smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC2CCCCC2)C(=O)N[O-])cc1 ZINC000013764152 563005542 /nfs/dbraw/zinc/00/55/42/563005542.db2.gz MGXAKMSSIVSBNL-JOCHJYFZSA-N -1 3 446.569 3.731 1 30 IHEFHM O=C(N[O-])[C@H](CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026822234 563036894 /nfs/dbraw/zinc/03/68/94/563036894.db2.gz YMFBAKCSKQKFMX-OAQYLSRUSA-N -1 3 429.476 3.654 1 30 IHEFHM CC(C)=CC[C@H](OC(=O)COCc1ccccc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000028770178 563064426 /nfs/dbraw/zinc/06/44/26/563064426.db2.gz YXCAYIMMEDEPOE-NRFANRHFSA-N -1 3 436.460 3.888 1 30 IHEFHM CC(C)=CC[C@H](OC(=O)COCc1ccccc1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000028770178 563064428 /nfs/dbraw/zinc/06/44/28/563064428.db2.gz YXCAYIMMEDEPOE-NRFANRHFSA-N -1 3 436.460 3.888 1 30 IHEFHM C#Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(F)c1[N-]S(C)(=O)=O ZINC000036478555 563095597 /nfs/dbraw/zinc/09/55/97/563095597.db2.gz FVAUGZWKAVTTDW-UHFFFAOYSA-N -1 3 430.545 3.725 1 30 IHEFHM C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@]2(CC=C(C)C)c4ccc(O)cc4O[C@]2(O)C3=O)O1 ZINC000071319379 563162262 /nfs/dbraw/zinc/16/22/62/563162262.db2.gz HUMOTOGWFSSVMP-PISWEHOVSA-N -1 3 436.460 3.885 1 30 in-vitro IHEFHM CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCCN2CCCC2)c1C ZINC000071334271 563162582 /nfs/dbraw/zinc/16/25/82/563162582.db2.gz VUKYBURGVROERF-XMMPIXPASA-N -1 3 425.529 3.865 1 30 IHEFHM O=C(N[O-])[C@H](CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026815896 563036761 /nfs/dbraw/zinc/03/67/61/563036761.db2.gz VVZTYGQJDUUATC-LJQANCHMSA-N -1 3 430.460 3.540 1 30 IHEFHM O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1)N[O-] ZINC000028354770 563053282 /nfs/dbraw/zinc/05/32/82/563053282.db2.gz OJWGPCKWSZZFFY-UHFFFAOYSA-N -1 3 445.472 3.990 1 30 IHEFHM CCC(CC)C(=O)N=C(Nc1nc([O-])cn1-c1cccc(Cl)c1Cl)NC(C)C ZINC000072118316 563163695 /nfs/dbraw/zinc/16/36/95/563163695.db2.gz TYEJWJJAWMFDEK-UHFFFAOYSA-N -1 3 426.348 3.602 1 30 IHEFHM Cc1cc(COc2cccc([C@@]3(C(=O)OC(C)C)C[C@H]3C(=O)N[O-])c2)c2ccccc2n1 ZINC000029135541 563076214 /nfs/dbraw/zinc/07/62/14/563076214.db2.gz VSJXDGBUEWZGHU-OFVILXPXSA-N -1 3 434.492 3.837 1 30 IHEFHM N#Cc1cccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[n-]c3c2=O)c1 ZINC000073196228 563169896 /nfs/dbraw/zinc/16/98/96/563169896.db2.gz LCGHEUJIUXAGKB-UHFFFAOYSA-N -1 3 432.386 3.553 1 30 IHEFHM N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1ccccc1C(=O)NCCN1CCCCC1 ZINC000013488174 562989579 /nfs/dbraw/zinc/98/95/79/562989579.db2.gz NHYXVLQPWDAPJJ-UHFFFAOYSA-N -1 3 441.535 3.791 1 30 IHEFHM CC[N-]C(=S)Oc1ccc2c(c1)cc(C(=O)NCCN(C)C)c1nc3ccccc3nc21 ZINC000013586921 562995546 /nfs/dbraw/zinc/99/55/46/562995546.db2.gz JKDGYLFWYYDZGR-UHFFFAOYSA-N -1 3 447.564 3.912 1 30 IHEFHM O=C(N[O-])[C@@H](CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026815892 563036675 /nfs/dbraw/zinc/03/66/75/563036675.db2.gz VVZTYGQJDUUATC-IBGZPJMESA-N -1 3 430.460 3.540 1 30 IHEFHM CCCCCCC[C@@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)[N-]C1=O ZINC000049757312 563139260 /nfs/dbraw/zinc/13/92/60/563139260.db2.gz XKIXGWZHMAQQHW-DEOSSOPVSA-N -1 3 430.593 3.979 1 30 IHEFHM CN(C)C(=O)c1ccnc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)N[O-])n2)c1 ZINC000028701822 