM CCc1c(CC(N)=O)c2cc(OCCC[P@](=O)([O-])O)ccc2n1Cc1cccc(Cl)c1 ZINC000013445975 562964156 /nfs/dbraw/zinc/96/41/56/562964156.db2.gz IVZSEHGWSBAWDT-UHFFFAOYSA-N -1 1 464.886 3.880 1 0 JHAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCC[NH+]2CCCC2)ccc2c1CCCC2 ZINC000014964487 563008666 /nfs/dbraw/zinc/00/86/66/563008666.db2.gz LRZQLQBTNUIRPV-UHFFFAOYSA-N -1 1 457.596 3.962 1 0 JHAFMM O=C(NCCc1ccccc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@@](=O)([O-])O ZINC000027557300 563046525 /nfs/dbraw/zinc/04/65/25/563046525.db2.gz HOCVXASZKIVCBN-NRFANRHFSA-N -1 1 452.447 3.581 1 0 JHAFMM O=C(NCCc1ccccc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]CP(=O)([O-])[O-] ZINC000027557300 563046526 /nfs/dbraw/zinc/04/65/26/563046526.db2.gz HOCVXASZKIVCBN-NRFANRHFSA-N -1 1 452.447 3.581 1 0 JHAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000049035633 563198783 /nfs/dbraw/zinc/19/87/83/563198783.db2.gz YSLPVEBWZXCMTO-SAKORQFFSA-N -1 1 473.658 3.945 1 0 JHAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3O)[nH]c2c1 ZINC000014956897 563007745 /nfs/dbraw/zinc/00/77/45/563007745.db2.gz ZLNHFHLDTQEYRH-MRXNPFEDSA-N -1 1 480.427 3.808 1 0 JHAFMM O=c1nc2[nH]c3ccc(OCCCCS(=O)(=O)C4CCN(Cc5ccccc5)CC4)cc3cc-2[n-]1 ZINC000003783600 562927963 /nfs/dbraw/zinc/92/79/63/562927963.db2.gz JQMHQMRJHTZYDU-UHFFFAOYSA-N -1 1 494.617 3.643 1 0 JHAFMM CCCc1nc2c(nccc2C)n1Cc1ccc2c(c1)O[C@@](c1nn[n-]n1)(c1ccccc1)O2 ZINC000003788734 562928075 /nfs/dbraw/zinc/92/80/75/562928075.db2.gz LAFTWALQBXCEDG-RUZDIDTESA-N -1 1 453.506 3.926 1 0 JHAFMM CCCN(CCC)c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2-c1ccc(N2CCN(C)CC2)cn1 ZINC000013002391 562961210 /nfs/dbraw/zinc/96/12/10/562961210.db2.gz LXRQSMABQYWEAA-UHFFFAOYSA-N -1 1 481.572 3.601 1 0 JHAFMM C[N@@H+]1CCC[C@@H]1CCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964492 563008810 /nfs/dbraw/zinc/00/88/10/563008810.db2.gz RYNPLYXLRUHYEL-GOSISDBHSA-N -1 1 457.596 3.961 1 0 JHAFMM C[N@H+]1CCC[C@@H]1CCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964492 563008811 /nfs/dbraw/zinc/00/88/11/563008811.db2.gz RYNPLYXLRUHYEL-GOSISDBHSA-N -1 1 457.596 3.961 1 0 JHAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000028975584 563090145 /nfs/dbraw/zinc/09/01/45/563090145.db2.gz RFQHKNUEBCERKP-UHFFFAOYSA-N -1 1 463.284 3.992 1 0 JHAFMM O=C([O-])[C@@H](COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1nn[nH]n1 ZINC000029244123 563099381 /nfs/dbraw/zinc/09/93/81/563099381.db2.gz HVAMQUDKCMUIGF-DHIUTWEWSA-N -1 1 485.544 3.512 1 0 JHAFMM CSCC[C@H](NC(=O)c1cccc(CN(CCc2ccccc2)Cc2cnc[nH]2)c1)C(=O)[O-] ZINC000029569482 563107656 /nfs/dbraw/zinc/10/76/56/563107656.db2.gz XWLQXZUXOJDPQY-QHCPKHFHSA-N -1 1 466.607 3.591 1 0 JHAFMM O=C([O-])[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)Cc1ccccc1 ZINC000028359238 563061631 /nfs/dbraw/zinc/06/16/31/563061631.db2.gz NNXKXMCNCUQSSZ-QFIPXVFZSA-N -1 1 459.612 3.896 1 0 JHAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000049037362 563199178 /nfs/dbraw/zinc/19/91/78/563199178.db2.gz YSLPVEBWZXCMTO-GGUOXWHBSA-N -1 1 473.658 3.945 1 0 JHAFMM COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000002047584 562924652 /nfs/dbraw/zinc/92/46/52/562924652.db2.gz HVNXYZZCSQONQC-OAHLLOKOSA-N -1 1 474.473 3.538 1 0 in-vivo JHAFMM O=C([O-])C1N=C(c2sccc2NC(=O)OCc2c(Cl)cccc2Cl)NC(=O)C1=O ZINC000003583367 562927216 /nfs/dbraw/zinc/92/72/16/562927216.db2.gz SBPHTZDKEFBAPI-UHFFFAOYSA-N -1 1 456.263 3.958 1 0 JHAFMM CSCC[C@H](NC(=O)c1ccc(CNCc2[nH]cnc2C)cc1-c1ccccc1C)C(=O)[O-] ZINC000013533246 562972423 /nfs/dbraw/zinc/97/24/23/562972423.db2.gz NLNMBIZCMPCYLG-QFIPXVFZSA-N -1 1 466.607 3.919 1 0 JHAFMM CC(=O)c1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000014957083 563007910 /nfs/dbraw/zinc/00/79/10/563007910.db2.gz PEBAPLZXXYWDMC-QGZVFWFLSA-N -1 1 486.484 3.732 1 0 JHAFMM O=C([O-])c1cccc(O)c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1 ZINC000026578272 563031113 /nfs/dbraw/zinc/03/11/13/563031113.db2.gz IDYKIRFVJVFVPN-RBBKRZOGSA-N -1 1 489.480 3.535 1 0 JHAFMM O=C([O-])C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnn(-c2ccccc2)c1 ZINC000028568868 563070157 /nfs/dbraw/zinc/07/01/57/563070157.db2.gz AZPMNBDRAVVHOL-IBGZPJMESA-N -1 1 472.549 3.985 1 0 JHAFMM CC(C)c1nnc(NC(=O)CSc2nnc([N-]C(=O)c3c(F)cccc3F)s2)s1 ZINC000011667660 562957399 /nfs/dbraw/zinc/95/73/99/562957399.db2.gz VYQQKQRTCJBIFF-UHFFFAOYSA-N -1 1 456.525 3.774 3 0 JHAFMM CSCC[C@H](NC(=O)c1cccc(CN(Cc2cnc[nH]2)Cc2ccccc2)c1)C(=O)[O-] ZINC000026146657 563022364 /nfs/dbraw/zinc/02/23/64/563022364.db2.gz QADTXPJGMQLBEN-QFIPXVFZSA-N -1 1 452.580 3.548 1 0 JHAFMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CC[C@@H](c4ccccc4)C[C@@H]32)C1=O ZINC000008695435 569593492 /nfs/dbraw/zinc/59/34/92/569593492.db2.gz KYCSAEHQZZKMBY-ZOUOIUENSA-N -1 1 457.452 3.709 2 0 JHAFMM CC(=O)c1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956851 563007644 /nfs/dbraw/zinc/00/76/44/563007644.db2.gz YZJXJVFIOXDWAC-GOSISDBHSA-N -1 1 486.484 3.732 1 0 JHAFMM COc1ccc(F)cc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000014957012 563007805 /nfs/dbraw/zinc/00/78/05/563007805.db2.gz ODBZBTDUGBBIBM-CQSZACIVSA-N -1 1 492.463 3.677 1 0 JHAFMM CCOC(=O)C1=C(COCc2nn[n-]n2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026467908 563027813 /nfs/dbraw/zinc/02/78/13/563027813.db2.gz GRXBARICDYAKCL-HNOLQLOCSA-N -1 1 482.324 3.515 1 0 JHAFMM O=C([O-])C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnn(-c2ccccc2)c1 ZINC000028568867 563070087 /nfs/dbraw/zinc/07/00/87/563070087.db2.gz AZPMNBDRAVVHOL-LJQANCHMSA-N -1 1 472.549 3.985 1 0 JHAFMM CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)NCC(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000029548080 563106101 /nfs/dbraw/zinc/10/61/01/563106101.db2.gz YSQZCCMUIGPELQ-XDHOZWIPSA-N -1 1 481.574 3.861 1 0 JHAFMM COc1cc2cc(C(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)oc2cc1[O-] ZINC000049112285 563202413 /nfs/dbraw/zinc/20/24/13/563202413.db2.gz DFEXCQRPKBHOHZ-UHFFFAOYSA-N -1 1 465.483 3.847 1 0 JHAFMM CN(Cc1ccccc1)C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCO1 