smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)c(C[N@@H+]1CCn3nnc(CCC(=O)N4CCCC4)c3C1)cn2C ZINC000581792113 1078774609 /nfs/dbraw/zinc/77/46/09/1078774609.db2.gz AAQRCAIXMBHBMD-UHFFFAOYSA-N 1 2 422.533 2.349 50 0 HEAALO COc1ccc2c(c1)c(C[N@H+]1CCn3nnc(CCC(=O)N4CCCC4)c3C1)cn2C ZINC000581792113 1078774612 /nfs/dbraw/zinc/77/46/12/1078774612.db2.gz AAQRCAIXMBHBMD-UHFFFAOYSA-N 1 2 422.533 2.349 50 0 HEAALO CCn1cc(S(=O)(=O)N2CCC[C@H](n3c(C)c[nH+]c3-c3ccncc3)C2)cn1 ZINC000581807521 1078783964 /nfs/dbraw/zinc/78/39/64/1078783964.db2.gz NVGWAKOFSJQOKJ-KRWDZBQOSA-N 1 2 400.508 2.496 50 0 HEAALO CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000002268651 132250991 /nfs/dbraw/zinc/25/09/91/132250991.db2.gz RCKXYWLAHTUGMB-UHFFFAOYSA-N 1 2 412.465 2.435 50 0 HEAALO CCOC(=O)N1CCN(c2nc(N(C)c3ccccc3)nc(-n3cc[nH+]c3)n2)CC1 ZINC000004171627 132272531 /nfs/dbraw/zinc/27/25/31/132272531.db2.gz AJBFJKPHLHWLLP-UHFFFAOYSA-N 1 2 408.466 2.104 50 0 HEAALO COC(=O)c1ccccc1NC(=O)CSc1nc(N2CCOCC2)cc(C)[nH+]1 ZINC000010383753 132345934 /nfs/dbraw/zinc/34/59/34/132345934.db2.gz GSELDSXYTMCZEN-UHFFFAOYSA-N 1 2 402.476 2.139 50 0 HEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)C1CCN(C(=O)c2cccs2)CC1 ZINC000010719620 132346458 /nfs/dbraw/zinc/34/64/58/132346458.db2.gz XMGTUXYJQCLWCS-UHFFFAOYSA-N 1 2 414.531 2.148 50 0 HEAALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1OC ZINC000019560605 132467981 /nfs/dbraw/zinc/46/79/81/132467981.db2.gz NNPBGOFBGXVKJE-HXUWFJFHSA-N 1 2 423.513 2.196 50 0 HEAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccs4)CC3)[nH+]c(C)n2)n1 ZINC000023144472 132478655 /nfs/dbraw/zinc/47/86/55/132478655.db2.gz GRDHXULJNRBXIW-UHFFFAOYSA-N 1 2 418.548 2.160 50 0 HEAALO CC(=O)c1cccc(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)c1 ZINC000044901599 518429283 /nfs/dbraw/zinc/42/92/83/518429283.db2.gz XBROJHPYMLVNDW-UHFFFAOYSA-N 1 2 402.472 2.409 50 0 HEAALO CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC[NH+]3CCOCC3)c12 ZINC000020546980 521260866 /nfs/dbraw/zinc/26/08/66/521260866.db2.gz HTFKSLUNDSZHDO-UHFFFAOYSA-N 1 2 402.491 2.271 50 0 HEAALO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2-n2cc[nH+]c2)c1 ZINC000032778080 521982503 /nfs/dbraw/zinc/98/25/03/521982503.db2.gz DAXUJVLGEVKYME-UHFFFAOYSA-N 1 2 419.894 2.101 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000020568033 526319865 /nfs/dbraw/zinc/31/98/65/526319865.db2.gz PHWIJVQDQVTIRJ-OAQYLSRUSA-N 1 2 415.515 2.116 50 0 HEAALO O=C(CNC(=O)c1cccc(Cl)c1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000032721177 526859495 /nfs/dbraw/zinc/85/94/95/526859495.db2.gz LWVNTOHVMSVCIV-INIZCTEOSA-N 1 2 407.923 2.321 50 0 HEAALO O=C(COCc1nc2ccccc2s1)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000031939844 526942088 /nfs/dbraw/zinc/94/20/88/526942088.db2.gz NBXREIBYQRJIIM-LJQANCHMSA-N 1 2 407.561 2.137 50 0 HEAALO Cc1nc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3c(-c3ccccc3Cl)n2n1 ZINC000040398391 527200793 /nfs/dbraw/zinc/20/07/93/527200793.db2.gz IOHOTWXPJPQQSB-UHFFFAOYSA-N 1 2 424.892 2.400 50 0 HEAALO Cn1cc(NC(=O)c2ccc(NC(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)cn1 ZINC000072405727 527273511 /nfs/dbraw/zinc/27/35/11/527273511.db2.gz VOEWAYGTWWNADE-UHFFFAOYSA-N 1 2 405.462 2.422 50 0 HEAALO O=c1c(Cl)c(NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cnn1Cc1ccccc1 ZINC000032908997 527452257 /nfs/dbraw/zinc/45/22/57/527452257.db2.gz IHXOQCYUOWACFG-MJGOQNOKSA-N 1 2 418.925 2.094 50 0 HEAALO OCC[C@@H]1CN(Cc2cnc(N3CCOCC3)s2)CC[N@@H+]1Cc1ccsc1 ZINC000020536880 527567051 /nfs/dbraw/zinc/56/70/51/527567051.db2.gz HUEGXYNPQDDMDI-QGZVFWFLSA-N 1 2 408.593 2.110 50 0 HEAALO OCC[C@@H]1CN(Cc2cnc(N3CCOCC3)s2)CC[N@H+]1Cc1ccsc1 ZINC000020536880 527567055 /nfs/dbraw/zinc/56/70/55/527567055.db2.gz HUEGXYNPQDDMDI-QGZVFWFLSA-N 1 2 408.593 2.110 50 0 HEAALO OCC[C@@H]1C[N@H+](Cc2cnc(N3CCOCC3)s2)CCN1Cc1ccsc1 ZINC000020536880 527567060 /nfs/dbraw/zinc/56/70/60/527567060.db2.gz HUEGXYNPQDDMDI-QGZVFWFLSA-N 1 2 408.593 2.110 50 0 HEAALO OCC[C@@H]1C[N@@H+](Cc2cnc(N3CCOCC3)s2)CCN1Cc1ccsc1 ZINC000020536880 527567067 /nfs/dbraw/zinc/56/70/67/527567067.db2.gz HUEGXYNPQDDMDI-QGZVFWFLSA-N 1 2 408.593 2.110 50 0 HEAALO Cc1ccc(OC[C@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=N)cc1 ZINC000000789768 557081045 /nfs/dbraw/zinc/08/10/45/557081045.db2.gz ANBOODCPHRWWQQ-LJQANCHMSA-N 1 2 410.518 2.003 50 0 HEAALO CN1OC[C@@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1ccccc1F ZINC000034669304 557362760 /nfs/dbraw/zinc/36/27/60/557362760.db2.gz GPLJCJGEHOWURL-NHCUHLMSSA-N 1 2 419.522 2.260 50 0 HEAALO Cc1ccc(OC[C@@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=N)cc1 ZINC000002842045 557401608 /nfs/dbraw/zinc/40/16/08/557401608.db2.gz ANBOODCPHRWWQQ-IBGZPJMESA-N 1 2 410.518 2.003 50 0 HEAALO CC[NH+](CC)CCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974458 557776013 /nfs/dbraw/zinc/77/60/13/557776013.db2.gz CBXCBCQCNUREHD-UHFFFAOYSA-N 1 2 406.508 2.026 50 0 HEAALO COc1cc(C)c(C[NH+]2CCN(C[C@@H](O)COCc3ccco3)CC2)cc1OC ZINC000022780528 557819697 /nfs/dbraw/zinc/81/96/97/557819697.db2.gz VLGYPDQBRMZTFZ-LJQANCHMSA-N 1 2 404.507 2.301 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(OC)c1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853801 557840411 /nfs/dbraw/zinc/84/04/11/557840411.db2.gz LTSDOXLHDBIJIU-INIZCTEOSA-N 1 2 415.519 2.354 50 0 HEAALO CCCS(=O)(=O)c1ncc(CN(Cc2[nH+]ccn2C)C(C)C)n1C[C@H]1CCCO1 ZINC000011819897 558282939 /nfs/dbraw/zinc/28/29/39/558282939.db2.gz JZQIGTKSRRQMQI-GOSISDBHSA-N 1 2 423.583 2.390 50 0 HEAALO Cn1cc(CN2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)c(-c2cccc(Cl)c2)n1 ZINC000019794436 558283736 /nfs/dbraw/zinc/28/37/36/558283736.db2.gz VAMVCVMZUMEBQJ-SFHVURJKSA-N 1 2 408.955 2.045 50 0 HEAALO CC[NH+]1CCN(Cc2cnc(S(=O)(=O)C3CCCCCC3)n2CCOC)CC1 ZINC000019795278 558284289 /nfs/dbraw/zinc/28/42/89/558284289.db2.gz JMJAHDVNLZHLEJ-UHFFFAOYSA-N 1 2 412.600 2.164 50 0 HEAALO CCOC(=O)C[C@H]1CCCCN1C(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1 ZINC000011878655 558293184 /nfs/dbraw/zinc/29/31/84/558293184.db2.gz PJPVGRZMLCHTOV-GOSISDBHSA-N 1 2 420.558 2.020 50 0 HEAALO O=C(NCc1nnc2n1CC[N@@H+](C/C(Cl)=C/c1ccccc1)CC2)[C@H]1CCOC1 ZINC000019839057 558293269 /nfs/dbraw/zinc/29/32/69/558293269.db2.gz ZBJYPEZDXKXXPZ-KMTKGMGQSA-N 1 2 415.925 2.069 50 0 HEAALO O=C(NCc1nnc2n1CC[N@H+](C/C(Cl)=C/c1ccccc1)CC2)[C@H]1CCOC1 ZINC000019839057 558293271 /nfs/dbraw/zinc/29/32/71/558293271.db2.gz ZBJYPEZDXKXXPZ-KMTKGMGQSA-N 1 2 415.925 2.069 50 0 HEAALO COc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(OC)c3OC)CC2)cc1 ZINC000019842079 558294135 /nfs/dbraw/zinc/29/41/35/558294135.db2.gz KKGINFHUHWGZRA-UHFFFAOYSA-N 1 2 400.475 2.436 50 0 HEAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000019881655 558301027 /nfs/dbraw/zinc/30/10/27/558301027.db2.gz SRRZKKSLJJDPAO-GOSISDBHSA-N 1 2 411.433 2.004 50 0 HEAALO COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)c1 ZINC000019897333 558303941 /nfs/dbraw/zinc/30/39/41/558303941.db2.gz WOMMXMOORCBNMY-UHFFFAOYSA-N 1 2 413.474 2.018 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000020230665 558350109 /nfs/dbraw/zinc/35/01/09/558350109.db2.gz QYXCYVVCEUXUQG-UHFFFAOYSA-N 1 2 403.504 2.030 50 0 HEAALO Cc1nc(NC(=O)CN2CC[NH+](Cc3ccc(F)cc3)CC2)sc1C(=O)N(C)C ZINC000020343292 558356038 /nfs/dbraw/zinc/35/60/38/558356038.db2.gz UBOAMDKHROKERV-UHFFFAOYSA-N 1 2 419.526 2.049 50 0 HEAALO CCOC(=O)c1c(C)c(C(=O)NCC[NH+]2CCOCC2)c(C)n1Cc1ccccc1 ZINC000020356159 558357389 /nfs/dbraw/zinc/35/73/89/558357389.db2.gz IAIZFWWCBGWCCN-UHFFFAOYSA-N 1 2 413.518 2.392 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)N(C)C[C@@H]2Cc3ccccc3O2)CC1 ZINC000012429522 558404559 /nfs/dbraw/zinc/40/45/59/558404559.db2.gz YEGNFBXXQNILOY-IBGZPJMESA-N 1 2 412.538 2.147 50 0 HEAALO O=C([C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC2(C=Cc3ccccc32)CC1 ZINC000020785501 558413898 /nfs/dbraw/zinc/41/38/98/558413898.db2.gz ZINTUROXKJEBSO-OAQYLSRUSA-N 1 2 423.557 2.144 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CC(=O)NCc2csc(-c3ccccc3)n2)CC1 ZINC000012710982 558452356 /nfs/dbraw/zinc/45/23/56/558452356.db2.gz RPCAUSVGOPAKBT-UHFFFAOYSA-N 1 2 411.535 2.345 50 0 HEAALO Cc1nc(-c2cccc(NC(=O)CN3CC[NH+](CC(=O)NC(C)C)CC3)c2)cs1 ZINC000022356574 558482730 /nfs/dbraw/zinc/48/27/30/558482730.db2.gz FIYWTESDAOIUPC-UHFFFAOYSA-N 1 2 415.563 2.199 50 0 HEAALO Cc1ccc(CN(C)C(=O)C[NH+]2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000022784280 558510572 /nfs/dbraw/zinc/51/05/72/558510572.db2.gz XWHGUGUKUTZLFR-UHFFFAOYSA-N 1 2 412.509 2.349 50 0 HEAALO O=C(C[NH+]1CCN(c2nc(-c3ccsc3)nc3ccccc32)CC1)N1CCOCC1 ZINC000022814223 558514241 /nfs/dbraw/zinc/51/42/41/558514241.db2.gz MDPKINQXANATIK-UHFFFAOYSA-N 1 2 423.542 2.339 50 0 HEAALO CN(C)C(=O)[C@@H](c1ccccc1)[NH+]1CCN([C@H](C(=O)N(C)C)c2ccccc2)CC1 ZINC000022934609 558525846 /nfs/dbraw/zinc/52/58/46/558525846.db2.gz HHIPJPORNXPWDN-SZPZYZBQSA-N 1 2 408.546 2.263 50 0 HEAALO CN(C)C(=O)[C@@H](c1ccccc1)N1CC[NH+]([C@H](C(=O)N(C)C)c2ccccc2)CC1 ZINC000022934609 558525849 /nfs/dbraw/zinc/52/58/49/558525849.db2.gz HHIPJPORNXPWDN-SZPZYZBQSA-N 1 2 408.546 2.263 50 0 HEAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc2c(c1)OCO2 ZINC000013465350 558533304 /nfs/dbraw/zinc/53/33/04/558533304.db2.gz GBISTPWCQUDRLG-UHFFFAOYSA-N 1 2 422.407 2.268 50 0 HEAALO COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CC[NH+](CCO)CC1 ZINC000023119771 558535315 /nfs/dbraw/zinc/53/53/15/558535315.db2.gz BXLJUZYSORRCLU-LADGPHEKSA-N 1 2 423.513 2.071 50 0 HEAALO COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(CCO)CC1 ZINC000023119771 558535319 /nfs/dbraw/zinc/53/53/19/558535319.db2.gz BXLJUZYSORRCLU-LADGPHEKSA-N 1 2 423.513 2.071 50 0 HEAALO CC(=O)N(c1nc(CN2CC[NH+](CC(=O)NC3CC3)CC2)cs1)c1ccccc1 ZINC000023248506 558545591 /nfs/dbraw/zinc/54/55/91/558545591.db2.gz IFTPNHDBZPMBSF-UHFFFAOYSA-N 1 2 413.547 2.224 50 0 HEAALO O=C(CN1CC[NH+](C[C@H](O)COc2ccc(F)cc2)CC1)Nc1ccccc1Cl ZINC000023248481 558545643 /nfs/dbraw/zinc/54/56/43/558545643.db2.gz VQLYRSMBEUWROO-KRWDZBQOSA-N 1 2 421.900 2.475 50 0 HEAALO Cn1c2nc3n(cc(-c4ccccc4)n3-c3cc[nH+]cc3Cl)c2c(=O)n(C)c1=O ZINC000013618170 558549836 /nfs/dbraw/zinc/54/98/36/558549836.db2.gz GIAGMQIZKHVVJK-UHFFFAOYSA-N 1 2 406.833 2.391 50 0 HEAALO O=C(Cc1ccc2c(c1)OCO2)N1CCOc2ccc(C[NH+]3CCOCC3)cc2C1 ZINC000023337900 558550003 /nfs/dbraw/zinc/55/00/03/558550003.db2.gz ZTNKJOIYFVDEAK-UHFFFAOYSA-N 1 2 410.470 2.211 50 0 HEAALO COc1cccc([C@H](NC(=O)CCn2cnc3sccc3c2=O)c2[nH+]ccn2C)c1 ZINC000024021079 558584787 /nfs/dbraw/zinc/58/47/87/558584787.db2.gz LMPKMFOJRHRABD-SFHVURJKSA-N 1 2 423.498 2.496 50 0 HEAALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000013758119 558590760 /nfs/dbraw/zinc/59/07/60/558590760.db2.gz HVIXPXVHNXOPOK-UHFFFAOYSA-N 1 2 407.474 2.419 50 0 HEAALO Cc1ccc(N2C[C@H](C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2=O)cc1F ZINC000024981188 558624334 /nfs/dbraw/zinc/62/43/34/558624334.db2.gz FOWDSDPTFYBPCS-QGZVFWFLSA-N 1 2 412.465 2.035 50 0 HEAALO COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CC[NH+](CCO)CC2)c1 ZINC000025637798 558646396 /nfs/dbraw/zinc/64/63/96/558646396.db2.gz DVAITLHBTHXFKN-UHFFFAOYSA-N 1 2 424.476 2.437 50 0 HEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)N2Cc3nc4ccccc4c(=O)n3CC2=O)cc1 ZINC000025686221 558647838 /nfs/dbraw/zinc/64/78/38/558647838.db2.gz YUSLSDSNWQMFPU-NRFANRHFSA-N 1 2 418.497 2.121 50 0 HEAALO O=C([O-])c1ccc(N2C(=O)C[C@@H]([NH2+]C3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000023550169 558781903 /nfs/dbraw/zinc/78/19/03/558781903.db2.gz ATFHLEFAUSFCHV-HXUWFJFHSA-N 1 2 407.470 2.271 50 0 HEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)NC3CCCCC3)c2)CC1 ZINC000035360248 558790628 /nfs/dbraw/zinc/79/06/28/558790628.db2.gz OMTWINSYGYWTGQ-UHFFFAOYSA-N 1 2 409.552 2.084 50 0 HEAALO CC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000032976268 558803262 /nfs/dbraw/zinc/80/32/62/558803262.db2.gz KQTFXZNMMVKNFL-UHFFFAOYSA-N 1 2 401.488 2.078 50 0 HEAALO O=C(c1ccc(F)cc1Cl)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038541435 558812728 /nfs/dbraw/zinc/81/27/28/558812728.db2.gz RXYGXNDSMRVRNX-UHFFFAOYSA-N 1 2 405.861 2.068 50 0 HEAALO O=C(c1ccc(F)cc1Cl)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038541435 558812729 /nfs/dbraw/zinc/81/27/29/558812729.db2.gz RXYGXNDSMRVRNX-UHFFFAOYSA-N 1 2 405.861 2.068 50 0 HEAALO Cc1nc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1 ZINC000038828875 558816137 /nfs/dbraw/zinc/81/61/37/558816137.db2.gz KRBRNIORZBLHAL-UHFFFAOYSA-N 1 2 424.892 2.400 50 0 HEAALO CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033034203 558858303 /nfs/dbraw/zinc/85/83/03/558858303.db2.gz BNYXWBXJIITNSN-UHFFFAOYSA-N 1 2 408.549 2.098 50 0 HEAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)Nc1ccc(CN2CCOC2=O)cc1 ZINC000057992766 558893022 /nfs/dbraw/zinc/89/30/22/558893022.db2.gz DLNLSUSVKPHKOS-UHFFFAOYSA-N 1 2 411.462 2.192 50 0 HEAALO COc1ccc(C(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)cc1OC(F)F ZINC000058169192 558907654 /nfs/dbraw/zinc/90/76/54/558907654.db2.gz YHPUUUHXINOOSD-UHFFFAOYSA-N 1 2 411.449 2.067 50 0 HEAALO COc1ccc(C(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)cc1OC(F)F ZINC000058169192 558907657 /nfs/dbraw/zinc/90/76/57/558907657.db2.gz YHPUUUHXINOOSD-UHFFFAOYSA-N 1 2 411.449 2.067 50 0 HEAALO O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CC[NH+](Cc2ccccn2)CC1 ZINC000033237546 558914353 /nfs/dbraw/zinc/91/43/53/558914353.db2.gz DYWMNXJXGIZQIL-UHFFFAOYSA-N 1 2 410.562 2.449 50 0 HEAALO CCCOc1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)ccc1Br ZINC000019619470 558947090 /nfs/dbraw/zinc/94/70/90/558947090.db2.gz LRMPUTXPISZDNI-UHFFFAOYSA-N 1 2 421.357 2.239 50 0 HEAALO COc1cc(NC(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)cc(OC)c1 ZINC000065364256 558975383 /nfs/dbraw/zinc/97/53/83/558975383.db2.gz CEOQNGOQSZRQKS-UHFFFAOYSA-N 1 2 423.477 2.342 50 0 HEAALO COCC[N@H+](Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(=O)n2ccsc2n1 ZINC000033069003 558982265 /nfs/dbraw/zinc/98/22/65/558982265.db2.gz YNYQPDAOHRIZIX-UHFFFAOYSA-N 1 2 419.503 2.430 50 0 HEAALO COCC[N@@H+](Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(=O)n2ccsc2n1 ZINC000033069003 558982267 /nfs/dbraw/zinc/98/22/67/558982267.db2.gz YNYQPDAOHRIZIX-UHFFFAOYSA-N 1 2 419.503 2.430 50 0 HEAALO CC(=O)N1CCc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2C1 ZINC000077457903 559005929 /nfs/dbraw/zinc/00/59/29/559005929.db2.gz VXEKCNLGWQOZQS-UHFFFAOYSA-N 1 2 413.543 2.098 50 0 HEAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(O)CC2)cc1OC ZINC000023157083 559022073 /nfs/dbraw/zinc/02/20/73/559022073.db2.gz NCTQIXGQTVJHEG-MRXNPFEDSA-N 1 2 404.492 2.368 50 0 HEAALO CC[C@@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(C)cc1 ZINC000023266629 559074399 /nfs/dbraw/zinc/07/43/99/559074399.db2.gz XKAMELOGAAVBJD-OAQYLSRUSA-N 1 2 400.567 2.192 50 0 HEAALO CC1(C)C[C@H](C(=O)N2CCC3(CC2)c2[nH+]c[nH]c2CCN3C(=O)C2CC2)CCO1 ZINC000095518066 559084817 /nfs/dbraw/zinc/08/48/17/559084817.db2.gz MQTIQQKGDUHHKX-MRXNPFEDSA-N 1 2 400.523 2.227 50 0 HEAALO CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COCc2ccccc2)CC1 ZINC000096280301 559108719 /nfs/dbraw/zinc/10/87/19/559108719.db2.gz WINARIQLMRLNPK-QFIPXVFZSA-N 1 2 401.551 2.432 50 0 HEAALO O=C(Nc1ccc(S(=O)(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cc1)c1cnccn1 ZINC000408521043 559215152 /nfs/dbraw/zinc/21/51/52/559215152.db2.gz GDJKMQVEJIOHGE-UHFFFAOYSA-N 1 2 412.475 2.020 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)NCCc4ncnn4C)csc3C2)nc1 ZINC000426504484 559274651 /nfs/dbraw/zinc/27/46/51/559274651.db2.gz MSXXHKHNALVWLY-UHFFFAOYSA-N 1 2 410.547 2.365 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)NCCc4ncnn4C)csc3C2)nc1 ZINC000426504484 559274652 /nfs/dbraw/zinc/27/46/52/559274652.db2.gz MSXXHKHNALVWLY-UHFFFAOYSA-N 1 2 410.547 2.365 50 0 HEAALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1nnc(C2CCC2)s1 ZINC000061717962 559292751 /nfs/dbraw/zinc/29/27/51/559292751.db2.gz ZPNQFCZELYZGJG-UHFFFAOYSA-N 1 2 400.508 2.268 50 0 HEAALO O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1cccc(Br)c1 ZINC000061718352 559293088 /nfs/dbraw/zinc/29/30/88/559293088.db2.gz IUMFRIVXRAAOGA-UHFFFAOYSA-N 1 2 418.295 2.314 50 0 HEAALO O=c1occ(C[NH+]2CCSCC2)c([O-])c1C[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000101374025 560793482 /nfs/dbraw/zinc/79/34/82/560793482.db2.gz NCJXNRDIQRHUIC-IBGZPJMESA-N 1 2 402.516 2.468 50 0 HEAALO O=c1occ(C[NH+]2CCSCC2)c([O-])c1C[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000101374025 560793483 /nfs/dbraw/zinc/79/34/83/560793483.db2.gz NCJXNRDIQRHUIC-IBGZPJMESA-N 1 2 402.516 2.468 50 0 HEAALO Cc1cc(N2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000102835443 560829805 /nfs/dbraw/zinc/82/98/05/560829805.db2.gz ZLEBJDAQXARZEC-LJQANCHMSA-N 1 2 407.518 2.358 50 0 HEAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1 ZINC000049694074 568453286 /nfs/dbraw/zinc/45/32/86/568453286.db2.gz LBQYSDVAFTXWAC-VAWYXSNFSA-N 1 2 424.567 2.365 50 0 HEAALO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000007856747 568486004 /nfs/dbraw/zinc/48/60/04/568486004.db2.gz SFEZCQIVQMTUHQ-AUSIDOKSSA-N 1 2 423.517 2.137 50 0 HEAALO Cn1cccc1[C@H]1CCC[N@H+]1CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000007856747 568486005 /nfs/dbraw/zinc/48/60/05/568486005.db2.gz SFEZCQIVQMTUHQ-AUSIDOKSSA-N 1 2 423.517 2.137 50 0 HEAALO O=C(OCC[NH+]1CCOCC1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000020393784 568604053 /nfs/dbraw/zinc/60/40/53/568604053.db2.gz AXKFBFHKUPUYQP-XMHGGMMESA-N 1 2 424.453 2.062 50 0 HEAALO C[C@H](C(=O)Nc1ccc(F)cc1F)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401223 568605057 /nfs/dbraw/zinc/60/50/57/568605057.db2.gz QEXWBPLRTBJADG-MRXNPFEDSA-N 1 2 408.493 2.312 50 0 HEAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(C)c(C)c3)c1O)[NH2+]CC2 ZINC000020410510 568605181 /nfs/dbraw/zinc/60/51/81/568605181.db2.gz BLJQLNMFTUTWAG-FQEVSTJZSA-N 1 2 423.469 2.101 50 0 biogenic HEAALO CCC(CC)[C@H](C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)[NH+]1CCOCC1 ZINC000095401783 568605273 /nfs/dbraw/zinc/60/52/73/568605273.db2.gz NZJVVQOPLQUMGT-FCHUYYIVSA-N 1 2 421.557 2.452 50 0 HEAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+](CCO)[C@@H]2CCS(=O)(=O)C2)o1 ZINC000095453780 568615976 /nfs/dbraw/zinc/61/59/76/568615976.db2.gz XCULWNQCRYCIHH-LJQANCHMSA-N 1 2 415.515 2.422 50 0 HEAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+](CCO)[C@@H]2CCS(=O)(=O)C2)o1 ZINC000095453780 568615978 /nfs/dbraw/zinc/61/59/78/568615978.db2.gz XCULWNQCRYCIHH-LJQANCHMSA-N 1 2 415.515 2.422 50 0 HEAALO COc1ccccc1-n1cc(C(=O)NCC[NH+]2CCOCC2)c2ccccc2c1=O ZINC000095476345 568630335 /nfs/dbraw/zinc/63/03/35/568630335.db2.gz