smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(C)n1 ZINC000003459907 194330493 /nfs/dbraw/zinc/33/04/93/194330493.db2.gz IPRSFUZPLVUUPC-UHFFFAOYSA-N -2 3 476.536 2.466 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000033259985 519876702 /nfs/dbraw/zinc/87/67/02/519876702.db2.gz HPSLGXYOYQKZNH-UHFFFAOYSA-N -2 3 474.583 2.142 50 0 JEAAHL CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259863 520618840 /nfs/dbraw/zinc/61/88/40/520618840.db2.gz ITJLJVXFCXVKII-UHFFFAOYSA-N -2 3 492.573 2.363 50 0 JEAAHL CCOC(=O)N[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000005729450 520990709 /nfs/dbraw/zinc/99/07/09/520990709.db2.gz NHOXJFHCFJIUFI-KRWDZBQOSA-N -2 3 491.448 2.257 50 0 JEAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])c(C)c1 ZINC000033260009 524325541 /nfs/dbraw/zinc/32/55/41/524325541.db2.gz ILGQBBXVYQXIJY-UHFFFAOYSA-N -2 3 488.610 2.321 50 0 JEAAHL Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)NC(C)C)CC2)c(C(=O)[O-])c1 ZINC000033253155 524875272 /nfs/dbraw/zinc/87/52/72/524875272.db2.gz KIQRWLGDYIRPPQ-UHFFFAOYSA-N -2 3 492.573 2.280 50 0 JEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000033253150 525605307 /nfs/dbraw/zinc/60/53/07/525605307.db2.gz WVNXKZZANHAZJK-UHFFFAOYSA-N -2 3 488.610 2.449 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000009590599 555403338 /nfs/dbraw/zinc/40/33/38/555403338.db2.gz NGORBYCFSHFAQJ-WBVHZDCISA-N -2 3 458.268 2.365 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccccn4)CC3)c2c1 ZINC000031819426 556408051 /nfs/dbraw/zinc/40/80/51/556408051.db2.gz PZHYTDZZSRNQKT-JOCHJYFZSA-N -2 3 451.483 2.314 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909491 569775038 /nfs/dbraw/zinc/77/50/38/569775038.db2.gz FWPHJCTZBHWGFM-WBVHZDCISA-N -2 3 458.268 2.365 50 0 JEAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)(NC(C)=O)C(F)(F)F ZINC000004001706 194368463 /nfs/dbraw/zinc/36/84/63/194368463.db2.gz DDXCBQQMWCQTKJ-SFHVURJKSA-N -2 3 489.476 2.264 50 0 JEAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(C)=O)C(F)(F)F ZINC000004083097 194376327 /nfs/dbraw/zinc/37/63/27/194376327.db2.gz LPKLGOCTNJJASZ-HNNXBMFYSA-N -2 3 466.463 2.314 50 0 JEAAHL O=c1[n-]c([O-])c2c(-c3c(=O)[n-]c(=O)[nH]c3-n3cccc3)c(-c3ccc4ccccc4c3)nc-2[nH]1 ZINC000046009251 527442096 /nfs/dbraw/zinc/44/20/96/527442096.db2.gz RWLOMYDNOAWXOR-UHFFFAOYSA-N -3 3 452.430 2.199 50 0 JEAAHL COc1ccc(C(c2c(=O)nc3n(c2[O-])CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1 ZINC000102861001 536786044 /nfs/dbraw/zinc/78/60/44/536786044.db2.gz FNZMORVUUHANJE-UHFFFAOYSA-N -2 3 486.575 2.392 50 0 JEAAHL COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1 ZINC000102861001 536786049 /nfs/dbraw/zinc/78/60/49/536786049.db2.gz FNZMORVUUHANJE-UHFFFAOYSA-N -2 3 486.575 2.392 50 0 JEAAHL COc1ccc(C(c2c(=O)nc3n(c2[O-])CCCS3)c2c(=O)nc3n(c2[O-])CCCS3)cc1 ZINC000102861001 536786051 /nfs/dbraw/zinc/78/60/51/536786051.db2.gz FNZMORVUUHANJE-UHFFFAOYSA-N -2 3 486.575 2.392 50 0 JEAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000002486886 554226731 /nfs/dbraw/zinc/22/67/31/554226731.db2.gz NQVSCAVSZCTGMQ-JOCHJYFZSA-N -2 3 483.406 2.114 50 0 JEAAHL O=C([N-]Cc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(=O)[N-]Cc1ccc2c(c1)OCO2 ZINC000002768044 554334785 /nfs/dbraw/zinc/33/47/85/554334785.db2.gz UPYKURSUTAHAAI-UHFFFAOYSA-N -2 3 456.348 2.347 50 0 JEAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@@H](O)c1cc(Br)ccc1OCc1ccccc1F ZINC000009296648 555073493 /nfs/dbraw/zinc/07/34/93/555073493.db2.gz YVLYKFGQAZKHNA-HNNXBMFYSA-N -2 3 453.289 2.348 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100909636 569775035 /nfs/dbraw/zinc/77/50/35/569775035.db2.gz NGORBYCFSHFAQJ-RDJZCZTQSA-N -2 3 458.268 2.365 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100909649 569775046 /nfs/dbraw/zinc/77/50/46/569775046.db2.gz NGORBYCFSHFAQJ-NVXWUHKLSA-N -2 3 458.268 2.365 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909516 569775082 /nfs/dbraw/zinc/77/50/82/569775082.db2.gz VBQBDXBPQRJXRL-RDJZCZTQSA-N -2 3 458.268 2.365 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253183 519876796 /nfs/dbraw/zinc/87/67/96/519876796.db2.gz WDGCUXCAGVRFFB-UHFFFAOYSA-N -2 3 488.610 2.451 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259891 519876875 /nfs/dbraw/zinc/87/68/75/519876875.db2.gz JSUJIKMTKSOFBD-UHFFFAOYSA-N -2 3 495.001 2.487 50 0 JEAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253158 524456858 /nfs/dbraw/zinc/45/68/58/524456858.db2.gz AJSOOOKSQBQWOK-UHFFFAOYSA-N -2 3 488.610 2.449 50 0 JEAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N4CCCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253192 524806435 /nfs/dbraw/zinc/80/64/35/524806435.db2.gz BGTAHLFKHHYRLO-UHFFFAOYSA-N -2 3 486.594 2.238 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(CCc4ccccn4)CC3)c2c1 ZINC000036354439 527572480 /nfs/dbraw/zinc/57/24/80/527572480.db2.gz SZHHGTZUKBMAKL-DEOSSOPVSA-N -2 3 479.537 2.352 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2ccccn2)CC1 ZINC000031819638 556408068 /nfs/dbraw/zinc/40/80/68/556408068.db2.gz WAPVENPPRBSXAT-JOCHJYFZSA-N -2 3 451.483 2.314 50 0 JEAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncc(Br)cn3)CC2)c2ccccc21 ZINC000036356842 569771786 /nfs/dbraw/zinc/77/17/86/569771786.db2.gz WKJPCIKPRXLKHU-SFHVURJKSA-N -2 3 474.315 2.226 50 0 JEAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036360598 569772717 /nfs/dbraw/zinc/77/27/17/569772717.db2.gz AQAIVJSOQNBPMM-KRWDZBQOSA-N -2 3 474.315 2.377 50 0 JEAAHL Cc1nn(CCC(=O)[O-])c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@@H]1CCOC(C)(C)C1 ZINC000218302205 569883236 /nfs/dbraw/zinc/88/32/36/569883236.db2.gz FKIRXYXEROSMHH-FZKQIMNGSA-N -2 3 463.560 2.369 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)c(C(=O)[O-])c2)CC1 ZINC000033259960 519876696 /nfs/dbraw/zinc/87/66/96/519876696.db2.gz UUZLWUZSKNZVRY-UHFFFAOYSA-N -2 3 488.610 2.451 50 0 JEAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)cc1C(=O)[O-] ZINC000033259986 525331521 /nfs/dbraw/zinc/33/15/21/525331521.db2.gz NJTFUDYBYYFHEW-UHFFFAOYSA-N -2 3 486.594 2.238 50 0 JEAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(C(=O)[O-])c1 ZINC000033253191 525333763 /nfs/dbraw/zinc/33/37/63/525333763.db2.gz VXDIONLVEGERFB-UHFFFAOYSA-N -2 3 486.594 2.238 50 0 JEAAHL NC(=O)C1(N2CCCCC2)CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000033253897 526849394 /nfs/dbraw/zinc/84/93/94/526849394.db2.gz CAMPVVLWOPHHGI-UHFFFAOYSA-N -2 3 486.594 2.496 50 0 JEAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)(NC(C)=O)C(F)(F)F ZINC000002208114 554093715 /nfs/dbraw/zinc/09/37/15/554093715.db2.gz OTGPLNKPMVTJNZ-KRWDZBQOSA-N -2 3 478.449 2.462 50 0 JEAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(OC)cc(OC)n3)cc2)cc1 ZINC000009260592 555035336 /nfs/dbraw/zinc/03/53/36/555035336.db2.gz YADWIFKLTMHZGU-UHFFFAOYSA-N -2 3 480.524 2.104 50 0 JEAAHL O=C(c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O)N1CCCC1 ZINC000009680209 555407951 /nfs/dbraw/zinc/40/79/51/555407951.db2.gz FLQQVXWBAFMZKI-UHFFFAOYSA-N -2 3 455.492 2.336 50 0 JEAAHL O=C(c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-])N1CCCC1 ZINC000009680209 555407954 /nfs/dbraw/zinc/40/79/54/555407954.db2.gz FLQQVXWBAFMZKI-UHFFFAOYSA-N -2 3 455.492 2.336 50 0 JEAAHL Cc1csc(=Nc2ccc(Br)cc2)n1CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000024981119 556168370 /nfs/dbraw/zinc/16/83/70/556168370.db2.gz YNGJBFOSFBXUOC-UHFFFAOYSA-O -4 3 488.213 2.242 50 0 JEAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000032961600 556577980 /nfs/dbraw/zinc/57/79/80/556577980.db2.gz FXFTWRNRHKNTSG-UHFFFAOYSA-N -2 3 463.512 2.473 50 0 JEAAHL CCN(CC)C(=O)CN(C)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C(=O)[O-])c1 ZINC000033007179 569615419 /nfs/dbraw/zinc/61/54/19/569615419.db2.gz JUYBGMFCEHQPKG-UHFFFAOYSA-N -2 3 476.555 2.449 50 0 JEAAHL Cc1nn(CCC(=O)[O-])c(C)c1[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCSCC1 ZINC000096117140 569735645 /nfs/dbraw/zinc/73/56/45/569735645.db2.gz LMCMRFCIJRQPNQ-KRWDZBQOSA-N -2 3 451.574 2.307 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4cccnc4)CC3)c2c1 ZINC000036357504 569771920 /nfs/dbraw/zinc/77/19/20/569771920.db2.gz AFXVYEMOMCVDQW-NFOSPISASA-N -2 3 463.494 2.086 50 0 JEAAHL Cc1nn(CCC(=O)[O-])c(C)c1[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@@H]1CCOC(C)(C)C1 ZINC000218302162 569883230 /nfs/dbraw/zinc/88/32/30/569883230.db2.gz FKIRXYXEROSMHH-ACJLOTCBSA-N -2 3 463.560 2.369 50 0 JEAAHL CC(C)(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259867 518729476 /nfs/dbraw/zinc/72/94/76/518729476.db2.gz GMRZCZREGALMSN-UHFFFAOYSA-N -2 3 492.573 2.361 50 0 JEAAHL CCN(CC)C(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259885 520486349 /nfs/dbraw/zinc/48/63/49/520486349.db2.gz HNRLKXOXZFNFAJ-UHFFFAOYSA-N -2 3 474.583 2.176 50 0 JEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)cc1C ZINC000033253151 525605417 /nfs/dbraw/zinc/60/54/17/525605417.db2.gz QWXOBEYNOBRKED-UHFFFAOYSA-N -2 3 488.610 2.449 50 0 JEAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000002486888 