ZINC000028767082 563078892 /nfs/dbraw/zinc/07/88/92/563078892.db2.gz UIXKNVCEORLEET-GOSISDBHSA-N -1 1 483.515 3.650 1 0 JHAFMM O=C([O-])[C@H](COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1nn[nH]n1 ZINC000029244129 563099405 /nfs/dbraw/zinc/09/94/05/563099405.db2.gz HVAMQUDKCMUIGF-PKTZIBPZSA-N -1 1 485.544 3.512 1 0 JHAFMM CC(C)=CCOc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2c1OC(C)(C)[C@H](O)[C@@H]2O ZINC000014708776 519439051 /nfs/dbraw/zinc/43/90/51/519439051.db2.gz LNFRDRVVARCALE-KUWBRRTOSA-N -1 1 456.491 3.715 1 0 JHAFMM CCCn1c2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4[O-])cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678763 562983828 /nfs/dbraw/zinc/98/38/28/562983828.db2.gz ATAVPBVCESICME-UHFFFAOYSA-N -1 1 494.523 3.841 1 0 JHAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)[O-])c2)c1Br ZINC000013815610 562996376 /nfs/dbraw/zinc/99/63/76/562996376.db2.gz PZCFZONZHSIXRR-UHFFFAOYSA-N -1 1 486.325 3.558 1 0 JHAFMM CN(C[C@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CC[C@H]1CCc2cc3c(nc2C1)NCCC3 ZINC000013860647 563002299 /nfs/dbraw/zinc/00/22/99/563002299.db2.gz ZBPWDXMZTZUZSY-VGSWGCGISA-N -1 1 463.578 3.587 1 0 JHAFMM COc1ccc(CN(Cc2cnc[nH]2)Cc2cccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c2)cc1 ZINC000026156324 563022673 /nfs/dbraw/zinc/02/26/73/563022673.db2.gz XJNQXVWYAHPYPM-QHCPKHFHSA-N -1 1 482.606 3.557 1 0 JHAFMM O=C([O-])c1cccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 ZINC000040865798 563151031 /nfs/dbraw/zinc/15/10/31/563151031.db2.gz GQMXJQWDXBFCHC-XMMPIXPASA-N -1 1 485.378 3.734 1 0 JHAFMM CCOC(=O)[C@@H]1[C@H](c2ccco2)N[C@H](c2ccco2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000045286999 563184114 /nfs/dbraw/zinc/18/41/14/563184114.db2.gz AHANKRVWHIRVSX-JYRKZWEQSA-N -1 1 477.922 3.510 1 0 JHAFMM CN1CCN(c2ccc(-c3ccc(Cn4cc(C(=O)[O-])c(=O)c5cccc(F)c54)cc3)cn2)CC1 ZINC000045352908 563192025 /nfs/dbraw/zinc/19/20/25/563192025.db2.gz FACALLKSBYJZBY-UHFFFAOYSA-N -1 1 472.520 3.701 1 0 JHAFMM Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)sc1C(=O)[O-] ZINC000003654626 562927659 /nfs/dbraw/zinc/92/76/59/562927659.db2.gz DQDZZXKMHJAUQM-UHFFFAOYSA-N -1 1 451.547 3.626 1 0 JHAFMM CC(C)N(c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2-c1ccc(N2CCN(C)CC2)cn1)C(C)C ZINC000013002389 562961204 /nfs/dbraw/zinc/96/12/04/562961204.db2.gz DNKDYDFQJRKRIG-UHFFFAOYSA-N -1 1 481.572 3.598 1 0 JHAFMM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@@H]2c2nn[n-]n2)cc1 ZINC000026574839 563030303 /nfs/dbraw/zinc/03/03/03/563030303.db2.gz JKCBHCHDWISWIV-QPPBQGQZSA-N -1 1 492.587 3.676 1 0 JHAFMM O=C([O-])c1cccc(O)c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1 ZINC000026578273 563031093 /nfs/dbraw/zinc/03/10/93/563031093.db2.gz IDYKIRFVJVFVPN-UNMCSNQZSA-N -1 1 489.480 3.535 1 0 JHAFMM O=[P@]([O-])(O)CCn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028137943 563057737 /nfs/dbraw/zinc/05/77/37/563057737.db2.gz LSMLJBMSLNKFNQ-UHFFFAOYSA-N -1 1 452.444 3.638 1 0 JHAFMM