563061409 /nfs/dbraw/zinc/06/14/09/563061409.db2.gz VUBHKYSJVINZSX-MRXNPFEDSA-N -1 3 429.521 3.563 1 30 IHEFHM O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)N[O-] ZINC000029069621 563073848 /nfs/dbraw/zinc/07/38/48/563073848.db2.gz JTDWOKCJBXCOBD-UHFFFAOYSA-N -1 3 439.491 3.917 1 30 IHEFHM COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCCC(=O)N[O-] ZINC000029124225 563074113 /nfs/dbraw/zinc/07/41/13/563074113.db2.gz JHVTWDAEILLVIX-IBGZPJMESA-N -1 3 446.569 3.852 1 30 IHEFHM C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Cl)s2)CS1 ZINC000013864140 563013519 /nfs/dbraw/zinc/01/35/19/563013519.db2.gz WJWOJAKOSRCFKB-JTQLQIEISA-N -1 3 442.975 3.532 1 30 IHEFHM C[C@H](NS(=O)(=O)c1cccs1)C(=O)[N-]C1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864142 563013530 /nfs/dbraw/zinc/01/35/30/563013530.db2.gz BTMGFNYLYGWAKT-JTQLQIEISA-N -1 3 442.975 3.532 1 30 IHEFHM CC(C)OCCOCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN([O-])C3=O ZINC000071318271 563162099 /nfs/dbraw/zinc/16/20/99/563162099.db2.gz FCHSJEMBRXZTCZ-UHFFFAOYSA-N -1 3 427.476 3.553 1 30 IHEFHM [O-]c1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000064623338 526355183 /nfs/dbraw/zinc/35/51/83/526355183.db2.gz TUNKKUGGFVCHQO-XYGWBWBKSA-N -1 3 441.495 3.757 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@H](CC(=O)N[O-])c2ccc(Oc3ccccc3)cc2)cc1 ZINC000011688633 562979170 /nfs/dbraw/zinc/97/91/70/562979170.db2.gz YIASDUXALBOMQY-OAQYLSRUSA-N -1 3 427.478 3.898 1 30 IHEFHM COc1cc(CO[C@H](CCCCCC(=O)N[O-])C(=O)Nc2ccccc2)cc(OC)c1 ZINC000028956721 563070328 /nfs/dbraw/zinc/07/03/28/563070328.db2.gz FAZDTHDVYBDIPU-OAQYLSRUSA-N -1 3 430.501 3.684 1 30 IHEFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028979327 563071594 /nfs/dbraw/zinc/07/15/94/563071594.db2.gz HYTRMQSKFNHZJQ-JTHBVZDNSA-N -1 3 433.508 3.916 1 30 IHEFHM CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)N[O-])cc1 ZINC000029127258 563074860 /nfs/dbraw/zinc/07/48/60/563074860.db2.gz JRZMGNCXDSZZAF-LEWJYISDSA-N -1 3 436.508 3.787 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@@H](CC(=O)N[O-])c2ccc(Oc3ccccc3)cc2)cc1 ZINC000001487002 562922252 /nfs/dbraw/zinc/92/22/52/562922252.db2.gz YIASDUXALBOMQY-NRFANRHFSA-N -1 3 427.478 3.898 1 30 IHEFHM [O-]c1ccc(Br)cc1C=NN=c1nc2[nH]onc-2nc1Nc1ccc(F)cc1 ZINC000025809677 563027600 /nfs/dbraw/zinc/02/76/00/563027600.db2.gz SMCFQTVNEJDGNI-DNTJNYDQSA-N -1 3 444.224 3.810 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@@H](CC(=O)N[O-])c2ccc(OCc3ccccc3)cc2)cc1 ZINC000029390520 563078885 /nfs/dbraw/zinc/07/88/85/563078885.db2.gz VUAHLIXSRRYNJX-QFIPXVFZSA-N -1 3 441.505 3.685 1 30 IHEFHM CN(CCCNC(=O)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[O-])c1ccccc1 ZINC000035275992 563089831 /nfs/dbraw/zinc/08/98/31/563089831.db2.gz FRRJRJXLVITOKM-XMMPIXPASA-N -1 3 447.535 3.786 1 30 IHEFHM CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCC(=O)[O-] ZINC000043307948 563120036 /nfs/dbraw/zinc/12/00/36/563120036.db2.gz OSQGZJFFNIFUAE-RTWAWAEBSA-N -1 3 439.641 3.987 1 30 IHEFHM CCC[C@H](CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O)OC(C)=O ZINC000072180388 563166829 /nfs/dbraw/zinc/16/68/29/563166829.db2.gz XBIGWVMUMFSLOY-FOIQADDNSA-N -1 3 444.480 3.793 1 30 IHEFHM CCC[C@H](CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O)OC(C)=O