CRAKWYDCJBVOJT-UHFFFAOYSA-N 1 2 407.470 2.061 50 0 HEAALO Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000095482520 568634702 /nfs/dbraw/zinc/63/47/02/568634702.db2.gz YZHZJDRSOXADST-KRWDZBQOSA-N 1 2 401.532 2.422 50 0 HEAALO O=C(CCCCCn1c(=O)c2ccccc2[nH]c1=S)NCCC[NH+]1CCOCC1 ZINC000020643538 568638529 /nfs/dbraw/zinc/63/85/29/568638529.db2.gz JYDLNONZDFBGDV-UHFFFAOYSA-N 1 2 418.563 2.458 50 0 HEAALO CCOCCCn1c(=O)c2ccc(C(=O)NCC[NH+](CC)CC)cc2[nH]c1=S ZINC000020644004 568639028 /nfs/dbraw/zinc/63/90/28/568639028.db2.gz BBGAESRMBISXMM-UHFFFAOYSA-N 1 2 406.552 2.183 50 0 HEAALO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)C2CCN(C(C)=O)CC2)cc1 ZINC000020730265 568640924 /nfs/dbraw/zinc/64/09/24/568640924.db2.gz FHOYXOODITYNOS-UHFFFAOYSA-N 1 2 420.579 2.037 50 0 HEAALO O=C(c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020917867 568650826 /nfs/dbraw/zinc/65/08/26/568650826.db2.gz FWBADOSQEKPIAJ-UHFFFAOYSA-N 1 2 416.547 2.147 50 0 HEAALO CC(C)[C@H](O)C1(CNC(=O)CS(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)CC1 ZINC000095987121 568676799 /nfs/dbraw/zinc/67/67/99/568676799.db2.gz UALJPCFSNWYJEB-FQEVSTJZSA-N 1 2 423.579 2.332 50 0 HEAALO C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccccc2Cn2cc[nH+]c2)C[C@@H](C)O1 ZINC000095993351 568678070 /nfs/dbraw/zinc/67/80/70/568678070.db2.gz DFENLKDBZHQQMH-GGPKGHCWSA-N 1 2 418.563 2.194 50 0 HEAALO CCOc1ccc(NC(=O)[C@@H](C)[N@@H+]2CCC[C@@H](CNS(=O)(=O)C(C)C)C2)cc1 ZINC000229737758 568715070 /nfs/dbraw/zinc/71/50/70/568715070.db2.gz OFKKOKQYENZXKQ-SJORKVTESA-N 1 2 411.568 2.452 50 0 HEAALO CCOc1ccc(NC(=O)[C@@H](C)[N@H+]2CCC[C@@H](CNS(=O)(=O)C(C)C)C2)cc1 ZINC000229737758 568715074 /nfs/dbraw/zinc/71/50/74/568715074.db2.gz OFKKOKQYENZXKQ-SJORKVTESA-N 1 2 411.568 2.452 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cnn2c1nc(-c1ccccc1)cc2C(F)(F)F ZINC000021922913 568761021 /nfs/dbraw/zinc/76/10/21/568761021.db2.gz AUQLRIBJOAUXAW-UHFFFAOYSA-N 1 2 419.407 2.477 50 0 HEAALO COCCN1CC[C@H]([N@@H+]2CCCN(C(=O)c3cc4c(s3)CCCC4)CC2)C1=O ZINC000097077668 568767306 /nfs/dbraw/zinc/76/73/06/568767306.db2.gz LNAZXQSEKCYUFB-KRWDZBQOSA-N 1 2 405.564 2.022 50 0 HEAALO COCCN1CC[C@H]([N@H+]2CCCN(C(=O)c3cc4c(s3)CCCC4)CC2)C1=O ZINC000097077668 568767307 /nfs/dbraw/zinc/76/73/07/568767307.db2.gz LNAZXQSEKCYUFB-KRWDZBQOSA-N 1 2 405.564 2.022 50 0 HEAALO CC(C)NC(=O)C[NH+]1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000097058972 568767311 /nfs/dbraw/zinc/76/73/11/568767311.db2.gz ILWLXTKQUOMNRQ-ZDUSSCGKSA-N 1 2 401.338 2.463 50 0 HEAALO C[C@@H](NC(=O)C(=O)NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000056997950 568822927 /nfs/dbraw/zinc/82/29/27/568822927.db2.gz GIOUHOBZHDCVIJ-QGZVFWFLSA-N 1 2 414.937 2.456 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCSCC2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415510 568834120 /nfs/dbraw/zinc/83/41/20/568834120.db2.gz DVQGQJWUVQIRTG-GOSISDBHSA-N 1 2 405.520 2.305 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415510 568834122 /nfs/dbraw/zinc/83/41/22/568834122.db2.gz DVQGQJWUVQIRTG-GOSISDBHSA-N 1 2 405.520 2.305 50 0 HEAALO COc1ccc([C@@H](NC(=O)Cn2c(C)nc3ccccc3c2=O)c2[nH+]ccn2C)cc1 ZINC000012535567 568845254 /nfs/dbraw/zinc/84/52/54/568845254.db2.gz IQUSAPVDQAUJEP-OAQYLSRUSA-N 1 2 417.469 2.353 50 0 HEAALO Cc1nnc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)s1 ZINC000299781822 568874913 /nfs/dbraw/zinc/87/49/13/568874913.db2.gz XQEHBAZNKMWTOL-GOSISDBHSA-N 1 2 420.510 2.256 50 0 HEAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1C ZINC000012620846 568877259 /nfs/dbraw/zinc/87/72/59/568877259.db2.gz JVUCHMAVBRTZSM-BBWFWOEESA-N 1 2 411.568 2.462 50 0 HEAALO 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/nfs/dbraw/zinc/21/78/11/569217811.db2.gz NQDVRDXEKVLOPG-UHFFFAOYSA-N 1 2 401.482 2.347 50 0 HEAALO COc1ccc(OC)c(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCCCC2)c1 ZINC000065295070 569218710 /nfs/dbraw/zinc/21/87/10/569218710.db2.gz CKHPPMYKKCNDKS-UHFFFAOYSA-N 1 2 410.478 2.150 50 0 HEAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)N1CCCCC1 ZINC000065295464 569218735 /nfs/dbraw/zinc/21/87/35/569218735.db2.gz QGHJTNROVXWCGH-UHFFFAOYSA-N 1 2 405.506 2.165 50 0 HEAALO COc1cccc(N2CC[N@H+](CC(=O)NC(=O)NCc3cccs3)C[C@@H]2C)c1 ZINC000089939393 569269261 /nfs/dbraw/zinc/26/92/61/569269261.db2.gz YTMOAZSOHBLVCN-HNNXBMFYSA-N 1 2 402.520 2.293 50 0 HEAALO COc1cccc(N2CC[N@@H+](CC(=O)NC(=O)NCc3cccs3)C[C@@H]2C)c1 ZINC000089939393 569269263 /nfs/dbraw/zinc/26/92/63/569269263.db2.gz YTMOAZSOHBLVCN-HNNXBMFYSA-N 1 2 402.520 2.293 50 0 HEAALO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000252444212 569285926 /nfs/dbraw/zinc/28/59/26/569285926.db2.gz SFEZCQIVQMTUHQ-WMZHIEFXSA-N 1 2 423.517 2.137 50 0 HEAALO Cn1cccc1[C@@H]1CCC[N@H+]1CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000252444212 569285928 /nfs/dbraw/zinc/28/59/28/569285928.db2.gz SFEZCQIVQMTUHQ-WMZHIEFXSA-N 1 2 423.517 2.137 50 0 HEAALO O=C(C[C@H]1NC(=O)N(Cc2ccco2)C1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000252536226 569292787 /nfs/dbraw/zinc/29/27/87/569292787.db2.gz HXEAZAQQWITZGS-BTZGUFSASA-N 1 2 422.485 2.152 50 0 HEAALO CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000007731174 569304443 /nfs/dbraw/zinc/30/44/43/569304443.db2.gz PUQLVPFBHOHVIW-UHFFFAOYSA-N 1 2 416.472 2.180 50 0 HEAALO COc1cccc(C[N@H+](C)CC(=O)Nc2ccccc2SCC(N)=O)c1OC ZINC000007917670 569321843 /nfs/dbraw/zinc/32/18/43/569321843.db2.gz CZZCPLZFNAGIGZ-UHFFFAOYSA-N 1 2 403.504 2.352 50 0 HEAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2ccccc2SCC(N)=O)c1OC ZINC000007917670 569321844 /nfs/dbraw/zinc/32/18/44/569321844.db2.gz CZZCPLZFNAGIGZ-UHFFFAOYSA-N 1 2 403.504 2.352 50 0 HEAALO COc1cc(Br)c(C[NH2+][C@H]2CCCN(c3nccn(C)c3=O)C2)cc1O ZINC000253429908 569368639 /nfs/dbraw/zinc/36/86/39/569368639.db2.gz HCSKCALYXBJPSB-ZDUSSCGKSA-N 1 2 423.311 2.016 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCC(C)CC2)=NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000054979057 569372869 /nfs/dbraw/zinc/37/28/69/569372869.db2.gz NRCBVDHSKSENFU-IBGZPJMESA-N 1 2 401.463 2.318 50 0 HEAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)CCc2ccccc2)C[C@H](C)O1 ZINC000013037077 569407629 /nfs/dbraw/zinc/40/76/29/569407629.db2.gz WCSWSNAJLJZGCQ-CALCHBBNSA-N 1 2 408.506 2.189 50 0 HEAALO C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(Cc2noc(C(C)(C)C)n2)CC1 ZINC000078822189 569420667 /nfs/dbraw/zinc/42/06/67/569420667.db2.gz BJRRPBHDWGNVQX-HNNXBMFYSA-N 1 2 420.558 2.032 50 0 HEAALO C[N@H+](CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 ZINC000078947736 569421849 /nfs/dbraw/zinc/42/18/49/569421849.db2.gz IUALBJSYERBZKF-RTWAWAEBSA-N 1 2 416.543 2.262 50 0 HEAALO C[N@@H+](CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 ZINC000078947736 569421850 /nfs/dbraw/zinc/42/18/50/569421850.db2.gz IUALBJSYERBZKF-RTWAWAEBSA-N 1 2 416.543 2.262 50 0 HEAALO Cc1sc2ccc(Cl)cc2c1S(=O)(=O)NC1CC[NH+](CC(N)=O)CC1 ZINC000079060380 569426304 /nfs/dbraw/zinc/42/63/04/569426304.db2.gz KMAOEYSJECCQEB-UHFFFAOYSA-N 1 2 401.941 2.091 50 0 HEAALO CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2c(F)cccc2Cl)n(C)c1=O ZINC000008725124 571107922 /nfs/dbraw/zinc/10/79/22/571107922.db2.gz RMDWMZSNLLBEJW-UHFFFAOYSA-N 1 2 404.833 2.105 50 0 HEAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1ccc(F)cc1 ZINC000008769275 571116711 /nfs/dbraw/zinc/11/67/11/571116711.db2.gz NBCMWBMGGBNECN-UHFFFAOYSA-N 1 2 410.449 2.351 50 0 HEAALO O=C(C[NH+]1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCCC1 ZINC000040097085 571162194 /nfs/dbraw/zinc/16/21/94/571162194.db2.gz PVVSYHOZWGDWSO-UHFFFAOYSA-N 1 2 400.401 2.357 50 0 HEAALO COc1cc(CC(=O)NCc2ccc(N3CCO[C@@H](C)C3)[nH+]c2)cc(OC)c1OC ZINC000040112400 571170528 /nfs/dbraw/zinc/17/05/28/571170528.db2.gz RECFBABVPSEHMK-HNNXBMFYSA-N 1 2 415.490 2.191 50 0 HEAALO C[C@@H](c1nc(C2CC2)no1)[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000040153596 571200850 /nfs/dbraw/zinc/20/08/50/571200850.db2.gz HGPQSNNLNYEDHA-LBPRGKRZSA-N 1 2 419.507 2.006 50 0 HEAALO COc1ccc(OC[C@@H](O)C[N@H+](Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229444 571217960 /nfs/dbraw/zinc/21/79/60/571217960.db2.gz YBIFJVOZFCLFHN-OALUTQOASA-N 1 2 423.506 2.263 50 0 HEAALO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229444 571217963 /nfs/dbraw/zinc/21/79/63/571217963.db2.gz YBIFJVOZFCLFHN-OALUTQOASA-N 1 2 423.506 2.263 50 0 HEAALO C[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468651 571261407 /nfs/dbraw/zinc/26/14/07/571261407.db2.gz OOHBSYKTCYVCCH-HNNXBMFYSA-N 1 2 423.498 2.178 50 0 HEAALO C[C@@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009646042 571276426 /nfs/dbraw/zinc/27/64/26/571276426.db2.gz VTSCRNBIGGABNH-OAHLLOKOSA-N 1 2 423.498 2.130 50 0 HEAALO CC1=[NH+]N(C)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2[C@H]1C ZINC000010368877 571301390 /nfs/dbraw/zinc/30/13/90/571301390.db2.gz CDEWDPRORYJPSJ-JTQLQIEISA-N 1 2 404.833 2.124 50 0 HEAALO O=C(CCC(=O)N1CCOCC1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000010420809 571302217 /nfs/dbraw/zinc/30/22/17/571302217.db2.gz RFTAWSYCYMWPEW-UHFFFAOYSA-N 1 2 414.531 2.279 50 0 HEAALO O=C(CCC(=O)N1CCOCC1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000010420809 571302218 /nfs/dbraw/zinc/30/22/18/571302218.db2.gz RFTAWSYCYMWPEW-UHFFFAOYSA-N 1 2 414.531 2.279 50 0 HEAALO Cc1c[nH+]c(-c2cccnc2)n1C[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000581807138 1078784000 /nfs/dbraw/zinc/78/40/00/1078784000.db2.gz CYRVURLWJWEAND-MRXNPFEDSA-N 1 2 400.508 2.088 50 0 HEAALO CC(C)(CNC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)[NH+]1CCOCC1 ZINC000032893530 519251751 /nfs/dbraw/zinc/25/17/51/519251751.db2.gz XRCJYTWCRFXEIL-UHFFFAOYSA-N 1 2 400.479 2.442 50 0 HEAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000032741145 519706456 /nfs/dbraw/zinc/70/64/56/519706456.db2.gz PXFKDZADBNUSFC-UHFFFAOYSA-N 1 2 424.501 2.366 50 0 HEAALO COC(=O)c1sccc1S(=O)(=O)NC[C@@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000032440740 522452589 /nfs/dbraw/zinc/45/25/89/522452589.db2.gz CCIWXYDFZNZXTI-OAHLLOKOSA-N 1 2 423.560 2.024 50 0 HEAALO Cc1cc(O[C@H](C)C(=O)NCC[NH+]2CCOCC2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000020547824 525383166 /nfs/dbraw/zinc/38/31/66/525383166.db2.gz VYFWBHBQGZWGIU-MRXNPFEDSA-N 1 2 414.502 2.196 50 0 HEAALO Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccccc2Cn2cc[nH+]c2)cc1 ZINC000032904447 525580297 /nfs/dbraw/zinc/58/02/97/525580297.db2.gz PRXDCLPPSPXCDJ-KRWDZBQOSA-N 1 2 412.515 2.223 50 0 HEAALO Cc1c(O[C@H](C)C(=O)NCC[NH+]2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3 ZINC000020548050 525883899 /nfs/dbraw/zinc/88/38/99/525883899.db2.gz LFWOFMDOOZOIBD-MRXNPFEDSA-N 1 2 414.502 2.196 50 0 HEAALO O=C(c1cccc(CN2CCCC2=O)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025056656 526754995 /nfs/dbraw/zinc/75/49/95/526754995.db2.gz XYDGPQRZWOOISB-UHFFFAOYSA-N 1 2 421.497 2.496 50 0 HEAALO CCOC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 ZINC000000855305 557102443 /nfs/dbraw/zinc/10/24/43/557102443.db2.gz VAUBRXVNSCCOTK-OAHLLOKOSA-N 1 2 409.280 2.356 50 0 HEAALO CN1OC[C@@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]1c1ccccc1F ZINC000034669306 557362743 /nfs/dbraw/zinc/36/27/43/557362743.db2.gz GPLJCJGEHOWURL-RTWAWAEBSA-N 1 2 419.522 2.260 50 0 HEAALO CC(C)COC[C@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691669 557372020 /nfs/dbraw/zinc/37/20/20/557372020.db2.gz IDPLMIGKWMASKW-YADHBBJMSA-N 1 2 422.541 2.412 50 0 HEAALO CC(C)COC[C@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691669 557372021 /nfs/dbraw/zinc/37/20/21/557372021.db2.gz IDPLMIGKWMASKW-YADHBBJMSA-N 1 2 422.541 2.412 50 0 HEAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 ZINC000022810364 557829265 /nfs/dbraw/zinc/82/92/65/557829265.db2.gz CFEHOUREBDNADB-UHFFFAOYSA-N 1 2 422.529 2.344 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)N(C)CC[C@H](O)c2ccccc2)CC1 ZINC000011707695 558270696 /nfs/dbraw/zinc/27/06/96/558270696.db2.gz VYHOAWNQWWOACD-FQEVSTJZSA-N 1 2 414.554 2.267 50 0 HEAALO O=C(c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1)N1CCC[C@@H](O)C1 ZINC000019772178 558280354 /nfs/dbraw/zinc/28/03/54/558280354.db2.gz WMTSRKJMJSTGIV-BTZGUFSASA-N 1 2 410.518 2.103 50 0 HEAALO O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCn1cc[nH+]c1 ZINC000019869121 558299598 /nfs/dbraw/zinc/29/95/98/558299598.db2.gz JULXEHPPNFASSX-UHFFFAOYSA-N 1 2 414.462 2.404 50 0 HEAALO Nc1c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc2n1-c1ccccc1 ZINC000019939442 558313486 /nfs/dbraw/zinc/31/34/86/558313486.db2.gz NMDRMVHJCSDRFA-UHFFFAOYSA-N 1 2 416.485 2.218 50 0 HEAALO O=C(CCn1nnc2ccccc2c1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020426270 558362230 /nfs/dbraw/zinc/36/22/30/558362230.db2.gz YVJPPSMSDGIIIG-RMKNXTFCSA-N 1 2 403.486 2.039 50 0 HEAALO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000020453532 558367371 /nfs/dbraw/zinc/36/73/71/558367371.db2.gz UHRQJAPHQMDJLW-UHFFFAOYSA-N 1 2 411.456 2.474 50 0 HEAALO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000020453532 558367377 /nfs/dbraw/zinc/36/73/77/558367377.db2.gz UHRQJAPHQMDJLW-UHFFFAOYSA-N 1 2 411.456 2.474 50 0 HEAALO Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc3ccccc32)n[nH]1 ZINC000012299853 558369723 /nfs/dbraw/zinc/36/97/23/558369723.db2.gz BTSQGMHRSYKPOJ-NRFANRHFSA-N 1 2 405.502 2.220 50 0 HEAALO Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc3ccccc32)n[nH]1 ZINC000012299853 558369726 /nfs/dbraw/zinc/36/97/26/558369726.db2.gz BTSQGMHRSYKPOJ-NRFANRHFSA-N 1 2 405.502 2.220 50 0 HEAALO CCn1cc[nH+]c1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000012446192 558414039 /nfs/dbraw/zinc/41/40/39/558414039.db2.gz IVTQUQVWXONNTQ-SFHVURJKSA-N 1 2 421.567 2.094 50 0 HEAALO S=C(NCC[NH+]1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000021841959 558451971 /nfs/dbraw/zinc/45/19/71/558451971.db2.gz NCXDSDZRLDINGI-UHFFFAOYSA-N 1 2 400.552 2.290 50 0 HEAALO CCOC(=O)c1ccc(OC[C@H](O)C[N@H+](C)CC(=O)Nc2ccc(C)cc2)cc1 ZINC000012800174 558471425 /nfs/dbraw/zinc/47/14/25/558471425.db2.gz DNNRYGRXTOKOSJ-LJQANCHMSA-N 1 2 400.475 2.482 50 0 HEAALO CCOC(=O)c1ccc(OC[C@H](O)C[N@@H+](C)CC(=O)Nc2ccc(C)cc2)cc1 ZINC000012800174 558471427 /nfs/dbraw/zinc/47/14/27/558471427.db2.gz DNNRYGRXTOKOSJ-LJQANCHMSA-N 1 2 400.475 2.482 50 0 HEAALO Cc1noc(COc2ccccc2OCC[NH+]2CCN(C(=O)c3ccco3)CC2)n1 ZINC000022521202 558494794 /nfs/dbraw/zinc/49/47/94/558494794.db2.gz YTBNVURGFJEYKD-UHFFFAOYSA-N 1 2 412.446 2.387 50 0 HEAALO C[C@H]1C[NH+](CCNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)C[C@H](C)O1 ZINC000022612093 558502303 /nfs/dbraw/zinc/50/23/03/558502303.db2.gz DHZJJVIEPUPUQM-IRXDYDNUSA-N 1 2 406.486 2.225 50 0 HEAALO CCOc1ccc2oc(=O)cc(CN3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2c1 ZINC000022752922 558507909 /nfs/dbraw/zinc/50/79/09/558507909.db2.gz CWEBXGYZIMRIBG-UHFFFAOYSA-N 1 2 401.507 2.224 50 0 biogenic,in-vitro HEAALO C[C@@H](C(=O)NCCc1cccs1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022802406 558513199 /nfs/dbraw/zinc/51/31/99/558513199.db2.gz KTKXXXZALZOFBT-INIZCTEOSA-N 1 2 401.532 2.342 50 0 HEAALO C[C@@H](C(=O)NCCc1cccs1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022802406 558513201 /nfs/dbraw/zinc/51/32/01/558513201.db2.gz KTKXXXZALZOFBT-INIZCTEOSA-N 1 2 401.532 2.342 50 0 HEAALO COc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000022864269 558517929 /nfs/dbraw/zinc/51/79/29/558517929.db2.gz YESOSWVBGOPOEP-UHFFFAOYSA-N 1 2 404.430 2.380 50 0 HEAALO Cc1ccc([C@@H](C)NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1C ZINC000022930378 558523905 /nfs/dbraw/zinc/52/39/05/558523905.db2.gz TVTDKTZUOLHLDM-HXUWFJFHSA-N 1 2 400.567 2.111 50 0 HEAALO C[C@H](NC(=O)[C@H](C)N1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022930368 558523914 /nfs/dbraw/zinc/52/39/14/558523914.db2.gz XTVRHICJEBUYKV-ROUUACIJSA-N 1 2 404.530 2.022 50 0 HEAALO C[C@H](NC(=O)[C@H](C)[NH+]1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022930368 558523918 /nfs/dbraw/zinc/52/39/18/558523918.db2.gz XTVRHICJEBUYKV-ROUUACIJSA-N 1 2 404.530 2.022 50 0 HEAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3c(F)cccc3F)CC2)C1 ZINC000022932786 558524985 /nfs/dbraw/zinc/52/49/85/558524985.db2.gz MLCTWJWUWOUFND-IYBDPMFKSA-N 1 2 408.493 2.025 50 0 HEAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 ZINC000023369719 558552859 /nfs/dbraw/zinc/55/28/59/558552859.db2.gz HRSVSXIMDQJMLY-IRXDYDNUSA-N 1 2 406.958 2.401 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c(F)c1 ZINC000023370270 558552930 /nfs/dbraw/zinc/55/29/30/558552930.db2.gz PMAIZUSIHWVQSN-QZTJIDSGSA-N 1 2 404.530 2.195 50 0 HEAALO O=S(=O)(NCC1([NH+]2CCOCC2)CCCCC1)c1ccc2c(c1)OCCCO2 ZINC000023863772 558578220 /nfs/dbraw/zinc/57/82/20/558578220.db2.gz FDJZBMBFTBVJKG-UHFFFAOYSA-N 1 2 410.536 2.161 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[N@H+](C)C[C@@H]2c2ccccc2)cc1NC(C)=O ZINC000024032164 558585399 /nfs/dbraw/zinc/58/53/99/558585399.db2.gz RTADAJSODPTREY-LJQANCHMSA-N 1 2 403.504 2.331 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[N@@H+](C)C[C@@H]2c2ccccc2)cc1NC(C)=O ZINC000024032164 558585401 /nfs/dbraw/zinc/58/54/01/558585401.db2.gz RTADAJSODPTREY-LJQANCHMSA-N 1 2 403.504 2.331 50 0 HEAALO O=C(C[N@H+]1CCCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCC1 ZINC000028038402 558689825 /nfs/dbraw/zinc/68/98/25/558689825.db2.gz KIRWJFBGAJKKES-UHFFFAOYSA-N 1 2 420.362 2.312 50 0 HEAALO O=C(C[N@@H+]1CCCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCC1 ZINC000028038402 558689830 /nfs/dbraw/zinc/68/98/30/558689830.db2.gz KIRWJFBGAJKKES-UHFFFAOYSA-N 1 2 420.362 2.312 50 0 HEAALO C[C@H]1C[NH+]=C(N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)S1 ZINC000072298012 558750369 /nfs/dbraw/zinc/75/03/69/558750369.db2.gz FQIFQXYKMQCYMU-INIZCTEOSA-N 1 2 413.547 2.039 50 0 HEAALO Cc1cccnc1NC(=O)[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000072308203 558769098 /nfs/dbraw/zinc/76/90/98/558769098.db2.gz WTOKRPZHAJEDNN-UONOGXRCSA-N 1 2 415.519 2.228 50 0 HEAALO Cc1cccnc1NC(=O)[C@@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000072308203 558769101 /nfs/dbraw/zinc/76/91/01/558769101.db2.gz WTOKRPZHAJEDNN-UONOGXRCSA-N 1 2 415.519 2.228 50 0 HEAALO CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035877342 558795597 /nfs/dbraw/zinc/79/55/97/558795597.db2.gz RFSKNZPNPOFNLC-UHFFFAOYSA-N 1 2 417.531 2.203 50 0 HEAALO Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000035877341 558795627 /nfs/dbraw/zinc/79/56/27/558795627.db2.gz ZOBCTLDULLMEQN-UHFFFAOYSA-N 1 2 417.531 2.257 50 0 HEAALO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000018324952 558835624 /nfs/dbraw/zinc/83/56/24/558835624.db2.gz AYDDVKKLVYCKHL-LJQANCHMSA-N 1 2 411.433 2.066 50 0 HEAALO