554226761 /nfs/dbraw/zinc/22/67/61/554226761.db2.gz NQVSCAVSZCTGMQ-QFIPXVFZSA-N -2 3 483.406 2.114 50 0 JEAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)(NC(C)=O)C(F)(F)F ZINC000008445387 554594644 /nfs/dbraw/zinc/59/46/44/554594644.db2.gz OTGPLNKPMVTJNZ-QGZVFWFLSA-N -2 3 478.449 2.462 50 0 JEAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCOCC4)c(=O)c3c2)cc1 ZINC000009680120 555407152 /nfs/dbraw/zinc/40/71/52/555407152.db2.gz OGEHVWFZUOGXPE-UHFFFAOYSA-N -2 3 457.508 2.200 50 0 JEAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCOCC4)c([O-])c3c2)cc1 ZINC000009680120 555407153 /nfs/dbraw/zinc/40/71/53/555407153.db2.gz OGEHVWFZUOGXPE-UHFFFAOYSA-N -2 3 457.508 2.200 50 0 JEAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCN(C)CC4)c(=O)c3c2)c1 ZINC000020211966 555705006 /nfs/dbraw/zinc/70/50/06/555705006.db2.gz ASPCBKKYMXBONH-UHFFFAOYSA-N -2 3 472.592 2.438 50 0 JEAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCN(C)CC4)c([O-])c3c2)c1 ZINC000020211966 555705009 /nfs/dbraw/zinc/70/50/09/555705009.db2.gz ASPCBKKYMXBONH-UHFFFAOYSA-N -2 3 472.592 2.438 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ccccn4)CC3)c2c1 ZINC000031819431 556408011 /nfs/dbraw/zinc/40/80/11/556408011.db2.gz PZHYTDZZSRNQKT-QFIPXVFZSA-N -2 3 451.483 2.314 50 0 JEAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncc(Br)cn3)CC2)c2ccccc21 ZINC000036356843 569771769 /nfs/dbraw/zinc/77/17/69/569771769.db2.gz WKJPCIKPRXLKHU-GOSISDBHSA-N -2 3 474.315 2.226 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c([C@H](C(=O)[O-])N3CCN(Cc4ccccn4)CC3)c[nH]c2c1 ZINC000036365645 569772788 /nfs/dbraw/zinc/77/27/88/569772788.db2.gz KUWUAJHVKJTRDC-BMOUEYTDSA-N -2 3 463.494 2.086 50 0 JEAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1C ZINC000033259997 524324165 /nfs/dbraw/zinc/32/41/65/524324165.db2.gz TZHABAHEMRJEPH-UHFFFAOYSA-N -2 3 488.610 2.321 50 0 JEAAHL O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)ccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000033259865 526349031 /nfs/dbraw/zinc/34/90/31/526349031.db2.gz CRFOJVIXBRZLRK-UHFFFAOYSA-N -2 3 490.557 2.069 50 0 JEAAHL Cc1nn(-c2ccccc2)cc1C(c1c(N)[nH]c(=S)[n-]c1=O)c1c(N)[nH]c(=S)[n-]c1=O ZINC000013545744 527559087 /nfs/dbraw/zinc/55/90/87/527559087.db2.gz VWEXMKMUCPAKHD-UHFFFAOYSA-N -2 3 454.541 2.017 50 0 JEAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(C)=O)C(F)(F)F ZINC000002254844 554118089 /nfs/dbraw/zinc/11/80/89/554118089.db2.gz LPKLGOCTNJJASZ-OAHLLOKOSA-N -2 3 466.463 2.314 50 0 JEAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@H](O)c1cc(Br)ccc1OCc1ccccc1F ZINC000009296649 555073407 /nfs/dbraw/zinc/07/34/07/555073407.db2.gz YVLYKFGQAZKHNA-OAHLLOKOSA-N -2 3 453.289 2.348 50 0 JEAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(NC(C)=O)C(F)(F)F ZINC000008681152 562951138 /nfs/dbraw/zinc/95/11/38/562951138.db2.gz IEHOCILDLZERNJ-MRXNPFEDSA-N -2 3 464.422 2.154 50 0 JEAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CC(=O)[O-] ZINC000036352819 569771481 /nfs/dbraw/zinc/77/14/81/569771481.db2.gz OZLCSDVMPHMFSE-DEOSSOPVSA-N -2 3 481.505 2.407 50 0 JEAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CC(=O)[O-] ZINC000036352820 569771505 /nfs/dbraw/zinc/77/15/05/569771505.db2.gz OZLCSDVMPHMFSE-XMMPIXPASA-N -2 3 481.505 2.407 50 0 JEAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncc(Br)cn3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036360093 569772610 /nfs/dbraw/zinc/77/26/10/569772610.db2.gz TWQHQHHNNKPQHB-QGZVFWFLSA-N -2 3 474.315 2.377 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4ccncc4)CC3)c2c1 ZINC000036360671 569772662 /nfs/dbraw/zinc/77/26/62/569772662.db2.gz IUABOIYSXLQTJQ-CRTIWDKESA-N -2 3 463.494 2.086 50 0 JEAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(NC(=O)CC)C(F)(F)F ZINC000003957239 194367163 /nfs/dbraw/zinc/36/71/63/194367163.db2.gz XYGOTTPSAUZKGN-KRWDZBQOSA-N -2 3 475.449 2.037 50 0 JEAAHL Cc1c(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000020647323 195195267 /nfs/dbraw/zinc/19/52/67/195195267.db2.gz NJVHGQSBWIANHJ-UHFFFAOYSA-N -2 3 452.463 2.128 50 0 JEAAHL CC(C)(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259886 518729533 /nfs/dbraw/zinc/72/95/33/518729533.db2.gz VFXIHFYSDPHRIQ-UHFFFAOYSA-N -2 3 474.583 2.222 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)c(C(=O)[O-])c2)CC1 ZINC000033259973 519876932 /nfs/dbraw/zinc/87/69/32/519876932.db2.gz YRUZKWJZOXBMRY-UHFFFAOYSA-N -2 3 488.610 2.451 50 0 JEAAHL CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253164 520617651 /nfs/dbraw/zinc/61/76/51/520617651.db2.gz