ZINC000072180388 563166830 /nfs/dbraw/zinc/16/68/30/563166830.db2.gz XBIGWVMUMFSLOY-FOIQADDNSA-N -1 3 444.480 3.793 1 30 IHEFHM CSCC[C@@H](C(=O)N[O-])N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000003820614 562938836 /nfs/dbraw/zinc/93/88/36/562938836.db2.gz XXNCZTSFXIANIO-FQEVSTJZSA-N -1 3 436.599 3.627 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(-c3ccccc3)cc2)C(=O)N[O-])cc1 ZINC000013520760 562991282 /nfs/dbraw/zinc/99/12/82/562991282.db2.gz RKPWDSLUQARCLB-QHCPKHFHSA-N -1 3 425.506 3.643 1 30 IHEFHM CC[C@H](C)[C@@H](Nc1cccc(Cl)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[O-] ZINC000026502365 563032802 /nfs/dbraw/zinc/03/28/02/563032802.db2.gz NWRHHXXTLVROHO-LVXYXVKQSA-N -1 3 442.947 3.881 1 30 IHEFHM O=C(N[O-])[C@@H](CCCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026817100 563036704 /nfs/dbraw/zinc/03/67/04/563036704.db2.gz QYMKPTMAFMKKTC-FQEVSTJZSA-N -1 3 444.487 3.930 1 30 IHEFHM CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)N[O-])no2)c1 ZINC000033132726 563084354 /nfs/dbraw/zinc/08/43/54/563084354.db2.gz TVNHLWWJVGGFQS-UHFFFAOYSA-N -1 3 446.504 3.874 1 30 IHEFHM C=C[C@@H]1C[C@]23C[C@H]([C@H](OC(=O)CCC(=O)[O-])c4ccnc5ccc(OC)cc54)N2CC[C@H]13 ZINC000039939790 563099322 /nfs/dbraw/zinc/09/93/22/563099322.db2.gz BTRXFGSLKKTPJW-QJDGYERSSA-N -1 3 436.508 3.731 1 30 IHEFHM CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(CC)nc4ccccc34)cc2)C[C@@H]1C(=O)N[O-] ZINC000040430842 563103511 /nfs/dbraw/zinc/10/35/11/563103511.db2.gz QAKROBSXHIRVDA-GJZUVCINSA-N -1 3 448.519 3.994 1 30 IHEFHM C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1C#N)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000073223003 563170819 /nfs/dbraw/zinc/17/08/19/563170819.db2.gz IVZCTPOSLHYVDI-AWEZNQCLSA-N -1 3 431.533 3.786 1 30 IHEFHM COc1cc(-c2nc(=S)[n-]c(NN=Cc3ccc(F)cc3)c2C#N)cc(OC)c1OC ZINC000096932744 563198862 /nfs/dbraw/zinc/19/88/62/563198862.db2.gz ZYJLADSGFHOSFN-BHGWPJFGSA-N -1 3 439.472 3.915 1 30 IHEFHM O=C(N[O-])[C@H](CCCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026817105 563036764 /nfs/dbraw/zinc/03/67/64/563036764.db2.gz QYMKPTMAFMKKTC-HXUWFJFHSA-N -1 3 444.487 3.930 1 30 IHEFHM CCc1ccc(C=C2SC(N[C@@H](C(=O)N[O-])c3ccc(Cl)cc3Cl)=NC2=O)o1 ZINC000028816668 563064528 /nfs/dbraw/zinc/06/45/28/563064528.db2.gz VWSUOXLSRRFHJC-CKNOQMABSA-N -1 3 440.308 3.955 1 30 IHEFHM COc1ccc(CO[C@@H](CCCCCC(=O)N[O-])C(=O)Nc2ccc(OC)cc2)cc1 ZINC000028956734 563070318 /nfs/dbraw/zinc/07/03/18/563070318.db2.gz YZCGQTBVIGCNKG-NRFANRHFSA-N -1 3 430.501 3.684 1 30 IHEFHM CN(CCCNC(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[O-])c1ccccc1 ZINC000035275999 563089833 /nfs/dbraw/zinc/08/98/33/563089833.db2.gz FRRJRJXLVITOKM-DEOSSOPVSA-N -1 3 447.535 3.786 1 30 IHEFHM CCOC(=O)[C@@]1(Cc2ccc(OCc3ccnc(-c4ccccc4)c3)cc2)C[C@@H]1C(=O)N[O-] ZINC000040428731 563103122 /nfs/dbraw/zinc/10/31/22/563103122.db2.gz JHBDZTRMXYRABN-GJZUVCINSA-N -1 3 446.503 3.945 1 30 IHEFHM Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000003820969 562938822 /nfs/dbraw/zinc/93/88/22/562938822.db2.gz YDMIPBHQKFOFQW-NSYGIPOTSA-N -1 3 433.508 3.506 1 30 in-vivo IHEFHM N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1cccc(NC(=O)CN2CCCCC2)c1 ZINC000013488172 562989600 /nfs/dbraw/zinc/98/96/00/562989600.db2.gz