O=C(COC(=O)c1ccc(Cl)cc1O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000022988109 558839529 /nfs/dbraw/zinc/83/95/29/558839529.db2.gz LXLPBEUTEDYVSK-UHFFFAOYSA-N 1 2 418.877 2.351 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCCCC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000055561928 558882529 /nfs/dbraw/zinc/88/25/29/558882529.db2.gz PKVSZAZAERKMLF-LJQANCHMSA-N 1 2 403.479 2.361 50 0 HEAALO CNC(=O)C[N@H+](C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 ZINC000071749389 558909098 /nfs/dbraw/zinc/90/90/98/558909098.db2.gz CTPZHTUYNCABMG-UHFFFAOYSA-N 1 2 407.518 2.135 50 0 HEAALO CNC(=O)C[N@@H+](C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 ZINC000071749389 558909099 /nfs/dbraw/zinc/90/90/99/558909099.db2.gz CTPZHTUYNCABMG-UHFFFAOYSA-N 1 2 407.518 2.135 50 0 HEAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)NC[C@@H]1COc2ccccc2O1 ZINC000058175377 558909128 /nfs/dbraw/zinc/90/91/28/558909128.db2.gz KFBMSUYKFFYJQX-GOSISDBHSA-N 1 2 401.894 2.418 50 0 HEAALO Cc1nc(-n2cccn2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)[nH+]1 ZINC000065364209 558975336 /nfs/dbraw/zinc/97/53/36/558975336.db2.gz PUVAKOIBBORULS-UHFFFAOYSA-N 1 2 407.434 2.054 50 0 HEAALO COc1ccc(NC(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)c(OC)c1 ZINC000065364493 558975627 /nfs/dbraw/zinc/97/56/27/558975627.db2.gz HRIGPEAOBGPHJW-UHFFFAOYSA-N 1 2 423.477 2.342 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5cc(C)ccc5C)C(=O)[C@@H]24)O3)[nH+]1 ZINC000077471079 559006607 /nfs/dbraw/zinc/00/66/07/559006607.db2.gz SWKCZSDYLYJAGW-WTMJVXIESA-N 1 2 420.513 2.276 50 0 HEAALO O=C(NC1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1)c1ccccc1 ZINC000024055629 559189234 /nfs/dbraw/zinc/18/92/34/559189234.db2.gz GCPZAJWOUYNGRX-UHFFFAOYSA-N 1 2 421.549 2.471 50 0 HEAALO O=C(NC1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1)c1ccccc1 ZINC000024055629 559189236 /nfs/dbraw/zinc/18/92/36/559189236.db2.gz GCPZAJWOUYNGRX-UHFFFAOYSA-N 1 2 421.549 2.471 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@H+]3CCCC[C@@H]3C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930176 559209204 /nfs/dbraw/zinc/20/92/04/559209204.db2.gz DMUBVARTAGXHLY-KRWDZBQOSA-N 1 2 409.534 2.473 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@@H+]3CCCC[C@@H]3C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930176 559209205 /nfs/dbraw/zinc/20/92/05/559209205.db2.gz DMUBVARTAGXHLY-KRWDZBQOSA-N 1 2 409.534 2.473 50 0 HEAALO NC(=O)NCc1ccc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000024337825 560542069 /nfs/dbraw/zinc/54/20/69/560542069.db2.gz FPIJYELKAWEXTD-UHFFFAOYSA-N 1 2 416.909 2.345 50 0 HEAALO O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000103411516 560841599 /nfs/dbraw/zinc/84/15/99/560841599.db2.gz PYBFZZGJDRUBDM-ROUUACIJSA-N 1 2 403.910 2.159 50 0 HEAALO C[C@H](C(=O)Nc1cccc(F)c1)N1CC[NH+](C[C@H](O)c2ccc3c(c2)OCO3)CC1 ZINC000048237579 568433102 /nfs/dbraw/zinc/43/31/02/568433102.db2.gz YEAFPXIHGIYSNM-BEFAXECRSA-N 1 2 415.465 2.233 50 0 HEAALO CC[NH+](CC)[C@@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1 ZINC000024688204 568456711 /nfs/dbraw/zinc/45/67/11/568456711.db2.gz IUUCSXPWFIWYGF-GOSISDBHSA-N 1 2 424.588 2.322 50 0 HEAALO C[C@@H]1CN(C[C@H]2CCCN2S(=O)(=O)c2ccccc2Cn2cc[nH+]c2)C[C@@H](C)O1 ZINC000222183620 568514307 /nfs/dbraw/zinc/51/43/07/568514307.db2.gz DFENLKDBZHQQMH-QWFCFKBJSA-N 1 2 418.563 2.194 50 0 HEAALO C[C@H](C(=O)NCc1ccccc1Cl)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401225 568605003 /nfs/dbraw/zinc/60/50/03/568605003.db2.gz SSURMWYQXUTIDI-GOSISDBHSA-N 1 2 420.985 2.365 50 0 HEAALO CCn1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(=O)n(CC)c1=S ZINC000020411853 568605577 /nfs/dbraw/zinc/60/55/77/568605577.db2.gz JTCVQEPGJJFAEY-OAHLLOKOSA-N 1 2 419.503 2.439 50 0 biogenic HEAALO CCn1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c(=O)n(CC)c1=S ZINC000020411853 568605578 /nfs/dbraw/zinc/60/55/78/568605578.db2.gz JTCVQEPGJJFAEY-OAHLLOKOSA-N 1 2 419.503 2.439 50 0 biogenic HEAALO COC(C[N@H+](CCCO)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)OC ZINC000095469392 568625585 /nfs/dbraw/zinc/62/55/85/568625585.db2.gz RRDDILMJZQDYRJ-INIZCTEOSA-N 1 2 421.519 2.322 50 0 HEAALO COC(C[N@@H+](CCCO)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)OC ZINC000095469392 568625587 /nfs/dbraw/zinc/62/55/87/568625587.db2.gz RRDDILMJZQDYRJ-INIZCTEOSA-N 1 2 421.519 2.322 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@@H](C)c1ccccc1 ZINC000095482531 568634719 /nfs/dbraw/zinc/63/47/19/568634719.db2.gz DFMLCRJJZLOZAE-KRWDZBQOSA-N 1 2 401.532 2.422 50 0 HEAALO C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@H]1C ZINC000095972917 568671716 /nfs/dbraw/zinc/67/17/16/568671716.db2.gz MZILWNVLNITXMG-GHMZBOCLSA-N 1 2 411.749 2.178 50 0 HEAALO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@H]1C ZINC000095972917 568671718 /nfs/dbraw/zinc/67/17/18/568671718.db2.gz MZILWNVLNITXMG-GHMZBOCLSA-N 1 2 411.749 2.178 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)c(OC)c1)N1CC[NH+](C)CC1)S2 ZINC000022577955 568770094 /nfs/dbraw/zinc/77/00/94/568770094.db2.gz IEIKADSIFMKZSW-QGZVFWFLSA-N 1 2 417.535 2.413 50 0 HEAALO COc1ccc([C@H](C2Sc3ncnn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000022609427 568771765 /nfs/dbraw/zinc/77/17/65/568771765.db2.gz GJHIZCRVWUMKRL-OAHLLOKOSA-N 1 2 402.476 2.433 50 0 HEAALO COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccccc1C ZINC000055387519 568773367 /nfs/dbraw/zinc/77/33/67/568773367.db2.gz PXRQUWOZKKKKCA-XLIONFOSSA-N 1 2 423.556 2.041 50 0 HEAALO COc1ccc(CC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc1OC ZINC000056997451 568822672 /nfs/dbraw/zinc/82/26/72/568822672.db2.gz OFUQOPNQUKHTNX-UHFFFAOYSA-N 1 2 401.482 2.324 50 0 HEAALO Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1F ZINC000056997847 568822952 /nfs/dbraw/zinc/82/29/52/568822952.db2.gz GVRJWFLZOCLGLV-UHFFFAOYSA-N 1 2 402.445 2.150 50 0 HEAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000057380606 568830431 /nfs/dbraw/zinc/83/04/31/568830431.db2.gz WPOCAEWYQVXEAZ-UHFFFAOYSA-N 1 2 412.509 2.305 50 0 HEAALO Cn1cc[nH+]c1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 ZINC000012556709 568855824 /nfs/dbraw/zinc/85/58/24/568855824.db2.gz PARDHAJGYKNZDI-SFHVURJKSA-N 1 2 403.435 2.398 50 0 HEAALO Cc1cc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)n[nH]1 ZINC000299761551 568873377 /nfs/dbraw/zinc/87/33/77/568873377.db2.gz VHVJPTJMRKMXSW-HXUWFJFHSA-N 1 2 402.470 2.128 50 0 HEAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)C5CC5)CC4)c3CO2)cc1 ZINC000263615220 568910371 /nfs/dbraw/zinc/91/03/71/568910371.db2.gz BFUUITQMAHMZFE-OAQYLSRUSA-N 1 2 411.506 2.049 50 0 HEAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000031313283 568922999 /nfs/dbraw/zinc/92/29/99/568922999.db2.gz VBPGMAKLPLKSFS-QGZVFWFLSA-N 1 2 422.485 2.122 50 0 HEAALO O=c1[nH]c2cc(S(=O)(=O)N[C@H]3CCC[N@@H+](Cc4cccc(O)c4)C3)ccc2o1 ZINC000670452383 568927515 /nfs/dbraw/zinc/92/75/15/568927515.db2.gz CCTFFOWJHVATBB-AWEZNQCLSA-N 1 2 403.460 2.182 50 0 HEAALO O=c1[nH]c2cc(S(=O)(=O)N[C@H]3CCC[N@H+](Cc4cccc(O)c4)C3)ccc2o1 ZINC000670452383 568927517 /nfs/dbraw/zinc/92/75/17/568927517.db2.gz CCTFFOWJHVATBB-AWEZNQCLSA-N 1 2 403.460 2.182 50 0 HEAALO CCN(CC)S(=O)(=O)CCNC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)[NH+](C)C ZINC000084773498 568958880 /nfs/dbraw/zinc/95/88/80/568958880.db2.gz UDHJPHYYOMTVCK-OAHLLOKOSA-N 1 2 410.367 2.384 50 0 HEAALO CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)CC1 ZINC000004314041 568961370 /nfs/dbraw/zinc/96/13/70/568961370.db2.gz BCMIUUYTVZNDSH-JXMROGBWSA-N 1 2 407.518 2.379 50 0 HEAALO C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000008157278 568978630 /nfs/dbraw/zinc/97/86/30/568978630.db2.gz SCQVDHILSDICIZ-HNNXBMFYSA-N 1 2 419.485 2.340 50 0 HEAALO NC(=O)CCc1nn(C[N@@H+]2CCc3ccccc3C2)c(=S)n1C[C@H]1CCCO1 ZINC000012820052 568991799 /nfs/dbraw/zinc/99/17/99/568991799.db2.gz CDMUFJRQBFISFF-QGZVFWFLSA-N 1 2 401.536 2.027 50 0 HEAALO NC(=O)CCc1nn(C[N@H+]2CCc3ccccc3C2)c(=S)n1C[C@H]1CCCO1 ZINC000012820052 568991802 /nfs/dbraw/zinc/99/18/02/568991802.db2.gz CDMUFJRQBFISFF-QGZVFWFLSA-N 1 2 401.536 2.027 50 0 HEAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2nnnn2-c2ccccc2)CC1 ZINC000008327893 568992596 /nfs/dbraw/zinc/99/25/96/568992596.db2.gz BBIALEIGIKJUPI-UHFFFAOYSA-N 1 2 406.446 2.242 50 0 HEAALO O=S(=O)(NCc1ccc(N2CCOCC2)[nH+]c1)c1cccc(Br)c1 ZINC000012944410 569028944 /nfs/dbraw/zinc/02/89/44/569028944.db2.gz YSNAIGLCTCJPNB-UHFFFAOYSA-N 1 2 412.309 2.159 50 0 HEAALO COc1cc(Br)c(OC)c(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000012946872 569029175 /nfs/dbraw/zinc/02/91/75/569029175.db2.gz CKUZQTRQFDOSEV-UHFFFAOYSA-N 1 2 401.301 2.307 50 0 HEAALO CN(CC(=O)N1CCOCC1)C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000035362760 569033757 /nfs/dbraw/zinc/03/37/57/569033757.db2.gz HNSFBXAOFPENJC-FQEVSTJZSA-N 1 2 419.572 2.074 50 0 HEAALO CN(CC(=O)N1CCOCC1)C(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000035362760 569033758 /nfs/dbraw/zinc/03/37/58/569033758.db2.gz HNSFBXAOFPENJC-FQEVSTJZSA-N 1 2 419.572 2.074 50 0 HEAALO O=S(=O)(c1cccc2cccnc21)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000090609255 569042426 /nfs/dbraw/zinc/04/24/26/569042426.db2.gz YAOSKMXQKHLGGQ-QGZVFWFLSA-N 1 2 407.561 2.063 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@H+](Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000245229173 569055258 /nfs/dbraw/zinc/05/52/58/569055258.db2.gz PPWJBJCWXJBNSE-RBUKOAKNSA-N 1 2 423.506 2.263 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000245229173 569055259 /nfs/dbraw/zinc/05/52/59/569055259.db2.gz PPWJBJCWXJBNSE-RBUKOAKNSA-N 1 2 423.506 2.263 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245245669 569055353 /nfs/dbraw/zinc/05/53/53/569055353.db2.gz FUBRPKCOXHXZHG-ZRNYENFQSA-N 1 2 418.405 2.104 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245245669 569055354 /nfs/dbraw/zinc/05/53/54/569055354.db2.gz FUBRPKCOXHXZHG-ZRNYENFQSA-N 1 2 418.405 2.104 50 0 HEAALO COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccccc1C ZINC000054093193 569057122 /nfs/dbraw/zinc/05/71/22/569057122.db2.gz PXRQUWOZKKKKCA-PXNSSMCTSA-N 1 2 423.556 2.041 50 0 HEAALO COc1ccc(OC[C@@H](O)C[N@H+](Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000054120834 569059412 /nfs/dbraw/zinc/05/94/12/569059412.db2.gz VWALKEUMXHXLIM-CVEARBPZSA-N 1 2 411.545 2.186 50 0 HEAALO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000054120834 569059413 /nfs/dbraw/zinc/05/94/13/569059413.db2.gz VWALKEUMXHXLIM-CVEARBPZSA-N 1 2 411.545 2.186 50 0 HEAALO CCN1C[C@H](NC(=O)c2csc3c2CC[N@H+](Cc2c(C)noc2C)C3)CC1=O ZINC000426612714 569073541 /nfs/dbraw/zinc/07/35/41/569073541.db2.gz XBLQDCDZLLXJDE-CQSZACIVSA-N 1 2 402.520 2.262 50 0 HEAALO CCN1C[C@H](NC(=O)c2csc3c2CC[N@@H+](Cc2c(C)noc2C)C3)CC1=O ZINC000426612714 569073542 /nfs/dbraw/zinc/07/35/42/569073542.db2.gz XBLQDCDZLLXJDE-CQSZACIVSA-N 1 2 402.520 2.262 50 0 HEAALO O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036253744 569120159 /nfs/dbraw/zinc/12/01/59/569120159.db2.gz MKGUVFMLVZOVQY-NHCUHLMSSA-N 1 2 417.525 2.438 50 0 HEAALO CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000036280125 569124494 /nfs/dbraw/zinc/12/44/94/569124494.db2.gz SGCDODFPFNSICQ-UHFFFAOYSA-N 1 2 401.488 2.078 50 0 HEAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@@H](O)COC(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000169680497 569127267 /nfs/dbraw/zinc/12/72/67/569127267.db2.gz KAOOBNLSSGLNNX-RTWAWAEBSA-N 1 2 410.530 2.411 50 0 HEAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@@H](O)COC(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000169680497 569127268 /nfs/dbraw/zinc/12/72/68/569127268.db2.gz KAOOBNLSSGLNNX-RTWAWAEBSA-N 1 2 410.530 2.411 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 ZINC000036398750 569171670 /nfs/dbraw/zinc/17/16/70/569171670.db2.gz XJHNDMMUTYMZMT-UHFFFAOYSA-N 1 2 407.923 2.457 50 0 HEAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1 ZINC000036405698 569174692 /nfs/dbraw/zinc/17/46/92/569174692.db2.gz WPQLUHGCJSUTIA-UHFFFAOYSA-N 1 2 410.396 2.446 50 0 HEAALO C[C@@H](NC(=O)Cc1c(F)cccc1Cl)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212782 569197443 /nfs/dbraw/zinc/19/74/43/569197443.db2.gz XXCZDRVDYSQBEX-CQSZACIVSA-N 1 2 404.873 2.270 50 0 HEAALO COc1ccccc1CC(=O)N[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)C(C)C ZINC000065212966 569197486 /nfs/dbraw/zinc/19/74/86/569197486.db2.gz OPMLSRAYBIUJSM-JOCHJYFZSA-N 1 2 410.518 2.122 50 0 HEAALO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)Cc1ccc(OC)cc1)C2 ZINC000065265734 569212958 /nfs/dbraw/zinc/21/29/58/569212958.db2.gz XDYSQHINPNXWMS-DEOSSOPVSA-N 1 2 422.529 2.278 50 0 HEAALO CC1CCN(c2[nH+]cnc3c2cnn3CC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000065295570 569218786 /nfs/dbraw/zinc/21/87/86/569218786.db2.gz SGSYJUPZALWRSM-UHFFFAOYSA-N 1 2 408.462 2.473 50 0 HEAALO O=S(=O)(NCCC[N@@H+]1CCO[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 ZINC000036700258 569222597 /nfs/dbraw/zinc/22/25/97/569222597.db2.gz XDNXAHBXWBTJHO-NRFANRHFSA-N 1 2 418.515 2.200 50 0 HEAALO O=S(=O)(NCCC[N@H+]1CCO[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 ZINC000036700258 569222598 /nfs/dbraw/zinc/22/25/98/569222598.db2.gz XDNXAHBXWBTJHO-NRFANRHFSA-N 1 2 418.515 2.200 50 0 HEAALO COc1cc2c(cc1F)ncnc2NCc1ccc[nH+]c1N1CCC(C(N)=O)CC1 ZINC000170596364 569241924 /nfs/dbraw/zinc/24/19/24/569241924.db2.gz LGWZJMDWDSIHCH-UHFFFAOYSA-N 1 2 410.453 2.486 50 0 HEAALO C[N@H+](CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Cc1ccco1 ZINC000007523696 569245815 /nfs/dbraw/zinc/24/58/15/569245815.db2.gz AYKIYLPITNWPAX-UHFFFAOYSA-N 1 2 418.453 2.238 50 0 HEAALO C[N@@H+](CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Cc1ccco1 ZINC000007523696 569245817 /nfs/dbraw/zinc/24/58/17/569245817.db2.gz AYKIYLPITNWPAX-UHFFFAOYSA-N 1 2 418.453 2.238 50 0 HEAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2O)cc1 ZINC000017015141 569271763 /nfs/dbraw/zinc/27/17/63/569271763.db2.gz NXVINTHIBRDKNQ-HXUWFJFHSA-N 1 2 418.453 2.347 50 0 biogenic HEAALO COc1cccc(C[N@H+](C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC ZINC000007606074 569295159 /nfs/dbraw/zinc/29/51/59/569295159.db2.gz UCYBHJNPSPWEQA-UHFFFAOYSA-N 1 2 417.531 2.182 50 0 HEAALO COc1cccc(C[N@@H+](C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC ZINC000007606074 569295160 /nfs/dbraw/zinc/29/51/60/569295160.db2.gz UCYBHJNPSPWEQA-UHFFFAOYSA-N 1 2 417.531 2.182 50 0 HEAALO Cc1cccc(NC(=O)[C@@H](C)N2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1 ZINC000037467073 569300460 /nfs/dbraw/zinc/30/04/60/569300460.db2.gz ICPYVBXSZXYDCE-HSALFYBXSA-N 1 2 400.567 2.444 50 0 HEAALO CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000002266668 569325799 /nfs/dbraw/zinc/32/57/99/569325799.db2.gz CXVOGHIYLRUHFP-UHFFFAOYSA-N 1 2 423.492 2.237 50 0 HEAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1ccc(OCC2CCOCC2)nc1 ZINC000253403655 569365784 /nfs/dbraw/zinc/36/57/84/569365784.db2.gz QHHYBOVYAQTKMM-UHFFFAOYSA-N 1 2 412.490 2.049 50 0 HEAALO CCO[C@H](C)c1noc(CN2CCC[N@H+](CC(=O)N[C@@H]3CCCC[C@@H]3C)CC2)n1 ZINC000078947717 569421879 /nfs/dbraw/zinc/42/18/79/569421879.db2.gz XZWGLMSHAICDKH-RCCFBDPRSA-N 1 2 407.559 2.370 50 0 HEAALO CCO[C@H](C)c1noc(CN2CCC[N@@H+](CC(=O)N[C@@H]3CCCC[C@@H]3C)CC2)n1 ZINC000078947717 569421880 /nfs/dbraw/zinc/42/18/80/569421880.db2.gz XZWGLMSHAICDKH-RCCFBDPRSA-N 1 2 407.559 2.370 50 0 HEAALO C[C@H](CNC(=O)[C@H](C)N1CC[NH+]([C@@H](C)C(=O)N2CCCCC2)CC1)c1ccccc1 ZINC000079065399 569426607 /nfs/dbraw/zinc/42/66/07/569426607.db2.gz ZSKWHBOVMFKLSU-HKBOAZHASA-N 1 2 414.594 2.313 50 0 HEAALO COc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000238901023 571046575 /nfs/dbraw/zinc/04/65/75/571046575.db2.gz KNFGYYJABSGTQK-PMACEKPBSA-N 1 2 419.543 2.433 50 0 HEAALO COc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000238901023 571046577 /nfs/dbraw/zinc/04/65/77/571046577.db2.gz KNFGYYJABSGTQK-PMACEKPBSA-N 1 2 419.543 2.433 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccs1 ZINC000067287924 571065461 /nfs/dbraw/zinc/06/54/61/571065461.db2.gz HKCJRPFCPMZEOK-GUYCJALGSA-N 1 2 421.519 2.194 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccs1 ZINC000067287924 571065463 /nfs/dbraw/zinc/06/54/63/571065463.db2.gz HKCJRPFCPMZEOK-GUYCJALGSA-N 1 2 421.519 2.194 50 0 HEAALO COc1ccc(OC[C@H](O)C[N@H+](Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229445 571217998 /nfs/dbraw/zinc/21/79/98/571217998.db2.gz YBIFJVOZFCLFHN-RBUKOAKNSA-N 1 2 423.506 2.263 50 0 HEAALO COc1ccc(OC[C@H](O)C[N@@H+](Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229445 571217999 /nfs/dbraw/zinc/21/79/99/571217999.db2.gz YBIFJVOZFCLFHN-RBUKOAKNSA-N 1 2 423.506 2.263 50 0 HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2ccccc2F)c1O ZINC000009359818 571251460 /nfs/dbraw/zinc/25/14/60/571251460.db2.gz GELXPOOMVRUBOO-LJQANCHMSA-N 1 2 422.416 2.096 50 0 biogenic HEAALO Cc1cc(C)n(CC[NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1 ZINC000077190878 571312238 /nfs/dbraw/zinc/31/22/38/571312238.db2.gz LGDTWPVOGAGILD-UHFFFAOYSA-N 1 2 400.907 2.299 50 0 HEAALO Cc1nnc(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1Cc1ccccc1 ZINC000007328918 132323904 /nfs/dbraw/zinc/32/39/04/132323904.db2.gz MHYHPDOBOWZNNQ-UHFFFAOYSA-N 1 2 408.531 2.471 50 0 HEAALO Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008280238 132329174 /nfs/dbraw/zinc/32/91/74/132329174.db2.gz DDEPRULVHOYIJC-UHFFFAOYSA-N 1 2 414.560 2.303 50 0 HEAALO O=C(c1ccc2nc(N3C(=O)CCC3=O)sc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009944285 132344348 /nfs/dbraw/zinc/34/43/48/132344348.db2.gz RDONBTVSRHSBBK-UHFFFAOYSA-N 1 2 421.482 2.307 50 0 HEAALO Cc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)CCn2cncn2)CC1 ZINC000011665584 132348970 /nfs/dbraw/zinc/34/89/70/132348970.db2.gz MTSPJGIUIXXTCM-UHFFFAOYSA-N 1 2 405.506 2.015 50 0 HEAALO COc1ccccc1N1CC[NH+](CCNS(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000011900790 132351778 /nfs/dbraw/zinc/35/17/78/132351778.db2.gz JRRNWTHQFFZZIZ-UHFFFAOYSA-N 1 2 407.511 2.076 50 0 HEAALO O=C(CC[C@H]1CCCN(C(=O)c2ccc(=O)[nH]c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012198773 132356610 /nfs/dbraw/zinc/35/66/10/132356610.db2.gz IWBGWHFFIDPXAE-GOSISDBHSA-N 1 2 423.517 2.163 50 0 HEAALO CCNC(=O)N1CCc2[nH+]c(N(C)C3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000034679159 132794793 /nfs/dbraw/zinc/79/47/93/132794793.db2.gz RZFCPUDWTRBYPD-UHFFFAOYSA-N 1 2 402.543 2.170 50 0 HEAALO CC(C)(CNC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)[NH+]1CCOCC1 ZINC000032862845 519251437 /nfs/dbraw/zinc/25/14/37/519251437.db2.gz FSXJSPHGZATFLE-UHFFFAOYSA-N 1 2 402.539 2.223 50 0 HEAALO CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccc2Cn2cc[nH+]c2)c1 