smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCc1cccc(O)c1C1=N[C@@H]([C@@H]2SC[C@@H]([C@@H](O)C(C)(C)C(=O)[O-])[N@@H+]2C)CS1 ZINC000014415509 560221291 /nfs/dbraw/zinc/22/12/91/560221291.db2.gz QZBCDLLHQSDFIG-ZEVBXJOLSA-N 0 2 466.669 3.832 1 0 in-vitro JHAFLN CCCCCc1cccc(O)c1C1=N[C@@H]([C@@H]2SC[C@@H]([C@@H](O)C(C)(C)C(=O)[O-])[N@H+]2C)CS1 ZINC000014415509 560221292 /nfs/dbraw/zinc/22/12/92/560221292.db2.gz QZBCDLLHQSDFIG-ZEVBXJOLSA-N 0 2 466.669 3.832 1 0 in-vitro JHAFLN CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000003929315 562930065 /nfs/dbraw/zinc/93/00/65/562930065.db2.gz TZEKAHPPDSJJMA-KRWDZBQOSA-N 0 2 452.454 3.928 1 0 JHAFLN CCOP(=O)(C[NH2+][C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])OCC ZINC000013734508 562985669 /nfs/dbraw/zinc/98/56/69/562985669.db2.gz SUFFPAPPSXNKNZ-NRFANRHFSA-N 0 2 462.483 3.669 1 0 JHAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccc(OC)cc1S)CC(C)C ZINC000013888806 563004282 /nfs/dbraw/zinc/00/42/82/563004282.db2.gz KWTPIAKKBWNUQT-KNQAVFIVSA-N 0 2 458.624 3.671 1 0 JHAFLN O=C([O-])C[C@@H](CCC1CCN(C(=O)Cc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028365716 563061966 /nfs/dbraw/zinc/06/19/66/563061966.db2.gz UTZKZXUOMXIIQE-OAQYLSRUSA-N 0 2 479.577 3.988 1 0 JHAFLN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCOc1cc(C)[nH+]c2ccccc21 ZINC000028706720 563075639 /nfs/dbraw/zinc/07/56/39/563075639.db2.gz VHLJKBLSYDFWIN-HSZRJFAPSA-N 0 2 463.490 3.722 1 0 JHAFLN CCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@](O)(CC(=O)[O-])CCCC2 ZINC000029342545 563101159 /nfs/dbraw/zinc/10/11/59/563101159.db2.gz CYNYOKRAMQHBKF-AREMUKBSSA-N 0 2 472.549 3.730 1 0 JHAFLN C[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000043198289 563168428 /nfs/dbraw/zinc/16/84/28/563168428.db2.gz KFFOBIKURBWNOM-UHFFFAOYSA-N 0 2 490.994 3.726 1 0 JHAFLN C[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000043198289 563168430 /nfs/dbraw/zinc/16/84/30/563168430.db2.gz KFFOBIKURBWNOM-UHFFFAOYSA-N 0 2 490.994 3.726 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc2)cc1Cl ZINC000049055527 563200594 /nfs/dbraw/zinc/20/05/94/563200594.db2.gz HZVGZOQMJPNOFO-NRFANRHFSA-N 0 2 457.891 3.918 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)cc2)cc1Cl ZINC000049055527 563200596 /nfs/dbraw/zinc/20/05/96/563200596.db2.gz HZVGZOQMJPNOFO-NRFANRHFSA-N 0 2 457.891 3.918 1 0 JHAFLN CCCCOc1cc(F)c(-c2ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc2)cc1F ZINC000049055510 563200604 /nfs/dbraw/zinc/20/06/04/563200604.db2.gz SPYWTTPKTMFRKZ-NRFANRHFSA-N 0 2 459.426 3.542 1 0 JHAFLN CCCCOc1cc(F)c(-c2ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)cc2)cc1F ZINC000049055510 563200605 /nfs/dbraw/zinc/20/06/05/563200605.db2.gz SPYWTTPKTMFRKZ-NRFANRHFSA-N 0 2 459.426 3.542 1 0 JHAFLN CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000001486391 562920230 /nfs/dbraw/zinc/92/02/30/562920230.db2.gz TZEKAHPPDSJJMA-QGZVFWFLSA-N 0 2 452.454 3.928 1 0 JHAFLN C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(c2ccccc2)C5)CC1 ZINC000013600102 562978252 /nfs/dbraw/zinc/97/82/52/562978252.db2.gz SJNNSUBLVMRRRE-UHFFFAOYSA-N 0 2 464.522 3.755 1 0 JHAFLN C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@H](c3ccc(F)cc3F)S2)CC1 ZINC000027525015 563045501 /nfs/dbraw/zinc/04/55/01/563045501.db2.gz HHVRCNXDTGNIMZ-FQEVSTJZSA-N 0 2 461.465 3.521 1 0 JHAFLN CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC ZINC000003010322 194203935 /nfs/dbraw/zinc/20/39/35/194203935.db2.gz QDSTURWSYINNOG-UHFFFAOYSA-N 0 2 453.564 3.831 1 0 JHAFLN O=C([O-])c1cn(C2CC2)c2c(cc(F)c(N3CCN(c4cccc[nH+]4)CC3)c2C(F)(F)F)c1=O ZINC000000836915 562919190 /nfs/dbraw/zinc/91/91/90/562919190.db2.gz GRJJETOERCNXLN-UHFFFAOYSA-N 0 2 476.430 3.914 1 0 JHAFLN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1[C@@H](O)CC(=O)[O-] ZINC000013832855 563000117 /nfs/dbraw/zinc/00/01/17/563000117.db2.gz BLZJUMPWQGMUEQ-QFIPXVFZSA-N 0 2 458.522 3.853 1 0 JHAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(OC)c1S)CC(C)C ZINC000013888805 563004278 /nfs/dbraw/zinc/00/42/78/563004278.db2.gz ZRAVEDCBYCDDKB-CTNGQTDRSA-N 0 2 458.624 3.671 1 0 JHAFLN O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccccc1)C(F)(F)F ZINC000017258729 563014005 /nfs/dbraw/zinc/01/40/05/563014005.db2.gz