COC(=O)c1cnc([N-]c2nc([C@@H](N)COCc3ccccc3)cs2)nc1C(F)(F)F ZINC000061907242 563210610 /nfs/dbraw/zinc/21/06/10/563210610.db2.gz ITEBBWDRRDPIDO-ZDUSSCGKSA-N -1 1 453.446 3.699 3 0 JHAFMM COC(=O)c1cnc([N-]c2nc([C@H](N)COCc3ccccc3)cs2)nc1C(F)(F)F ZINC000061907241 563210614 /nfs/dbraw/zinc/21/06/14/563210614.db2.gz ITEBBWDRRDPIDO-CYBMUJFWSA-N -1 1 453.446 3.699 3 0 JHAFMM CC(C)CC(=O)NC([N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001645400 562922261 /nfs/dbraw/zinc/92/22/61/562922261.db2.gz CPAKZZASGNMFCD-UHFFFAOYSA-N -1 1 499.437 3.673 1 0 JHAFMM O=C([O-])C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2 ZINC000003962019 562931087 /nfs/dbraw/zinc/93/10/87/562931087.db2.gz PRTDUHZCDXSBIZ-KRWDZBQOSA-N -1 1 450.495 3.528 1 0 JHAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC ZINC000013493390 562970343 /nfs/dbraw/zinc/97/03/43/562970343.db2.gz DNINPOWJJPWIQI-NTEUORMPSA-N -1 1 453.520 3.739 1 0 JHAFMM O=C([O-])C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2 ZINC000013976937 563005078 /nfs/dbraw/zinc/00/50/78/563005078.db2.gz PRTDUHZCDXSBIZ-QGZVFWFLSA-N -1 1 450.495 3.528 1 0 JHAFMM Cc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956872 563007809 /nfs/dbraw/zinc/00/78/09/563007809.db2.gz WNBXSHDGFJUTNR-KRWDZBQOSA-N -1 1 458.474 3.838 1 0 JHAFMM COc1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)cc1 ZINC000014957075 563007924 /nfs/dbraw/zinc/00/79/24/563007924.db2.gz XSPQZTPEIVTUKK-QGZVFWFLSA-N -1 1 474.473 3.538 1 0 JHAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)c1ccccc1C)C(C)(C)C)C(=O)[O-] ZINC000028388935 563063385 /nfs/dbraw/zinc/06/33/85/563063385.db2.gz WABDMPFDIFLBNY-QSTMGXEESA-N -1 1 473.658 3.645 1 0 JHAFMM Cc1c2c([O-])cc(O)cc2oc(=O)c1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000045374260 563194079 /nfs/dbraw/zinc/19/40/79/563194079.db2.gz KSYPZUSWGPINBF-UHFFFAOYSA-N -1 1 479.411 3.765 1 0 JHAFMM CC(C)C[C@H](NC(=O)Cn1ccc2cc(NS(=O)(=O)c3cccc4cccnc43)ccc21)C(=O)[O-] ZINC000035262510 563119621 /nfs/dbraw/zinc/11/96/21/563119621.db2.gz WGDMUSXHIZFYNM-FQEVSTJZSA-N -1 1 494.573 3.606 1 0 JHAFMM CCNC(=O)c1ccc(Oc2cccc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000045319145 563187846 /nfs/dbraw/zinc/18/78/46/563187846.db2.gz JMXZKNGEIWCMJY-UHFFFAOYSA-N -1 1 468.531 3.965 1 0 JHAFMM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CN)cc2-c2ccc(CC(C)C)cc2)c1C ZINC000013782459 562992554 /nfs/dbraw/zinc/99/25/54/562992554.db2.gz PXNZUHVECWMTOA-UHFFFAOYSA-N -1 1 456.568 3.855 1 0 JHAFMM O=C([O-])[C@@H]1CN(CCC[P@@](=O)([O-])O)CC[NH+]1CCCCC(c1ccccc1)c1ccccc1 ZINC000026737127 563034543 /nfs/dbraw/zinc/03/45/43/563034543.db2.gz PLTCUGUYCFUEDX-DEOSSOPVSA-N -1 1 474.538 3.627 1 0 JHAFMM O=C([O-])[C@@H]1CN(CCCP(=O)([O-])O)CC[N@@H+]1CCCCC(c1ccccc1)c1ccccc1 ZINC000026737127 563034544 /nfs/dbraw/zinc/03/45/44/563034544.db2.gz PLTCUGUYCFUEDX-DEOSSOPVSA-N -1 1 474.538 3.627 1 0 JHAFMM O=C([O-])[C@@H]1CN(CCCP(=O)([O-])O)CC[N@H+]1CCCCC(c1ccccc1)c1ccccc1 ZINC000026737127 563034545 /nfs/dbraw/zinc/03/45/45/563034545.db2.gz PLTCUGUYCFUEDX-DEOSSOPVSA-N -1 1 474.538 3.627 1 