ZINC000040049218 520050938 /nfs/dbraw/zinc/05/09/38/520050938.db2.gz CTXOPXMCYOREKC-UHFFFAOYSA-N 1 2 412.515 2.468 50 0 HEAALO COC(=O)c1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022805327 522093353 /nfs/dbraw/zinc/09/33/53/522093353.db2.gz JTFFVPXVQQJLTJ-UHFFFAOYSA-N 1 2 409.486 2.164 50 0 HEAALO COc1ccc(-c2cc3ccc(OCC[NH+]4CCN(CCO)CC4)cc3oc2=O)cc1 ZINC000020573671 523121326 /nfs/dbraw/zinc/12/13/26/523121326.db2.gz QCHMPVGLRUVSTF-UHFFFAOYSA-N 1 2 424.497 2.457 50 0 HEAALO COCc1nn2c(ncc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccccc1 ZINC000040396528 523245535 /nfs/dbraw/zinc/24/55/35/523245535.db2.gz SMNPGKASHPFUPC-UHFFFAOYSA-N 1 2 419.485 2.190 50 0 HEAALO COCc1nn2c(nnc3c2ccn(CCc2c[nH+]c[nH]2)c3=O)c1-c1ccccc1 ZINC000040391254 523249106 /nfs/dbraw/zinc/24/91/06/523249106.db2.gz XPZCZLJGKJCMDB-UHFFFAOYSA-N 1 2 401.430 2.218 50 0 HEAALO COCc1nn2c(nnc3c2ccn(CCc2c[nH]c[nH+]2)c3=O)c1-c1ccccc1 ZINC000040391254 523249115 /nfs/dbraw/zinc/24/91/15/523249115.db2.gz XPZCZLJGKJCMDB-UHFFFAOYSA-N 1 2 401.430 2.218 50 0 HEAALO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)N1CCC(C)CC1 ZINC000042365963 523360160 /nfs/dbraw/zinc/36/01/60/523360160.db2.gz SBBUSHMFDMHZDX-SFHVURJKSA-N 1 2 404.507 2.425 50 0 HEAALO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)N1CCC(C)CC1 ZINC000042365963 523360165 /nfs/dbraw/zinc/36/01/65/523360165.db2.gz SBBUSHMFDMHZDX-SFHVURJKSA-N 1 2 404.507 2.425 50 0 HEAALO CNC(=O)NC(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023805749 524078215 /nfs/dbraw/zinc/07/82/15/524078215.db2.gz BEUSHAQNHREWJD-KRWDZBQOSA-N 1 2 421.423 2.419 50 0 HEAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c(OC)c1 ZINC000022805583 524495137 /nfs/dbraw/zinc/49/51/37/524495137.db2.gz TXPIANCITPLVEG-UHFFFAOYSA-N 1 2 411.502 2.395 50 0 HEAALO NS(=O)(=O)c1ccc(N2CC[NH+](Cc3cccc(Br)c3)CC2)cc1 ZINC000097325162 557271891 /nfs/dbraw/zinc/27/18/91/557271891.db2.gz FPJIOOVXQFOLLH-UHFFFAOYSA-N 1 2 410.337 2.419 50 0 HEAALO COCC(=O)N1CCCCC[C@@H]1C1CC[NH+](Cc2nnnn2-c2ccccc2)CC1 ZINC000071890531 557316468 /nfs/dbraw/zinc/31/64/68/557316468.db2.gz LTXRTLMOXFTYKZ-HXUWFJFHSA-N 1 2 412.538 2.292 50 0 HEAALO O=C(NCc1ccco1)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684341 557387205 /nfs/dbraw/zinc/38/72/05/557387205.db2.gz ZRJZGUXRLRUEGW-UHFFFAOYSA-N 1 2 424.457 2.244 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CCC(c3ccncc3)CC2)CC1 ZINC000011666915 558268842 /nfs/dbraw/zinc/26/88/42/558268842.db2.gz KWIHNQQJRSRWRB-UHFFFAOYSA-N 1 2 411.554 2.486 50 0 HEAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccccc1 ZINC000019817449 558287938 /nfs/dbraw/zinc/28/79/38/558287938.db2.gz SHBRWXOKMRLBAS-FQEVSTJZSA-N 1 2 419.485 2.285 50 0 HEAALO COc1ccc(C(=O)N2CC[NH+](Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC ZINC000019831709 558291748 /nfs/dbraw/zinc/29/17/48/558291748.db2.gz VLYZVELYDGWWFT-UHFFFAOYSA-N 1 2 416.474 2.385 50 0 HEAALO O=C(NCc1nnc2n1CC[N@@H+](Cc1c(F)cccc1Cl)CC2)c1ccccn1 ZINC000019939746 558313675 /nfs/dbraw/zinc/31/36/75/558313675.db2.gz UPIRVTWPQINZOU-UHFFFAOYSA-N 1 2 414.872 2.454 50 0 HEAALO O=C(NCc1nnc2n1CC[N@H+](Cc1c(F)cccc1Cl)CC2)c1ccccn1 ZINC000019939746 558313676 /nfs/dbraw/zinc/31/36/76/558313676.db2.gz UPIRVTWPQINZOU-UHFFFAOYSA-N 1 2 414.872 2.454 50 0 HEAALO O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000020363668 558358256 /nfs/dbraw/zinc/35/82/56/558358256.db2.gz NMIZODZYHLHMOK-UHFFFAOYSA-N 1 2 409.486 2.244 50 0 HEAALO O=C(c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1)N1CCC[C@H]1CO ZINC000020905622 558420694 /nfs/dbraw/zinc/42/06/94/558420694.db2.gz SJMVVWKUZQMBCH-BFSLETRISA-N 1 2 410.518 2.103 50 0 HEAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000022057557 558460082 /nfs/dbraw/zinc/46/00/82/558460082.db2.gz UWTKOWCPWPDWCG-UHFFFAOYSA-N 1 2 422.529 2.392 50 0 HEAALO O=S(=O)(N1CC[NH+](Cc2ccc(-n3cccn3)cc2)CC1)N1CCCCCC1 ZINC000022547291 558499263 /nfs/dbraw/zinc/49/92/63/558499263.db2.gz GTKHDRMUPIPFJV-UHFFFAOYSA-N 1 2 403.552 2.111 50 0 HEAALO Cc1ccc([C@H](C)NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1C ZINC000022930383 558523948 /nfs/dbraw/zinc/52/39/48/558523948.db2.gz TVTDKTZUOLHLDM-FQEVSTJZSA-N 1 2 400.567 2.111 50 0 HEAALO Cc1cc(C(=O)N2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)no1 ZINC000023373549 558553673 /nfs/dbraw/zinc/55/36/73/558553673.db2.gz LVWCGKTYBGRLQX-SFHVURJKSA-N 1 2 412.490 2.134 50 0 HEAALO Cc1cccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 ZINC000023387638 558556271 /nfs/dbraw/zinc/55/62/71/558556271.db2.gz PIGWDDIGMRNVDO-HXUWFJFHSA-N 1 2 418.559 2.358 50 0 HEAALO O=C(COc1ccccc1)NCC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000023640068 558564003 /nfs/dbraw/zinc/56/40/03/558564003.db2.gz NSZWDGAEODHWKH-UHFFFAOYSA-N 1 2 401.894 2.179 50 0 HEAALO O=C(CCn1c(=O)oc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023762284 558574662 /nfs/dbraw/zinc/57/46/62/558574662.db2.gz GNTOVRSNEKQCKQ-UHFFFAOYSA-N 1 2 409.442 2.058 50 0 HEAALO O=C(c1ccc(CN2CCCC2=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023805094 558576407 /nfs/dbraw/zinc/57/64/07/558576407.db2.gz KAIXYVOBORXYEW-UHFFFAOYSA-N 1 2 421.497 2.496 50 0 HEAALO CN1C(=O)C(=O)N(C[N@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000024083163 558588171 /nfs/dbraw/zinc/58/81/71/558588171.db2.gz JFOBRXWFSGGWGP-UHFFFAOYSA-N 1 2 403.442 2.349 50 0 HEAALO CN1C(=O)C(=O)N(C[N@@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000024083163 558588174 /nfs/dbraw/zinc/58/81/74/558588174.db2.gz JFOBRXWFSGGWGP-UHFFFAOYSA-N 1 2 403.442 2.349 50 0 HEAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSC3=NCCS3)CC2)cc1OC ZINC000024527415 558600085 /nfs/dbraw/zinc/60/00/85/558600085.db2.gz FRJRTCYCHBQUBD-UHFFFAOYSA-N 1 2 409.577 2.492 50 0 HEAALO C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014197624 558634212 /nfs/dbraw/zinc/63/42/12/558634212.db2.gz JVYNMQZIYBVLNW-GFCCVEGCSA-N 1 2 417.876 2.305 50 0 HEAALO Cc1cc(NC(=S)NCC[NH+]2CCOCC2)ccc1I ZINC000025196942 558634396 /nfs/dbraw/zinc/63/43/96/558634396.db2.gz XTIIRYSJVMTHHL-UHFFFAOYSA-N 1 2 405.305 2.218 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc4cccnc43)c2)CC1 ZINC000014517815 558655403 /nfs/dbraw/zinc/65/54/03/558655403.db2.gz LZHXKHWOPDTSIW-UHFFFAOYSA-N 1 2 410.499 2.423 50 0 HEAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@@H+](Cc3ccccc3F)C[C@H]12 ZINC000014750485 558670640 /nfs/dbraw/zinc/67/06/40/558670640.db2.gz OQOZYGGUUHSKCR-LEWJYISDSA-N 1 2 406.461 2.061 50 0 HEAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@H+](Cc3ccccc3F)C[C@H]12 ZINC000014750485 558670643 /nfs/dbraw/zinc/67/06/43/558670643.db2.gz OQOZYGGUUHSKCR-LEWJYISDSA-N 1 2 406.461 2.061 50 0 HEAALO CC(C)CC(=O)C(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000014977919 558690021 /nfs/dbraw/zinc/69/00/21/558690021.db2.gz SBULVYVXMPXKND-IBGZPJMESA-N 1 2 414.550 2.364 50 0 HEAALO NC(=O)c1ccsc1NC(=O)C[N@@H+]1CCCC[C@@H]1CNC(=O)Nc1ccccc1 ZINC000072276837 558702306 /nfs/dbraw/zinc/70/23/06/558702306.db2.gz JOILNGTUYSGFKY-OAHLLOKOSA-N 1 2 415.519 2.462 50 0 HEAALO NC(=O)c1ccsc1NC(=O)C[N@H+]1CCCC[C@@H]1CNC(=O)Nc1ccccc1 ZINC000072276837 558702308 /nfs/dbraw/zinc/70/23/08/558702308.db2.gz JOILNGTUYSGFKY-OAHLLOKOSA-N 1 2 415.519 2.462 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)NC[C@H]2CCc3ccccc3O2)CC1 ZINC000015065492 558708340 /nfs/dbraw/zinc/70/83/40/558708340.db2.gz PVWWJVVRXJGKJN-LJQANCHMSA-N 1 2 412.538 2.195 50 0 HEAALO CNc1snc(C)c1C(=O)OCC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000029899225 558723507 /nfs/dbraw/zinc/72/35/07/558723507.db2.gz RTGIMGOSYUPECO-UHFFFAOYSA-N 1 2 406.483 2.134 50 0 HEAALO O=C1CCCN1c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000030497255 558730756 /nfs/dbraw/zinc/73/07/56/558730756.db2.gz RJTNUBHJUYTNIQ-UHFFFAOYSA-N 1 2 405.545 2.381 50 0 HEAALO CC[C@]1(C)NC(=O)N(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000015450189 558740484 /nfs/dbraw/zinc/74/04/84/558740484.db2.gz ZYAKMKMLMQOWMV-FQEVSTJZSA-N 1 2 415.519 2.227 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015974724 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GZPQSGRWMKCKEM-WOJBJXKFSA-N 1 2 403.548 2.258 50 0 HEAALO CN1c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2C(=O)N2CCCC[C@H]12 ZINC000097112254 558995520 /nfs/dbraw/zinc/99/55/20/558995520.db2.gz DECYKSXJDLGEFT-OAQYLSRUSA-N 1 2 405.502 2.446 50 0 HEAALO Cc1cc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)no1 ZINC000023107590 559010651 /nfs/dbraw/zinc/01/06/51/559010651.db2.gz MKBVPNDHJQRQOG-LJQANCHMSA-N 1 2 408.458 2.264 50 0 HEAALO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1ccncc1 ZINC000023107676 559010696 /nfs/dbraw/zinc/01/06/96/559010696.db2.gz CTSBQLGQEPCVLR-NRFANRHFSA-N 1 2 404.470 2.363 50 0 HEAALO Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)no1 ZINC000023107593 559010720 /nfs/dbraw/zinc/01/07/20/559010720.db2.gz MKBVPNDHJQRQOG-IBGZPJMESA-N 1 2 408.458 2.264 50 0 HEAALO COCCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000096280273 559108662 /nfs/dbraw/zinc/10/86/62/559108662.db2.gz SQXYRGSLSNWTAK-OAQYLSRUSA-N 1 2 401.551 2.464 50 0 HEAALO Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000100623062 559244784 /nfs/dbraw/zinc/24/47/84/559244784.db2.gz HPRATALXPOQHFE-UHFFFAOYSA-N 1 2 416.547 2.140 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)NCCC(=O)N(C)C)csc3C2)nc1 ZINC000426589722 559274729 /nfs/dbraw/zinc/27/47/29/559274729.db2.gz FONQGPBVPJIUMU-UHFFFAOYSA-N 1 2 400.548 2.472 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)NCCC(=O)N(C)C)csc3C2)nc1 ZINC000426589722 559274731 /nfs/dbraw/zinc/27/47/31/559274731.db2.gz FONQGPBVPJIUMU-UHFFFAOYSA-N 1 2 400.548 2.472 50 0 HEAALO Cc1ccc(C(=O)NCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)s1 ZINC000024219468 559279190 /nfs/dbraw/zinc/27/91/90/559279190.db2.gz NNZUFYPIFYWPLH-UHFFFAOYSA-N 1 2 401.536 2.357 50 0 HEAALO O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c1CN1CCOCC1 ZINC000101374558 560793489 /nfs/dbraw/zinc/79/34/89/560793489.db2.gz HBJRHQASCALLEU-UHFFFAOYSA-N 1 2 419.909 2.153 50 0 HEAALO Cn1cc[nH+]c1[C@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1ccc(F)cc1 ZINC000046743763 560853504 /nfs/dbraw/zinc/85/35/04/560853504.db2.gz BNUHMIGMJCVCCZ-LJQANCHMSA-N 1 2 421.432 2.271 50 0 HEAALO C[C@H](C(=O)Nc1ccccc1F)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000104736635 560853519 /nfs/dbraw/zinc/85/35/19/560853519.db2.gz YLKROSPFZBZSLF-FGTMMUONSA-N 1 2 404.530 2.275 50 0 HEAALO CCCC(=O)OC[C@H](O)C[N@H+](C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104989507 560859099 /nfs/dbraw/zinc/85/90/99/560859099.db2.gz CKCTWUKXTMNHGH-QWHCGFSZSA-N 1 2 407.536 2.245 50 0 HEAALO CCCC(=O)OC[C@H](O)C[N@@H+](C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104989507 560859101 /nfs/dbraw/zinc/85/91/01/560859101.db2.gz CKCTWUKXTMNHGH-QWHCGFSZSA-N 1 2 407.536 2.245 50 0 HEAALO O=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012225110 560894004 /nfs/dbraw/zinc/89/40/04/560894004.db2.gz SMIKQVDBICNWQM-UHFFFAOYSA-N 1 2 416.865 2.186 50 0 HEAALO Cn1c2nc(C[NH+]3CCCCC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000000808382 568487348 /nfs/dbraw/zinc/48/73/48/568487348.db2.gz JBTALJLZNHBYKA-UHFFFAOYSA-N 1 2 401.898 2.121 50 0 HEAALO Cc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000033364301 568514475 /nfs/dbraw/zinc/51/44/75/568514475.db2.gz MKJAUSDWIYNKED-LTGZKZEYSA-N 1 2 411.477 2.353 50 0 HEAALO CC[C@H](C)NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107511 568588190 /nfs/dbraw/zinc/58/81/90/568588190.db2.gz TUCJDFCHUWNTDV-INIZCTEOSA-N 1 2 412.625 2.062 50 0 HEAALO O=C(NC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(F)cc2)c[nH]1 ZINC000390829664 568591947 /nfs/dbraw/zinc/59/19/47/568591947.db2.gz FTKDWQHAJCZYMD-SFHVURJKSA-N 1 2 405.495 2.202 50 0 HEAALO O=C1Cc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2N1CCC3 ZINC000020615008 568637950 /nfs/dbraw/zinc/63/79/50/568637950.db2.gz FWRMGDSKJKETRL-UHFFFAOYSA-N 1 2 411.527 2.028 50 0 HEAALO O=C(Nc1cccc(F)c1)N1CC[NH+]([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000095998793 568680395 /nfs/dbraw/zinc/68/03/95/568680395.db2.gz XHWHLUUIWMUATO-LJQANCHMSA-N 1 2 404.486 2.145 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Cl)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022578214 568770501 /nfs/dbraw/zinc/77/05/01/568770501.db2.gz YJWOSGBZJMXQHQ-INIZCTEOSA-N 1 2 421.954 2.412 50 0 HEAALO CC(C)CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945638 568821521 /nfs/dbraw/zinc/82/15/21/568821521.db2.gz VCJZCKVKOGEJMO-LJQANCHMSA-N 1 2 416.497 2.170 50 0 HEAALO CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC1 ZINC000005824530 568824235 /nfs/dbraw/zinc/82/42/35/568824235.db2.gz PWAVLMKQPWBJCF-UHFFFAOYSA-N 1 2 415.925 2.367 50 0 HEAALO CCn1ccnc1C[NH+]1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299800132 568876640 /nfs/dbraw/zinc/87/66/40/568876640.db2.gz WBZBMVBIWYAIHX-HXUWFJFHSA-N 1 2 416.497 2.313 50 0 HEAALO CCC[N@H+](CC(=O)NC(=O)NC(C)(C)C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003451256 568905793 /nfs/dbraw/zinc/90/57/93/568905793.db2.gz KONFXHWWKGYTSC-UHFFFAOYSA-N 1 2 402.417 2.379 50 0 HEAALO CCC[N@@H+](CC(=O)NC(=O)NC(C)(C)C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003451256 568905794 /nfs/dbraw/zinc/90/57/94/568905794.db2.gz KONFXHWWKGYTSC-UHFFFAOYSA-N 1 2 402.417 2.379 50 0 HEAALO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1C[C@@H](O)C[NH+]1CCOCC1 ZINC000012741911 568929909 /nfs/dbraw/zinc/92/99/09/568929909.db2.gz AIUQZSKFEXDYKO-HNNXBMFYSA-N 1 2 405.907 2.472 50 0 HEAALO CN(CC(=O)N1CCOCC1)C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000035362758 569033760 /nfs/dbraw/zinc/03/37/60/569033760.db2.gz HNSFBXAOFPENJC-HXUWFJFHSA-N 1 2 419.572 2.074 50 0 HEAALO CN(CC(=O)N1CCOCC1)C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000035362758 569033761 /nfs/dbraw/zinc/03/37/61/569033761.db2.gz HNSFBXAOFPENJC-HXUWFJFHSA-N 1 2 419.572 2.074 50 0 HEAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccccc1 ZINC000035416844 569036051 /nfs/dbraw/zinc/03/60/51/569036051.db2.gz TZBIPKGCMFODRD-UHFFFAOYSA-N 1 2 403.504 2.274 50 0 HEAALO COc1cccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCC(NS(C)(=O)=O)CC2)c1 ZINC000054146226 569059795 /nfs/dbraw/zinc/05/97/95/569059795.db2.gz NXAHOLHLDXMOOH-HXUWFJFHSA-N 1 2 417.531 2.389 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)NC3(C(N)=O)CCCC3)csc2C1 ZINC000426634020 569073671 /nfs/dbraw/zinc/07/36/71/569073671.db2.gz SLKVEFSUOQKJDK-UHFFFAOYSA-N 1 2 402.520 2.439 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)NC3(C(N)=O)CCCC3)csc2C1 ZINC000426634020 569073672 /nfs/dbraw/zinc/07/36/72/569073672.db2.gz SLKVEFSUOQKJDK-UHFFFAOYSA-N 1 2 402.520 2.439 50 0 HEAALO CC(=O)Nc1ccc(-n2cnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)nc1 ZINC000065196866 569194892 /nfs/dbraw/zinc/19/48/92/569194892.db2.gz WGGTWQZEPWHXRE-UHFFFAOYSA-N 1 2 404.474 2.184 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)NCCC[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1 ZINC000036700202 569222663 /nfs/dbraw/zinc/22/26/63/569222663.db2.gz OKQKSDBSQOCSBP-NRFANRHFSA-N 1 2 417.531 2.387 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)NCCC[N@H+]2CCO[C@H](c3ccccc3)C2)cc1 ZINC000036700202 569222664 /nfs/dbraw/zinc/22/26/64/569222664.db2.gz OKQKSDBSQOCSBP-NRFANRHFSA-N 1 2 417.531 2.387 50 0 HEAALO C[C@@H](c1ccccc1Cl)[NH+]1CCN(C(=O)CCC[C@]2(C)NC(=O)NC2=O)CC1 ZINC000089905797 569268331 /nfs/dbraw/zinc/26/83/31/569268331.db2.gz POMLLBLHRGUPEP-XOBRGWDASA-N 1 2 406.914 2.314 50 0 HEAALO CCCN(CC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1nnc(-c2ccco2)o1 ZINC000007589564 569283622 /nfs/dbraw/zinc/28/36/22/569283622.db2.gz NKKXWDXQSLTYLW-UHFFFAOYSA-N 1 2 410.478 2.285 50 0 HEAALO O=C(CC[NH2+][C@H](c1cnn[nH]1)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 ZINC000252485117 569289184 /nfs/dbraw/zinc/28/91/84/569289184.db2.gz GNQQMAOZMLRHJO-QFIPXVFZSA-N 1 2 408.481 2.362 50 0 HEAALO CCn1cc[nH+]c1[C@H]1CCCCN1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000252491740 569290399 /nfs/dbraw/zinc/29/03/99/569290399.db2.gz LRSOGCGQWZYYBQ-RBUKOAKNSA-N 1 2 422.595 2.388 50 0 HEAALO CCCc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@H]3CCN(CC4CC4)C3=O)CC2)cc1 ZINC000252587081 569294887 /nfs/dbraw/zinc/29/48/87/569294887.db2.gz VMPVZNNOUVGLEY-NRFANRHFSA-N 1 2 419.591 2.346 50 0 HEAALO CCCc1ccc(S(=O)(=O)N2CCC[N@H+]([C@H]3CCN(CC4CC4)C3=O)CC2)cc1 ZINC000252587081 569294888 /nfs/dbraw/zinc/29/48/88/569294888.db2.gz VMPVZNNOUVGLEY-NRFANRHFSA-N 1 2 419.591 2.346 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@@H]2C[C@H](O)[C@@H]1OC ZINC000036375465 569358077 /nfs/dbraw/zinc/35/80/77/569358077.db2.gz MDJQWFFIUHUJSB-KKIZLIPQSA-N 1 2 414.502 2.281 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@H](O)[C@@H]1OC ZINC000036375465 569358079 /nfs/dbraw/zinc/35/80/79/569358079.db2.gz MDJQWFFIUHUJSB-KKIZLIPQSA-N 1 2 414.502 2.281 50 0 HEAALO O=S(=O)(c1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc(Cl)cc1 ZINC000013371477 569412932 /nfs/dbraw/zinc/41/29/32/569412932.db2.gz YFOCJQIPRLUHSP-IRXDYDNUSA-N 1 2 417.911 2.208 50 0 HEAALO COc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC[S@@](C)=O)CC2)cc1 ZINC000078969610 569422483 /nfs/dbraw/zinc/42/24/83/569422483.db2.gz VXMPWHKUMHIOSR-LGGPFLRQSA-N 1 2 415.559 2.371 50 0 HEAALO CC1(C)C[NH+]=C(N2CCN(C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)S1 ZINC000079064580 569426365 /nfs/dbraw/zinc/42/63/65/569426365.db2.gz BSZUSQZRDYTQKL-UHFFFAOYSA-N 1 2 402.524 2.247 50 0 HEAALO NC(=O)NC1CCN(C(=O)[C@H](c2ccc(Br)cc2)[NH+]2CCCC2)CC1 ZINC000079097268 569427236 /nfs/dbraw/zinc/42/72/36/569427236.db2.gz GQWHJLWZTRAKKK-INIZCTEOSA-N 1 2 409.328 2.245 50 0 HEAALO CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC[N@@H+]2CCc3ccccc3C2)c1C ZINC000079111917 569428247 /nfs/dbraw/zinc/42/82/47/569428247.db2.gz OUPHMDNIZCFJKP-UHFFFAOYSA-N 1 2 405.520 2.145 50 0 HEAALO CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC[N@H+]2CCc3ccccc3C2)c1C ZINC000079111917 569428248 /nfs/dbraw/zinc/42/82/48/569428248.db2.gz OUPHMDNIZCFJKP-UHFFFAOYSA-N 1 2 405.520 2.145 50 0 HEAALO CC(C)[C@@H](C(=O)N1CC[NH+](CCc2ccccn2)CC1)N1Cc2ccccc2C1=O ZINC000079485044 569432114 /nfs/dbraw/zinc/43/21/14/569432114.db2.gz BWCFWHAFEPLHCZ-QFIPXVFZSA-N 1 2 406.530 2.449 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccs1 ZINC000067287920 571065539 /nfs/dbraw/zinc/06/55/39/571065539.db2.gz HKCJRPFCPMZEOK-DYVFJYSZSA-N 1 2 421.519 2.194 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccs1 ZINC000067287920 571065542 /nfs/dbraw/zinc/06/55/42/571065542.db2.gz HKCJRPFCPMZEOK-DYVFJYSZSA-N 1 2 421.519 2.194 50 0 HEAALO O=C(NC[C@@H](c1ccccc1)[NH+]1CCOCC1)N1CCN(c2nccs2)CC1 ZINC000040067980 571148671 /nfs/dbraw/zinc/14/86/71/571148671.db2.gz IFIWHJLWZXYKBD-SFHVURJKSA-N 1 2 401.536 2.048 50 0 HEAALO CCc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000040117082 571174521 /nfs/dbraw/zinc/17/45/21/571174521.db2.gz DXPGZUACEWPUDT-UHFFFAOYSA-N 1 2 407.561 2.177 50 0 HEAALO CCCc1c(C(=O)NCc2ccc[nH+]c2N2CCOCC2)[nH]c(C)c1C(=O)OC ZINC000040153807 571201289 /nfs/dbraw/zinc/20/12/89/571201289.db2.gz DALQMULUIHZWEW-UHFFFAOYSA-N 1 2 400.479 2.224 50 0 HEAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)N[C@H]4CCCCNC4=O)C3)no2)cc1 ZINC000245238090 571219649 /nfs/dbraw/zinc/21/96/49/571219649.db2.gz QUGIGWWTDAMBGO-ROUUACIJSA-N 1 2 411.506 2.042 50 0 HEAALO Cc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)N[C@H]4CCCCNC4=O)C3)no2)cc1 ZINC000245238090 571219650 /nfs/dbraw/zinc/21/96/50/571219650.db2.gz QUGIGWWTDAMBGO-ROUUACIJSA-N 1 2 411.506 2.042 50 0 HEAALO CCn1cc(S(=O)(=O)N2CCC[C@@H](n3c(C)c[nH+]c3-c3ccncc3)C2)cn1 ZINC000581807522 1078783922 /nfs/dbraw/zinc/78/39/22/1078783922.db2.gz NVGWAKOFSJQOKJ-QGZVFWFLSA-N 1 2 400.508 2.496 50 0 HEAALO CCn1cc(S(=O)(=O)N2CCC[C@@H](n3c(C)c[nH+]c3-c3cccnc3)C2)cn1 ZINC000575546228 1076344596 /nfs/dbraw/zinc/34/45/96/1076344596.db2.gz OTAJTZZWELNIKS-QGZVFWFLSA-N 1 2 400.508 2.496 50 0 HEAALO COc1cc(OC)c2c(C)c(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc2c1 ZINC000009183695 132336823 /nfs/dbraw/zinc/33/68/23/132336823.db2.gz HHWVAUQFQDMOII-UHFFFAOYSA-N 1 2 423.469 2.405 50 0 HEAALO CCCC(CCC)C(=O)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163073 132355486 /nfs/dbraw/zinc/35/54/86/132355486.db2.gz GUISYDBASCPHAJ-UHFFFAOYSA-N 1 2 410.584 2.256 50 0 HEAALO COc1cc([C@@H]2CC(=O)c3cnc(N4CC[NH+](C)CC4)nc3C2)cc(OC)c1OC ZINC000012322332 132358552 /nfs/dbraw/zinc/35/85/52/132358552.db2.gz SCYKJLBBHJHKBI-AWEZNQCLSA-N 1 2 412.490 2.167 50 0 HEAALO CCOC(=O)N1CC[NH+]([C@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)CC1 ZINC000020598583 520962578 /nfs/dbraw/zinc/96/25/78/520962578.db2.gz ALHKNVGRIOYNBY-SFHVURJKSA-N 1 2 417.506 2.113 50 0 HEAALO CCn1c(SCC(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)nnc1-c1ccccc1 ZINC000032731489 523222394 /nfs/dbraw/zinc/22/23/94/523222394.db2.gz QLMCGSALVRMDIB-GOSISDBHSA-N 1 2 415.563 2.380 50 0 HEAALO CCc1cc2oc(=O)cc(CN3CC[NH+]([C@@H]4CCS(=O)(=O)C4)CC3)c2cc1Cl ZINC000032739785 523851652 /nfs/dbraw/zinc/85/16/52/523851652.db2.gz ZFMJDXZRABHVHI-MRXNPFEDSA-N 1 2 424.950 2.314 50 0 HEAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000032764787 524160229 /nfs/dbraw/zinc/16/02/29/524160229.db2.gz CZDVOOWAQDKHQH-QZGUCNERSA-N 1 2 418.626 2.382 50 0 HEAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000032764787 524160240 /nfs/dbraw/zinc/16/02/40/524160240.db2.gz CZDVOOWAQDKHQH-QZGUCNERSA-N 1 2 418.626 2.382 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@H+](Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032624132 524682595 /nfs/dbraw/zinc/68/25/95/524682595.db2.gz KNFGYYJABSGTQK-WOJBJXKFSA-N 1 2 419.543 2.433 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032624132 524682609 /nfs/dbraw/zinc/68/26/09/524682609.db2.gz KNFGYYJABSGTQK-WOJBJXKFSA-N 1 2 419.543 2.433 50 0 HEAALO Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000045365201 525717661 /nfs/dbraw/zinc/71/76/61/525717661.db2.gz DIVOORZMOSVALY-QGZVFWFLSA-N 1 2 401.532 2.422 50 0 HEAALO O=C(CNC(=O)NCc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000032879006 526839568 /nfs/dbraw/zinc/83/95/68/526839568.db2.gz XTGZTXAKOJWXES-UHFFFAOYSA-N 1 2 402.445 2.108 50 0 HEAALO Cn1cc[nH+]c1CCNS(=O)(=O)c1ccc(Br)cc1Br ZINC000040640809 527429725 /nfs/dbraw/zinc/42/97/25/527429725.db2.gz WJLCKDLNEKVCCE-UHFFFAOYSA-N 1 2 423.130 2.466 50 0 HEAALO CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000022627553 557113442 /nfs/dbraw/zinc/11/34/42/557113442.db2.gz XKGOFZBHRARMDN-INIZCTEOSA-N 1 2 415.519 2.490 50 0 HEAALO COc1cc(C[NH+]2CCN(Cc3nc(C(=O)NCC(C)C)co3)CC2)ccc1O ZINC000034677927 557365571 /nfs/dbraw/zinc/36/55/71/557365571.db2.gz KNYJTGJDEOBPDG-UHFFFAOYSA-N 1 2 402.495 2.092 50 0 HEAALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000019899407 558304746 /nfs/dbraw/zinc/30/47/46/558304746.db2.gz AQTRGIVMUKTOCV-UHFFFAOYSA-N 1 2 413.499 2.417 50 0 HEAALO O=c1c(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc2cccc3c2n1CCC3 ZINC000019925380 558307902 /nfs/dbraw/zinc/30/79/02/558307902.db2.gz XYOZWODNOQMIPR-UHFFFAOYSA-N 1 2 423.538 2.454 50 0 HEAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000019928566 558308836 /nfs/dbraw/zinc/30/88/36/558308836.db2.gz NVENBHGCKJBYME-UHFFFAOYSA-N 1 2 413.474 2.189 50 0 HEAALO CSc1nc2sc3c(c2c(SCC(=O)N2CCOCC2)n1)CC[N@H+](C)C3 ZINC000020443932 558363665 /nfs/dbraw/zinc/36/36/65/558363665.db2.gz BDNYESOLHNWJEK-UHFFFAOYSA-N 1 2 410.590 2.352 50 0 HEAALO CSc1nc2sc3c(c2c(SCC(=O)N2CCOCC2)n1)CC[N@@H+](C)C3 ZINC000020443932 558363666 /nfs/dbraw/zinc/36/36/66/558363666.db2.gz BDNYESOLHNWJEK-UHFFFAOYSA-N 1 2 410.590 2.352 50 0 HEAALO C[C@@H](NC(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1)c1nc2ccccc2[nH]1 ZINC000012301575 558371257 /nfs/dbraw/zinc/37/12/57/558371257.db2.gz QJWJHROICVQXAJ-MRXNPFEDSA-N 1 2 410.526 2.439 50 0 HEAALO Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N1CC[NH+](CCc2ccncc2)CC1 ZINC000020624872 558394599 /nfs/dbraw/zinc/39/45/99/558394599.db2.gz LBXLFIFGAMZOID-UHFFFAOYSA-N 1 2 407.470 2.131 50 0 HEAALO O=C([C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC2(C=Cc3ccccc32)CC1 ZINC000020785504 558413839 /nfs/dbraw/zinc/41/38/39/558413839.db2.gz ZINTUROXKJEBSO-NRFANRHFSA-N 1 2 423.557 2.144 50 0 HEAALO O=C(c1ccncc1)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020910224 558422186 /nfs/dbraw/zinc/42/21/86/558422186.db2.gz ILLLUMFITYKUJW-HXUWFJFHSA-N 1 2 408.502 2.233 50 0 HEAALO COc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)c2[nH+]ccn2C)cc1 ZINC000010749373 558436502 /nfs/dbraw/zinc/43/65/02/558436502.db2.gz MBYZDZXAIKWODY-IBGZPJMESA-N 1 2 415.471 2.268 50 0 HEAALO O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000022781972 558510104 /nfs/dbraw/zinc/51/01/04/558510104.db2.gz KYHLOHRZKPWDPQ-UHFFFAOYSA-N 1 2 410.927 2.210 50 0 HEAALO O=C([C@@H](c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N1CCOCC1 ZINC000022787956 558511254 /nfs/dbraw/zinc/51/12/54/558511254.db2.gz BJVNHNQQIAPHGR-XMMPIXPASA-N 1 2 421.541 2.339 50 0 HEAALO O=C([C@@H](c1ccccc1)[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCOCC1 ZINC000022787956 558511257 /nfs/dbraw/zinc/51/12/57/558511257.db2.gz BJVNHNQQIAPHGR-XMMPIXPASA-N 1 2 421.541 2.339 50 0 HEAALO C[C@@H](NC(=O)[C@H](C)N1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022930365 558524002 /nfs/dbraw/zinc/52/40/02/558524002.db2.gz XTVRHICJEBUYKV-MSOLQXFVSA-N 1 2 404.530 2.022 50 0 HEAALO C[C@@H](NC(=O)[C@H](C)[NH+]1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022930365 558524003 /nfs/dbraw/zinc/52/40/03/558524003.db2.gz XTVRHICJEBUYKV-MSOLQXFVSA-N 1 2 404.530 2.022 50 0 HEAALO O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000023338558 558550228 /nfs/dbraw/zinc/55/02/28/558550228.db2.gz UQFSXFIEGGEZIC-QFIPXVFZSA-N 1 2 421.541 2.463 50 0 HEAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 ZINC000023369716 558552904 /nfs/dbraw/zinc/55/29/04/558552904.db2.gz HRSVSXIMDQJMLY-CALCHBBNSA-N 1 2 406.958 2.401 50 0 HEAALO CCS(=O)(=O)c1ncc(CN2CC[NH+](C(C)C)CC2)n1CCc1ccccc1 ZINC000023373815 558553688 /nfs/dbraw/zinc/55/36/88/558553688.db2.gz PFTKRLBPYUEAIF-UHFFFAOYSA-N 1 2 404.580 2.445 50 0 HEAALO Cc1cc(C(=O)N2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)no1 ZINC000023373547 558553751 /nfs/dbraw/zinc/55/37/51/558553751.db2.gz LVWCGKTYBGRLQX-GOSISDBHSA-N 1 2 412.490 2.134 50 0 HEAALO Cc1c(OCC(=O)N2CC[NH+](CCO)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000013692906 558574274 /nfs/dbraw/zinc/57/42/74/558574274.db2.gz OMSUJGYFKKLCFO-UHFFFAOYSA-N 1 2 422.481 2.284 50 0 biogenic HEAALO O=C(CCCn1c(=O)oc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023762706 558574884 /nfs/dbraw/zinc/57/48/84/558574884.db2.gz YIWFXKNFHORCPL-UHFFFAOYSA-N 1 2 423.469 2.448 50 0 HEAALO O=S(=O)(NCc1ccccc1C[NH+]1CCOCC1)c1ccc2c(c1)OCCCO2 ZINC000023844902 558577453 /nfs/dbraw/zinc/57/74/53/558577453.db2.gz IFCNUWLUGKTCDZ-UHFFFAOYSA-N 1 2 418.515 2.159 50 0 HEAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CN1C(=O)C(=O)N(C)C1=O)CC2 ZINC000023846608 558577650 /nfs/dbraw/zinc/57/76/50/558577650.db2.gz ONSQRYNMDGCJLL-LJQANCHMSA-N 1 2 409.442 2.029 50 0 HEAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CN1C(=O)C(=O)N(C)C1=O)CC2 ZINC000023846608 558577651 /nfs/dbraw/zinc/57/76/51/558577651.db2.gz ONSQRYNMDGCJLL-LJQANCHMSA-N 1 2 409.442 2.029 50 0 HEAALO Cc1nnc(SCC(=O)N2CC[NH+](Cc3ccncc3)CC2)n1Cc1ccccc1 ZINC000024082910 558588163 /nfs/dbraw/zinc/58/81/63/558588163.db2.gz SLYJKJQDRGPUEQ-UHFFFAOYSA-N 1 2 422.558 2.466 50 0 HEAALO CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000014042022 558615309 /nfs/dbraw/zinc/61/53/09/558615309.db2.gz QERANAAPITXGCP-UHFFFAOYSA-N 1 2 403.504 2.274 50 0 HEAALO O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000014229265 558639461 /nfs/dbraw/zinc/63/94/61/558639461.db2.gz OYKBVUVJQUXBMH-QGZVFWFLSA-N 1 2 412.515 2.107 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@@H](O)C1)c(=S)n2C[N@@H+]1CCC[C@@H](O)C1 ZINC000025392005 558639985 /nfs/dbraw/zinc/63/99/85/558639985.db2.gz PATYJBMIANBGNX-IAGOWNOFSA-N 1 2 420.579 2.399 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@@H](O)C1)c(=S)n2C[N@H+]1CCC[C@@H](O)C1 ZINC000025392005 558639986 /nfs/dbraw/zinc/63/99/86/558639986.db2.gz PATYJBMIANBGNX-IAGOWNOFSA-N 1 2 420.579 2.399 50 0 HEAALO C[C@@H]1Cc2ccccc2N1C(=O)C[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000014249648 558649514 /nfs/dbraw/zinc/64/95/14/558649514.db2.gz WPIDGCWAMXWKAS-OAHLLOKOSA-N 1 2 419.572 2.469 50 0 HEAALO O=C(CC[NH+]1CCN(S(=O)(=O)N2CCCC2)CC1)Nc1cccc2ccccc21 ZINC000026129364 558656196 /nfs/dbraw/zinc/65/61/96/558656196.db2.gz WTCMDKOOVQWNOA-UHFFFAOYSA-N 1 2 416.547 2.127 50 0 HEAALO CC(C)C[C@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014731944 558665667 /nfs/dbraw/zinc/66/56/67/558665667.db2.gz IOXQXTNDLOJUSD-IEBWSBKVSA-N 1 2 415.925 2.083 50 0 HEAALO CC(C)C[C@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014731944 558665670 /nfs/dbraw/zinc/66/56/70/558665670.db2.gz IOXQXTNDLOJUSD-IEBWSBKVSA-N 1 2 415.925 2.083 50 0 HEAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccccc4)c3)C[C@H]12 ZINC000014755618 558671968 /nfs/dbraw/zinc/67/19/68/558671968.db2.gz RSUOPALLPSCVBM-FCHUYYIVSA-N 1 2 421.545 2.354 50 0 HEAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccccc4)c3)C[C@H]12 ZINC000014755618 558671972 /nfs/dbraw/zinc/67/19/72/558671972.db2.gz RSUOPALLPSCVBM-FCHUYYIVSA-N 1 2 421.545 2.354 50 0 HEAALO 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CCOC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000022015468 558984180 /nfs/dbraw/zinc/98/41/80/558984180.db2.gz HIOPRHCQKCNAHB-UHFFFAOYSA-N 1 2 413.474 2.495 50 0 HEAALO CS(=O)(=O)c1ncc(CN2CC[NH+](CC3CC3)CC2)n1Cc1ccccc1F ZINC000067459074 558986735 /nfs/dbraw/zinc/98/67/35/558986735.db2.gz JVSXWNCCOFHJQU-UHFFFAOYSA-N 1 2 406.527 2.002 50 0 HEAALO Cc1nc(-n2cccn2)cc(N2CCN(C(=O)c3ccc(Br)o3)CC2)[nH+]1 ZINC000067621532 558989598 /nfs/dbraw/zinc/98/95/98/558989598.db2.gz ROYBVFSXNOCVIT-UHFFFAOYSA-N 1 2 417.267 2.289 50 0 HEAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1CC13CCCCC3)CC2 ZINC000095500323 559082243 /nfs/dbraw/zinc/08/22/43/559082243.db2.gz GFTJOGMKKXTHSB-MRXNPFEDSA-N 1 2 400.523 2.229 50 0 HEAALO Cc1ccc(C)c(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000100115502 559129917 /nfs/dbraw/zinc/12/99/17/559129917.db2.gz LXAFBBKHOSZCSH-HXUWFJFHSA-N 1 2 421.497 2.482 50 0 HEAALO O=C1C[C@H](N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 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COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604418820 568492958 /nfs/dbraw/zinc/49/29/58/568492958.db2.gz HZBOQLKHESKWIP-KRWDZBQOSA-N 1 2 413.478 2.301 50 0 HEAALO COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604418820 568492959 /nfs/dbraw/zinc/49/29/59/568492959.db2.gz HZBOQLKHESKWIP-KRWDZBQOSA-N 1 2 413.478 2.301 50 0 HEAALO C[C@@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCC2)CC1)c1cccc2ccccc21 ZINC000095347399 568600043 /nfs/dbraw/zinc/60/00/43/568600043.db2.gz PHESKJDMSYOBST-LJQANCHMSA-N 1 2 408.546 2.257 50 0 HEAALO Cc1cccc(-n2cnc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)n1 ZINC000020366247 568601253 /nfs/dbraw/zinc/60/12/53/568601253.db2.gz UZQUHVJGNOXTDI-UHFFFAOYSA-N 1 2 405.458 2.262 50 0 HEAALO C[NH+]1CCN(C2(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)CCCC2)CC1 ZINC000095405497 568605925 /nfs/dbraw/zinc/60/59/25/568605925.db2.gz CVOQCBCWLZTMAH-UHFFFAOYSA-N 1 2 416.541 2.107 50 0 HEAALO COc1ccc(OC)c([C@@H](C)NC(=O)C[NH2+][C@H](c2nnc3n2CCC3)C(C)C)c1 ZINC000095941300 568662069 /nfs/dbraw/zinc/66/20/69/568662069.db2.gz ZFOUMNKUMDRYPM-VLIAUNLRSA-N 1 2 401.511 2.406 50 0 HEAALO CSCC[C@@H]([NH2+]CC(=O)NC(=O)NC1CCCCC1)c1nnc2ccccn21 ZINC000095941213 568662128 /nfs/dbraw/zinc/66/21/28/568662128.db2.gz KNEPYHYQVLSHEO-OAHLLOKOSA-N 1 2 404.540 2.272 50 0 HEAALO NS(=O)(=O)c1ccc(-c2nc(-c3cccc(C[NH+]4CCOCC4)c3)no2)cc1F ZINC000095945689 568663576 /nfs/dbraw/zinc/66/35/76/568663576.db2.gz HLYNJUMHZKRNBN-UHFFFAOYSA-N 1 2 418.450 2.022 50 0 HEAALO O=C(NCc1ccc[nH+]c1N1CCCCC1)c1nc2ncc(Br)cn2n1 ZINC000095955807 568669382 /nfs/dbraw/zinc/66/93/82/568669382.db2.gz VQXXAGWJSODXOO-UHFFFAOYSA-N 1 2 416.283 2.202 50 0 HEAALO O=C(Nc1cccc(F)c1)N1CC[NH+]([C@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000095998794 568680415 /nfs/dbraw/zinc/68/04/15/568680415.db2.gz XHWHLUUIWMUATO-IBGZPJMESA-N 1 2 404.486 2.145 50 0 HEAALO Cc1ccc(C(=O)N2CCc3n[nH]c(C(=O)N4CC[NH+](C(C)C)CC4)c3C2)cc1C ZINC000096237229 568708801 /nfs/dbraw/zinc/70/88/01/568708801.db2.gz XRJIGTVKJCWSQH-UHFFFAOYSA-N 1 2 409.534 2.391 50 0 HEAALO O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[NH+]2CCC2)cc1 ZINC000225595114 568775601 /nfs/dbraw/zinc/77/56/01/568775601.db2.gz TVGQDTMUFPUPLM-KRWDZBQOSA-N 1 2 419.528 2.127 50 0 HEAALO CCC[N@H+](CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000002650540 568796260 /nfs/dbraw/zinc/79/62/60/568796260.db2.gz GQBZJRJIDJKGHK-UHFFFAOYSA-N 1 2 422.407 2.492 50 0 HEAALO CCC[N@@H+](CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000002650540 568796262 /nfs/dbraw/zinc/79/62/62/568796262.db2.gz GQBZJRJIDJKGHK-UHFFFAOYSA-N 1 2 422.407 2.492 50 0 HEAALO O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)NCc1ccco1 ZINC000056949830 568821986 /nfs/dbraw/zinc/82/19/86/568821986.db2.gz ZFUWXKOSVBZQKO-UHFFFAOYSA-N 1 2 423.469 2.250 50 0 HEAALO CC(C)(C)NC(=O)COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000056949926 568822016 /nfs/dbraw/zinc/82/20/16/568822016.db2.gz ISPWSJRVRNZQCU-UHFFFAOYSA-N 1 2 417.481 2.395 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c(C)c1 ZINC000056997503 568822767 /nfs/dbraw/zinc/82/27/67/568822767.db2.gz CTTKYBUUEJBVOI-UHFFFAOYSA-N 1 2 416.547 2.054 50 0 HEAALO O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccc(F)cc1 ZINC000056997918 568822865 /nfs/dbraw/zinc/82/28/65/568822865.db2.gz HTBPGNDEVVHYDT-UHFFFAOYSA-N 1 2 418.900 2.034 50 0 HEAALO CCOC(=O)[C@H](CC[NH+]1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1 ZINC000202313026 568829574 /nfs/dbraw/zinc/82/95/74/568829574.db2.gz VUQXPFUEFMHJPV-INIZCTEOSA-N 1 2 412.556 2.062 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCSCC2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000057415512 568833994 /nfs/dbraw/zinc/83/39/94/568833994.db2.gz DVQGQJWUVQIRTG-SFHVURJKSA-N 1 2 405.520 2.305 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000057415512 568833995 /nfs/dbraw/zinc/83/39/95/568833995.db2.gz DVQGQJWUVQIRTG-SFHVURJKSA-N 1 2 405.520 2.305 50 0 HEAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)c1ccccc1 ZINC000012539981 568847295 /nfs/dbraw/zinc/84/72/95/568847295.db2.gz ZKQJMRHMGRXDHH-HNNXBMFYSA-N 1 2 405.545 2.381 50 0 HEAALO Cn1cc[nH+]c1[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)c1ccc(Cl)cc1 ZINC000012547628 568851082 /nfs/dbraw/zinc/85/10/82/568851082.db2.gz ISTPVOHTWJINDL-MRXNPFEDSA-N 1 2 404.879 2.240 50 0 HEAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057607632 568855153 /nfs/dbraw/zinc/85/51/53/568855153.db2.gz INHYOMRUPFBESU-GOSISDBHSA-N 1 2 410.518 2.274 50 0 HEAALO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)cc1C ZINC000012556952 568856027 /nfs/dbraw/zinc/85/60/27/568856027.db2.gz GWBRTNIDMRVKRJ-UHFFFAOYSA-N 1 2 417.531 2.166 50 0 HEAALO Cc1[nH]c(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)[nH+]c1C ZINC000299796392 568876339 /nfs/dbraw/zinc/87/63/39/568876339.db2.gz NTIQWEPHGZMLAM-HXUWFJFHSA-N 1 2 416.497 2.436 50 0 HEAALO Cc1nc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)[nH]c1C ZINC000299796392 568876340 /nfs/dbraw/zinc/87/63/40/568876340.db2.gz NTIQWEPHGZMLAM-HXUWFJFHSA-N 1 2 416.497 2.436 50 0 HEAALO Cc1nc(C)c(CC(=O)N2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)c(=O)[nH]1 ZINC000031288009 568921979 /nfs/dbraw/zinc/92/19/79/568921979.db2.gz MNUWOMKWARSPQD-UHFFFAOYSA-N 1 2 424.423 2.172 50 0 HEAALO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000012779676 568956726 /nfs/dbraw/zinc/95/67/26/568956726.db2.gz NPUMYGHKUDNCLK-KRWDZBQOSA-N 1 2 424.469 2.314 50 0 HEAALO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000012779676 568956727 /nfs/dbraw/zinc/95/67/27/568956727.db2.gz NPUMYGHKUDNCLK-KRWDZBQOSA-N 1 2 424.469 2.314 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 ZINC000004317523 568962669 /nfs/dbraw/zinc/96/26/69/568962669.db2.gz MOBKTXGTTXAECN-UHFFFAOYSA-N 1 2 414.466 2.100 50 0 HEAALO O=c1c(Cl)c(N2CC[NH+](Cc3ccncc3)CC2)cnn1-c1nc2ccccc2[nH]1 ZINC000053517412 569031226 /nfs/dbraw/zinc/03/12/26/569031226.db2.gz VSHUSHTYNNWUHP-UHFFFAOYSA-N 1 2 421.892 2.479 50 0 HEAALO Cc1ccc(C[N@H+](CCc2ccccc2)CC(=O)N[C@H]2CCS(=O)(=O)C2)s1 ZINC000016397185 569041019 /nfs/dbraw/zinc/04/10/19/569041019.db2.gz IDADHWKEOFWSRT-SFHVURJKSA-N 1 2 406.573 2.405 50 0 HEAALO Cc1ccc(C[N@@H+](CCc2ccccc2)CC(=O)N[C@H]2CCS(=O)(=O)C2)s1 ZINC000016397185 569041020 /nfs/dbraw/zinc/04/10/20/569041020.db2.gz IDADHWKEOFWSRT-SFHVURJKSA-N 1 2 406.573 2.405 50 0 HEAALO O=C(NCCCn1cc[nH+]c1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000090583500 569041311 /nfs/dbraw/zinc/04/13/11/569041311.db2.gz JTRMSNUSRNWKSS-UHFFFAOYSA-N 1 2 406.442 2.102 50 0 HEAALO Cn1nc(-c2ccccc2)cc1C(=O)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000090609051 569042349 /nfs/dbraw/zinc/04/23/49/569042349.db2.gz VSIBMALUDWGUPF-GOSISDBHSA-N 1 2 400.548 2.367 50 0 HEAALO COc1ccccc1C[NH+]1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1 ZINC000089473686 569061049 /nfs/dbraw/zinc/06/10/49/569061049.db2.gz MPGNGJDMLAUTCY-UHFFFAOYSA-N 1 2 417.456 2.438 50 0 HEAALO