KFUBHBIVZQKSHE-NRFANRHFSA-N 0 2 458.436 3.994 1 0 JHAFLN O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1 ZINC000028385956 563063319 /nfs/dbraw/zinc/06/33/19/563063319.db2.gz XPCUCEYCQAAQCL-OAQYLSRUSA-N 0 2 465.550 3.598 1 0 JHAFLN Cc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c1CC(=O)NCc1cc[nH+]c(N)c1 ZINC000028570198 563070702 /nfs/dbraw/zinc/07/07/02/563070702.db2.gz RXPVADHBCMNBEO-UHFFFAOYSA-N 0 2 495.388 3.644 1 0 JHAFLN CN1CCN(c2c(F)c(NCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 ZINC000029396001 563102175 /nfs/dbraw/zinc/10/21/75/563102175.db2.gz JWODVZFUVVPZEC-UHFFFAOYSA-N 0 2 468.504 3.677 1 0 JHAFLN COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000034325207 563113200 /nfs/dbraw/zinc/11/32/00/563113200.db2.gz PONSWFOKRNNNTR-LLVKDONJSA-N 0 2 470.394 3.807 1 0 JHAFLN Nc1ccc(C[C@H](C(=O)[O-])c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)c[nH+]1 ZINC000038255980 563133586 /nfs/dbraw/zinc/13/35/86/563133586.db2.gz XYEGDLRCNCXMHF-QHCPKHFHSA-N 0 2 475.593 3.533 1 0 JHAFLN CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000004522130 562933421 /nfs/dbraw/zinc/93/34/21/562933421.db2.gz MKBWSKAVMHFVBD-MWTRTKDXSA-N 0 2 495.605 3.677 3 0 JHAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000008670839 562949287 /nfs/dbraw/zinc/94/92/87/562949287.db2.gz OCHJQSGPTPSQRW-UHFFFAOYSA-N 0 2 474.970 3.708 3 0 JHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Cc4cccc5ccccc54)CC3)cc21 ZINC000013178744 562961850 /nfs/dbraw/zinc/96/18/50/562961850.db2.gz BQEJEJITHPBQFV-UHFFFAOYSA-N 0 2 487.531 3.903 1 0 JHAFLN CCOC(=O)c1sc(Nc2nc3ncn(CC)c3c(NCc3ccc4c(c3)OCO4)n2)nc1C ZINC000026748802 563035147 /nfs/dbraw/zinc/03/51/47/563035147.db2.gz CCLNHCXXZWFJPO-UHFFFAOYSA-N 0 2 481.538 3.872 1 0 JHAFLN COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 ZINC000027624510 563047339 /nfs/dbraw/zinc/04/73/39/563047339.db2.gz LDKHQPSIPJMXGV-KRWDZBQOSA-N 0 2 452.454 3.581 1 0 JHAFLN Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+][C@H]4Cc5ccccc5CN4)CC3)cc[nH+]c2c1 ZINC000027645530 563048285 /nfs/dbraw/zinc/04/82/85/563048285.db2.gz LPTCMGDBLJZDIZ-MUUNZHRXSA-N 0 2 493.099 3.960 1 0 JHAFLN CC(C)C(=O)N(Cc1ccc(-n2cnnn2)cc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000036184805 563123722 /nfs/dbraw/zinc/12/37/22/563123722.db2.gz DPNWZPPZLOVQNG-UHFFFAOYSA-N 0 2 494.421 3.620 1 0 JHAFLN Nc1ccc(C[C@@H](C(=O)[O-])c2cn(CC[C@@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)c[nH+]1 ZINC000038270005 563133679 /nfs/dbraw/zinc/13/36/79/563133679.db2.gz BJNWWXIWJGTHSF-JTHBVZDNSA-N 0 2 475.593 3.533 1 0 JHAFLN Nc1ccc(C[C@@H](C(=O)[O-])c2cn(CC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)c[nH+]1 ZINC000038270004 563133691 /nfs/dbraw/zinc/13/36/91/563133691.db2.gz BJNWWXIWJGTHSF-FYYLOGMGSA-N 0 2 475.593 3.533 1 0 JHAFLN O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(O[C@@H](CO)CCCO)c21 ZINC000085569432 560069854 /nfs/dbraw/zinc/06/98/54/560069854.db2.gz SQGZGPCAKBNMCX-HXUWFJFHSA-N 0 2 478.497 3.680 1 0 biogenic,in-vitro JHAFLN C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2S[C@H](c2ccc(F)cc2)C4)CC1 ZINC000027098844 563039846 /nfs/dbraw/zinc/03/98/46/563039846.db2.gz CCBRZLUMKQELMD-SFHVURJKSA-N 0 2 457.502 3.577 1 0 JHAFLN O=C([O-])C[C@@H]1Cc2ccc(OCCCNc3cccc[nH+]3)cc2CN(CC(F)(F)F)C1=O ZINC000004392639 562933233 /nfs/dbraw/zinc/93/32/33/562933233.db2.gz PVDGZHKJXXVONO-INIZCTEOSA-N 0 2 451.445 3.501 1 0 JHAFLN COc1ccccc1N1CC[NH+](CCn2c([O-])nc3cc(-c4ccccc4Cl)[nH]c3c2=O)CC1 ZINC000013641886 562980263 /nfs/dbraw/zinc/98/02/63/562980263.db2.gz HBDNHWVEDVQHEJ-UHFFFAOYSA-N 0 2 479.968 3.581 1 0 JHAFLN CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2c[nH+]cn2C)cc1-c1ccccc1C)C(=O)[O-] ZINC000027518465 563044605 /nfs/dbraw/zinc/04/46/05/563044605.db2.gz DDTGELIOCFLYLI-QFIPXVFZSA-N 0 2 480.590 3.513 1 0 JHAFLN COc1c(N2CC[N@H+](C)[C@@H](c3ccccc3)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000029123321 563094265 /nfs/dbraw/zinc/09/42/65/563094265.db2.gz RIUGPWCSHMQPQA-HXUWFJFHSA-N 0 2 451.498 3.675 1 0 JHAFLN COc1c(N2CC[N@@H+](C)[C@@H](c3ccccc3)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000029123321 563094266 /nfs/dbraw/zinc/09/42/66/563094266.db2.gz RIUGPWCSHMQPQA-HXUWFJFHSA-N 0 2 451.498 3.675 1 0 JHAFLN