ZKWZURJBDUXXFH-UHFFFAOYSA-N -2 3 492.573 2.363 50 0 JEAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253157 524808074 /nfs/dbraw/zinc/80/80/74/524808074.db2.gz WSMPAMZEZBMFBT-UHFFFAOYSA-N -2 3 474.583 2.141 50 0 JEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253147 525605665 /nfs/dbraw/zinc/60/56/65/525605665.db2.gz YQPAEDPRFGIEJW-UHFFFAOYSA-N -2 3 474.583 2.141 50 0 JEAAHL COC(=O)c1[n-]n(C(=O)c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000008416460 554578994 /nfs/dbraw/zinc/57/89/94/554578994.db2.gz UWMHHRYPTTZBBU-DOTOQJQBSA-N -2 3 470.279 2.301 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000009590597 555403314 /nfs/dbraw/zinc/40/33/14/555403314.db2.gz NGORBYCFSHFAQJ-DOTOQJQBSA-N -2 3 458.268 2.365 50 0 JEAAHL COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000032818932 556503549 /nfs/dbraw/zinc/50/35/49/556503549.db2.gz OOSVZTOZTHRNAN-QGZVFWFLSA-N -2 3 454.302 2.313 50 0 JEAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985149 569608345 /nfs/dbraw/zinc/60/83/45/569608345.db2.gz HMCOJENTUAUOST-UHFFFAOYSA-N -2 3 456.524 2.494 50 0 JEAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccc(Br)cc21 ZINC000036359419 569772468 /nfs/dbraw/zinc/77/24/68/569772468.db2.gz CRHUNANXBNICQP-SFHVURJKSA-N -2 3 474.315 2.226 50 0 JEAAHL COc1cc(OC)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3nnn[n-]3)c2)cc1Cl ZINC000003257427 194253848 /nfs/dbraw/zinc/25/38/48/194253848.db2.gz YAGGUOJLWSWJKW-UHFFFAOYSA-N -2 3 452.880 2.232 50 0 JEAAHL COc1cc(OC)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3nn[n-]n3)c2)cc1Cl ZINC000003257427 194253850 /nfs/dbraw/zinc/25/38/50/194253850.db2.gz YAGGUOJLWSWJKW-UHFFFAOYSA-N -2 3 452.880 2.232 50 0 JEAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)(NC(C)=O)C(F)(F)F ZINC000004001707 194368431 /nfs/dbraw/zinc/36/84/31/194368431.db2.gz DDXCBQQMWCQTKJ-GOSISDBHSA-N -2 3 489.476 2.264 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1 ZINC000033253179 519876736 /nfs/dbraw/zinc/87/67/36/519876736.db2.gz CGAZDBMHFKJJKX-UHFFFAOYSA-N -2 3 492.573 2.281 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(CC)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259980 519876939 /nfs/dbraw/zinc/87/69/39/519876939.db2.gz URAITDPKTHTLRU-UHFFFAOYSA-N -2 3 488.610 2.396 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033253177 519877087 /nfs/dbraw/zinc/87/70/87/519877087.db2.gz JOLPEKPKWOQHBW-UHFFFAOYSA-N -2 3 474.583 2.142 50 0 JEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N4CCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253187 525605471 /nfs/dbraw/zinc/60/54/71/525605471.db2.gz UXAXTODIOFQHOT-UHFFFAOYSA-N -2 3 486.594 2.238 50 0 JEAAHL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 ZINC000012508124 526397412 /nfs/dbraw/zinc/39/74/12/526397412.db2.gz OZOFKQPJHZOVTM-UHFFFAOYSA-N -3 3 489.487 2.421 50 0 JEAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(NC(C)=O)C(F)(F)F ZINC000008681151 562951174 /nfs/dbraw/zinc/95/11/74/562951174.db2.gz IEHOCILDLZERNJ-INIZCTEOSA-N -2 3 464.422 2.154 50 0 JEAAHL O=c1cc(CO)oc(C(c2ccccc2OC(F)(F)F)c2oc(CO)cc(=O)c2[O-])c1[O-] ZINC000095473659 569723835 /nfs/dbraw/zinc/72/38/35/569723835.db2.gz XRQCXUOTGFRRSM-UHFFFAOYSA-N -2 3 456.325 2.068 50 0 JEAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 ZINC000036359359 569772358 /nfs/dbraw/zinc/77/23/58/569772358.db2.gz BGKPJHLOBYYNNW-HSZRJFAPSA-N -2 3 451.479 2.398 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909509 569775049 /nfs/dbraw/zinc/77/50/49/569775049.db2.gz VBQBDXBPQRJXRL-WBVHZDCISA-N -2 3 458.268 2.365 50 0 JEAAHL CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc([O-])c(-c2ccccc2)c(=O)[n-]1 ZINC000103690918 569837126 /nfs/dbraw/zinc/83/71/26/569837126.db2.gz QDTFEDWYYCJDSD-UHFFFAOYSA-N -2 3 472.523 2.039 50 0 JEAAHL Cc1nn(CCC(=O)[O-])c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@H]1CCOC(C)(C)C1 ZINC000218302316 569883200 /nfs/dbraw/zinc/88/32/00/569883200.db2.gz FKIRXYXEROSMHH-SCLBCKFNSA-N -2 3 463.560 2.369 50 0 JEAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(NC(=O)CC)C(F)(F)F ZINC000001645395 194130503 /nfs/dbraw/zinc/13/05/03/194130503.db2.gz XYGOTTPSAUZKGN-QGZVFWFLSA-N -2 3 475.449 2.037 50 0 JEAAHL CSCc1nc(=O)c2c(C)c(C(=O)[N-]N3C(=O)N[C@@](C)(c4ccccc4)C3=O)sc2[n-]1 ZINC000012844826 195151707 /nfs/dbraw/zinc/15/17/07/195151707.db2.gz VXTDUNJNOMKFCU-FQEVSTJZSA-N -2 3 457.537 2.268 50 0 JEAAHL CC(C)(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253210 518729423 /nfs/dbraw/zinc/72/94/23/518729423.db2.gz