C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccccc2)C1=O ZINC000036027117 569079820 /nfs/dbraw/zinc/07/98/20/569079820.db2.gz LGEAQLBIQHFEHY-INIZCTEOSA-N 1 2 417.506 2.327 50 0 HEAALO C[C@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036185088 569106732 /nfs/dbraw/zinc/10/67/32/569106732.db2.gz XADHBXDKNBFBCR-GOSISDBHSA-N 1 2 415.559 2.374 50 0 HEAALO O=C(NC[C@@H]1CCCO1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036253924 569120133 /nfs/dbraw/zinc/12/01/33/569120133.db2.gz FCIQOWIJWPAYRR-SFTDATJTSA-N 1 2 417.525 2.438 50 0 HEAALO COc1ccc(CC(=O)N[C@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1Cl ZINC000065212903 569197414 /nfs/dbraw/zinc/19/74/14/569197414.db2.gz XREMBVUSBQQCSA-OAHLLOKOSA-N 1 2 416.909 2.140 50 0 HEAALO c1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCOCC5)nc4)no3)CC2)cc1 ZINC000065216325 569197710 /nfs/dbraw/zinc/19/77/10/569197710.db2.gz GRHLNRIIPCYITL-UHFFFAOYSA-N 1 2 406.490 2.290 50 0 HEAALO COc1ccc(CC(=O)N2CCN(C3=NC=CN4C3=[NH+]C[C@H]4C)CC2)cc1Cl ZINC000065261095 569209648 /nfs/dbraw/zinc/20/96/48/569209648.db2.gz KXIMOIRNDXHKJN-CQSZACIVSA-N 1 2 401.898 2.021 50 0 HEAALO COc1ccc(NC(=O)N2CCN(C3=NC=CN4C3=[NH+]C[C@H]4C)CC2)cc1Cl ZINC000065261127 569209607 /nfs/dbraw/zinc/20/96/07/569209607.db2.gz HHSWNBACWYMGDE-CYBMUJFWSA-N 1 2 402.886 2.484 50 0 HEAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCCCCC1)NCc1ccc2c(c1)OCO2 ZINC000065295236 569218724 /nfs/dbraw/zinc/21/87/24/569218724.db2.gz UBKWABNQOSNDTE-UHFFFAOYSA-N 1 2 408.462 2.252 50 0 HEAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)NC1CCCC1 ZINC000065295354 569218804 /nfs/dbraw/zinc/21/88/04/569218804.db2.gz IMGVBIHHHTUDQE-UHFFFAOYSA-N 1 2 405.506 2.212 50 0 HEAALO Cc1nnc(C[N@@H+]2CCCC[C@@H]2CNC(=O)CCNC(=O)OC(C)(C)C)n1C1CC1 ZINC000170599766 569242835 /nfs/dbraw/zinc/24/28/35/569242835.db2.gz DITHJKBKXWDPSN-QGZVFWFLSA-N 1 2 420.558 2.307 50 0 HEAALO Cc1nnc(C[N@H+]2CCCC[C@@H]2CNC(=O)CCNC(=O)OC(C)(C)C)n1C1CC1 ZINC000170599766 569242837 /nfs/dbraw/zinc/24/28/37/569242837.db2.gz DITHJKBKXWDPSN-QGZVFWFLSA-N 1 2 420.558 2.307 50 0 HEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1 ZINC000089943522 569269383 /nfs/dbraw/zinc/26/93/83/569269383.db2.gz YDIYGAQKHUMUOA-MRXNPFEDSA-N 1 2 416.490 2.293 50 0 HEAALO CCn1cc[nH+]c1[C@H]1CCCCN1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000252491741 569290402 /nfs/dbraw/zinc/29/04/02/569290402.db2.gz LRSOGCGQWZYYBQ-RTBURBONSA-N 1 2 422.595 2.388 50 0 HEAALO Cc1cc(F)ccc1Oc1cc(N2CCN(CC[NH+]3CCOCC3)CC2)ncn1 ZINC000037379040 569291950 /nfs/dbraw/zinc/29/19/50/569291950.db2.gz LDDCWOCHTXHLCX-UHFFFAOYSA-N 1 2 401.486 2.171 50 0 HEAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](CC[S@](C)=O)CC2)cc1 ZINC000078969593 569422404 /nfs/dbraw/zinc/42/24/04/569422404.db2.gz VXMPWHKUMHIOSR-ONOMSOESSA-N 1 2 415.559 2.371 50 0 HEAALO Cc1c(NC(=O)N(CCO)CC[NH+]2CCOCC2)cccc1OCC(F)(F)F ZINC000079067996 569426587 /nfs/dbraw/zinc/42/65/87/569426587.db2.gz MIZIYZUZJHQQKP-UHFFFAOYSA-N 1 2 405.417 2.095 50 0 HEAALO COc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4ccccc4F)CC3)NC2=O)cc1 ZINC000009526770 571265971 /nfs/dbraw/zinc/26/59/71/571265971.db2.gz IHAOFABJLRKRTF-UHFFFAOYSA-N 1 2 410.449 2.184 50 0 biogenic HEAALO Cc1c[nH+]c(-c2ccncc2)n1C[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000581808444 1078783954 /nfs/dbraw/zinc/78/39/54/1078783954.db2.gz VMVHYYXRJIEADX-INIZCTEOSA-N 1 2 400.508 2.088 50 0 HEAALO Cc1c[nH+]c(-c2ccncc2)n1C[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000581808446 1078784024 /nfs/dbraw/zinc/78/40/24/1078784024.db2.gz VMVHYYXRJIEADX-MRXNPFEDSA-N 1 2 400.508 2.088 50 0 HEAALO Cc1c[nH+]c(-c2cccnc2)n1C[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000581807136 1078784055 /nfs/dbraw/zinc/78/40/55/1078784055.db2.gz CYRVURLWJWEAND-INIZCTEOSA-N 1 2 400.508 2.088 50 0 HEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)c1ccco1 ZINC000011666014 132348973 /nfs/dbraw/zinc/34/89/73/132348973.db2.gz JWJLBEWEKNOBAG-UHFFFAOYSA-N 1 2 417.473 2.176 50 0 HEAALO O=C(c1cc(=O)c(OCc2ccc(F)cc2)c[nH]1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012168798 132355701 /nfs/dbraw/zinc/35/57/01/132355701.db2.gz ZYBNXYNSUBSVGG-UHFFFAOYSA-N 1 2 408.433 2.450 50 0 HEAALO CC(=O)N[C@H](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccs1 ZINC000032878711 519695193 /nfs/dbraw/zinc/69/51/93/519695193.db2.gz MOCKNHGYEOCNBV-QGZVFWFLSA-N 1 2 415.515 2.389 50 0 HEAALO CC(=O)Nc1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022805458 519722161 /nfs/dbraw/zinc/72/21/61/519722161.db2.gz BATCDZHKQXXJME-UHFFFAOYSA-N 1 2 408.502 2.336 50 0 HEAALO CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000032905535 519821251 /nfs/dbraw/zinc/82/12/51/519821251.db2.gz MXMKPQCAWOAERZ-SFHVURJKSA-N 1 2 422.576 2.363 50 0 HEAALO CCCn1c2ccccc2n(CC(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c1=O ZINC000032842962 521638564 /nfs/dbraw/zinc/63/85/64/521638564.db2.gz WJLVVCTWIYIYEZ-HXUWFJFHSA-N 1 2 422.529 2.403 50 0 HEAALO COC(=O)c1sccc1S(=O)(=O)NC[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000032440741 522451302 /nfs/dbraw/zinc/45/13/02/522451302.db2.gz CCIWXYDFZNZXTI-HNNXBMFYSA-N 1 2 423.560 2.024 50 0 HEAALO COc1cc(OC)cc([C@@H](NC(=O)[C@@H](C)NC(=O)c2ccccc2)c2[nH+]ccn2C)c1 ZINC000032843497 522873492 /nfs/dbraw/zinc/87/34/92/522873492.db2.gz MZHZMVPDODEVMS-FOIQADDNSA-N 1 2 422.485 2.461 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@H+](Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000238901024 524684326 /nfs/dbraw/zinc/68/43/26/524684326.db2.gz KNFGYYJABSGTQK-VQTJNVASSA-N 1 2 419.543 2.433 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000238901024 524684333 /nfs/dbraw/zinc/68/43/33/524684333.db2.gz KNFGYYJABSGTQK-VQTJNVASSA-N 1 2 419.543 2.433 50 0 HEAALO COc1ccc(OC)c(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)c1 ZINC000040266654 524851133 /nfs/dbraw/zinc/85/11/33/524851133.db2.gz FVRTUCRREKEOJB-UHFFFAOYSA-N 1 2 420.487 2.223 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4cc[nH+]c4)cc3)CC2)cc1 ZINC000044910529 525541547 /nfs/dbraw/zinc/54/15/47/525541547.db2.gz CGTRXZMSWHEEBV-UHFFFAOYSA-N 1 2 424.526 2.387 50 0 HEAALO Cc1c(O[C@@H](C)C(=O)NCC[NH+]2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3 ZINC000020548052 525882575 /nfs/dbraw/zinc/88/25/75/525882575.db2.gz LFWOFMDOOZOIBD-INIZCTEOSA-N 1 2 414.502 2.196 50 0 HEAALO O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000032624231 526590886 /nfs/dbraw/zinc/59/08/86/526590886.db2.gz LPKXAXAZEREPQL-UHFFFAOYSA-N 1 2 406.442 2.466 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853760 557840470 /nfs/dbraw/zinc/84/04/70/557840470.db2.gz PLWUDYMXRWCRPX-OAHLLOKOSA-N 1 2 403.483 2.485 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853757 557840557 /nfs/dbraw/zinc/84/05/57/557840557.db2.gz PLWUDYMXRWCRPX-HNNXBMFYSA-N 1 2 403.483 2.485 50 0 HEAALO O=C1C[C@@H](N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000019877427 558300225 /nfs/dbraw/zinc/30/02/25/558300225.db2.gz OJTLXLJOQIKPKC-WWPOYFSUSA-N 1 2 419.481 2.378 50 0 HEAALO COc1cc([C@@H](Nc2cccc[nH+]2)c2oc(CO)cc(=O)c2O)cc(OC)c1OC ZINC000019880807 558300784 /nfs/dbraw/zinc/30/07/84/558300784.db2.gz KQELKUQXLLVFMH-GOSISDBHSA-N 1 2 414.414 2.460 50 0 HEAALO COc1cc([C@H](Nc2cccc[nH+]2)c2oc(CO)cc(=O)c2O)cc(OC)c1OC ZINC000019880810 558300882 /nfs/dbraw/zinc/30/08/82/558300882.db2.gz KQELKUQXLLVFMH-SFHVURJKSA-N 1 2 414.414 2.460 50 0 HEAALO c1ccc(C[N@@H+]2CCc3c(sc4c3c(N3CCOCC3)nc3nnnn34)C2)cc1 ZINC000020517697 558383118 /nfs/dbraw/zinc/38/31/18/558383118.db2.gz QOXITGNNXPGELC-UHFFFAOYSA-N 1 2 407.503 2.129 50 0 HEAALO c1ccc(C[N@H+]2CCc3c(sc4c3c(N3CCOCC3)nc3nnnn34)C2)cc1 ZINC000020517697 558383119 /nfs/dbraw/zinc/38/31/19/558383119.db2.gz QOXITGNNXPGELC-UHFFFAOYSA-N 1 2 407.503 2.129 50 0 HEAALO CCOC(=O)CNC(=O)CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1 ZINC000004341700 558425310 /nfs/dbraw/zinc/42/53/10/558425310.db2.gz SMROVWNLHCVETG-UHFFFAOYSA-N 1 2 405.867 2.240 50 0 HEAALO COc1ccccc1CCNC(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1 ZINC000012587714 558434578 /nfs/dbraw/zinc/43/45/78/558434578.db2.gz GRNITFWWTFKJQM-UHFFFAOYSA-N 1 2 400.527 2.053 50 0 HEAALO O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021576637 558441924 /nfs/dbraw/zinc/44/19/24/558441924.db2.gz DUNSKJMVBLMBPV-UHFFFAOYSA-N 1 2 420.469 2.243 50 0 HEAALO CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cc[nH+]c1 ZINC000010809775 558457101 /nfs/dbraw/zinc/45/71/01/558457101.db2.gz FZJSDMZWPOVHLD-UHFFFAOYSA-N 1 2 406.508 2.484 50 0 HEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nccs2)c(C)c1C ZINC000012754633 558459532 /nfs/dbraw/zinc/45/95/32/558459532.db2.gz QXYMHEHODLUGJS-QGZVFWFLSA-N 1 2 416.547 2.118 50 0 HEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nccs2)c(C)c1C ZINC000012754633 558459534 /nfs/dbraw/zinc/45/95/34/558459534.db2.gz QXYMHEHODLUGJS-QGZVFWFLSA-N 1 2 416.547 2.118 50 0 HEAALO CC(C)CNC(=O)c1ccccc1NC(=O)CN1CC[NH+](Cc2ccccn2)CC1 ZINC000022318436 558477838 /nfs/dbraw/zinc/47/78/38/558477838.db2.gz GUJTWNFUQNUMEK-UHFFFAOYSA-N 1 2 409.534 2.224 50 0 HEAALO O=C(C[NH+]1CCN(Cn2c(=O)oc3ccc(Cl)cc32)CC1)N1CCCCCC1 ZINC000022915112 558521380 /nfs/dbraw/zinc/52/13/80/558521380.db2.gz CXASJZUGCQZAKO-UHFFFAOYSA-N 1 2 406.914 2.226 50 0 HEAALO C[C@@H](C(=O)Nc1ccccc1F)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000022917179 558521821 /nfs/dbraw/zinc/52/18/21/558521821.db2.gz YLKROSPFZBZSLF-KURKYZTESA-N 1 2 404.530 2.275 50 0 HEAALO CNS(=O)(=O)c1cc(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)ccc1Cl ZINC000023101614 558534313 /nfs/dbraw/zinc/53/43/13/558534313.db2.gz VEBBPCXVJQFGDW-UHFFFAOYSA-N 1 2 408.911 2.173 50 0 HEAALO COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CC[NH+](CCO)CC1 ZINC000023119776 558535244 /nfs/dbraw/zinc/53/52/44/558535244.db2.gz BXLJUZYSORRCLU-VWNXMTODSA-N 1 2 423.513 2.071 50 0 HEAALO COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(CCO)CC1 ZINC000023119776 558535246 /nfs/dbraw/zinc/53/52/46/558535246.db2.gz BXLJUZYSORRCLU-VWNXMTODSA-N 1 2 423.513 2.071 50 0 HEAALO O=C([C@@H]1CCCO1)N1CC[NH+](C[C@H](O)COc2cc(Cl)ccc2Cl)CC1 ZINC000023409156 558557226 /nfs/dbraw/zinc/55/72/26/558557226.db2.gz JPDJOQWJRFFBAJ-HOCLYGCPSA-N 1 2 403.306 2.056 50 0 HEAALO Cc1ccc(C(=O)NCCC[NH+]2CCOCC2)cc1NS(=O)(=O)c1ccccc1 ZINC000013680578 558566307 /nfs/dbraw/zinc/56/63/07/558566307.db2.gz YWTOHLGQQQPREF-UHFFFAOYSA-N 1 2 417.531 2.248 50 0 HEAALO Cn1c2ccc(NS(C)(=O)=O)cc2[nH+]c1CCCNC(=O)c1ccc(Cl)nc1 ZINC000013692810 558574229 /nfs/dbraw/zinc/57/42/29/558574229.db2.gz ZDLXRIXNYHXFHE-UHFFFAOYSA-N 1 2 421.910 2.356 50 0 HEAALO O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024136453 558590179 /nfs/dbraw/zinc/59/01/79/558590179.db2.gz CVWVSUCRTIDSEF-IBGZPJMESA-N 1 2 423.488 2.458 50 0 HEAALO Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000013992627 558611289 /nfs/dbraw/zinc/61/12/89/558611289.db2.gz LFXJTGDZLSXOEH-KRWDZBQOSA-N 1 2 417.531 2.337 50 0 HEAALO Cc1cc(N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)nc(C(C)C)[nH+]1 ZINC000026556822 558663189 /nfs/dbraw/zinc/66/31/89/558663189.db2.gz XWEZDCCHZIGQII-QRWLVFNGSA-N 1 2 403.552 2.011 50 0 HEAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@H+]2Cc3ccccc3[C@H](c3ccccc3)C2)C1=O ZINC000026918788 558666962 /nfs/dbraw/zinc/66/69/62/558666962.db2.gz XMIAUYVDHOVIRH-WMZHIEFXSA-N 1 2 406.486 2.386 50 0 HEAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@@H+]2Cc3ccccc3[C@H](c3ccccc3)C2)C1=O ZINC000026918788 558666966 /nfs/dbraw/zinc/66/69/66/558666966.db2.gz XMIAUYVDHOVIRH-WMZHIEFXSA-N 1 2 406.486 2.386 50 0 HEAALO COc1ccc2c(c1)O[C@@H](C)C[N@@H+](CC(=O)N1CCC(C(=O)N3CCCC3)CC1)C2 ZINC000014986545 558692951 /nfs/dbraw/zinc/69/29/51/558692951.db2.gz PZIPMLKKAGPHIL-KRWDZBQOSA-N 1 2 415.534 2.139 50 0 HEAALO COc1ccc2c(c1)O[C@@H](C)C[N@H+](CC(=O)N1CCC(C(=O)N3CCCC3)CC1)C2 ZINC000014986545 558692954 /nfs/dbraw/zinc/69/29/54/558692954.db2.gz PZIPMLKKAGPHIL-KRWDZBQOSA-N 1 2 415.534 2.139 50 0 HEAALO Cc1ccc(-n2nnnc2C2([NH+]3CCN(C=O)CC3)C3CC4CC(C3)CC2C4)cc1 ZINC000035170757 558788707 /nfs/dbraw/zinc/78/87/07/558788707.db2.gz HRRJSPNKTKORLT-UHFFFAOYSA-N 1 2 406.534 2.396 50 0 HEAALO CCOc1ccccc1NC(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038528132 558811934 /nfs/dbraw/zinc/81/19/34/558811934.db2.gz ISNVSAQOGMPTLA-UHFFFAOYSA-N 1 2 412.494 2.066 50 0 HEAALO CCOc1ccccc1NC(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038528132 558811936 /nfs/dbraw/zinc/81/19/36/558811936.db2.gz ISNVSAQOGMPTLA-UHFFFAOYSA-N 1 2 412.494 2.066 50 0 HEAALO O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038528138 558812046 /nfs/dbraw/zinc/81/20/46/558812046.db2.gz HDLQOHFMJILSRM-UHFFFAOYSA-N 1 2 420.876 2.460 50 0 HEAALO O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038528138 558812048 /nfs/dbraw/zinc/81/20/48/558812048.db2.gz HDLQOHFMJILSRM-UHFFFAOYSA-N 1 2 420.876 2.460 50 0 HEAALO Cc1ccc(N2C[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 ZINC000019210618 558848205 /nfs/dbraw/zinc/84/82/05/558848205.db2.gz ZVJYLHSYXOTLIM-IBGZPJMESA-N 1 2 421.497 2.421 50 0 HEAALO O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019334244 558869500 /nfs/dbraw/zinc/86/95/00/558869500.db2.gz YVVSXRQUJQVKDB-UHFFFAOYSA-N 1 2 423.513 2.206 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCCCC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000055561930 558882520 /nfs/dbraw/zinc/88/25/20/558882520.db2.gz PKVSZAZAERKMLF-IBGZPJMESA-N 1 2 403.479 2.361 50 0 HEAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000058167050 558907333 /nfs/dbraw/zinc/90/73/33/558907333.db2.gz GSFKPSQUIJKCIX-ZDUSSCGKSA-N 1 2 413.503 2.158 50 0 HEAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000058167050 558907335 /nfs/dbraw/zinc/90/73/35/558907335.db2.gz GSFKPSQUIJKCIX-ZDUSSCGKSA-N 1 2 413.503 2.158 50 0 HEAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000058170498 558907978 /nfs/dbraw/zinc/90/79/78/558907978.db2.gz FGZRHQHCKZMFLL-UHFFFAOYSA-N 1 2 412.881 2.387 50 0 HEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ncn2)c1C ZINC000072117854 558927752 /nfs/dbraw/zinc/92/77/52/558927752.db2.gz CRECXWNTWZLXLI-UHFFFAOYSA-N 1 2 412.519 2.098 50 0 HEAALO COc1cccc(C(=O)NCC[NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)c1 ZINC000059595152 558937773 /nfs/dbraw/zinc/93/77/73/558937773.db2.gz YICBEYDWTGQRPN-UHFFFAOYSA-N 1 2 409.412 2.056 50 0 HEAALO O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033061581 558955233 /nfs/dbraw/zinc/95/52/33/558955233.db2.gz CWSWQEMNHIQLTP-UHFFFAOYSA-N 1 2 422.514 2.467 50 0 HEAALO Cc1noc(C)c1-n1c(=O)[nH]nc1CC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000065417296 558977448 /nfs/dbraw/zinc/97/74/48/558977448.db2.gz RUFDMIZTRGYFCD-UHFFFAOYSA-N 1 2 402.886 2.184 50 0 HEAALO O=C(CCn1cnc2c3ccccc3[nH]c2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000023125676 559013704 /nfs/dbraw/zinc/01/37/04/559013704.db2.gz FUFDXHLVAXSIIU-UHFFFAOYSA-N 1 2 402.458 2.012 50 0 HEAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1ccccc1F ZINC000008769268 559064750 /nfs/dbraw/zinc/06/47/50/559064750.db2.gz QFUDSCSODLZBES-UHFFFAOYSA-N 1 2 410.449 2.351 50 0 HEAALO O=C([O-])CC[C@@H]1C[N@H+](Cc2cnc(-c3ccco3)nc2)CC[C@@H]1[NH+]1CCOCC1 ZINC000091745597 559073352 /nfs/dbraw/zinc/07/33/52/559073352.db2.gz GBLSOOZLMXSWQI-MSOLQXFVSA-N 1 2 400.479 2.124 50 0 HEAALO O=C([O-])CC[C@@H]1C[N@@H+](Cc2cnc(-c3ccco3)nc2)CC[C@@H]1[NH+]1CCOCC1 ZINC000091745597 559073353 /nfs/dbraw/zinc/07/33/53/559073353.db2.gz GBLSOOZLMXSWQI-MSOLQXFVSA-N 1 2 400.479 2.124 50 0 HEAALO COCC(=O)N1CCc2[nH]cnc2C12CC[NH+](Cc1csc(C(C)=O)c1)CC2 ZINC000095512850 559084493 /nfs/dbraw/zinc/08/44/93/559084493.db2.gz CTKGULPZPAYZGY-UHFFFAOYSA-N 1 2 402.520 2.196 50 0 HEAALO COCC(=O)N1CCc2nc[nH]c2C12CC[NH+](Cc1csc(C(C)=O)c1)CC2 ZINC000095512850 559084495 /nfs/dbraw/zinc/08/44/95/559084495.db2.gz CTKGULPZPAYZGY-UHFFFAOYSA-N 1 2 402.520 2.196 50 0 HEAALO CCc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000095532323 559087258 /nfs/dbraw/zinc/08/72/58/559087258.db2.gz GRLNGZDFWKCKJU-FQEVSTJZSA-N 1 2 421.497 2.427 50 0 HEAALO CCc1nc(N)sc1C(=O)N1CCC(c2nnc(C[NH+]3CCCC3)n2C)CC1 ZINC000096164862 559100945 /nfs/dbraw/zinc/10/09/45/559100945.db2.gz RQOSVVDLFVRUHM-UHFFFAOYSA-N 1 2 403.556 2.032 50 0 HEAALO C[N@@H+]1CCc2nc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)sc2C1 ZINC000023609225 559178173 /nfs/dbraw/zinc/17/81/73/559178173.db2.gz GMSJAYLHNRIZFW-UHFFFAOYSA-N 1 2 411.487 2.019 50 0 HEAALO C[N@H+]1CCc2nc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)sc2C1 ZINC000023609225 559178174 /nfs/dbraw/zinc/17/81/74/559178174.db2.gz GMSJAYLHNRIZFW-UHFFFAOYSA-N 1 2 411.487 2.019 50 0 HEAALO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 ZINC000004930109 559208997 /nfs/dbraw/zinc/20/89/97/559208997.db2.gz LYFGVOCNTDEBCV-AWEZNQCLSA-N 1 2 415.925 2.367 50 0 HEAALO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 ZINC000004930109 559208999 /nfs/dbraw/zinc/20/89/99/559208999.db2.gz LYFGVOCNTDEBCV-AWEZNQCLSA-N 1 2 415.925 2.367 50 0 HEAALO COc1ccc([C@H](NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2[nH+]ccn2C)cc1 ZINC000248082786 559261878 /nfs/dbraw/zinc/26/18/78/559261878.db2.gz ASMYZWATWWHJMQ-GGPKGHCWSA-N 1 2 424.501 2.200 50 0 HEAALO COc1ccc(Cl)cc1NC(=O)CNC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000061717897 559292714 /nfs/dbraw/zinc/29/27/14/559292714.db2.gz JMGVQDQCYMXWMZ-UHFFFAOYSA-N 1 2 403.870 2.214 50 0 HEAALO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@H]2CCCO2)c1 ZINC000104725648 560853121 /nfs/dbraw/zinc/85/31/21/560853121.db2.gz PYZHFJIARPFHKA-FGZHOGPDSA-N 1 2 423.513 2.435 50 0 HEAALO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@H]2CCCO2)c1 ZINC000104725648 560853123 /nfs/dbraw/zinc/85/31/23/560853123.db2.gz PYZHFJIARPFHKA-FGZHOGPDSA-N 1 2 423.513 2.435 50 0 HEAALO C[C@H](OC(=O)Cc1n[nH]c2ccccc21)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000048299536 568437127 /nfs/dbraw/zinc/43/71/27/568437127.db2.gz YGPJTPCNXQGYBV-KRWDZBQOSA-N 1 2 406.486 2.382 50 0 HEAALO C[C@H](OC(=O)Cc1[nH]nc2ccccc21)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000048299536 568437128 /nfs/dbraw/zinc/43/71/28/568437128.db2.gz YGPJTPCNXQGYBV-KRWDZBQOSA-N 1 2 406.486 2.382 50 0 HEAALO O=S(=O)(Nc1ncc(C[NH+]2CCC(c3ncon3)CC2)cn1)c1ccccc1 ZINC000216060834 568463151 /nfs/dbraw/zinc/46/31/51/568463151.db2.gz AXAPJHVLGHIKSN-UHFFFAOYSA-N 1 2 400.464 2.040 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCC(c2ccccc2)=N1 ZINC000022774039 568499504 /nfs/dbraw/zinc/49/95/04/568499504.db2.gz NDTHCQYGFJBRKP-UHFFFAOYSA-N 1 2 406.486 2.170 50 0 HEAALO C[N@@H+]1CCO[C@H]([C@@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000222051322 568513927 /nfs/dbraw/zinc/51/39/27/568513927.db2.gz YDYXDBOLJJIPGP-UGKGYDQZSA-N 1 2 415.921 2.187 50 0 HEAALO