Nc1ccc(C[C@H](C(=O)[O-])c2cn(CC[C@@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)c[nH+]1 ZINC000038270007 563133677 /nfs/dbraw/zinc/13/36/77/563133677.db2.gz BJNWWXIWJGTHSF-GMAHTHKFSA-N 0 2 475.593 3.533 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049070879 563201232 /nfs/dbraw/zinc/20/12/32/563201232.db2.gz MBOCUUIWHKYNAC-NRFANRHFSA-N 0 2 457.891 3.918 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049070879 563201233 /nfs/dbraw/zinc/20/12/33/563201233.db2.gz MBOCUUIWHKYNAC-NRFANRHFSA-N 0 2 457.891 3.918 1 0 JHAFLN COc1ccccc1N1CC[NH+](CCn2c([O-])nc3cc(-c4cccc(Cl)c4)[nH]c3c2=O)CC1 ZINC000013641892 562980309 /nfs/dbraw/zinc/98/03/09/562980309.db2.gz XLQSBZDIAONQNW-UHFFFAOYSA-N 0 2 479.968 3.581 1 0 JHAFLN O=C([O-])c1cn(C2CC2)c2c(cc(F)c(N3CCN(c4cccc[nH+]4)CC3)c2C(F)F)c1=O ZINC000027848664 563051768 /nfs/dbraw/zinc/05/17/68/563051768.db2.gz WNHMYEHPTPIPJB-UHFFFAOYSA-N 0 2 458.440 3.833 1 0 JHAFLN Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2CO)OCO3)c1Br ZINC000028019861 563055246 /nfs/dbraw/zinc/05/52/46/563055246.db2.gz MEXKFSLYKSJPDY-NSCUHMNNSA-N 0 2 499.364 3.999 1 0 JHAFLN Nc1ccc(C[C@H](C(=O)[O-])c2cn(CC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)c[nH+]1 ZINC000038270006 563133670 /nfs/dbraw/zinc/13/36/70/563133670.db2.gz BJNWWXIWJGTHSF-GGAORHGYSA-N 0 2 475.593 3.533 1 0 JHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3cccs3)cc2)cc1 ZINC000040402963 563139606 /nfs/dbraw/zinc/13/96/06/563139606.db2.gz ZNOXQVCFFIUBDB-QFIPXVFZSA-N 0 2 476.491 3.802 1 0 JHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3cccs3)cc2)cc1 ZINC000040402963 563139608 /nfs/dbraw/zinc/13/96/08/563139608.db2.gz ZNOXQVCFFIUBDB-QFIPXVFZSA-N 0 2 476.491 3.802 1 0 JHAFLN Cc1oc(-c2ccccc2)nc1CCS(=O)(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000003798430 562928366 /nfs/dbraw/zinc/92/83/66/562928366.db2.gz GHYJSYDYMARCNC-IBGZPJMESA-N 0 2 456.545 3.561 1 0 JHAFLN COc1ccc(C(c2c(O)c3ccccc3n(C)c2=O)c2c(O)c3ccccc3n(C)c2=O)cc1 ZINC000005810341 562934864 /nfs/dbraw/zinc/93/48/64/562934864.db2.gz SLKUMQAVNHTONZ-UHFFFAOYSA-N 0 2 468.509 3.990 1 0 JHAFLN O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O ZINC000013487255 562967683 /nfs/dbraw/zinc/96/76/83/562967683.db2.gz ZTEALGGSHRFOOF-UHFFFAOYSA-N 0 2 491.331 3.788 1 0 JHAFLN COc1cc([C@H]2Oc3c(cc(-c4cc(O)c5c(=O)cc(O)cc-5o4)cc3O)[C@H]2CO)ccc1O ZINC000014560047 563005958 /nfs/dbraw/zinc/00/59/58/563005958.db2.gz GFENFUMHFBPKMO-OYLFLEFRSA-N 0 2 464.426 3.501 1 0 JHAFLN COc1cc([C@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O)[C@H]2CO)ccc1O ZINC000014560047 563005960 /nfs/dbraw/zinc/00/59/60/563005960.db2.gz GFENFUMHFBPKMO-OYLFLEFRSA-N 0 2 464.426 3.501 1 0 JHAFLN C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2S[C@@H](c2ccc(F)cc2)C4)CC1 ZINC000027098850 563039842 /nfs/dbraw/zinc/03/98/42/563039842.db2.gz CCBRZLUMKQELMD-GOSISDBHSA-N 0 2 457.502 3.577 1 0 JHAFLN Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+][C@@H]4Cc5ccccc5CN4)CC3)cc[nH+]c2c1 ZINC000027645522 563048313 /nfs/dbraw/zinc/04/83/13/563048313.db2.gz LPTCMGDBLJZDIZ-NDEPHWFRSA-N 0 2 493.099 3.960 1 0 JHAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCS(=O)(=O)[O-])c1=O ZINC000028570926 563070942 /nfs/dbraw/zinc/07/09/42/563070942.db2.gz FTBGRYNSBDBXOV-UHFFFAOYSA-N 0 2 470.595 3.915 1 0 JHAFLN CC(=O)Nc1c(F)c(N2CCc3sccc3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 ZINC000028821941 563080862 /nfs/dbraw/zinc/08/08/62/563080862.db2.gz KTLMMKCHKFEXHP-UHFFFAOYSA-N 0 2 459.474 3.895 1 0 JHAFLN C[C@@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(c32)S1 ZINC000003801949 562928528 /nfs/dbraw/zinc/92/85/28/562928528.db2.gz XBGBYSCIQKMONG-CYBMUJFWSA-N 0 2 457.502 3.799 1 0 JHAFLN Cc1c2cc(C(=O)[O-])ccc2n(CCCCNS(=O)(=O)c2ccc(F)cc2)c1Cn1cc[nH+]c1 ZINC000026820709 563035590 /nfs/dbraw/zinc/03/55/90/563035590.db2.gz UEBYZNFFVOZSLH-UHFFFAOYSA-N 0 2 484.553 3.791 1 0 JHAFLN COC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000028822449 563081171 /nfs/dbraw/zinc/08/11/71/563081171.db2.gz OEBNCXMFEGYDGE-SNVBAGLBSA-N 0 2 487.837 3.716 1 0 JHAFLN Cc1ccccc1-c1c[nH+]c(N(C)C)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)[O-] ZINC000034356986 563113186 /nfs/dbraw/zinc/11/31/86/563113186.db2.gz KFIPSMBXBXMGGF-NRFANRHFSA-N 0 2 463.538 