QISTVOQRBVFVDC-UHFFFAOYSA-N -1 3 427.508 3.999 1 30 IHEFHM CS(=O)(=O)[N-]c1ccc(CNC(=S)NCc2ccc(Br)cc2)cc1F ZINC000013672918 563000101 /nfs/dbraw/zinc/00/01/01/563000101.db2.gz LEDNKZHGKPUAHN-UHFFFAOYSA-N -1 3 446.367 3.535 1 30 IHEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000013863202 563013298 /nfs/dbraw/zinc/01/32/98/563013298.db2.gz VUKVKJUEOPXROO-JTQLQIEISA-N -1 3 427.244 3.830 1 30 IHEFHM CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@@H](C(=O)N[O-])C1CCCC1 ZINC000028766476 563064133 /nfs/dbraw/zinc/06/41/33/563064133.db2.gz QJTVGYXBJXFBOD-YZGWKJHDSA-N -1 3 446.592 3.525 1 30 IHEFHM CC(C)=CC[C@@H](OC(=O)COCc1ccccc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000028770176 563064420 /nfs/dbraw/zinc/06/44/20/563064420.db2.gz YXCAYIMMEDEPOE-OAQYLSRUSA-N -1 3 436.460 3.888 1 30 IHEFHM CC(C)=CC[C@@H](OC(=O)COCc1ccccc1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000028770176 563064422 /nfs/dbraw/zinc/06/44/22/563064422.db2.gz YXCAYIMMEDEPOE-OAQYLSRUSA-N -1 3 436.460 3.888 1 30 IHEFHM CCn1cc(-c2n[n-]c(=S)n2N=Cc2ccc(SC)cc2)c(=O)c2ccc(C)nc21 ZINC000072141391 563164706 /nfs/dbraw/zinc/16/47/06/563164706.db2.gz ADIGMPDHAZNMHO-SSDVNMTOSA-N -1 3 436.566 3.876 1 30 IHEFHM Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000028897193 563068830 /nfs/dbraw/zinc/06/88/30/563068830.db2.gz YDMIPBHQKFOFQW-SSOJOUAXSA-N -1 3 433.508 3.506 1 30 in-vivo IHEFHM CCc1cc(COc2ccc(N3CCN([C@@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000040394652 563100564 /nfs/dbraw/zinc/10/05/64/563100564.db2.gz JCOBSGYLJANDRX-INIZCTEOSA-N -1 3 434.496 3.512 1 30 IHEFHM CCc1cc(COc2ccc(N3CCCN([C@@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000040875542 563109419 /nfs/dbraw/zinc/10/94/19/563109419.db2.gz YCVUMNNLLFJCIY-KRWDZBQOSA-N -1 3 448.523 3.902 1 30 IHEFHM CCCCCCCCCCCCS(=O)(=O)[N-][C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000095578943 563186846 /nfs/dbraw/zinc/18/68/46/563186846.db2.gz NFKQILDBHDOUPO-NHCUHLMSSA-N -1 3 444.594 3.829 1 30 IHEFHM N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1cccc(C(=O)NCCN2CCCCC2)c1 ZINC000013488175 562989551 /nfs/dbraw/zinc/98/95/51/562989551.db2.gz IIUWLYVYJPBLIA-UHFFFAOYSA-N -1 3 441.535 3.791 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(-c3ccccc3)cc2)C(=O)N[O-])cc1 ZINC000013520764 562991279 /nfs/dbraw/zinc/99/12/79/562991279.db2.gz RKPWDSLUQARCLB-HSZRJFAPSA-N -1 3 425.506 3.643 1 30 IHEFHM CC(C)[C@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028462538 563055198 /nfs/dbraw/zinc/05/51/98/563055198.db2.gz QHPFTGWQCICVSN-SFHVURJKSA-N -1 3 426.498 3.614 1 30 IHEFHM COc1ccc([P@](=O)(OC2CCCCC2)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000028477260 563055847 /nfs/dbraw/zinc/05/58/47/563055847.db2.gz OXKSBCZGUUDVJJ-UVDDSOTQSA-N -1 3 444.468 3.795 1 30 IHEFHM COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)(C)C)nc3[nH]cc(C#N)c32)cc1[O-] ZINC000059111927 563146239 /nfs/dbraw/zinc/14/62/39/563146239.db2.gz FKYKUYPVIUDIJD-UHFFFAOYSA-N -1 3 445.932 3.871 1 30 IHEFHM CC(C)[C@H](C(=O)N[O-])N(CCCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073160453 563169410 /nfs/dbraw/zinc/16/94/10/563169410.db2.gz BRECBJOQRORDAF-HSZRJFAPSA-N -1 3 440.565 3.993 1 30 IHEFHM N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1ccc(C(=O)NCCN2CCCCC2)cc1 