C[N@H+]1CCO[C@H]([C@@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000222051322 568513928 /nfs/dbraw/zinc/51/39/28/568513928.db2.gz YDYXDBOLJJIPGP-UGKGYDQZSA-N 1 2 415.921 2.187 50 0 HEAALO COc1ccc(-n2c(=O)c3ccc(C(=O)N4CC[NH+](C)CC4)cc3[nH]c2=S)cc1 ZINC000020102444 568587886 /nfs/dbraw/zinc/58/78/86/568587886.db2.gz BKRAJZHSPQTWPL-UHFFFAOYSA-N 1 2 410.499 2.071 50 0 HEAALO O=C1NC2(CCCCCC2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095350634 568601123 /nfs/dbraw/zinc/60/11/23/568601123.db2.gz VIXJATARSMMBMC-UHFFFAOYSA-N 1 2 414.506 2.135 50 0 HEAALO Cc1nn2c(nc(C)c(CC(=O)NCC[NH+]3CCOCC3)c2C)c1-c1ccccc1 ZINC000020437085 568607212 /nfs/dbraw/zinc/60/72/12/568607212.db2.gz UBMHAUHGWFANMD-UHFFFAOYSA-N 1 2 407.518 2.312 50 0 HEAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](CCc4ccncc4)CC3)[nH]n2)cc1OC ZINC000095477985 568631570 /nfs/dbraw/zinc/63/15/70/568631570.db2.gz RRBJJJDHJGMKKD-UHFFFAOYSA-N 1 2 421.501 2.489 50 0 HEAALO O=C(Nc1ccc(F)cc1)N1CC[NH+]([C@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000095998830 568680294 /nfs/dbraw/zinc/68/02/94/568680294.db2.gz CIWXJCCLYQAPGO-IBGZPJMESA-N 1 2 404.486 2.145 50 0 HEAALO C[C@H](C(=O)N[C@@H](C)c1ccccc1)[NH+]1CCN(CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000229702714 568714959 /nfs/dbraw/zinc/71/49/59/568714959.db2.gz VUTFVLIBGWZMHZ-JSXRDJHFSA-N 1 2 414.594 2.374 50 0 HEAALO O=C(NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl ZINC000012422798 568721372 /nfs/dbraw/zinc/72/13/72/568721372.db2.gz WKILXNVXABBKMJ-UHFFFAOYSA-N 1 2 421.950 2.217 50 0 HEAALO O=S1(=O)CC[C@H]([NH+]2CCN(c3ncnc4sc5c(c43)CCCCC5)CC2)C1 ZINC000057270841 568825407 /nfs/dbraw/zinc/82/54/07/568825407.db2.gz BSVJOFRAXZWVHX-AWEZNQCLSA-N 1 2 406.577 2.269 50 0 HEAALO COc1cc(OC)cc([C@H](NS(=O)(=O)N2CCC(C)CC2)c2[nH+]ccn2C)c1 ZINC000012535822 568845721 /nfs/dbraw/zinc/84/57/21/568845721.db2.gz JGOXPFGSKMKRPG-SFHVURJKSA-N 1 2 408.524 2.093 50 0 HEAALO C[C@H](NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012540618 568848530 /nfs/dbraw/zinc/84/85/30/568848530.db2.gz ADILKEMRBORCSD-AWEZNQCLSA-N 1 2 404.517 2.432 50 0 HEAALO C[C@H](NC(=O)c1ccc(CCNS(C)(=O)=O)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012548331 568851478 /nfs/dbraw/zinc/85/14/78/568851478.db2.gz LOSXRXFPNNEBDT-INIZCTEOSA-N 1 2 412.515 2.455 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3[nH+]c4ccccc4n3C)CC2)cc1 ZINC000001370907 568918765 /nfs/dbraw/zinc/91/87/65/568918765.db2.gz IHNSVWXSMUJYDN-UHFFFAOYSA-N 1 2 413.503 2.043 50 0 HEAALO COc1ccc2c(c1)C[C@@H](C(=O)NCC[NH+]1CCN(c3ccccc3F)CC1)CO2 ZINC000059560461 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COc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2sccc2C(N)=O)c(OC)c1OC ZINC000008983145 571205107 /nfs/dbraw/zinc/20/51/07/571205107.db2.gz CLUPIQRXDLOEHR-LLVKDONJSA-N 1 2 407.492 2.332 50 0 HEAALO COc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2sccc2C(N)=O)c(OC)c1OC ZINC000008983145 571205109 /nfs/dbraw/zinc/20/51/09/571205109.db2.gz CLUPIQRXDLOEHR-LLVKDONJSA-N 1 2 407.492 2.332 50 0 HEAALO O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCC(c2ccccc2)CC1 ZINC000071282569 571290843 /nfs/dbraw/zinc/29/08/43/571290843.db2.gz DUPKYSZEYJQKOV-UHFFFAOYSA-N 1 2 407.518 2.319 50 0 HEAALO Cn1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc2c1c1ccccc1n(C)c2=O ZINC000004938716 132296661 /nfs/dbraw/zinc/29/66/61/132296661.db2.gz ZPGFJQLQOJIRMB-UHFFFAOYSA-N 1 2 401.470 2.388 50 0 aggregator HEAALO COc1ccc(-c2nc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)n[nH]2)cc1 ZINC000007020842 132322186 /nfs/dbraw/zinc/32/21/86/132322186.db2.gz RTRGKNRQWMXINI-UHFFFAOYSA-N 1 2 410.503 2.316 50 0 HEAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1)NC1CCN(c2ccccc2)CC1 ZINC000011844392 132351362 /nfs/dbraw/zinc/35/13/62/132351362.db2.gz CSZKBMKZTCEVOF-QFIPXVFZSA-N 1 2 406.530 2.162 50 0 HEAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)NC1CCN(c2ccccc2)CC1 ZINC000011844392 132351363 /nfs/dbraw/zinc/35/13/63/132351363.db2.gz CSZKBMKZTCEVOF-QFIPXVFZSA-N 1 2 406.530 2.162 50 0 HEAALO CCOC(=O)N1CC[NH+]([C@@H]2CCCN(C(=O)CSc3nc(C)cs3)C2)CC1 ZINC000020601589 520959747 /nfs/dbraw/zinc/95/97/47/520959747.db2.gz ISCKXNBACXKPQB-OAHLLOKOSA-N 1 2 412.581 2.309 50 0 HEAALO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000032432511 523882483 /nfs/dbraw/zinc/88/24/83/523882483.db2.gz AEFNXVCSJVELRL-KRWDZBQOSA-N 1 2 406.486 2.066 50 0 HEAALO COc1ccc([C@@H](NC(=O)[C@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)cc1 ZINC000032777819 525197798 /nfs/dbraw/zinc/19/77/98/525197798.db2.gz JMCFZAFAILXYKC-FXAWDEMLSA-N 1 2 406.490 2.341 50 0 HEAALO CCc1nn(CC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc3sccc3n21 ZINC000009848568 535837748 /nfs/dbraw/zinc/83/77/48/535837748.db2.gz FJZSAQWHZVUKMA-UHFFFAOYSA-N 1 2 422.514 2.017 50 0 HEAALO Cn1c2nc(C[N@H+](C)Cc3ccccc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000000622564 557020083 /nfs/dbraw/zinc/02/00/83/557020083.db2.gz SWLNPFSZEOGCNI-UHFFFAOYSA-N 1 2 417.513 2.308 50 0 HEAALO Cn1c2nc(C[N@@H+](C)Cc3ccccc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000000622564 557020089 /nfs/dbraw/zinc/02/00/89/557020089.db2.gz SWLNPFSZEOGCNI-UHFFFAOYSA-N 1 2 417.513 2.308 50 0 HEAALO CC[C@H](C)NC(=O)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684346 557387379 /nfs/dbraw/zinc/38/73/79/557387379.db2.gz NZCXJRZSMTYFFH-HNNXBMFYSA-N 1 2 400.479 2.249 50 0 HEAALO CC(C)(C)c1ccc(NC(=O)N2CCC[N@H+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000004325044 557541929 /nfs/dbraw/zinc/54/19/29/557541929.db2.gz KELHDDYFBSVERH-UHFFFAOYSA-N 1 2 402.539 2.383 50 0 HEAALO CC(C)(C)c1ccc(NC(=O)N2CCC[N@@H+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000004325044 557541930 /nfs/dbraw/zinc/54/19/30/557541930.db2.gz KELHDDYFBSVERH-UHFFFAOYSA-N 1 2 402.539 2.383 50 0 HEAALO 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ZINC000101374027 560793524 /nfs/dbraw/zinc/79/35/24/560793524.db2.gz NCJXNRDIQRHUIC-LJQANCHMSA-N 1 2 402.516 2.468 50 0 HEAALO COc1ccc(-c2nn3c(nc(C[NH+]4CCN(c5ccccc5)CC4)cc3=O)[nH]2)cc1 ZINC000101747597 560800175 /nfs/dbraw/zinc/80/01/75/560800175.db2.gz LKCUPNQGXWBWFA-UHFFFAOYSA-N 1 2 416.485 2.415 50 0 HEAALO C[C@H](C(=O)Nc1ccccc1F)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000104736631 560853524 /nfs/dbraw/zinc/85/35/24/560853524.db2.gz YLKROSPFZBZSLF-KZNAEPCWSA-N 1 2 404.530 2.275 50 0 HEAALO Cc1cc(C)n(-c2cc[nH+]c(N3CCC(C(=O)NCCc4ccccn4)CC3)n2)n1 ZINC000049411617 568450155 /nfs/dbraw/zinc/45/01/55/568450155.db2.gz CKMQBEYJMMNURS-UHFFFAOYSA-N 1 2 405.506 2.249 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cccc(Nc2nc3ccccc3n3cnnc23)c1 ZINC000020177985 568592798 /nfs/dbraw/zinc/59/27/98/568592798.db2.gz MVXXZYPQTBQXED-UHFFFAOYSA-N 1 2 417.473 2.083 50 0 HEAALO CN1CC[NH+](C[C@@H]2CN(c3nc(-c4cccnc4)nc4ccccc43)CCO2)CC1 ZINC000095393099 568604221 /nfs/dbraw/zinc/60/42/21/568604221.db2.gz YAONAPFSWDTXNY-LJQANCHMSA-N 1 2 404.518 2.144 50 0 HEAALO O=c1[nH]c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccccc1 ZINC000020611545 568637205 /nfs/dbraw/zinc/63/72/05/568637205.db2.gz IGHWPCUWJLETAV-HXUWFJFHSA-N 1 2 402.454 2.201 50 0 biogenic HEAALO O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000020611545 568637206 /nfs/dbraw/zinc/63/72/06/568637206.db2.gz IGHWPCUWJLETAV-HXUWFJFHSA-N 1 2 402.454 2.201 50 0 biogenic HEAALO CSCC[C@H]([NH2+]CC(=O)NC(=O)NC1CCCCC1)c1nnc2ccccn21 ZINC000095941212 568661986 /nfs/dbraw/zinc/66/19/86/568661986.db2.gz KNEPYHYQVLSHEO-HNNXBMFYSA-N 1 2 404.540 2.272 50 0 HEAALO C[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)[NH+]1CCN(CC(=O)NCc2ccccc2)CC1 ZINC000095947121 568664784 /nfs/dbraw/zinc/66/47/84/568664784.db2.gz JKWJMCPPETZFJA-SLFFLAALSA-N 1 2 400.567 2.098 50 0 HEAALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000227066710 568699249 /nfs/dbraw/zinc/69/92/49/568699249.db2.gz AAKGTZXZVGGWGH-ZXNZYJFHSA-N 1 2 418.449 2.293 50 0 HEAALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000227066710 568699250 /nfs/dbraw/zinc/69/92/50/568699250.db2.gz AAKGTZXZVGGWGH-ZXNZYJFHSA-N 1 2 418.449 2.293 50 0 HEAALO C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000229722976 568715135 /nfs/dbraw/zinc/71/51/35/568715135.db2.gz RFZGAVDCFVHSAJ-KURKYZTESA-N 1 2 404.530 2.275 50 0 HEAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(=O)[nH]1)C[N@@H+](C)CC2 ZINC000096592247 568763102 /nfs/dbraw/zinc/76/31/02/568763102.db2.gz DRNHCMHPVUEWKQ-UHFFFAOYSA-N 1 2 422.532 2.035 50 0 HEAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(=O)[nH]1)C[N@H+](C)CC2 ZINC000096592247 568763103 /nfs/dbraw/zinc/76/31/03/568763103.db2.gz DRNHCMHPVUEWKQ-UHFFFAOYSA-N 1 2 422.532 2.035 50 0 HEAALO CCN(C(=O)C[N@H+](C)CCCOc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000052450803 568766661 /nfs/dbraw/zinc/76/66/61/568766661.db2.gz STJOEPLKDKVJJE-INIZCTEOSA-N 1 2 402.944 2.076 50 0 HEAALO CCN(C(=O)C[N@@H+](C)CCCOc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000052450803 568766663 /nfs/dbraw/zinc/76/66/63/568766663.db2.gz STJOEPLKDKVJJE-INIZCTEOSA-N 1 2 402.944 2.076 50 0 HEAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C)CC2)cc1OC ZINC000022458852 568768119 /nfs/dbraw/zinc/76/81/19/568768119.db2.gz LOLUNQRCYQWQHN-MRXNPFEDSA-N 1 2 403.508 2.159 50 0 HEAALO COC(=O)c1ccc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2OC)cc1 ZINC000012551747 568853465 /nfs/dbraw/zinc/85/34/65/568853465.db2.gz RTWKFSBHOLVWAT-SFHVURJKSA-N 1 2 415.471 2.283 50 0 HEAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057607636 568855206 /nfs/dbraw/zinc/85/52/06/568855206.db2.gz INHYOMRUPFBESU-SFHVURJKSA-N 1 2 410.518 2.274 50 0 HEAALO COc1ccc(CC(=O)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c(OC)c1OC ZINC000012579519 568863628 /nfs/dbraw/zinc/86/36/28/568863628.db2.gz ATCXNOMLDVWLKW-UHFFFAOYSA-N 1 2 424.501 2.247 50 0 HEAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000004061641 568881427 /nfs/dbraw/zinc/88/14/27/568881427.db2.gz DYBOMRGHBDPBGX-NMLBUPMWSA-N 1 2 404.422 2.185 50 0 biogenic HEAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000004061641 568881428 /nfs/dbraw/zinc/88/14/28/568881428.db2.gz DYBOMRGHBDPBGX-NMLBUPMWSA-N 1 2 404.422 2.185 50 0 biogenic HEAALO COCCn1ccc2c1cccc2OCC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000263587242 568882612 /nfs/dbraw/zinc/88/26/12/568882612.db2.gz DUXFIKBUVSUEIT-UHFFFAOYSA-N 1 2 408.502 2.406 50 0 HEAALO COc1ccc(NC(=O)C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2OC)c(OC)c1 ZINC000058130178 568889308 /nfs/dbraw/zinc/88/93/08/568889308.db2.gz FDNHCMNBUZCRIJ-IBGZPJMESA-N 1 2 424.457 2.290 50 0 HEAALO O=C(c1nnn2c1CO[C@@H](c1ccc(F)cc1)C2)N1CCN(c2cccc[nH+]2)CC1 ZINC000263616235 568910760 /nfs/dbraw/zinc/91/07/60/568910760.db2.gz HSCLTXUNMSGYBP-GOSISDBHSA-N 1 2 408.437 2.046 50 0 HEAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccncc1 ZINC000263616139 568911189 /nfs/dbraw/zinc/91/11/89/568911189.db2.gz HIBDXEUMAMPHPV-QFIPXVFZSA-N 1 2 418.501 2.339 50 0 HEAALO CCCc1ncc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)cn1 ZINC000012713881 568917854 /nfs/dbraw/zinc/91/78/54/568917854.db2.gz NGOQWCXOHQLTBQ-LJQANCHMSA-N 1 2 406.494 2.398 50 0 HEAALO CCCc1ncc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)cn1 ZINC000012713881 568917855 /nfs/dbraw/zinc/91/78/55/568917855.db2.gz NGOQWCXOHQLTBQ-LJQANCHMSA-N 1 2 406.494 2.398 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000004040529 568935781 /nfs/dbraw/zinc/93/57/81/568935781.db2.gz XNEHZTCYCXYRSX-HXUWFJFHSA-N 1 2 402.454 2.297 50 0 HEAALO COc1ccc(C(=O)NCCCn2cc[nH+]c2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000008012655 568968313 /nfs/dbraw/zinc/96/83/13/568968313.db2.gz XKEIKFVHIMTEJG-MRXNPFEDSA-N 1 2 420.535 2.275 50 0 HEAALO C[C@@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000008187835 568980679 /nfs/dbraw/zinc/98/06/79/568980679.db2.gz YYRYPVGIOARGAD-AWEZNQCLSA-N 1 2 406.552 2.289 50 0 HEAALO CCOc1ccc(C(=O)NCC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000012857526 569011235 /nfs/dbraw/zinc/01/12/35/569011235.db2.gz RTLPAIWIOLCADJ-GOSISDBHSA-N 1 2 417.531 2.066 50 0 HEAALO O=S(=O)(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(Br)cc1 ZINC000012947171 569029196 /nfs/dbraw/zinc/02/91/96/569029196.db2.gz FCHHQCBRXJBNMB-UHFFFAOYSA-N 1 2 412.309 2.159 50 0 HEAALO Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccccc3Cl)[nH+]cn2)n1 ZINC000035597316 569045681 /nfs/dbraw/zinc/04/56/81/569045681.db2.gz BAZXFEYLFVXHMF-UHFFFAOYSA-N 1 2 406.899 2.323 50 0 HEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cc(=O)[nH]c4ccccc43)CC2)cc1 ZINC000013014404 569050815 /nfs/dbraw/zinc/05/08/15/569050815.db2.gz AJMRXOPSPGDIHZ-UHFFFAOYSA-N 1 2 407.470 2.374 50 0 HEAALO Cn1c(CC[NH+]2CCOCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000035851569 569063028 /nfs/dbraw/zinc/06/30/28/569063028.db2.gz XZLNZVGBWGIBCR-UHFFFAOYSA-N 1 2 400.504 2.249 50 0 HEAALO O=C(c1nc(-c2ccnc(N3CCCCC3)c2)no1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065245907 569205445 /nfs/dbraw/zinc/20/54/45/569205445.db2.gz ZQBFUPYRSLASEZ-UHFFFAOYSA-N 1 2 419.489 2.479 50 0 HEAALO CC[C@@]1([NH+]2CCN(C(=O)c3cc(F)ccc3Cl)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292162 569219731 /nfs/dbraw/zinc/21/97/31/569219731.db2.gz XLGOMOBMHIKRKE-GOSISDBHSA-N 1 2 417.934 2.051 50 0 HEAALO O=S(=O)(NCCC[N@@H+]1CCO[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 ZINC000036700260 569222636 /nfs/dbraw/zinc/22/26/36/569222636.db2.gz XDNXAHBXWBTJHO-OAQYLSRUSA-N 1 2 418.515 2.200 50 0 HEAALO O=S(=O)(NCCC[N@H+]1CCO[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 ZINC000036700260 569222637 /nfs/dbraw/zinc/22/26/37/569222637.db2.gz XDNXAHBXWBTJHO-OAQYLSRUSA-N 1 2 418.515 2.200 50 0 HEAALO COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2cn3c([nH+]2)CCCC3)C(C)C)c1 ZINC000065589573 569236590 /nfs/dbraw/zinc/23/65/90/569236590.db2.gz XSKSECRRAIPXEI-FQEVSTJZSA-N 1 2 414.506 2.307 50 0 HEAALO O=C(NCc1cccc(OCC[NH+]2CCOCC2)c1)c1ccc(-c2nc[nH]n2)cc1 ZINC000170598172 569242431 /nfs/dbraw/zinc/24/24/31/569242431.db2.gz UAOWYQOTQNCDMD-UHFFFAOYSA-N 1 2 407.474 2.113 50 0 HEAALO O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013725831 569257565 /nfs/dbraw/zinc/25/75/65/569257565.db2.gz NTYCGALRELPSCP-UHFFFAOYSA-N 1 2 408.568 2.010 50 0 HEAALO C[C@H](c1ccccc1Cl)[NH+]1CCN(C(=O)CCC[C@@]2(C)NC(=O)NC2=O)CC1 ZINC000089905796 569268302 /nfs/dbraw/zinc/26/83/02/569268302.db2.gz POMLLBLHRGUPEP-JLTOFOAXSA-N 1 2 406.914 2.314 50 0 HEAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccoc1)[NH+]1CCSCC1 ZINC000253394527 569365180 /nfs/dbraw/zinc/36/51/80/569365180.db2.gz BFZBMPLETKWQOA-QGZVFWFLSA-N 1 2 407.923 2.456 50 0 HEAALO CC[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1Cl ZINC000253405866 569365967 /nfs/dbraw/zinc/36/59/67/569365967.db2.gz SEDHWIKWHDULJV-UHFFFAOYSA-N 1 2 409.939 2.168 50 0 HEAALO CC[N@@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1Cl ZINC000253405866 569365969 /nfs/dbraw/zinc/36/59/69/569365969.db2.gz SEDHWIKWHDULJV-UHFFFAOYSA-N 1 2 409.939 2.168 50 0 HEAALO Cc1ccc(-n2ncc3c2nc[nH+]c3NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000008583001 571082721 /nfs/dbraw/zinc/08/27/21/571082721.db2.gz JBVPYUHFRBBGIK-UHFFFAOYSA-N 1 2 408.487 2.426 50 0 HEAALO CCCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000008725055 571108061 /nfs/dbraw/zinc/10/80/61/571108061.db2.gz BOKBSXQVOLVLGP-UHFFFAOYSA-N 1 2 400.870 2.204 50 0 HEAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 ZINC000040092459 571161517 /nfs/dbraw/zinc/16/15/17/571161517.db2.gz NQMHAIWZWGQDEI-AWEZNQCLSA-N 1 2 404.517 2.242 50 0 HEAALO CC(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(OCc3cccnc3)cc2)CC1 ZINC000040120317 571176341 /nfs/dbraw/zinc/17/63/41/571176341.db2.gz MZWJRLJDOQDJFN-UHFFFAOYSA-N 1 2 410.518 2.333 50 0 HEAALO CC(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(OCc3cccnc3)cc2)CC1 ZINC000040120317 571176344 /nfs/dbraw/zinc/17/63/44/571176344.db2.gz MZWJRLJDOQDJFN-UHFFFAOYSA-N 1 2 410.518 2.333 50 0 HEAALO Cn1ccnc1COc1ccc(C(=O)NCc2ccc[nH+]c2N2CCOCC2)cc1 ZINC000040153800 571201294 /nfs/dbraw/zinc/20/12/94/571201294.db2.gz RTNKNKRNWSROMV-UHFFFAOYSA-N 1 2 407.474 2.161 50 0 HEAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000040154174 571201471 /nfs/dbraw/zinc/20/14/71/571201471.db2.gz DZKODCNDIRXWTJ-AWEZNQCLSA-N 1 2 404.517 2.493 50 0 HEAALO COc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2sccc2C(N)=O)c(OC)c1OC ZINC000008983140 571205279 /nfs/dbraw/zinc/20/52/79/571205279.db2.gz CLUPIQRXDLOEHR-NSHDSACASA-N 1 2 407.492 2.332 50 0 HEAALO COc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2sccc2C(N)=O)c(OC)c1OC ZINC000008983140 571205281 /nfs/dbraw/zinc/20/52/81/571205281.db2.gz CLUPIQRXDLOEHR-NSHDSACASA-N 1 2 407.492 2.332 50 0 HEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(OC)cc2)C(=O)N3)cc1 ZINC000009526779 571265936 /nfs/dbraw/zinc/26/59/36/571265936.db2.gz QFUXZVSYRGHKLI-UHFFFAOYSA-N 1 2 422.485 2.054 50 0 HEAALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)Nc1nc2ccccc2s1 ZINC000071287405 571306542 /nfs/dbraw/zinc/30/65/42/571306542.db2.gz NPZCJAGCLAEDDE-UHFFFAOYSA-N 1 2 417.512 2.816 50 0 HEAALO COCc1[nH+]cc(C)n1CC1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000575549733 1076344982 /nfs/dbraw/zinc/34/49/82/1076344982.db2.gz MQNDOBHGJIYPNH-UHFFFAOYSA-N 1 2 423.535 2.456 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(Cc4ccccc4)CC3)nc2)CC1 ZINC000005825295 132308193 /nfs/dbraw/zinc/30/81/93/132308193.db2.gz DFFOLEJBNQBSLZ-UHFFFAOYSA-N 1 2 414.575 2.477 50 0 HEAALO Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)o2)cs1 ZINC000007022034 132322193 /nfs/dbraw/zinc/32/21/93/132322193.db2.gz LNAYBXPXDAADPU-UHFFFAOYSA-N 1 2 416.532 2.261 50 0 HEAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000008848714 132333805 /nfs/dbraw/zinc/33/38/05/132333805.db2.gz FNPYBPSHLBNZKJ-IBGZPJMESA-N 1 2 408.502 2.339 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccs1 ZINC000020559019 520510835 /nfs/dbraw/zinc/51/08/35/520510835.db2.gz MHHCWKRJCZNUHM-QGZVFWFLSA-N 1 2 421.519 2.194 50 0 HEAALO C[C@@H](NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCO2 ZINC000022806484 525107381 /nfs/dbraw/zinc/10/73/81/525107381.db2.gz NBUCWXJYVCVPGK-QGZVFWFLSA-N 1 2 423.513 2.345 50 0 HEAALO COc1ccc([C@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)cc1 ZINC000032777818 525370060 /nfs/dbraw/zinc/37/00/60/525370060.db2.gz JMCFZAFAILXYKC-XLIONFOSSA-N 1 2 406.490 2.341 50 0 HEAALO C[C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)n1nnc2ccccc2c1=O ZINC000044450502 525980626 /nfs/dbraw/zinc/98/06/26/525980626.db2.gz SANAOLVRHUEQNY-RUJXFNLJSA-N 1 2 403.486 2.210 50 0 HEAALO O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000072303424 527462612 /nfs/dbraw/zinc/46/26/12/527462612.db2.gz LPOSHOOILPGRAI-SJLPKXTDSA-N 1 2 420.510 