3.686 1 0 JHAFLN COC(=O)c1ccccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000035090735 563119129 /nfs/dbraw/zinc/11/91/29/563119129.db2.gz ISZPHEGQKPKOQW-GFCCVEGCSA-N 0 2 452.404 3.668 1 0 JHAFLN O=C([O-])C[C@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1 ZINC000028385950 563063355 /nfs/dbraw/zinc/06/33/55/563063355.db2.gz XPCUCEYCQAAQCL-NRFANRHFSA-N 0 2 465.550 3.598 1 0 JHAFLN C[C@H]1COc2c(N3CCc4ccccc4[C@@H]3C(=O)NC(C)(C)C)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000029126808 563095325 /nfs/dbraw/zinc/09/53/25/563095325.db2.gz PXJWKMOTGJXUDS-LHSJRXKWSA-N 0 2 493.535 3.811 1 0 JHAFLN COc1ccc(CC[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000004383672 562933237 /nfs/dbraw/zinc/93/32/37/562933237.db2.gz LOEYJFJFSQHQDU-QGZVFWFLSA-N 0 2 452.454 3.928 1 0 JHAFLN O=C([O-])C[C@H](NC(=O)CNC(=O)CCCCNc1cccc[nH+]1)c1ccc(-c2ccccc2)cc1 ZINC000013472620 562965984 /nfs/dbraw/zinc/96/59/84/562965984.db2.gz OTRLSMNUUKTGCC-QHCPKHFHSA-N 0 2 474.561 3.779 1 0 JHAFLN COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 ZINC000027624515 563047369 /nfs/dbraw/zinc/04/73/69/563047369.db2.gz LDKHQPSIPJMXGV-QGZVFWFLSA-N 0 2 452.454 3.581 1 0 JHAFLN O=C([O-])c1ccc(Cn2c(=O)n(Cc3[nH+]c4ccccc4n3CCCCO)c3ccccc32)cc1 ZINC000028569944 563070601 /nfs/dbraw/zinc/07/06/01/563070601.db2.gz NEDNUNSDKCQPFA-UHFFFAOYSA-N 0 2 470.529 3.720 1 0 JHAFLN O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(-c5ccccc5)nn4)CC3)c(F)cc2c1=O ZINC000049049501 563199849 /nfs/dbraw/zinc/19/98/49/563199849.db2.gz OLKFORPZMPLVCI-UHFFFAOYSA-N 0 2 474.496 3.669 1 0 JHAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000004001710 562931825 /nfs/dbraw/zinc/93/18/25/562931825.db2.gz QLPNSMOQPWPYDV-UHFFFAOYSA-N 0 2 474.970 3.708 3 0 JHAFLN CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000004522133 562933432 /nfs/dbraw/zinc/93/34/32/562933432.db2.gz MKBWSKAVMHFVBD-WAIKUNEKSA-N 0 2 495.605 3.677 3 0 JHAFLN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1[C@H](O)CC(=O)[O-] ZINC000013832856 563000170 /nfs/dbraw/zinc/00/01/70/563000170.db2.gz BLZJUMPWQGMUEQ-JOCHJYFZSA-N 0 2 458.522 3.853 1 0 JHAFLN O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)n1[nH]c(=O)c2cc(Br)ccc21 ZINC000040423937 563142561 /nfs/dbraw/zinc/14/25/61/563142561.db2.gz ZZTBKFFNMGGMNA-UHFFFAOYSA-N 0 2 498.358 3.944 1 0 JHAFLN Cc1oc(-c2ccccc2)nc1CCS(=O)(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000013887737 563004198 /nfs/dbraw/zinc/00/41/98/563004198.db2.gz GHYJSYDYMARCNC-LJQANCHMSA-N 0 2 456.545 3.561 1 0 JHAFLN COc1cc([C@@H]2Oc3c(cc(-c4cc(O)c5c(=O)cc(O)cc-5o4)cc3O)[C@@H]2CO)ccc1O ZINC000014560038 563005981 /nfs/dbraw/zinc/00/59/81/563005981.db2.gz GFENFUMHFBPKMO-OWJWWREXSA-N 0 2 464.426 3.501 1 0 JHAFLN COc1cc([C@@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O)[C@@H]2CO)ccc1O ZINC000014560038 563005983 /nfs/dbraw/zinc/00/59/83/563005983.db2.gz GFENFUMHFBPKMO-OWJWWREXSA-N 0 2 464.426 3.501 1 0 JHAFLN Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3c(cc2C)OCO3)c1Cl ZINC000026978973 563038571 /nfs/dbraw/zinc/03/85/71/563038571.db2.gz SWOBCLGSVXXLQF-UHFFFAOYSA-N 0 2 454.913 3.961 1 0 JHAFLN CCOCCC1(Oc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028975584 563090146 /nfs/dbraw/zinc/09/01/46/563090146.db2.gz RFQHKNUEBCERKP-UHFFFAOYSA-N 0 2 463.284 3.992 1 0 JHAFLN CSCC[C@H](NC(=O)c1cccc(C[N@H+](CCc2ccccc2)Cc2cnc[nH]2)c1)C(=O)[O-] ZINC000029569482 563107659 /nfs/dbraw/zinc/10/76/59/563107659.db2.gz XWLQXZUXOJDPQY-QHCPKHFHSA-N 0 2 466.607 3.591 1 0 JHAFLN CSCC[C@H](NC(=O)c1cccc(C[N@@H+](CCc2ccccc2)Cc2cnc[nH]2)c1)C(=O)[O-] ZINC000029569482 563107660 /nfs/dbraw/zinc/10/76/60/563107660.db2.gz XWLQXZUXOJDPQY-QHCPKHFHSA-N 0 2 466.607 3.591 1 0 JHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2cccc(-c3ccccc3)c2)cc1 ZINC000040403771 563139800 /nfs/dbraw/zinc/13/98/00/563139800.db2.gz HNUMNOXATVCULK-DEOSSOPVSA-N 0 2 470.462 3.740 1 0 JHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2cccc(-c3ccccc3)c2)cc1 ZINC000040403771 563139802 /nfs/dbraw/zinc/13/98/02/563139802.db2.gz HNUMNOXATVCULK-DEOSSOPVSA-N 0 2 470.462 3.740 1 0 JHAFLN COCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832277 562999630 /nfs/dbraw/zinc/99/96/30/562999630.db2.gz CQVYWHLMVCYJCP-UHFFFAOYSA-N 0 2 454.490 3.819 