FYUDBENIEWGSMZ-UHFFFAOYSA-N -2 3 474.583 2.222 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253182 519876767 /nfs/dbraw/zinc/87/67/67/519876767.db2.gz HTDOZOTZCRTDDR-UHFFFAOYSA-N -2 3 474.583 2.142 50 0 JEAAHL CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259880 520618736 /nfs/dbraw/zinc/61/87/36/520618736.db2.gz GWADMLCRFYEMCF-UHFFFAOYSA-N -2 3 474.583 2.224 50 0 JEAAHL CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033260004 521412088 /nfs/dbraw/zinc/41/20/88/521412088.db2.gz YITRMKSUAUJUGY-UHFFFAOYSA-N -2 3 488.610 2.348 50 0 JEAAHL CN(C)C(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259892 523987471 /nfs/dbraw/zinc/98/74/71/523987471.db2.gz LLVCFZGHFILKCO-UHFFFAOYSA-N -2 3 480.974 2.049 50 0 JEAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)NC(C)C)CC2)c(C(=O)[O-])c1 ZINC000033253154 525332675 /nfs/dbraw/zinc/33/26/75/525332675.db2.gz OLNVVRNYGUCAIP-UHFFFAOYSA-N -2 3 474.583 2.141 50 0 JEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N4CCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000033259951 525606302 /nfs/dbraw/zinc/60/63/02/525606302.db2.gz UMFMSGPRNNIWMB-UHFFFAOYSA-N -2 3 486.594 2.238 50 0 JEAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCC(OC)OC)c(=O)c3c2)cc1 ZINC000020211914 555705062 /nfs/dbraw/zinc/70/50/62/555705062.db2.gz TWKNWTLLGWIMOH-UHFFFAOYSA-N -2 3 475.523 2.076 50 0 JEAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCC(OC)OC)c([O-])c3c2)cc1 ZINC000020211914 555705065 /nfs/dbraw/zinc/70/50/65/555705065.db2.gz TWKNWTLLGWIMOH-UHFFFAOYSA-N -2 3 475.523 2.076 50 0 JEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1C ZINC000033007005 569615172 /nfs/dbraw/zinc/61/51/72/569615172.db2.gz BORJPUIDKQIKAR-UHFFFAOYSA-N -2 3 488.610 2.449 50 0 JEAAHL CSc1nc(N)c(C(c2cn(-c3ccccc3)nc2C)c2c(N)nc(SC)[n-]c2=O)c(=O)[n-]1 ZINC000085422536 569710850 /nfs/dbraw/zinc/71/08/50/569710850.db2.gz VWHYSPGLMSWXEH-UHFFFAOYSA-N -2 3 482.595 2.136 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(CCc4ccncc4)CC3)c2c1 ZINC000036360562 569772689 /nfs/dbraw/zinc/77/26/89/569772689.db2.gz JBNZKGRQWBWHMB-DEOSSOPVSA-N -2 3 479.537 2.352 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(Cc4ccncc4)CC3)c2c1 ZINC000036360672 569772704 /nfs/dbraw/zinc/77/27/04/569772704.db2.gz IUABOIYSXLQTJQ-OSFWOZTASA-N -2 3 463.494 2.086 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000033253171 519876790 /nfs/dbraw/zinc/87/67/90/519876790.db2.gz XTTZZOUUYHRZRI-UHFFFAOYSA-N -2 3 474.583 2.142 50 0 JEAAHL CCN(CC)C(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259953 520485432 /nfs/dbraw/zinc/48/54/32/520485432.db2.gz DJGIBBOCFKFSAC-UHFFFAOYSA-N -2 3 488.610 2.484 50 0 JEAAHL CCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253161 520618376 /nfs/dbraw/zinc/61/83/76/520618376.db2.gz LBBIWNKUBXXJLL-UHFFFAOYSA-N -2 3 492.573 2.363 50 0 JEAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253152 524017451 /nfs/dbraw/zinc/01/74/51/524017451.db2.gz RWHHIDDZXSJSPT-UHFFFAOYSA-N -2 3 488.610 2.395 50 0 JEAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])c1 ZINC000033259961 524194290 /nfs/dbraw/zinc/19/42/90/524194290.db2.gz OAGLYVVBTQJYIG-UHFFFAOYSA-N -2 3 474.583 2.013 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009042087 554869198 /nfs/dbraw/zinc/86/91/98/554869198.db2.gz FWPHJCTZBHWGFM-DOTOQJQBSA-N -2 3 458.268 2.365 50 0 JEAAHL O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000009509478 555297226 /nfs/dbraw/zinc/29/72/26/555297226.db2.gz IKSFHUYTAKTLLT-UHFFFAOYSA-N -2 3 455.279 2.423 50 0 JEAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCOC)c(=O)c3c2)cc1 ZINC000009680113 555407375 /nfs/dbraw/zinc/40/73/75/555407375.db2.gz XDUGIDFSXLEZPG-UHFFFAOYSA-N -2 3 459.524 2.494 50 0 JEAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC)c([O-])c3c2)cc1 ZINC000009680113 555407378 /nfs/dbraw/zinc/40/73/78/555407378.db2.gz XDUGIDFSXLEZPG-UHFFFAOYSA-N -2 3 459.524 2.494 50 0 JEAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])CC1 ZINC000032961607 556578083 /nfs/dbraw/zinc/57/80/83/556578083.db2.gz CAEJEGUSPLIBDD-UHFFFAOYSA-N -2 3 493.538 2.481 50 0 JEAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036360599 569772734 /nfs/dbraw/zinc/77/27/34/569772734.db2.gz AQAIVJSOQNBPMM-QGZVFWFLSA-N -2 3 474.315 2.377 50 0 JEAAHL O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)[N-]CC(F)(F)F)cc3)cc2o1 ZINC000040024730 569814144 /nfs/dbraw/zinc/81/41/44/569814144.db2.gz RSAVRDNKGHJQNB-UHFFFAOYSA-N -2 3 451.404 2.175 50 0 JEAAHL O=C1[C@@H]2[C@H]3[C@@H]([C@@H]2C(=O)N1c1ccccc1[O-])[C@H]1C=C[C@@H]3[C@H]2C(=O)N(c3ccccc3[O-])C(=O)[C@H]21 