0 JHAFMM CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)[O-] ZINC000026973640 563038459 /nfs/dbraw/zinc/03/84/59/563038459.db2.gz JUASDDPTEREPES-VJBWXMMDSA-N -1 1 453.583 3.610 1 0 JHAFMM O=C(Nc1cccc2c1O[C@@H](c1nn[n-]n1)CO2)c1ccc(OCCCc2ccccc2)cc1 ZINC000028009342 563054741 /nfs/dbraw/zinc/05/47/41/563054741.db2.gz PICBIHJXRQGHJG-JOCHJYFZSA-N -1 1 457.490 3.976 1 0 JHAFMM CCOC(=O)c1c2cc([O-])c3nc(C)c(C)nc3c2n(Cc2ccccc2)c1CN1CCOCC1 ZINC000031908898 563109171 /nfs/dbraw/zinc/10/91/71/563109171.db2.gz WGRGAEMKXAQUEJ-UHFFFAOYSA-N -1 1 474.561 3.964 1 0 JHAFMM O=C([O-])c1cccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 ZINC000040865800 563151056 /nfs/dbraw/zinc/15/10/56/563151056.db2.gz GQMXJQWDXBFCHC-DEOSSOPVSA-N -1 1 485.378 3.734 1 0 JHAFMM COc1cc2cc(C(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)c(=O)oc2cc1OC ZINC000049053985 563200354 /nfs/dbraw/zinc/20/03/54/563200354.db2.gz WKTVOGOVFGNXGZ-UHFFFAOYSA-N -1 1 465.483 3.842 1 0 JHAFMM CN(C[C@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CC[C@@H]1CCc2cc3c(nc2C1)NCCC3 ZINC000013860645 563002290 /nfs/dbraw/zinc/00/22/90/563002290.db2.gz ZBPWDXMZTZUZSY-JTSKRJEESA-N -1 1 463.578 3.587 1 0 JHAFMM O=C([O-])[C@H](CNC(=O)CCCCc1nc2c(cc1C1CC1)CCCN2)c1ccc2c(c1)OCC2 ZINC000013860637 563002303 /nfs/dbraw/zinc/00/23/03/563002303.db2.gz ITHSUPJAQZZIJZ-JOCHJYFZSA-N -1 1 463.578 3.949 1 0 JHAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4O)c3O)[nH]c2c1 ZINC000014956764 563007642 /nfs/dbraw/zinc/00/76/42/563007642.db2.gz QHNWGYJBPWRWJW-ZDUSSCGKSA-N -1 1 494.891 3.888 1 0 JHAFMM Cc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000014957042 563007859 /nfs/dbraw/zinc/00/78/59/563007859.db2.gz LLJXUBIQRITYHZ-INIZCTEOSA-N -1 1 458.474 3.838 1 0 JHAFMM CCOC(=O)C1=C(COCc2nn[n-]n2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026467902 563027822 /nfs/dbraw/zinc/02/78/22/563027822.db2.gz GRXBARICDYAKCL-TXCMAPRMSA-N -1 1 482.324 3.515 1 0 JHAFMM COc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000036242967 563124862 /nfs/dbraw/zinc/12/48/62/563124862.db2.gz ZINRKMQKYFVMPO-QGZVFWFLSA-N -1 1 474.473 3.538 1 0 JHAFMM COc1cc2cc(C(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)c(=O)oc2cc1O ZINC000049055378 563200575 /nfs/dbraw/zinc/20/05/75/563200575.db2.gz IQYSVUUSYGWXSV-UHFFFAOYSA-N -1 1 451.456 3.539 1 0 JHAFMM O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@H+](CCc1ccccc1OCc1ccccc1)C2 ZINC000013491488 562969513 /nfs/dbraw/zinc/96/95/13/562969513.db2.gz HFHGNAQLYYZODG-UHFFFAOYSA-N -1 1 480.542 3.649 1 0 JHAFMM O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013725934 562984806 /nfs/dbraw/zinc/98/48/06/562984806.db2.gz FXKYYSGBQMYTEJ-UHFFFAOYSA-N -1 1 499.493 3.931 1 0 JHAFMM CN(C[C@@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CC[C@H]1CCc2cc3c(nc2C1)NCCC3 ZINC000013860646 563002279 /nfs/dbraw/zinc/00/22/79/563002279.db2.gz ZBPWDXMZTZUZSY-VGOFRKELSA-N -1 1 463.578 3.587 1 0 JHAFMM CC(=O)c1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956856 563007847 /nfs/dbraw/zinc/00/78/47/563007847.db2.gz