1 0 JHAFLN C[C@@H]1COc2c(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000029126904 563095363 /nfs/dbraw/zinc/09/53/63/563095363.db2.gz AXECXXADYKFQDU-CYBMUJFWSA-N 0 2 472.900 3.934 1 0 JHAFLN COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)Cl)CC2)c(F)c1 ZINC000035090671 563119105 /nfs/dbraw/zinc/11/91/05/563119105.db2.gz GOGPVMQERCOASV-UHFFFAOYSA-N 0 2 472.822 3.515 1 0 JHAFLN C[C@H]1C[N@H+](Cc2cc(Cl)ccc2OCC(=O)[O-])CCN1C(=O)Cc1cccc(Cl)c1 ZINC000035971793 563121572 /nfs/dbraw/zinc/12/15/72/563121572.db2.gz AKGCSSSQGMHLQE-HNNXBMFYSA-N 0 2 451.350 3.732 1 0 JHAFLN C[C@H]1C[N@@H+](Cc2cc(Cl)ccc2OCC(=O)[O-])CCN1C(=O)Cc1cccc(Cl)c1 ZINC000035971793 563121574 /nfs/dbraw/zinc/12/15/74/563121574.db2.gz AKGCSSSQGMHLQE-HNNXBMFYSA-N 0 2 451.350 3.732 1 0 JHAFLN Nc1ccc(C[C@@H](C(=O)[O-])c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)c[nH+]1 ZINC000038255977 563133557 /nfs/dbraw/zinc/13/35/57/563133557.db2.gz XYEGDLRCNCXMHF-HSZRJFAPSA-N 0 2 475.593 3.533 1 0 JHAFLN C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(Cc2ccccc2)C5)CC1 ZINC000013600104 562978238 /nfs/dbraw/zinc/97/82/38/562978238.db2.gz HSGGXUYMXOBJGQ-UHFFFAOYSA-N 0 2 478.549 3.624 1 0 JHAFLN COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)F)CC1 ZINC000027764409 563051545 /nfs/dbraw/zinc/05/15/45/563051545.db2.gz NTZBALFGRYKYKZ-UHFFFAOYSA-N 0 2 461.440 3.649 1 0 JHAFLN C[C@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(c32)S1 ZINC000001913709 562924203 /nfs/dbraw/zinc/92/42/03/562924203.db2.gz XBGBYSCIQKMONG-ZDUSSCGKSA-N 0 2 457.502 3.799 1 0 JHAFLN Cc1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)c1 ZINC000002618654 562925616 /nfs/dbraw/zinc/92/56/16/562925616.db2.gz YHFIRAATFALRMO-LJQANCHMSA-N 0 2 472.592 3.645 3 0 JHAFLN C[C@H]1COc2c(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000029126905 563095359 /nfs/dbraw/zinc/09/53/59/563095359.db2.gz AXECXXADYKFQDU-ZDUSSCGKSA-N 0 2 472.900 3.934 1 0 JHAFLN CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)[C@@H](O)C2 ZINC000031495582 563108119 /nfs/dbraw/zinc/10/81/19/563108119.db2.gz WZTNWSOEOKNXLK-KRWDZBQOSA-N 0 2 488.533 3.677 1 0 JHAFLN C[C@H]1C[N@H+](Cc2cc(Cl)ccc2OCC(=O)[O-])CCN1C(=O)Cc1ccccc1Cl ZINC000035801651 563120354 /nfs/dbraw/zinc/12/03/54/563120354.db2.gz KVMMUHZNDVGFAI-HNNXBMFYSA-N 0 2 451.350 3.732 1 0 JHAFLN C[C@H]1C[N@@H+](Cc2cc(Cl)ccc2OCC(=O)[O-])CCN1C(=O)Cc1ccccc1Cl ZINC000035801651 563120355 /nfs/dbraw/zinc/12/03/55/563120355.db2.gz KVMMUHZNDVGFAI-HNNXBMFYSA-N 0 2 451.350 3.732 1 0 JHAFLN CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162560 194381635 /nfs/dbraw/zinc/38/16/35/194381635.db2.gz RCYDNKZMUKJSCE-WWGRRREGSA-N 0 2 463.275 3.957 1 0 JHAFLN CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000003333709 562926954 /nfs/dbraw/zinc/92/69/54/562926954.db2.gz MKBWSKAVMHFVBD-QMHKHESXSA-N 0 2 495.605 3.677 3 0 JHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1 ZINC000049070262 563201201 /nfs/dbraw/zinc/20/12/01/563201201.db2.gz KNLPKQCGTFMRRN-VWLOTQADSA-N 0 2 482.473 3.934 1 0 JHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1 ZINC000049070262 563201202 /nfs/dbraw/zinc/20/12/02/563201202.db2.gz KNLPKQCGTFMRRN-VWLOTQADSA-N 0 2 482.473 3.934 1 0 JHAFLN O=C1CCC2(C(=O)NC(=O)NC2=O)N1c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 ZINC000003819197 562929125 /nfs/dbraw/zinc/92/91/25/562929125.db2.gz WKXRIMLOWDOHMN-UHFFFAOYSA-N 0 2 457.442 3.503 1 0 JHAFLN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N(Cc2ccco2)Cc2[nH+]ccn2C)cc1 ZINC000026718511 563033781 /nfs/dbraw/zinc/03/37/81/563033781.db2.gz YNCQXYUROVMBNS-UHFFFAOYSA-N 0 2 464.547 3.965 1 0 JHAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCS(=O)(=O)[O-])c1=O ZINC000028570471 563070757 /nfs/dbraw/zinc/07/07/57/563070757.db2.gz CUEBYEAGHDLCHD-UHFFFAOYSA-N 0 2 456.568 3.525 1 0 JHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1 ZINC000038240519 563133476 /nfs/dbraw/zinc/13/34/76/563133476.db2.gz WJTKHEJZIPMAKN-QHCPKHFHSA-N 0 2 456.435 3.698 1 0 JHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1 ZINC000038240519 563133477 /nfs/dbraw/zinc/13/34/77/563133477.db2.gz WJTKHEJZIPMAKN-QHCPKHFHSA-N 0 2 456.435 3.698 1 0 JHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc21 ZINC000045301111 563185676 /nfs/dbraw/zinc/18/56/76/563185676.db2.gz TUGZOOHLPSSAPG-UHFFFAOYSA-N 0 2 463.465 3.567 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc2)cc1Cl ZINC000049055524 563200585 /nfs/dbraw/zinc/20/05/85/563200585.db2.gz HZVGZOQMJPNOFO-OAQYLSRUSA-N 0 2 457.891 3.918 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)cc2)cc1Cl ZINC000049055524 563200587 /nfs/dbraw/zinc/20/05/87/563200587.db2.gz HZVGZOQMJPNOFO-OAQYLSRUSA-N 0 2 457.891 3.918 1 0 JHAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000013975802 563004958 /nfs/dbraw/zinc/00/49/58/563004958.db2.gz OUOJYIATFPJDBV-OAQYLSRUSA-N 0 2 479.577 3.988 1 0 JHAFLN C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@@H](c3ccc(F)cc3F)S2)CC1 ZINC000027525014 563045481 /nfs/dbraw/zinc/04/54/81/563045481.db2.gz HHVRCNXDTGNIMZ-HXUWFJFHSA-N 0 2 461.465 3.521 1 0 JHAFLN CCOC(=O)c1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 ZINC000028819224 563080421 /nfs/dbraw/zinc/08/04/21/563080421.db2.gz VWGRLWPRRFCGPX-UHFFFAOYSA-N 0 2 483.471 3.790 1 0 JHAFLN C[C@@H]1COc2c(N3CCc4ccccc4[C@@H]3C(=O)NC(C)(C)C)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000029126807 563095337 /nfs/dbraw/zinc/09/53/37/563095337.db2.gz PXJWKMOTGJXUDS-SPLOXXLWSA-N 0 2 493.535 3.811 1 0 JHAFLN COCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000036176298 563123356 /nfs/dbraw/zinc/12/33/56/563123356.db2.gz OXUVMXIUUVNYJO-UHFFFAOYSA-N 0 2 477.608 3.920 1 0 JHAFLN Cn1cc[nH+]c1CS(=O)(=O)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(OCC(=O)[O-])c1 ZINC000042967257 563163839 /nfs/dbraw/zinc/16/38/39/563163839.db2.gz TWMSTAGKFBLOEQ-UHFFFAOYSA-N 0 2 485.606 3.713 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049070877 563201267 /nfs/dbraw/zinc/20/12/67/563201267.db2.gz MBOCUUIWHKYNAC-OAQYLSRUSA-N 0 2 457.891 3.918 1 0 JHAFLN CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)c(Cl)c2)cc1 ZINC000049070877 563201268 /nfs/dbraw/zinc/20/12/68/563201268.db2.gz MBOCUUIWHKYNAC-OAQYLSRUSA-N 0 2 457.891 3.918 1 0 JHAFLN CC(C)CC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001645400 562922262 /nfs/dbraw/zinc/92/22/62/562922262.db2.gz CPAKZZASGNMFCD-UHFFFAOYSA-N 0 2 499.437 3.673 1 0 JHAFLN O=C([O-])C[C@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000003948005 562930451 /nfs/dbraw/zinc/93/04/51/562930451.db2.gz OUOJYIATFPJDBV-NRFANRHFSA-N 0 2 479.577 3.988 1 0 JHAFLN O=C(N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccccc1)C(F)(F)F ZINC000013002404 562961184 /nfs/dbraw/zinc/96/11/84/562961184.db2.gz KFUBHBIVZQKSHE-OAQYLSRUSA-N 0 2 458.436 3.994 1 0 JHAFLN COc1cc([C@@H]2Oc3c(cc(-c4cc(O)c5c(=O)cc(O)cc-5o4)cc3O)[C@H]2CO)ccc1O ZINC000014560044 563005988 /nfs/dbraw/zinc/00/59/88/563005988.db2.gz GFENFUMHFBPKMO-MYYSRTQBSA-N 0 2 464.426 3.501 1 0 JHAFLN COc1cc([C@@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O)[C@H]2CO)ccc1O ZINC000014560044 563005989 /nfs/dbraw/zinc/00/59/89/563005989.db2.gz GFENFUMHFBPKMO-MYYSRTQBSA-N 0 2 464.426 3.501 1 0 JHAFLN O=C([O-])C[C@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c([nH+]2)NCCC3)CC1 ZINC000028377401 563062732 /nfs/dbraw/zinc/06/27/32/563062732.db2.gz HOXCYDQJLHZQJW-QFIPXVFZSA-N 0 2 479.577 3.988 1 0 JHAFLN CCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@](O)(CC(=O)[O-])CCCC2 ZINC000029342547 563101174 /nfs/dbraw/zinc/10/11/74/563101174.db2.gz CYNYOKRAMQHBKF-SANMLTNESA-N 0 2 472.549 3.730 1 0 JHAFLN O=C([O-])[C@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)NC(=O)c1ccccc1 ZINC000045372889 563193918 /nfs/dbraw/zinc/19/39/18/563193918.db2.gz RCOIQHKGPWQKGY-DEOSSOPVSA-N 0 2 458.562 3.836 1 0 JHAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccc(OC)cc1S)CC(C)C ZINC000003775323 562927705 /nfs/dbraw/zinc/92/77/05/562927705.db2.gz KWTPIAKKBWNUQT-UGKGYDQZSA-N 0 2 458.624 3.671 1 0 JHAFLN O=C([O-])C[C@H](CCC1CCN(C(=O)Cc2ccc3c([nH+]2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028365723 563061963 /nfs/dbraw/zinc/06/19/63/563061963.db2.gz UTZKZXUOMXIIQE-NRFANRHFSA-N 0 2 479.577 3.988 1 0 JHAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)CO[P@@](=O)([O-])O ZINC000049069608 563201083 /nfs/dbraw/zinc/20/10/83/563201083.db2.gz UISRQTRAIGWARZ-XMMPIXPASA-N 0 2 475.453 3.803 1 0 JHAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)CO[P@](=O)([O-])O ZINC000049069608 