ZINC000013488176 562989565 /nfs/dbraw/zinc/98/95/65/562989565.db2.gz FNXUOQKPEUVICP-UHFFFAOYSA-N -1 3 441.535 3.791 1 30 IHEFHM C=CCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(OC)cc1)n1nc(-c3ccco3)nc21 ZINC000013672025 563000044 /nfs/dbraw/zinc/00/00/44/563000044.db2.gz DQQUXSVJOCRLLI-UHFFFAOYSA-N -1 3 430.428 3.573 1 30 IHEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12 ZINC000026966766 563038340 /nfs/dbraw/zinc/03/83/40/563038340.db2.gz DZVQTAQHEPKNSI-GCJKJVERSA-N -1 3 435.524 3.636 1 30 IHEFHM O=C(N[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000027520394 563042694 /nfs/dbraw/zinc/04/26/94/563042694.db2.gz GSLSWNSJTMLFSO-NRFANRHFSA-N -1 3 442.924 3.628 1 30 IHEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000027554913 563043646 /nfs/dbraw/zinc/04/36/46/563043646.db2.gz DTZNDJBEGDTKCC-JTQLQIEISA-N -1 3 427.244 3.830 1 30 IHEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)NC1CCCCC1 ZINC000027646766 563045056 /nfs/dbraw/zinc/04/50/56/563045056.db2.gz WTMNDZGXJUPIBE-DENIHFKCSA-N -1 3 445.604 3.501 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@H](CCc2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029398553 563079291 /nfs/dbraw/zinc/07/92/91/563079291.db2.gz RDXNYSSQQZEEJF-HXUWFJFHSA-N -1 3 447.553 3.687 1 30 IHEFHM CCc1cc(COc2ccc(N3CCN([C@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000040394653 563100525 /nfs/dbraw/zinc/10/05/25/563100525.db2.gz JCOBSGYLJANDRX-MRXNPFEDSA-N -1 3 434.496 3.512 1 30 IHEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)Nc1ccccc1 ZINC000027648301 563045175 /nfs/dbraw/zinc/04/51/75/563045175.db2.gz JGLOGDIUSBZLOV-DENIHFKCSA-N -1 3 439.556 3.691 1 30 IHEFHM CCCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000034801749 563087513 /nfs/dbraw/zinc/08/75/13/563087513.db2.gz CNVCLEPNZAFTKK-RTWAWAEBSA-N -1 3 433.593 3.502 1 30 IHEFHM CCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)N[O-])C(C)C)ccc2c1 ZINC000073166904 563169712 /nfs/dbraw/zinc/16/97/12/563169712.db2.gz NYACXZAKXKSUHM-OAQYLSRUSA-N -1 3 436.574 3.805 1 30 IHEFHM O=C(N[O-])[C@@H](CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026822229 563036941 /nfs/dbraw/zinc/03/69/41/563036941.db2.gz YMFBAKCSKQKFMX-NRFANRHFSA-N -1 3 429.476 3.654 1 30 IHEFHM O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccc(F)cc2)cc1)N[O-] ZINC000029069688 563073872 /nfs/dbraw/zinc/07/38/72/563073872.db2.gz ZKGHRYATLBNIFZ-UHFFFAOYSA-N -1 3 439.491 3.917 1 30 IHEFHM COc1cc(C=CC(=O)C(OC(C)=O)=C([O-])C=Cc2ccc(O)c(OC)c2)ccc1O ZINC000072173046 563165159 /nfs/dbraw/zinc/16/51/59/563165159.db2.gz FTFRVXANSRTXRV-IOUYYINYSA-N -1 3 426.421 3.743 1 30 IHEFHM CC(C)[C@@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028462535 563055168 /nfs/dbraw/zinc/05/51/68/563055168.db2.gz QHPFTGWQCICVSN-GOSISDBHSA-N -1 3 426.498 3.614 1 30 IHEFHM O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(F)cc3)nn2)c1)N[O-] ZINC000029069744 563073906 /nfs/dbraw/zinc/07/39/06/563073906.db2.gz FCXKQNJBMLYWTK-UHFFFAOYSA-N -1 3 439.491 3.917 1 30 IHEFHM O=C(CCC1=CCCN(CCCc2ccc3ccccc3c2Br)C1=O)N[O-] ZINC000064526881 563154401 /nfs/dbraw/zinc/15/44/01/563154401.db2.gz SZFHGFFRYQXRSS-UHFFFAOYSA-N -1 3 431.330 3.979 1 30 IHEFHM CCC[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCCN2CCCC2)c1C