YZJXJVFIOXDWAC-SFHVURJKSA-N -1 1 486.484 3.732 1 0 JHAFMM C[N@@H+]1CCC[C@H]1CCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964496 563008737 /nfs/dbraw/zinc/00/87/37/563008737.db2.gz RYNPLYXLRUHYEL-SFHVURJKSA-N -1 1 457.596 3.961 1 0 JHAFMM C[N@H+]1CCC[C@H]1CCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964496 563008739 /nfs/dbraw/zinc/00/87/39/563008739.db2.gz RYNPLYXLRUHYEL-SFHVURJKSA-N -1 1 457.596 3.961 1 0 JHAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(N)n(-c4cccc(N(C)C)c4)n3)cc2)cc1 ZINC000026380145 563026617 /nfs/dbraw/zinc/02/66/17/563026617.db2.gz IUMCSZISIJSKMT-UHFFFAOYSA-N -1 1 463.563 3.997 1 0 JHAFMM O=C([O-])C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1 ZINC000012478558 562960231 /nfs/dbraw/zinc/96/02/31/562960231.db2.gz LYAGCOHJKRAPFL-IBGZPJMESA-N -1 1 468.497 3.890 3 0 JHAFMM C[NH+](C)CCSc1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964739 563008911 /nfs/dbraw/zinc/00/89/11/563008911.db2.gz PYHCWGYQUDDIIH-UHFFFAOYSA-N -1 1 452.573 3.857 1 0 JHAFMM CCc1ccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 ZINC000026493515 563028555 /nfs/dbraw/zinc/02/85/55/563028555.db2.gz PXKAFPXSNMQDMU-YGOYIFOWSA-N -1 1 467.610 3.783 1 0 JHAFMM CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(N)=O)c2)c1 ZINC000040936358 563158072 /nfs/dbraw/zinc/15/80/72/563158072.db2.gz IMTBCRKFPTWXLU-UHFFFAOYSA-N -1 1 454.620 3.540 1 0 JHAFMM COc1ccc(Cl)cc1-n1c2nc(SCC(=O)NC[C@@H]3CCCO3)[n-]c(=O)c2sc1=S ZINC000008602408 562945836 /nfs/dbraw/zinc/94/58/36/562945836.db2.gz ZBRZFDLGEZGKKO-NSHDSACASA-N -1 1 499.039 3.554 3 0 JHAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)[nH]c2c1 ZINC000012501046 562960389 /nfs/dbraw/zinc/96/03/89/562960389.db2.gz XCOFROALSAFROV-AWEZNQCLSA-N -1 1 462.437 3.669 1 0 JHAFMM O=C([O-])c1cccc(O)c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1 ZINC000013474181 562966661 /nfs/dbraw/zinc/96/66/61/562966661.db2.gz IDYKIRFVJVFVPN-IFMALSPDSA-N -1 1 489.480 3.535 1 0 JHAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(Cl)cc1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026485001 563028283 /nfs/dbraw/zinc/02/82/83/563028283.db2.gz ATHLMNGFZTVPSA-WTNAPCKOSA-N -1 1 474.001 3.874 1 0 JHAFMM Cc1cc(C(F)(F)F)cc(-n2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3[S-])nc2N)n1 ZINC000008651893 562948506 /nfs/dbraw/zinc/94/85/06/562948506.db2.gz PKUWAADOJBXUKE-UHFFFAOYSA-N -1 1 478.909 3.623 1 0 JHAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2C(=O)[O-])c1Br ZINC000013815614 562996347 /nfs/dbraw/zinc/99/63/47/562996347.db2.gz ZBFZAVXSCOSZFU-UHFFFAOYSA-N -1 1 486.325 3.558 1 0 JHAFMM O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)OCc1c(-c2ccccc2)no[n+]1[O-] ZINC000040891656 563153078 /nfs/dbraw/zinc/15/30/78/563153078.db2.gz HNJJFOAMCSHSLO-UHFFFAOYSA-N -1 1 486.436 3.576 1 0 JHAFMM O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)OCc1c(-c2ccccc2)no[n+]1[O-] ZINC000040891656 563153079 /nfs/dbraw/zinc/15/30/79/563153079.db2.gz HNJJFOAMCSHSLO-UHFFFAOYSA-N -1 1 486.436 3.576 1 0 JHAFMM