ZINC000239338729 570050989 /nfs/dbraw/zinc/05/09/89/570050989.db2.gz LCAQLWJRGUQMJA-MGCQGODKSA-N -2 3 456.454 2.071 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3CC)c(C(=O)[O-])c2)CC1 ZINC000033260000 519876753 /nfs/dbraw/zinc/87/67/53/519876753.db2.gz OKSRRSZXKQBOGZ-UHFFFAOYSA-N -2 3 488.610 2.396 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000033253181 519877052 /nfs/dbraw/zinc/87/70/52/519877052.db2.gz BMZYAIRRHSIJLW-UHFFFAOYSA-N -2 3 496.536 2.112 50 0 JEAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253149 524194085 /nfs/dbraw/zinc/19/40/85/524194085.db2.gz IOZOFCGEZJZXGU-UHFFFAOYSA-N -2 3 488.610 2.449 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)[O-])N3CCN(Cc4cccnc4)CC3)c[nH]c2c1 ZINC000036353984 527544129 /nfs/dbraw/zinc/54/41/29/527544129.db2.gz FGSFSRBTMDTGEO-NFOSPISASA-N -2 3 463.494 2.086 50 0 JEAAHL COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2c1=O)OC ZINC000020211942 555705026 /nfs/dbraw/zinc/70/50/26/555705026.db2.gz ZFYRKNMJEBKMLE-UHFFFAOYSA-N -2 3 459.524 2.294 50 0 JEAAHL COC(CNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2c1[O-])OC ZINC000020211942 555705029 /nfs/dbraw/zinc/70/50/29/555705029.db2.gz ZFYRKNMJEBKMLE-UHFFFAOYSA-N -2 3 459.524 2.294 50 0 JEAAHL COc1ccc(C(c2c([O-])[nH]c([S-])nc2=O)c2c([O-])[nH]c(=S)[n-]c2=O)cc1CN1CCCC1 ZINC000018202212 556309255 /nfs/dbraw/zinc/30/92/55/556309255.db2.gz FIPDTYSRTHROTH-UHFFFAOYSA-N -4 3 489.579 2.374 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(CCc2ccccn2)CC1 ZINC000031819555 556408031 /nfs/dbraw/zinc/40/80/31/556408031.db2.gz XZLRKKYBASPIAP-XMMPIXPASA-N -2 3 479.537 2.352 50 0 JEAAHL Cc1nn(CCC(=O)[O-])c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCSCC1 ZINC000096117139 569735692 /nfs/dbraw/zinc/73/56/92/569735692.db2.gz LMCMRFCIJRQPNQ-QGZVFWFLSA-N -2 3 451.574 2.307 50 0 JEAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncc(Br)cn3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036360092 569772590 /nfs/dbraw/zinc/77/25/90/569772590.db2.gz TWQHQHHNNKPQHB-KRWDZBQOSA-N -2 3 474.315 2.377 50 0 JEAAHL Cc1nn(CCC(=O)[O-])c(C)c1[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@H]1CCOC(C)(C)C1 ZINC000218302269 569883256 /nfs/dbraw/zinc/88/32/56/569883256.db2.gz FKIRXYXEROSMHH-UGSOOPFHSA-N -2 3 463.560 2.369 50 0 JEAAHL CCCC(=O)N[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000003991788 194368174 /nfs/dbraw/zinc/36/81/74/194368174.db2.gz RKNSIVLGOUJKML-SFHVURJKSA-N -2 3 489.476 2.427 50 0 JEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NCC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259955 525606465 /nfs/dbraw/zinc/60/64/65/525606465.db2.gz ILGUTNFYDMKFFX-UHFFFAOYSA-N -2 3 488.610 2.388 50 0 JEAAHL O=C1[N-]C(=S)NC1=Cc1cc(I)cc(I)c1[O-] ZINC000016512160 527057429 /nfs/dbraw/zinc/05/74/29/527057429.db2.gz OZRRUYWVCBIMAN-FARCUNLSSA-N -2 3 472.045 2.358 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009046473 554870507 /nfs/dbraw/zinc/87/05/07/554870507.db2.gz VBQBDXBPQRJXRL-DOTOQJQBSA-N -2 3 458.268 2.365 50 0 JEAAHL COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1=O)OC ZINC000020211958 555704900 /nfs/dbraw/zinc/70/49/00/555704900.db2.gz VMIMQGGQXHCCHU-UHFFFAOYSA-N -2 3 477.564 2.400 50 0 JEAAHL COC(CNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1[O-])OC ZINC000020211958 555704902 /nfs/dbraw/zinc/70/49/02/555704902.db2.gz VMIMQGGQXHCCHU-UHFFFAOYSA-N -2 3 477.564 2.400 50 0 JEAAHL COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c1 ZINC000015432907 555908472 /nfs/dbraw/zinc/90/84/72/555908472.db2.gz AGQGILUYZWALOB-UHFFFAOYSA-N -2 3 480.502 2.138 50 0 JEAAHL COc1ccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000008725674 569600282 /nfs/dbraw/zinc/60/02/82/569600282.db2.gz ZTRQTNOVLJRPBE-UHFFFAOYSA-N -2 3 498.492 2.277 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)[O-])N3CCN(Cc4ccncc4)CC3)c[nH]c2c1 ZINC000036352714 569771338 /nfs/dbraw/zinc/77/13/38/569771338.db2.gz YJTRPHZOZLSCIA-CRTIWDKESA-N -2 3 463.494 2.086 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(Cc4cccnc4)CC3)c2c1 ZINC000036357505 569772005 /nfs/dbraw/zinc/77/20/05/569772005.db2.gz AFXVYEMOMCVDQW-AWUSRGSFSA-N -2 3 463.494 2.086 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909500 569775064 /nfs/dbraw/zinc/77/50/64/569775064.db2.gz FWPHJCTZBHWGFM-RDJZCZTQSA-N -2 3 458.268 2.365 50 0 JEAAHL CC(C)(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253209 518728954 /nfs/dbraw/zinc/72/89/54/518728954.db2.gz GDDNTSIPDDCCLW-UHFFFAOYSA-N -2 3 492.573 2.361 