ZINC000071334269 563162593 /nfs/dbraw/zinc/16/25/93/563162593.db2.gz VUKYBURGVROERF-DEOSSOPVSA-N -1 3 425.529 3.865 1 30 IHEFHM O=C(C#Cc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559269 562993938 /nfs/dbraw/zinc/99/39/38/562993938.db2.gz QTTGTNNZAWORTH-SANMLTNESA-N -1 3 434.451 3.740 1 30 IHEFHM C=C[C@@H]1C[C@]23C[C@H]([C@@H](OC(=O)CCC(=O)[O-])c4ccnc5ccc(OC)cc54)N2CC[C@H]13 ZINC000039939789 563099279 /nfs/dbraw/zinc/09/92/79/563099279.db2.gz BTRXFGSLKKTPJW-XJPQCVPYSA-N -1 3 436.508 3.731 1 30 IHEFHM CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)N[O-] ZINC000040972801 563114932 /nfs/dbraw/zinc/11/49/32/563114932.db2.gz YOOJSKRBENNWQY-BWKNWUBXSA-N -1 3 434.492 3.740 1 30 IHEFHM CC(C)=CC[C@@H](OC(=O)C[C@@H](O)c1ccccc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000072141138 563164599 /nfs/dbraw/zinc/16/45/99/563164599.db2.gz FQZGAGPQXLTVBQ-TZIWHRDSSA-N -1 3 436.460 3.795 1 30 IHEFHM CC(C)=CC[C@@H](OC(=O)C[C@@H](O)c1ccccc1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000072141138 563164601 /nfs/dbraw/zinc/16/46/01/563164601.db2.gz FQZGAGPQXLTVBQ-TZIWHRDSSA-N -1 3 436.460 3.795 1 30 IHEFHM O=C1[C@H](S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCCCN1[O-] ZINC000029129826 563075493 /nfs/dbraw/zinc/07/54/93/563075493.db2.gz JIQWJAWERNKCFL-QGZVFWFLSA-N -1 3 445.415 3.922 1 30 IHEFHM CC(C)=CC[C@@H](OC(=O)C[C@H](O)c1ccccc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000072141137 563164615 /nfs/dbraw/zinc/16/46/15/563164615.db2.gz FQZGAGPQXLTVBQ-PZJWPPBQSA-N -1 3 436.460 3.795 1 30 IHEFHM CC(C)=CC[C@@H](OC(=O)C[C@H](O)c1ccccc1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000072141137 563164617 /nfs/dbraw/zinc/16/46/17/563164617.db2.gz FQZGAGPQXLTVBQ-PZJWPPBQSA-N -1 3 436.460 3.795 1 30 IHEFHM CC(C)CCN([C@H](COC(C)(C)C)C(=O)N[O-])S(=O)(=O)c1ccc2ccccc2c1 ZINC000073156647 563169117 /nfs/dbraw/zinc/16/91/17/563169117.db2.gz PHVICSOQJHYLEW-HXUWFJFHSA-N -1 3 436.574 3.566 1 30 IHEFHM N#Cc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[n-]c3c2=O)cc1 ZINC000073196227 563169925 /nfs/dbraw/zinc/16/99/25/563169925.db2.gz KBQPKERQLDEPSV-UHFFFAOYSA-N -1 3 432.386 3.553 1 30 IHEFHM COc1ccc([P@@](=O)(OC2CCCCC2)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000028477257 563055843 /nfs/dbraw/zinc/05/58/43/563055843.db2.gz OXKSBCZGUUDVJJ-JPZYQRIQSA-N -1 3 444.468 3.795 1 30 IHEFHM O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)N[O-] ZINC000029069673 563073888 /nfs/dbraw/zinc/07/38/88/563073888.db2.gz RUSJYWZWAOCFFO-UHFFFAOYSA-N -1 3 439.491 3.917 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@@H](CCc2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029398550 563079265 /nfs/dbraw/zinc/07/92/65/563079265.db2.gz RDXNYSSQQZEEJF-FQEVSTJZSA-N -1 3 447.553 3.687 1 30 IHEFHM C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1C#N)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000073223006 563170779 /nfs/dbraw/zinc/17/07/79/563170779.db2.gz IVZCTPOSLHYVDI-CQSZACIVSA-N -1 3 431.533 3.786 1 30 IHEFHM COc1ccc(-c2nc3cc(F)ccc3o2)cc1NC(=O)NCCCCCC(=O)N[O-] ZINC000003818721 562938665 /nfs/dbraw/zinc/93/86/65/562938665.db2.gz QWYOZEWEIZHUMD-UHFFFAOYSA-N -1 3 430.436 3.830 1 30 IHEFHM O=C(N[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000013797786 563007557 /nfs/dbraw/zinc/00/75/57/563007557.db2.gz GSLSWNSJTMLFSO-OAQYLSRUSA-N -1 3 442.924 3.628 1 30 IHEFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028979318 563071499 /nfs/dbraw/zinc/07/14/99/563071499.db2.gz HYTRMQSKFNHZJQ-FYYLOGMGSA-N -1 3 433.508 3.916 1 30 IHEFHM COc1ccc(-c2[n-]nc(C)c2C(=O)N=C(N)NCc2cc(Cl)cc(Cl)c2)cc1 ZINC000034775859 563087071 /nfs/dbraw/zinc/08/70/71/563087071.db2.gz KHDLJFQXWPEEGG-UHFFFAOYSA-N -1 3 432.311 3.945 1 30 IHEFHM CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCC(=O)[O-] ZINC000043307950 563120027 /nfs/dbraw/zinc/12/00/27/563120027.db2.gz OSQGZJFFNIFUAE-SFTDATJTSA-N -1 3 439.641 3.987 1 30 IHEFHM CCOc1ccc2ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)N[O-])C(C)C)cc2c1 ZINC000073167985 563169687 /nfs/dbraw/zinc/16/96/87/563169687.db2.gz GXINZIOTECAGST-OAQYLSRUSA-N -1 3 436.574 3.805 1 30 IHEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1 ZINC000003821596 562938767 /nfs/dbraw/zinc/93/87/67/562938767.db2.gz AALOSJKQIIRSAO-ZRBLBEILSA-N -1 3 436.552 3.957 1 30 IHEFHM NC(=S)N/N=C(/c1cccc(Br)c1)c1cc([O-])cc(Br)c1 ZINC000064512249 563154143 /nfs/dbraw/zinc/15/41/43/563154143.db2.gz PWIIBRZZZZNLFE-AQTBWJFISA-N -1 3 429.137 3.503 1 30 in-vivo IHEFHM CC(C)[C@H](C(=O)N[O-])N(CCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073160449 563169352 /nfs/dbraw/zinc/16/93/52/563169352.db2.gz ZHMDSAFJPANUBJ-JOCHJYFZSA-N -1 3 426.538 3.603 1 30 IHEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000027554911 563043657 /nfs/dbraw/zinc/04/36/57/563043657.db2.gz DTZNDJBEGDTKCC-SNVBAGLBSA-N -1 3 427.244 3.830 1 30 IHEFHM O=C1[C@@H](S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCCCN1[O-] ZINC000029129828 563075541 /nfs/dbraw/zinc/07/55/41/563075541.db2.gz JIQWJAWERNKCFL-KRWDZBQOSA-N -1 3 445.415 3.922 1 30 IHEFHM N#Cc1cnc2cc(OCCN3CCOCC3)c([O-])cc2c1Nc1nc2ccccc2s1 ZINC000040425297 563103087 /nfs/dbraw/zinc/10/30/87/563103087.db2.gz UMOXVCOPICYUNX-UHFFFAOYSA-N -1 3 447.520 3.876 1 30 IHEFHM CC[C@@H](C(=O)N[O-])N1Cc2sc(-c3ccc(-c4ccccc4)cc3)cc2S1(=O)=O ZINC000095601934 563192937 /nfs/dbraw/zinc/19/29/37/563192937.db2.gz LUCYEPUXPXFUTP-KRWDZBQOSA-N -1 3 428.535 3.870 1 30 IHEFHM CC[C@H](C(=O)N[O-])N1Cc2sc(-c3ccc(-c4ccccc4)cc3)cc2S1(=O)=O ZINC000095601935 563192944 /nfs/dbraw/zinc/19/29/44/563192944.db2.gz LUCYEPUXPXFUTP-QGZVFWFLSA-N -1 3 428.535 3.870 1 30 IHEFHM COc1ccc(-c2nc3ccc(F)cc3o2)cc1NC(=O)NCCCCCC(=O)N[O-] ZINC000003818724 562938686 /nfs/dbraw/zinc/93/86/86/562938686.db2.gz ICZBBQCOKLJCOL-UHFFFAOYSA-N -1 3 430.436 3.830 1 30 IHEFHM CC(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821963 563065585 /nfs/dbraw/zinc/06/55/85/563065585.db2.gz OXYLZBTXCBUSJH-JTHBVZDNSA-N -1 3 447.535 3.589 1 30 IHEFHM COc1ccc(CO[C@H](CCCCCC(=O)N[O-])C(=O)Nc2ccc(OC)cc2)cc1 ZINC000028956736 563070320 /nfs/dbraw/zinc/07/03/20/563070320.db2.gz YZCGQTBVIGCNKG-OAQYLSRUSA-N -1 3 430.501 3.684 1 30 IHEFHM COc1cc(CO[C@@H](CCCCCC(=O)N[O-])C(=O)Nc2ccccc2)cc(OC)c1 ZINC000028956719 563070356 /nfs/dbraw/zinc/07/03/56/563070356.db2.gz FAZDTHDVYBDIPU-NRFANRHFSA-N -1 3 430.501 3.684 1 30 IHEFHM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2cn(CC)c3nc(C)ccc3c2=O)cc1 ZINC000072179535 563166513 /nfs/dbraw/zinc/16/65/13/563166513.db2.gz LIYHPPFAVMULCB-FSJBWODESA-N -1 3 434.525 3.553 1 30 IHEFHM