CCNC(=O)c1ccc(Oc2cccc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000045255968 563182645 /nfs/dbraw/zinc/18/26/45/563182645.db2.gz MUKGFOVFTPVXOY-UHFFFAOYSA-N -1 1 454.504 3.657 1 0 JHAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)[nH]c2c1 ZINC000002047583 562924644 /nfs/dbraw/zinc/92/46/44/562924644.db2.gz XCOFROALSAFROV-CQSZACIVSA-N -1 1 462.437 3.669 1 0 in-vivo JHAFMM COc1ccc(Cl)cc1-n1c2nc(SCC(=O)NC[C@H]3CCCO3)[n-]c(=O)c2sc1=S ZINC000008602409 562945849 /nfs/dbraw/zinc/94/58/49/562945849.db2.gz ZBRZFDLGEZGKKO-LLVKDONJSA-N -1 1 499.039 3.554 3 0 JHAFMM Cc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000014955481 563007389 /nfs/dbraw/zinc/00/73/89/563007389.db2.gz LLJXUBIQRITYHZ-MRXNPFEDSA-N -1 1 458.474 3.838 1 0 JHAFMM Cc1ccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1C ZINC000026492254 563028488 /nfs/dbraw/zinc/02/84/88/563028488.db2.gz KCVCZNALVNWOCE-QDSKXPNFSA-N -1 1 467.610 3.837 1 0 JHAFMM O=C([O-])[C@H]1CN(CCC[P@@](=O)([O-])O)CC[NH+]1CCCCC(c1ccccc1)c1ccccc1 ZINC000026737132 563034504 /nfs/dbraw/zinc/03/45/04/563034504.db2.gz PLTCUGUYCFUEDX-XMMPIXPASA-N -1 1 474.538 3.627 1 0 JHAFMM O=C([O-])[C@H]1CN(CCCP(=O)([O-])O)CC[N@@H+]1CCCCC(c1ccccc1)c1ccccc1 ZINC000026737132 563034505 /nfs/dbraw/zinc/03/45/05/563034505.db2.gz PLTCUGUYCFUEDX-XMMPIXPASA-N -1 1 474.538 3.627 1 0 JHAFMM O=C([O-])[C@H]1CN(CCCP(=O)([O-])O)CC[N@H+]1CCCCC(c1ccccc1)c1ccccc1 ZINC000026737132 563034506 /nfs/dbraw/zinc/03/45/06/563034506.db2.gz PLTCUGUYCFUEDX-XMMPIXPASA-N -1 1 474.538 3.627 1 0 JHAFMM CC(C)=CCc1c(O)c2c(cc1[C@@H]1CC(=O)c3c(O)cc([O-])cc3O1)[C@H](O)[C@H](O)C(C)(C)O2 ZINC000040862311 563150301 /nfs/dbraw/zinc/15/03/01/563150301.db2.gz CNJVHHYFXJIZHZ-OEOAZWSVSA-N -1 1 456.491 3.584 1 0 JHAFMM O=C([O-])c1ccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)cc1 ZINC000040972732 563161391 /nfs/dbraw/zinc/16/13/91/563161391.db2.gz UPVYFHOSLXYKOX-XMMPIXPASA-N -1 1 485.378 3.734 1 0 JHAFMM CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000009986376 562957034 /nfs/dbraw/zinc/95/70/34/562957034.db2.gz WXHVYDHATWNTHT-UHFFFAOYSA-N -1 1 457.939 3.852 3 0 JHAFMM CCOC(=O)C1=C(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[N-]c2ccccc2N=C1CC ZINC000013637679 562980015 /nfs/dbraw/zinc/98/00/15/562980015.db2.gz VPFVTZWTZBPLLF-UHFFFAOYSA-N -1 1 496.589 3.584 1 0 JHAFMM COc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O ZINC000014956963 563007797 /nfs/dbraw/zinc/00/77/97/563007797.db2.gz HVNXYZZCSQONQC-HNNXBMFYSA-N -1 1 474.473 3.538 1 0 JHAFMM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@H]2c2nn[n-]n2)cc1 ZINC000026574841 563030324 /nfs/dbraw/zinc/03/03/24/563030324.db2.gz JKCBHCHDWISWIV-XUZZJYLKSA-N -1 1 492.587 3.676 1 0 JHAFMM CC(C)=CCc1c(O)c2c(cc1[C@@H]1CC(=O)c3c(O)cc([O-])cc3O1)[C@@H](O)[C@H](O)C(C)(C)O2 ZINC000040862307 563150305 /nfs/dbraw/zinc/15/03/05/563150305.db2.gz CNJVHHYFXJIZHZ-ANJVHQHFSA-N -1 1 456.491 3.584 1 0 JHAFMM CNC(=O)CN1CCc2c(=O)oc3cc([C@@H](C)CCCc4ccc(F)cc4)cc([O-])c3c2C1 ZINC000013455719 562965062 /nfs/dbraw/zinc/96/50/62/562965062.db2.gz