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000033253173 519876781 /nfs/dbraw/zinc/87/67/81/519876781.db2.gz CHNZXRMNMXZICA-UHFFFAOYSA-N -2 3 488.610 2.451 50 0 JEAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259979 524017434 /nfs/dbraw/zinc/01/74/34/524017434.db2.gz IQLCNHMWBMERPO-UHFFFAOYSA-N -2 3 488.610 2.395 50 0 JEAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(OCC(N)=O)c2)c1 ZINC000030564438 556366997 /nfs/dbraw/zinc/36/69/97/556366997.db2.gz NHLYENFIQJVAOS-UHFFFAOYSA-N -2 3 471.491 2.318 50 0 JEAAHL O=C1Nc2ccccc2C1=N[N-]c1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 ZINC000008701708 569593654 /nfs/dbraw/zinc/59/36/54/569593654.db2.gz ZWLAHORWPUMMNJ-UHFFFAOYSA-N -2 3 461.442 2.128 50 0 JEAAHL CCc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)NC(C)C)CC2)cc1C(=O)[O-] ZINC000033007085 569615237 /nfs/dbraw/zinc/61/52/37/569615237.db2.gz ZBNSSSUWSFIFIJ-UHFFFAOYSA-N -2 3 488.610 2.395 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(CCc4ccccn4)CC3)c2c1 ZINC000036354441 569771631 /nfs/dbraw/zinc/77/16/31/569771631.db2.gz SZHHGTZUKBMAKL-XMMPIXPASA-N -2 3 479.537 2.352 50 0 JEAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCCN(c3ncccn3)CC1)cn2CCC(=O)[O-] ZINC000036358243 569772106 /nfs/dbraw/zinc/77/21/06/569772106.db2.gz MNAYVMLQPXIHLS-OAQYLSRUSA-N -2 3 453.499 2.253 50 0 JEAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccc(Br)cc21 ZINC000036359420 569772462 /nfs/dbraw/zinc/77/24/62/569772462.db2.gz CRHUNANXBNICQP-GOSISDBHSA-N -2 3 474.315 2.226 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(CCc4ccncc4)CC3)c2c1 ZINC000036360563 569772668 /nfs/dbraw/zinc/77/26/68/569772668.db2.gz JBNZKGRQWBWHMB-XMMPIXPASA-N -2 3 479.537 2.352 50 0 JEAAHL CSCc1nc(=O)c2c(C)c(C(=O)[N-]N3C(=O)N[C@](C)(c4ccccc4)C3=O)sc2[n-]1 ZINC000012844828 195151654 /nfs/dbraw/zinc/15/16/54/195151654.db2.gz VXTDUNJNOMKFCU-HXUWFJFHSA-N -2 3 457.537 2.268 50 0 JEAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1 ZINC000020726913 195208222 /nfs/dbraw/zinc/20/82/22/195208222.db2.gz ZLFQXHQWUHTNIM-UHFFFAOYSA-N -2 3 484.578 2.089 50 0 JEAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c([O-])c2c1 ZINC000020726913 195208227 /nfs/dbraw/zinc/20/82/27/195208227.db2.gz ZLFQXHQWUHTNIM-UHFFFAOYSA-N -2 3 484.578 2.089 50 0 JEAAHL CC(C)CNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259869 519734462 /nfs/dbraw/zinc/73/44/62/519734462.db2.gz XNYUWLPHINVDGJ-UHFFFAOYSA-N -2 3 492.573 2.219 50 0 JEAAHL CCN(CC)C(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259866 520485145 /nfs/dbraw/zinc/48/51/45/520485145.db2.gz SEXWSHKEEBNELY-UHFFFAOYSA-N -2 3 492.573 2.315 50 0 JEAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCC5(CC4)OCCO5)c(=O)c3c2)c1 ZINC000008813195 554695363 /nfs/dbraw/zinc/69/53/63/554695363.db2.gz WWLHMPMVFVBOTL-UHFFFAOYSA-N -2 3 499.545 2.317 50 0 JEAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCC5(CC4)OCCO5)c([O-])c3c2)c1 ZINC000008813195 554695365 /nfs/dbraw/zinc/69/53/65/554695365.db2.gz WWLHMPMVFVBOTL-UHFFFAOYSA-N -2 3 499.545 2.317 50 0 JEAAHL CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1=O ZINC000008584625 562940581 /nfs/dbraw/zinc/94/05/81/562940581.db2.gz ALFPDSDPOIMKOF-UHFFFAOYSA-N -2 3 459.524 2.494 50 0 JEAAHL CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1[O-] ZINC000008584625 562940582 /nfs/dbraw/zinc/94/05/82/562940582.db2.gz ALFPDSDPOIMKOF-UHFFFAOYSA-N -2 3 459.524 2.494 50 0 JEAAHL CC(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033006930 569615015 /nfs/dbraw/zinc/61/50/15/569615015.db2.gz PPKGKMXAWKDDFG-UHFFFAOYSA-N -2 3 495.001 2.486 50 0 JEAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)ccc1N1CCN(CC(=O)N2CCCC2)CC1 ZINC000064580623 569620625 /nfs/dbraw/zinc/62/06/25/569620625.db2.gz GWCAVEBRQIHCDS-UHFFFAOYSA-N -2 3 490.557 2.069 50 0 JEAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCCN(c3ncccn3)CC1)cn2CCC(=O)[O-] ZINC000036358242 569772134 /nfs/dbraw/zinc/77/21/34/569772134.db2.gz MNAYVMLQPXIHLS-NRFANRHFSA-N -2 3 453.499 2.253 50 0 JEAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 ZINC000036359358 569772366 /nfs/dbraw/zinc/77/23/66/569772366.db2.gz BGKPJHLOBYYNNW-QHCPKHFHSA-N -2 3 451.479 2.398 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)[O-])N3CCN(Cc4ccccn4)CC3)c[nH]c2c1 ZINC000036365643 569772863 /nfs/dbraw/zinc/77/28/63/569772863.db2.gz KUWUAJHVKJTRDC-YQTDCCHMSA-N -2 3 463.494 2.086 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909505 569775044 /nfs/dbraw/zinc/77/50/44/569775044.db2.gz VBQBDXBPQRJXRL-NVXWUHKLSA-N -2 3 458.268 