563201084 /nfs/dbraw/zinc/20/10/84/563201084.db2.gz UISRQTRAIGWARZ-XMMPIXPASA-N 0 2 475.453 3.803 1 0 JHAFLN COc1ccc(CC[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000001488262 562920242 /nfs/dbraw/zinc/92/02/42/562920242.db2.gz LOEYJFJFSQHQDU-KRWDZBQOSA-N 0 2 452.454 3.928 1 0 JHAFLN O=C([O-])c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c(c1OCc1ccccc1)CCCC2 ZINC000013861930 563002728 /nfs/dbraw/zinc/00/27/28/563002728.db2.gz FSHIAHSLZMZKTI-JOCHJYFZSA-N 0 2 460.534 3.769 1 0 JHAFLN COc1cc(O)cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(C)cc(O)cc4O)c-2c31 ZINC000045289904 563184805 /nfs/dbraw/zinc/18/48/05/563184805.db2.gz JZRWJIYIEFXUOK-UHFFFAOYSA-N 0 2 474.421 3.683 1 0 JHAFLN CCCCOc1cc(F)c(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc2)cc1F ZINC000049055507 563200600 /nfs/dbraw/zinc/20/06/00/563200600.db2.gz SPYWTTPKTMFRKZ-OAQYLSRUSA-N 0 2 459.426 3.542 1 0 JHAFLN CCCCOc1cc(F)c(-c2ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)cc2)cc1F ZINC000049055507 563200601 /nfs/dbraw/zinc/20/06/01/563200601.db2.gz SPYWTTPKTMFRKZ-OAQYLSRUSA-N 0 2 459.426 3.542 1 0 JHAFLN O=c1c(O)c(-c2ccc(O)c(Cc3cccc(O)c3)c2)oc2cc(O)cc(OCCCO)c21 ZINC000085569429 560069818 /nfs/dbraw/zinc/06/98/18/560069818.db2.gz CRYGFJARPAQKJD-UHFFFAOYSA-N 0 2 450.443 3.634 1 0 biogenic,in-vitro JHAFLN CN(C)c1cccc2c1cccc2S(=O)(=O)Nc1ccc(I)cn1 ZINC000013761351 562989937 /nfs/dbraw/zinc/98/99/37/562989937.db2.gz AVIZINDXBJTFCL-UHFFFAOYSA-N 0 2 453.305 3.706 1 0 JHAFLN COc1c(N2CCc3sc(COC(C)=O)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000028821936 563080853 /nfs/dbraw/zinc/08/08/53/563080853.db2.gz OWXJYKPJSDAPFN-UHFFFAOYSA-N 0 2 486.521 3.870 1 0 JHAFLN Cc1c(Cn2cc[nH+]c2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)[O-] ZINC000029405317 563102750 /nfs/dbraw/zinc/10/27/50/563102750.db2.gz QPRIPFDEBNVCAH-UHFFFAOYSA-N 0 2 456.499 3.609 1 0 JHAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)CO[P@@](=O)([O-])O ZINC000049069610 563201064 /nfs/dbraw/zinc/20/10/64/563201064.db2.gz UISRQTRAIGWARZ-DEOSSOPVSA-N 0 2 475.453 3.803 1 0 JHAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)CO[P@](=O)([O-])O ZINC000049069610 563201065 /nfs/dbraw/zinc/20/10/65/563201065.db2.gz UISRQTRAIGWARZ-DEOSSOPVSA-N 0 2 475.453 3.803 1 0 JHAFLN O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2CNS(=O)(=O)C(F)(F)F ZINC000049110749 563202239 /nfs/dbraw/zinc/20/22/39/563202239.db2.gz DSLNKKPMYSKZHS-ZDUSSCGKSA-N 0 2 451.463 3.518 1 0 JHAFLN O=C([O-])c1cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2c(c1OCc1ccccc1)CCCC2 ZINC000013861931 563002732 /nfs/dbraw/zinc/00/27/32/563002732.db2.gz FSHIAHSLZMZKTI-QFIPXVFZSA-N 0 2 460.534 3.769 1 0 JHAFLN COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1 ZINC000027767126 563051637 /nfs/dbraw/zinc/05/16/37/563051637.db2.gz CQHFTJKNLMQKIE-UHFFFAOYSA-N 0 2 479.430 3.730 1 0 JHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000034631598 563114153 /nfs/dbraw/zinc/11/41/53/563114153.db2.gz NOERNAQPKCFUKL-DEOSSOPVSA-N 0 2 470.462 3.740 1 0 JHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000034631598 563114154 /nfs/dbraw/zinc/11/41/54/563114154.db2.gz NOERNAQPKCFUKL-DEOSSOPVSA-N 0 2 470.462 3.740 1 0 JHAFLN O=C(Nc1ccc(F)cc1)c1cc(I)cc(I)c1O ZINC000028863475 563083436 /nfs/dbraw/zinc/08/34/36/563083436.db2.gz RPAFPHJGGPLITA-UHFFFAOYSA-N 0 2 483.018 3.993 1 0 JHAFLN COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 ZINC000033845396 563111148 /nfs/dbraw/zinc/11/11/48/563111148.db2.gz DKDGWAKCXBFTMM-CQGYNDIISA-N 0 2 469.493 3.824 1 0 JHAFLN O=C([O-])c1ccc2c(c1)n(CC(=O)N1CC[NH+](CCO)CC1)c(-c1ccoc1)c2C1CCCCC1 ZINC000045367874 563193297 /nfs/dbraw/zinc/19/32/97/563193297.db2.gz OYQLHJVCDCLZDL-UHFFFAOYSA-N 0 2 479.577 3.784 1 0 JHAFLN C[N@@H+]1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3F)c2c1Cl ZINC000013650288 562981238 /nfs/dbraw/zinc/98/12/38/562981238.db2.gz HNRPVCVMSUWGFO-RYUDHWBXSA-N 0 2 463.843 3.652 1 0 JHAFLN C[N@H+]1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3F)c2c1Cl ZINC000013650288 562981240 /nfs/dbraw/zinc/98/12/40/562981240.db2.gz HNRPVCVMSUWGFO-RYUDHWBXSA-N 0 2 463.843 3.652 1 0 JHAFLN Nc1cc2c(cc1N1CCN(c3cccc[nH+]3)CC1)n(-c1nc3ccccc3s1)cc(C(=O)[O-])c2=O ZINC000028398028 563064009 /nfs/dbraw/zinc/06/40/09/563064009.db2.gz NTTXSMXSDLRUCQ-UHFFFAOYSA-N 0 2 498.568 3.602 1 0 JHAFLN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCOc1cc(C)[nH+]c2ccccc21 ZINC000028706717 563075699 /nfs/dbraw/zinc/07/56/99/563075699.db2.gz VHLJKBLSYDFWIN-QHCPKHFHSA-N 0 2 463.490 3.722 1 0 JHAFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4cccc[nH+]4)CC3)c(C(F)(F)F)c21 ZINC000000836918 562919182 /nfs/dbraw/zinc/91/91/82/562919182.db2.gz GPTSJBNYRHDTMF-UHFFFAOYSA-N 0 2 464.419 3.599 1 0 JHAFLN O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCCCn2cc[nH+]c2)ccc2c1CCCC2 ZINC000014964544 563008725 /nfs/dbraw/zinc/00/87/25/563008725.db2.gz UAAWCSSPBBXMKT-UHFFFAOYSA-N 0 2 454.552 3.763 1 0 JHAFLN S=c1[nH]c2[nH]nc(Cc3nn4c(COc5ccc(Cl)cc5)nnc4s3)c2c(=S)[nH]1 ZINC000033917586 563111337 /nfs/dbraw/zinc/11/13/37/563111337.db2.gz XRSQDHGAKCVALI-UHFFFAOYSA-N 0 2 462.973 3.627 1 0 JHAFLN CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162562 194381732 /nfs/dbraw/zinc/38/17/32/194381732.db2.gz RCYDNKZMUKJSCE-XEZPLFJOSA-N 0 2 463.275 3.957 1 0 JHAFLN O=C([O-])C[C@H]1Cc2ccc(OCCCNc3cccc[nH+]3)cc2CN(CC(F)(F)F)C1=O ZINC000002003155 562924433 /nfs/dbraw/zinc/92/44/33/562924433.db2.gz PVDGZHKJXXVONO-MRXNPFEDSA-N 0 2 451.445 3.501 1 0 JHAFLN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccc[nH+]2)C(=O)[O-])cc1 ZINC000013445593 562964113 /nfs/dbraw/zinc/96/41/13/562964113.db2.gz SCAJVSZKETYPPT-SFTDATJTSA-N 0 2 475.545 3.547 1 0 JHAFLN COc1cc([C@H]2Oc3c(cc(-c4cc(O)c5c(=O)cc(O)cc-5o4)cc3O)[C@@H]2CO)ccc1O ZINC000014560041 563005996 /nfs/dbraw/zinc/00/59/96/563005996.db2.gz GFENFUMHFBPKMO-IZHWHUGBSA-N 0 2 464.426 3.501 1 0 JHAFLN COc1cc([C@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O)[C@@H]2CO)ccc1O ZINC000014560041 563005997 /nfs/dbraw/zinc/00/59/97/563005997.db2.gz GFENFUMHFBPKMO-IZHWHUGBSA-N 0 2 464.426 3.501 1 0 JHAFLN CCOP(=O)(C[NH2+][C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])OCC ZINC000027558593 563046651 /nfs/dbraw/zinc/04/66/51/563046651.db2.gz SUFFPAPPSXNKNZ-OAQYLSRUSA-N 0 2 462.483 3.669 1 0 JHAFLN O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c([nH+]2)NCCC3)CC1 ZINC000028377408 563062695 /nfs/dbraw/zinc/06/26/95/563062695.db2.gz HOXCYDQJLHZQJW-JOCHJYFZSA-N 0 2 479.577 3.988 1 0 JHAFLN CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)[C@H](O)C2 ZINC000031495580 563108094 /nfs/dbraw/zinc/10/80/94/563108094.db2.gz WZTNWSOEOKNXLK-QGZVFWFLSA-N 0 2 488.533 3.677 1 0 JHAFLN Cc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)s1 ZINC000008674505 562950458 /nfs/dbraw/zinc/95/04/58/562950458.db2.gz YHFXJWRRQDJXOA-UHFFFAOYSA-N 0 2 460.562 3.601 1 0 JHAFLN COc1ccccc1N1CC[NH+](CCn2c([O-])nc3cc(-c4ccc(Cl)cc4)[nH]c3c2=O)CC1 ZINC000013641895 562980320 /nfs/dbraw/zinc/98/03/20/562980320.db2.gz MOIUZUKSUMOMKZ-UHFFFAOYSA-N 0 2 479.968 3.581 1 0 JHAFLN O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 ZINC000024974122 563020349 /nfs/dbraw/zinc/02/03/49/563020349.db2.gz MIJGLXFQYBTIFY-UHFFFAOYSA-N 0 2 480.933 3.939 1 0 in-vivo JHAFLN Cc1cccc(S(=O)(=O)Nc2[nH]c(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)c1 ZINC000027084181 563039270 /nfs/dbraw/zinc/03/92/70/563039270.db2.gz POTCXSSAQHZCIS-UHFFFAOYSA-N 0 2 459.471 3.608 1 0 JHAFLN Cc1noc(NS(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br ZINC000028008560 563054654 /nfs/dbraw/zinc/05/46/54/563054654.db2.gz HMIVSRRWRYUMJJ-UHFFFAOYSA-N 0 2 473.326 3.916 1 0 JHAFLN COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2c(c(C(=O)C(C)C)c1O)OC(C)(C)[C@H](O)C2 ZINC000031495584 563108136 /nfs/dbraw/zinc/10/81/36/563108136.db2.gz YOQKJYPYVSGRAG-MRXNPFEDSA-N 0 2 488.533 3.533 1 0 JHAFLN COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2c(c(C(=O)C(C)C)c1O)OC(C)(C)[C@@H](O)C2 ZINC000031495586 563108146 /nfs/dbraw/zinc/10/81/46/563108146.db2.gz YOQKJYPYVSGRAG-INIZCTEOSA-N 0 2 488.533 3.533 1 0 JHAFLN O=C([O-])C[C@@H](NC(=O)CNC(=O)CCCCNc1cccc[nH+]1)c1ccc(-c2ccccc2)cc1 ZINC000013472619 562966038 /nfs/dbraw/zinc/96/60/38/562966038.db2.gz OTRLSMNUUKTGCC-HSZRJFAPSA-N 0 2 474.561 3.779 1 0 JHAFLN C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(F)cc(C(F)(F)F)c1 ZINC000013781980 562992271 /nfs/dbraw/zinc/99/22/71/562992271.db2.gz NARUIMYMUWQLQE-CAYVGHNUSA-N 0 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