JSKOLLYLFSHEOS-INIZCTEOSA-N -1 1 452.526 3.868 1 0 JHAFMM Cc1ccnc(NCCCCC(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(Cl)c2)c1 ZINC000013472615 562966028 /nfs/dbraw/zinc/96/60/28/562966028.db2.gz ZXXBSSKQLMNDPX-GOSISDBHSA-N -1 1 481.380 3.727 1 0 JHAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4O)c3O)[nH]c2c1 ZINC000014956760 563007581 /nfs/dbraw/zinc/00/75/81/563007581.db2.gz QHNWGYJBPWRWJW-CYBMUJFWSA-N -1 1 494.891 3.888 1 0 JHAFMM CS(=O)(=O)[N-]c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 ZINC000028951777 563087306 /nfs/dbraw/zinc/08/73/06/563087306.db2.gz YZNNUIOSLHHWJF-UHFFFAOYSA-N -1 1 476.461 3.639 1 0 JHAFMM CC(C)=CCOc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2c1OC(C)(C)[C@H](O)[C@H]2O ZINC000014708782 519439412 /nfs/dbraw/zinc/43/94/12/519439412.db2.gz LNFRDRVVARCALE-JKFKMHIGSA-N -1 1 456.491 3.715 1 0 JHAFMM CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)[O-] ZINC000001550226 562921189 /nfs/dbraw/zinc/92/11/89/562921189.db2.gz KULAYTGUTXCHSV-QFIPXVFZSA-N -1 1 452.580 3.611 1 0 JHAFMM CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)[N-]c2ccccc2N=C1CC ZINC000006498457 562937306 /nfs/dbraw/zinc/93/73/06/562937306.db2.gz BSNUDNNCVIIIGF-UHFFFAOYSA-N -1 1 496.589 3.584 1 0 JHAFMM O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@H+](CCc1ccc(-c3ccccc3)cc1)C2 ZINC000013491486 562969504 /nfs/dbraw/zinc/96/95/04/562969504.db2.gz OZDQHYCOGCUVHI-UHFFFAOYSA-N -1 1 450.516 3.737 1 0 JHAFMM O=C([O-])[C@@H](CNC(=O)CCCCc1nc2c(cc1C1CC1)CCCN2)c1ccc2c(c1)OCC2 ZINC000013860636 563002286 /nfs/dbraw/zinc/00/22/86/563002286.db2.gz ITHSUPJAQZZIJZ-QFIPXVFZSA-N -1 1 463.578 3.949 1 0 JHAFMM Cc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956868 563007837 /nfs/dbraw/zinc/00/78/37/563007837.db2.gz WNBXSHDGFJUTNR-QGZVFWFLSA-N -1 1 458.474 3.838 1 0 JHAFMM C[NH+]1CCC(CNc2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1 ZINC000014964661 563008759 /nfs/dbraw/zinc/00/87/59/563008759.db2.gz VLHRPPHNEVNCLA-UHFFFAOYSA-N -1 1 457.596 3.818 1 0 JHAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCC[C@H]2CCC[N@@H+]2C)c(C(=O)[O-])c1OC ZINC000014965131 563009082 /nfs/dbraw/zinc/00/90/82/563009082.db2.gz HWYFGXPGWZCSJI-QGZVFWFLSA-N -1 1 461.584 3.653 1 0 JHAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCC[C@H]2CCC[N@H+]2C)c(C(=O)[O-])c1OC ZINC000014965131 563009083 /nfs/dbraw/zinc/00/90/83/563009083.db2.gz HWYFGXPGWZCSJI-QGZVFWFLSA-N -1 1 461.584 3.653 1 0 JHAFMM CC(C)c1nc(Nc2ccon2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000014978008 563010718 /nfs/dbraw/zinc/01/07/18/563010718.db2.gz KTZCMSGWDSHEMY-NXVGNOFTSA-N -1 1 456.474 3.738 1 0 JHAFMM CC(C)=CCc1c(O)c2c(cc1[C@@H]1CC(=O)c3c(O)cc([O-])cc3O1)[C@H](O)[C@@H](O)C(C)(C)O2 ZINC000040862309 563150307 /nfs/dbraw/zinc/15/03/07/563150307.db2.gz CNJVHHYFXJIZHZ-JKFKMHIGSA-N -1 1 456.491 3.584 1 0 JHAFMM O=C([O-])c1ccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)cc1 ZINC000040972734 563161377 /nfs/dbraw/zinc/16/13/77/563161377.db2.gz UPVYFHOSLXYKOX-DEOSSOPVSA-N -1 1 485.378 3.734 1 0 JHAFMM