2.365 50 0 JEAAHL O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1[O-])[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3[O-])C(=O)[C@@H]12 ZINC000239338731 570050945 /nfs/dbraw/zinc/05/09/45/570050945.db2.gz LCAQLWJRGUQMJA-TZFPGTGKSA-N -2 3 456.454 2.071 50 0 JEAAHL O=C1[C@H]2[C@H]3[C@@H]([C@@H]2C(=O)N1c1ccccc1[O-])[C@H]1C=C[C@@H]3[C@H]2C(=O)N(c3ccccc3[O-])C(=O)[C@H]21 ZINC000239338730 570050982 /nfs/dbraw/zinc/05/09/82/570050982.db2.gz LCAQLWJRGUQMJA-PYGJQJFMSA-N -2 3 456.454 2.071 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000033253174 519876689 /nfs/dbraw/zinc/87/66/89/519876689.db2.gz JRLRNEYAKFMION-UHFFFAOYSA-N -2 3 488.610 2.451 50 0 JEAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2C(=O)[O-])CC1 ZINC000033253175 519876966 /nfs/dbraw/zinc/87/69/66/519876966.db2.gz PGQNROSBFRMRET-UHFFFAOYSA-N -2 3 488.610 2.451 50 0 JEAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)cc2C(=O)[O-])c1 ZINC000033259959 524195958 /nfs/dbraw/zinc/19/59/58/524195958.db2.gz MDNFQBJAONMJOM-UHFFFAOYSA-N -2 3 488.610 2.449 50 0 JEAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N1CCN(CC(=O)N2CCCC2)CC1 ZINC000033253184 526352551 /nfs/dbraw/zinc/35/25/51/526352551.db2.gz GWJKQVSPZZNLJA-UHFFFAOYSA-N -2 3 490.557 2.069 50 0 JEAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2c(C)nc3nc(N)nn3c2C)c1 ZINC000022196867 555884065 /nfs/dbraw/zinc/88/40/65/555884065.db2.gz CVFFBBLOTYECCX-UHFFFAOYSA-N -2 3 497.537 2.020 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(CCc2ccccn2)CC1 ZINC000031819562 556408096 /nfs/dbraw/zinc/40/80/96/556408096.db2.gz XZLRKKYBASPIAP-DEOSSOPVSA-N -2 3 479.537 2.352 50 0 JEAAHL COC(=O)c1[n-]n(C(=O)c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100712830 569767508 /nfs/dbraw/zinc/76/75/08/569767508.db2.gz UWMHHRYPTTZBBU-WBVHZDCISA-N -2 3 470.279 2.301 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c([C@H](C(=O)[O-])N3CCN(Cc4ccncc4)CC3)c[nH]c2c1 ZINC000036352715 569771299 /nfs/dbraw/zinc/77/12/99/569771299.db2.gz YJTRPHZOZLSCIA-OSFWOZTASA-N -2 3 463.494 2.086 50 0 JEAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909484 569775061 /nfs/dbraw/zinc/77/50/61/569775061.db2.gz FWPHJCTZBHWGFM-NVXWUHKLSA-N -2 3 458.268 2.365 50 0 JEAAHL CCCC(=O)N[C@]([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000003991789 194368068 /nfs/dbraw/zinc/36/80/68/194368068.db2.gz RKNSIVLGOUJKML-GOSISDBHSA-N -2 3 489.476 2.427 50 0 JEAAHL CC(C)(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253214 518729943 /nfs/dbraw/zinc/72/99/43/518729943.db2.gz WHSWTMFHGWQBOP-UHFFFAOYSA-N -2 3 492.573 2.361 50 0 JEAAHL CCOC(=O)N[C@]([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000008702604 520993813 /nfs/dbraw/zinc/99/38/13/520993813.db2.gz NHOXJFHCFJIUFI-QGZVFWFLSA-N -2 3 491.448 2.257 50 0 JEAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CC(=O)NCC(C)C)CC2)cc1C(=O)[O-] ZINC000033259990 525331614 /nfs/dbraw/zinc/33/16/14/525331614.db2.gz UDMPBENSTGFQFU-UHFFFAOYSA-N -2 3 488.610 2.388 50 0 JEAAHL O=c1[n-]c(=S)[nH]c([O-])c1C(c1cc(Br)ccc1O)c1c([O-])nc(=S)[nH]c1[O-] ZINC000016225650 527436792 /nfs/dbraw/zinc/43/67/92/527436792.db2.gz CHOSRINSCYDFFF-UHFFFAOYSA-N -4 3 471.314 2.238 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(CCc2ccncc2)CC1 ZINC000031810738 556406107 /nfs/dbraw/zinc/40/61/07/556406107.db2.gz WTXJHLJOVHAUOR-XMMPIXPASA-N -2 3 479.537 2.352 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(CCc2ccncc2)CC1 ZINC000031810742 556406153 /nfs/dbraw/zinc/40/61/53/556406153.db2.gz WTXJHLJOVHAUOR-DEOSSOPVSA-N -2 3 479.537 2.352 50 0 JEAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2ccccn2)CC1 ZINC000031819644 556408059 /nfs/dbraw/zinc/40/80/59/556408059.db2.gz WAPVENPPRBSXAT-QFIPXVFZSA-N -2 3 451.483 2.314 50 0 JEAAHL COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000032818933 556503383 /nfs/dbraw/zinc/50/33/83/556503383.db2.gz OOSVZTOZTHRNAN-KRWDZBQOSA-N -2 3 454.302 2.313 50 0 JEAAHL COC(=O)c1[n-]n(C(=O)c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100712826 569767514 /nfs/dbraw/zinc/76/75/14/569767514.db2.gz UWMHHRYPTTZBBU-RDJZCZTQSA-N -2 3 470.279 2.301 50 0 JEAAHL COC(=O)c1[n-]n(C(=O)c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100712833 569767542 /nfs/dbraw/zinc/76/75/42/569767542.db2.gz UWMHHRYPTTZBBU-NVXWUHKLSA-N -2 3 470.279 2.301 50 0 JEAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c([C@H](C(=O)[O-])N3CCN(Cc4cccnc4)CC3)c[nH]c2c1 ZINC000036353986 569771662 /nfs/dbraw/zinc/77/16/62/569771662.db2.gz FGSFSRBTMDTGEO-AWUSRGSFSA-N -2 3 463.494 2.086 50 0 JEAAHL