CN(c1ccc([C@@]([O-])(C#CC(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084689783 563176228 /nfs/dbraw/zinc/17/62/28/563176228.db2.gz JVONGVKVZXBCEF-INIZCTEOSA-N -1 3 437.361 3.827 1 30 IHEFHM COc1ccc2c(c1)nc1c([O-])n(/N=C/c3ccc(OC)c(CN4CCCC4)c3)cnc2-1 ZINC000013639078 562998460 /nfs/dbraw/zinc/99/84/60/562998460.db2.gz QNVWCKHJEDARPZ-LGJNPRDNSA-N -1 3 431.496 3.737 1 30 IHEFHM COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCCC(=O)N[O-] ZINC000029124281 563074125 /nfs/dbraw/zinc/07/41/25/563074125.db2.gz UXUQNAMYHLRRLY-QFIPXVFZSA-N -1 3 440.540 3.790 1 30 IHEFHM C=CC[C@](C)(C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C ZINC000029227039 563076916 /nfs/dbraw/zinc/07/69/16/563076916.db2.gz RMDCZACTUKUROI-GLDPYIMESA-N -1 3 431.577 3.906 1 30 IHEFHM COc1ccc(S(=O)(=O)[C@H](CC(=O)N[O-])c2ccc(OCc3ccccc3)cc2)cc1 ZINC000029390523 563078902 /nfs/dbraw/zinc/07/89/02/563078902.db2.gz VUAHLIXSRRYNJX-JOCHJYFZSA-N -1 3 441.505 3.685 1 30 IHEFHM CCC[C@@H](CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O)OC(C)=O ZINC000072180387 563166843 /nfs/dbraw/zinc/16/68/43/563166843.db2.gz XBIGWVMUMFSLOY-MGPUTAFESA-N -1 3 444.480 3.793 1 30 IHEFHM CCC[C@@H](CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O)OC(C)=O ZINC000072180387 563166844 /nfs/dbraw/zinc/16/68/44/563166844.db2.gz XBIGWVMUMFSLOY-MGPUTAFESA-N -1 3 444.480 3.793 1 30 IHEFHM CN(c1ccc([C@]([O-])(C#CC(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084689784 563176208 /nfs/dbraw/zinc/17/62/08/563176208.db2.gz JVONGVKVZXBCEF-MRXNPFEDSA-N -1 3 437.361 3.827 1 30 IHEFHM CCc1ccc(C=C2SC(N[C@H](C(=O)N[O-])c3ccc(Cl)cc3Cl)=NC2=O)o1 ZINC000028816670 563064504 /nfs/dbraw/zinc/06/45/04/563064504.db2.gz VWSUOXLSRRFHJC-OWTLUSIOSA-N -1 3 440.308 3.955 1 30 IHEFHM COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCCC(=O)N[O-] ZINC000029124112 563074143 /nfs/dbraw/zinc/07/41/43/563074143.db2.gz RGOMEOHDDSNIEF-FQEVSTJZSA-N -1 3 446.569 3.852 1 30 IHEFHM CCc1cc(COc2ccc(N3CCCN([C@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000040875545 563109445 /nfs/dbraw/zinc/10/94/45/563109445.db2.gz YCVUMNNLLFJCIY-QGZVFWFLSA-N -1 3 448.523 3.902 1 30 IHEFHM O=C(N=S(=O)([O-])c1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1 ZINC000043120257 563118853 /nfs/dbraw/zinc/11/88/53/563118853.db2.gz SFPGIRFFPMPQLC-UHFFFAOYSA-N -1 3 441.528 3.836 1 30 IHEFHM CCCCCCC[C@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)[N-]C1=O ZINC000049757313 563139225 /nfs/dbraw/zinc/13/92/25/563139225.db2.gz XKIXGWZHMAQQHW-XMMPIXPASA-N -1 3 430.593 3.979 1 30 IHEFHM CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H](F)C(=O)N[O-] ZINC000013587660 562995810 /nfs/dbraw/zinc/99/58/10/562995810.db2.gz WBBDAFNZCVVXMZ-KCXAZCMYSA-N -1 3 448.322 3.573 1 30 IHEFHM O=C(C#Cc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013559270 562993910 /nfs/dbraw/zinc/99/39/10/562993910.db2.gz QTTGTNNZAWORTH-AREMUKBSSA-N -1 3 434.451 3.740 1 30 IHEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000026378174 563031285 /nfs/dbraw/zinc/03/12/85/563031285.db2.gz VUKVKJUEOPXROO-SNVBAGLBSA-N -1 3 427.244 3.830 1 30 IHEFHM O=C1c2ncc3c(c(COCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1[O-] ZINC000071296606 563161757 /nfs/dbraw/zinc/16/17/57/563161757.db2.gz IAXBEGBPXILDAQ-UHFFFAOYSA-N -1 3 446.482 3.766 1 30 IHEFHM