2.233 50 0 HEAALO O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000072303424 527462621 /nfs/dbraw/zinc/46/26/21/527462621.db2.gz LPOSHOOILPGRAI-SJLPKXTDSA-N 1 2 420.510 2.233 50 0 HEAALO Cc1cccc(OC[C@@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=N)c1 ZINC000000809654 557087162 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JRMYEJVPLUPUBT-UHFFFAOYSA-N 1 2 421.461 2.096 50 0 HEAALO O=C1C[N@H+](C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CCN1C1CCCCC1 ZINC000067588321 558987349 /nfs/dbraw/zinc/98/73/49/558987349.db2.gz GEPLWEKRAFJUPY-XMMPIXPASA-N 1 2 413.562 2.060 50 0 HEAALO O=C1C[N@@H+](C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CCN1C1CCCCC1 ZINC000067588321 558987351 /nfs/dbraw/zinc/98/73/51/558987351.db2.gz GEPLWEKRAFJUPY-XMMPIXPASA-N 1 2 413.562 2.060 50 0 HEAALO O=C(c1ccc(Br)cc1)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067612345 558988927 /nfs/dbraw/zinc/98/89/27/558988927.db2.gz ZXIQNBVJDXDBFI-UHFFFAOYSA-N 1 2 413.279 2.387 50 0 HEAALO CCC(CC)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N(C)Cc2[nH+]ccn2CC)[C@@H]3C1=O ZINC000077486752 559006969 /nfs/dbraw/zinc/00/69/69/559006969.db2.gz HUGFEEXUDUMCDD-UYZIEWPDSA-N 1 2 400.523 2.080 50 0 HEAALO Cc1[nH+]cn(-c2cc(NCCNS(=O)(=O)c3ccccc3Cl)ncn2)c1C ZINC000082230620 559042860 /nfs/dbraw/zinc/04/28/60/559042860.db2.gz XTJLCNJCLXRQNG-UHFFFAOYSA-N 1 2 406.899 2.323 50 0 HEAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccc(C)c(F)c1)CC2 ZINC000095524292 559085880 /nfs/dbraw/zinc/08/58/80/559085880.db2.gz MXLDJWYMJPQAPZ-UHFFFAOYSA-N 1 2 400.454 2.020 50 0 HEAALO COc1ccc(C=CC(=O)NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc1OC ZINC000100309875 559134047 /nfs/dbraw/zinc/13/40/47/559134047.db2.gz LICXTCHGINAAJW-VQHVLOKHSA-N 1 2 412.515 2.335 50 0 HEAALO Cc1ccc([C@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCN(CCO)CC2)cc1 ZINC000101015125 559142696 /nfs/dbraw/zinc/14/26/96/559142696.db2.gz MOSUQTQWNMTFOY-ISKFKSNPSA-N 1 2 407.514 2.371 50 0 HEAALO Cc1ccc([C@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CC[NH+](CCO)CC2)cc1 ZINC000101015125 559142698 /nfs/dbraw/zinc/14/26/98/559142698.db2.gz MOSUQTQWNMTFOY-ISKFKSNPSA-N 1 2 407.514 2.371 50 0 HEAALO CC[C@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1 ZINC000004930320 559209151 /nfs/dbraw/zinc/20/91/51/559209151.db2.gz MXOVHPDYIXIZIR-KRWDZBQOSA-N 1 2 423.517 2.081 50 0 HEAALO CC[C@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1 ZINC000004930320 559209152 /nfs/dbraw/zinc/20/91/52/559209152.db2.gz MXOVHPDYIXIZIR-KRWDZBQOSA-N 1 2 423.517 2.081 50 0 HEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1 ZINC000408525013 559215454 /nfs/dbraw/zinc/21/54/54/559215454.db2.gz HENZNVBOQRPQJK-LJQANCHMSA-N 1 2 417.531 2.016 50 0 HEAALO CCn1c2ccc(C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2[nH]c(=O)c1=O ZINC000005269309 560625643 /nfs/dbraw/zinc/62/56/43/560625643.db2.gz FLUCKTUPCBLOAV-AWEZNQCLSA-N 1 2 403.442 2.386 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@@H]2C[C@@H](O)[C@@H]1OC ZINC000169313895 560762958 /nfs/dbraw/zinc/76/29/58/560762958.db2.gz MDJQWFFIUHUJSB-SNEOBZDSSA-N 1 2 414.502 2.281 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@@H](O)[C@@H]1OC ZINC000169313895 560762959 /nfs/dbraw/zinc/76/29/59/560762959.db2.gz MDJQWFFIUHUJSB-SNEOBZDSSA-N 1 2 414.502 2.281 50 0 HEAALO COc1ccc(CCNc2c(=O)c(=O)c2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000101703779 560798465 /nfs/dbraw/zinc/79/84/65/560798465.db2.gz CHLFZDKRBVRAFD-UHFFFAOYSA-N 1 2 405.498 2.268 50 0 HEAALO COc1ccc(C=CC(=O)NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc1OC ZINC000102449926 560811688 /nfs/dbraw/zinc/81/16/88/560811688.db2.gz LICXTCHGINAAJW-CLFYSBASSA-N 1 2 412.515 2.335 50 0 HEAALO O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1nc2c(s1)CCCCC2 ZINC000049549520 568451844 /nfs/dbraw/zinc/45/18/44/568451844.db2.gz KRYJZPYSFHSUJQ-UHFFFAOYSA-N 1 2 414.535 2.277 50 0 HEAALO O=C(N[C@@H](c1ncon1)c1ccc(F)c(F)c1)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000222053815 568513949 /nfs/dbraw/zinc/51/39/49/568513949.db2.gz HKJAPJKNXVFFGQ-RTBURBONSA-N 1 2 414.412 2.454 50 0 HEAALO O=C(N[C@@H](c1ncon1)c1ccc(F)c(F)c1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000222053815 568513950 /nfs/dbraw/zinc/51/39/50/568513950.db2.gz HKJAPJKNXVFFGQ-RTBURBONSA-N 1 2 414.412 2.454 50 0 HEAALO CCCCOc1ccc(-c2nnc(C[N@@H+]3CCC[C@@H](CS(N)(=O)=O)C3)o2)cc1 ZINC000095397237 568604370 /nfs/dbraw/zinc/60/43/70/568604370.db2.gz QEJBXGSHEGVZLF-OAHLLOKOSA-N 1 2 408.524 2.416 50 0 HEAALO CCCCOc1ccc(-c2nnc(C[N@H+]3CCC[C@@H](CS(N)(=O)=O)C3)o2)cc1 ZINC000095397237 568604371 /nfs/dbraw/zinc/60/43/71/568604371.db2.gz QEJBXGSHEGVZLF-OAHLLOKOSA-N 1 2 408.524 2.416 50 0 HEAALO CCc1ccc(-n2c(O)c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020410452 568605153 /nfs/dbraw/zinc/60/51/53/568605153.db2.gz WRVFUZUNWYBQFO-HXUWFJFHSA-N 1 2 423.469 2.046 50 0 biogenic HEAALO C[C@H](c1cccc(F)c1)[NH+]1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000095406907 568606372 /nfs/dbraw/zinc/60/63/72/568606372.db2.gz LNANPOUEVBDTCZ-MRXNPFEDSA-N 1 2 416.497 2.286 50 0 HEAALO Cc1cc(NC(=O)CSCC(=O)NC2=[NH+]N(Cc3ccccc3)[C@H](C)C2)no1 ZINC000095464951 568622881 /nfs/dbraw/zinc/62/28/81/568622881.db2.gz CXOPIFREVLTERT-CYBMUJFWSA-N 1 2 401.492 2.379 50 0 HEAALO COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCSCC2)cc1 ZINC000095478406 568631681 /nfs/dbraw/zinc/63/16/81/568631681.db2.gz HGLDAYXDTHSEMS-UHFFFAOYSA-N 1 2 403.504 2.053 50 0 HEAALO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH+]c[nH]2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000095479312 568632543 /nfs/dbraw/zinc/63/25/43/568632543.db2.gz XGZDHMMIQOFUER-RTWAWAEBSA-N 1 2 418.453 2.408 50 0 HEAALO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]c[nH+]2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000095479312 568632547 /nfs/dbraw/zinc/63/25/47/568632547.db2.gz XGZDHMMIQOFUER-RTWAWAEBSA-N 1 2 418.453 2.408 50 0 HEAALO CN(C)C(=O)[C@@H](c1ccccc1)N1CC[NH+]([C@@H](C(=O)N(C)C)c2ccccc2)CC1 ZINC000095963765 568670574 /nfs/dbraw/zinc/67/05/74/568670574.db2.gz HHIPJPORNXPWDN-FGZHOGPDSA-N 1 2 408.546 2.263 50 0 HEAALO Cn1cc(N2CCC[C@@H](N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)C2=O)cn1 ZINC000095999646 568680621 /nfs/dbraw/zinc/68/06/21/568680621.db2.gz DROJAHWRDYJITQ-HXUWFJFHSA-N 1 2 403.477 2.054 50 0 HEAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)N[C@@H]4CCCCNC4=O)C3)no2)cc1 ZINC000021724746 568751355 /nfs/dbraw/zinc/75/13/55/568751355.db2.gz QUGIGWWTDAMBGO-QZTJIDSGSA-N 1 2 411.506 2.042 50 0 HEAALO Cc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)N[C@@H]4CCCCNC4=O)C3)no2)cc1 ZINC000021724746 568751358 /nfs/dbraw/zinc/75/13/58/568751358.db2.gz QUGIGWWTDAMBGO-QZTJIDSGSA-N 1 2 411.506 2.042 50 0 HEAALO CCN(CC)C(=O)C[NH+]1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000096992815 568766212 /nfs/dbraw/zinc/76/62/12/568766212.db2.gz PSHBWICWOQUWHI-UHFFFAOYSA-N 1 2 401.338 2.418 50 0 HEAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1)S2 ZINC000022458847 568768106 /nfs/dbraw/zinc/76/81/06/568768106.db2.gz TWPHBJIXOWXEHU-HNNXBMFYSA-N 1 2 407.927 2.158 50 0 HEAALO Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000055408386 568774343 /nfs/dbraw/zinc/77/43/43/568774343.db2.gz XULQMRJIENBDMW-ROUUACIJSA-N 1 2 413.948 2.378 50 0 HEAALO COc1ccc(C(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)c(OC)c1OC ZINC000056997258 568822367 /nfs/dbraw/zinc/82/23/67/568822367.db2.gz JTOIBYKEONMYEA-UHFFFAOYSA-N 1 2 417.481 2.404 50 0 HEAALO CC[N@H+](CC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)Cc1ccc(Cl)s1 ZINC000057383417 568831011 /nfs/dbraw/zinc/83/10/11/568831011.db2.gz RICLJPPTLRGKQX-UHFFFAOYSA-N 1 2 412.943 2.205 50 0 HEAALO CC[N@@H+](CC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)Cc1ccc(Cl)s1 ZINC000057383417 568831013 /nfs/dbraw/zinc/83/10/13/568831013.db2.gz RICLJPPTLRGKQX-UHFFFAOYSA-N 1 2 412.943 2.205 50 0 HEAALO Cn1cc[nH+]c1[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)c1ccc(Cl)cc1 ZINC000012547627 568851024 /nfs/dbraw/zinc/85/10/24/568851024.db2.gz ISTPVOHTWJINDL-INIZCTEOSA-N 1 2 404.879 2.240 50 0 HEAALO COc1cc2nc(C[NH+]3CCC(NC(=O)c4ccccc4)CC3)[nH]c(=O)c2cc1OC ZINC000057761328 568860153 /nfs/dbraw/zinc/86/01/53/568860153.db2.gz OTAZAIMPPADAMW-UHFFFAOYSA-N 1 2 422.485 2.335 50 0 HEAALO Cc1c[nH]c(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 ZINC000299786259 568875592 /nfs/dbraw/zinc/87/55/92/568875592.db2.gz KLJVWRPZHWBHKP-IBGZPJMESA-N 1 2 402.470 2.128 50 0 HEAALO Cc1[nH]c(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)[nH+]c1C ZINC000299796389 568876322 /nfs/dbraw/zinc/87/63/22/568876322.db2.gz NTIQWEPHGZMLAM-FQEVSTJZSA-N 1 2 416.497 2.436 50 0 HEAALO Cc1nc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)[nH]c1C ZINC000299796389 568876323 /nfs/dbraw/zinc/87/63/23/568876323.db2.gz NTIQWEPHGZMLAM-FQEVSTJZSA-N 1 2 416.497 2.436 50 0 HEAALO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1ccccc1S(=O)(=O)Cc1ccccc1 ZINC000670448976 568922039 /nfs/dbraw/zinc/92/20/39/568922039.db2.gz WHHIHBSRKMPWDA-LJQANCHMSA-N 1 2 416.543 2.237 50 0 HEAALO O=C(NCC[N@@H+]1CCCC[C@@H]1CO)c1ccccc1S(=O)(=O)Cc1ccccc1 ZINC000670448976 568922040 /nfs/dbraw/zinc/92/20/40/568922040.db2.gz WHHIHBSRKMPWDA-LJQANCHMSA-N 1 2 416.543 2.237 50 0 HEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3OC)cc2)CC1 ZINC000012770468 568951688 /nfs/dbraw/zinc/95/16/88/568951688.db2.gz QEQXDMFHULYGEL-UHFFFAOYSA-N 1 2 417.531 2.203 50 0 HEAALO O=c1cc(C[NH+]2CCN(c3ncccn3)CC2)nc2sc(C3CCCCC3)nn21 ZINC000015731917 568982293 /nfs/dbraw/zinc/98/22/93/568982293.db2.gz ZPHMMYHKAAOQDW-UHFFFAOYSA-N 1 2 411.535 2.311 50 0 HEAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccco2)cc1 ZINC000008342492 568993742 /nfs/dbraw/zinc/99/37/42/568993742.db2.gz BUFUVMGPHVUTCO-UHFFFAOYSA-N 1 2 416.503 2.182 50 0 HEAALO COc1cc(C[N@@H+]2CCN(Cc3cccc4nonc43)C[C@H]2CCO)cc(OC)c1 ZINC000104426012 569008763 /nfs/dbraw/zinc/00/87/63/569008763.db2.gz CZTIOXKXIIVSSF-GOSISDBHSA-N 1 2 412.490 2.309 50 0 HEAALO COc1cc(C[N@H+]2CCN(Cc3cccc4nonc43)C[C@H]2CCO)cc(OC)c1 ZINC000104426012 569008764 /nfs/dbraw/zinc/00/87/64/569008764.db2.gz CZTIOXKXIIVSSF-GOSISDBHSA-N 1 2 412.490 2.309 50 0 HEAALO C[N@H+](CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@H](CCO)c1ccccc1 ZINC000240900794 569054661 /nfs/dbraw/zinc/05/46/61/569054661.db2.gz IUALBJSYERBZKF-LEWJYISDSA-N 1 2 416.543 2.262 50 0 HEAALO C[N@@H+](CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@H](CCO)c1ccccc1 ZINC000240900794 569054662 /nfs/dbraw/zinc/05/46/62/569054662.db2.gz IUALBJSYERBZKF-LEWJYISDSA-N 1 2 416.543 2.262 50 0 HEAALO C[NH+]1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000089382753 569058809 /nfs/dbraw/zinc/05/88/09/569058809.db2.gz ALYAVETZLOBSKM-UHFFFAOYSA-N 1 2 401.467 2.322 50 0 HEAALO NS(=O)(=O)c1ccc(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000054254163 569061554 /nfs/dbraw/zinc/06/15/54/569061554.db2.gz ZUQIFHLBPBLRRM-QPJJXVBHSA-N 1 2 416.572 2.362 50 0 HEAALO O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036253931 569120079 /nfs/dbraw/zinc/12/00/79/569120079.db2.gz FCIQOWIJWPAYRR-NHCUHLMSSA-N 1 2 417.525 2.438 50 0 HEAALO C[NH+](C)[C@@H](CNC(=O)C1=C(c2ccccc2)S(=O)(=O)CCO1)c1ccc(F)cc1 ZINC000036359940 569151706 /nfs/dbraw/zinc/15/17/06/569151706.db2.gz OSDNMZAJOSHXFS-SFHVURJKSA-N 1 2 418.490 2.358 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)CC1 ZINC000036385082 569160002 /nfs/dbraw/zinc/16/00/02/569160002.db2.gz YTAGCHZQKQPFKP-NRFANRHFSA-N 1 2 413.543 2.430 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 ZINC000065178317 569191761 /nfs/dbraw/zinc/19/17/61/569191761.db2.gz MICHUYCCHVFSEU-UHFFFAOYSA-N 1 2 412.559 2.364 50 0 HEAALO COc1ccc(OC)c(S(=O)(=O)NCCC[N@@H+]2CCO[C@H](c3ccccc3)C2)c1 ZINC000036700205 569222606 /nfs/dbraw/zinc/22/26/06/569222606.db2.gz XDVUGGQNEMPYNI-FQEVSTJZSA-N 1 2 420.531 2.446 50 0 HEAALO COc1ccc(OC)c(S(=O)(=O)NCCC[N@H+]2CCO[C@H](c3ccccc3)C2)c1 ZINC000036700205 569222607 /nfs/dbraw/zinc/22/26/07/569222607.db2.gz XDVUGGQNEMPYNI-FQEVSTJZSA-N 1 2 420.531 2.446 50 0 HEAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cn1)[C@H]1CC(=O)N(C2CCCCCC2)C1 ZINC000089794222 569265226 /nfs/dbraw/zinc/26/52/26/569265226.db2.gz SRYAWBNLKGMUEM-SFHVURJKSA-N 1 2 400.523 2.424 50 0 HEAALO COc1cccc(N2CC[N@H+](CC(=O)NC(=O)NCc3cccs3)C[C@H]2C)c1 ZINC000089939391 569269316 /nfs/dbraw/zinc/26/93/16/569269316.db2.gz YTMOAZSOHBLVCN-OAHLLOKOSA-N 1 2 402.520 2.293 50 0 HEAALO COc1cccc(N2CC[N@@H+](CC(=O)NC(=O)NCc3cccs3)C[C@H]2C)c1 ZINC000089939391 569269318 /nfs/dbraw/zinc/26/93/18/569269318.db2.gz YTMOAZSOHBLVCN-OAHLLOKOSA-N 1 2 402.520 2.293 50 0 HEAALO O=C(c1ccoc1)N1CC[NH+]([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000252494614 569290690 /nfs/dbraw/zinc/29/06/90/569290690.db2.gz NZVFODNFVHHZSQ-VQTJNVASSA-N 1 2 417.531 2.327 50 0 HEAALO O=C(c1ccoc1)N1CC[NH+]([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000252494612 569290745 /nfs/dbraw/zinc/29/07/45/569290745.db2.gz NZVFODNFVHHZSQ-PMACEKPBSA-N 1 2 417.531 2.327 50 0 HEAALO Cn1cc[nH+]c1[C@@H](NC(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O)c1ccccc1 ZINC000253406975 569388951 /nfs/dbraw/zinc/38/89/51/569388951.db2.gz JKNYPYNIXJZJSB-HKUYNNGSSA-N 1 2 403.442 2.141 50 0 HEAALO Cc1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)c1 ZINC000013371820 569413068 /nfs/dbraw/zinc/41/30/68/569413068.db2.gz ZQXOEEMOBIKDEZ-OALUTQOASA-N 1 2 411.520 2.172 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCCC2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286669 571064892 /nfs/dbraw/zinc/06/48/92/571064892.db2.gz NXIOEXSOHOZZLO-LJQANCHMSA-N 1 2 403.479 2.361 50 0 HEAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)N1CCN(c2nccs2)CC1 ZINC000040067977 571148705 /nfs/dbraw/zinc/14/87/05/571148705.db2.gz IFIWHJLWZXYKBD-GOSISDBHSA-N 1 2 401.536 2.048 50 0 HEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)NCc1ccccc1CN1CCCC1=O ZINC000040069084 571149176 /nfs/dbraw/zinc/14/91/76/571149176.db2.gz SFRXFXGOJRLJBI-UHFFFAOYSA-N 1 2 423.517 2.040 50 0 HEAALO CC(=O)N[C@H](CC(=O)NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000040070992 571151729 /nfs/dbraw/zinc/15/17/29/571151729.db2.gz FXHMIZITNJAXPH-LJQANCHMSA-N 1 2 416.909 2.455 50 0 HEAALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000245224999 571217445 /nfs/dbraw/zinc/21/74/45/571217445.db2.gz KAURHAOEXALGTQ-HQRMLTQVSA-N 1 2 403.498 2.280 50 0 HEAALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000245224999 571217448 /nfs/dbraw/zinc/21/74/48/571217448.db2.gz KAURHAOEXALGTQ-HQRMLTQVSA-N 1 2 403.498 2.280 50 0 HEAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000009477518 571261792 /nfs/dbraw/zinc/26/17/92/571261792.db2.gz VDSBNDZWCVYVEH-OAHLLOKOSA-N 1 2 422.485 2.400 50 0 HEAALO COc1cccc2cc(C(=O)N3CCN(c4ccc(-n5cc[nH+]c5)nn4)CC3)oc21 ZINC000070641092 571270773 /nfs/dbraw/zinc/27/07/73/571270773.db2.gz CNCKGZHFOYPYLK-UHFFFAOYSA-N 1 2 404.430 2.380 50 0 HEAALO C[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009646040 571276383 /nfs/dbraw/zinc/27/63/83/571276383.db2.gz VTSCRNBIGGABNH-HNNXBMFYSA-N 1 2 423.498 2.130 50 0 HEAALO CO[C@H]1C[N@@H+](C2CCN(C(=O)CC3CCN(C(C)=O)CC3)CC2)[C@H]1c1ccncc1 ZINC000581812927 1078778986 /nfs/dbraw/zinc/77/89/86/1078778986.db2.gz WGMCPVYAGXLSHP-GMAHTHKFSA-N 1 2 414.550 2.093 50 0 HEAALO CO[C@H]1C[N@H+](C2CCN(C(=O)CC3CCN(C(C)=O)CC3)CC2)[C@H]1c1ccncc1 ZINC000581812927 1078778991 /nfs/dbraw/zinc/77/89/91/1078778991.db2.gz WGMCPVYAGXLSHP-GMAHTHKFSA-N 1 2 414.550 2.093 50 0 HEAALO Cc1c[nH+]c(-c2ccncc2)n1[C@@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 ZINC000575547948 1076344695 /nfs/dbraw/zinc/34/46/95/1076344695.db2.gz AYEICWSZQWLGQK-QGZVFWFLSA-N 1 2 400.508 2.240 50 0 HEAALO O=C(CCNC(=O)c1ccc(Br)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000007785365 132325821 /nfs/dbraw/zinc/32/58/21/132325821.db2.gz DAACZGOJOQUQKA-UHFFFAOYSA-N 1 2 417.307 2.313 50 0 HEAALO C[C@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)CCc2ccccc2)C[C@H](C)O1 ZINC000011665995 132348932 /nfs/dbraw/zinc/34/89/32/132348932.db2.gz WCSWSNAJLJZGCQ-IRXDYDNUSA-N 1 2 408.506 2.189 50 0 HEAALO Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012166621 132355709 /nfs/dbraw/zinc/35/57/09/132355709.db2.gz LZCRQFOKAQKZDW-UHFFFAOYSA-N 1 2 422.460 2.461 50 0 HEAALO CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCC[NH+]3CCOCC3)ccc12 ZINC000020547682 521259661 /nfs/dbraw/zinc/25/96/61/521259661.db2.gz XMWBALHVWBYHIZ-MRXNPFEDSA-N 1 2 402.491 2.351 50 0 HEAALO CCCn1c2ccccc2n(CC(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)c1=O ZINC000032842961 521638328 /nfs/dbraw/zinc/63/83/28/521638328.db2.gz WJLVVCTWIYIYEZ-FQEVSTJZSA-N 1 2 422.529 2.403 50 0 HEAALO CCc1nn2c(nnc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccc(F)cc1 ZINC000040391830 522713453 /nfs/dbraw/zinc/71/34/53/522713453.db2.gz WOEKZWYKUPRCDA-UHFFFAOYSA-N 1 2 422.464 2.140 50 0 HEAALO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)N1CCC(C)CC1 ZINC000042365967 523310196 /nfs/dbraw/zinc/31/01/96/523310196.db2.gz SBBUSHMFDMHZDX-GOSISDBHSA-N 1 2 404.507 2.425 50 0 HEAALO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)N1CCC(C)CC1 ZINC000042365967 523310207 /nfs/dbraw/zinc/31/02/07/523310207.db2.gz SBBUSHMFDMHZDX-GOSISDBHSA-N 1 2 404.507 2.425 50 0 HEAALO CNC(=O)NC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023805751 524078086 /nfs/dbraw/zinc/07/80/86/524078086.db2.gz BEUSHAQNHREWJD-QGZVFWFLSA-N 1 2 421.423 2.419 50 0 HEAALO Cc1cc(O[C@@H](C)C(=O)NCC[NH+]2CCOCC2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000020547826 525378470 /nfs/dbraw/zinc/37/84/70/525378470.db2.gz VYFWBHBQGZWGIU-INIZCTEOSA-N 1 2 414.502 2.196 50 0 HEAALO O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cn3cc(Cl)ccc3[nH+]2)CC1 ZINC000032759449 526559296 /nfs/dbraw/zinc/55/92/96/526559296.db2.gz LCKWCVNZIMNGPT-LJQANCHMSA-N 1 2 412.877 2.472 50 0 HEAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)Nc1cc2c(cc1Cl)NC(=O)CO2 ZINC000044271160 526772255 /nfs/dbraw/zinc/77/22/55/526772255.db2.gz DRZMEBLUKNIOAD-UHFFFAOYSA-N 1 2 417.853 2.224 50 0 HEAALO O=C(C[N@@H+]1CCc2[nH]c3ccc(F)cc3c(=O)c2C1)NCc1ccc2c(c1)OCO2 ZINC000048986059 526811337 /nfs/dbraw/zinc/81/13/37/526811337.db2.gz RQSASAJDLHLFLS-UHFFFAOYSA-N 1 2 409.417 2.070 50 0 HEAALO O=C(C[N@H+]1CCc2[nH]c3ccc(F)cc3c(=O)c2C1)NCc1ccc2c(c1)OCO2 ZINC000048986059 526811342 /nfs/dbraw/zinc/81/13/42/526811342.db2.gz RQSASAJDLHLFLS-UHFFFAOYSA-N 1 2 409.417 2.070 50 0 HEAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1 ZINC000032830673 527452160 /nfs/dbraw/zinc/45/21/60/527452160.db2.gz XEYLZFCZUBWCOV-IBGZPJMESA-N 1 2 410.499 2.380 50 0 HEAALO O=c1n(CN2CC[NH+](Cc3csc(-c4ccccc4)n3)CC2)nc2ccccn21 ZINC000032771179 527495545 /nfs/dbraw/zinc/49/55/45/527495545.db2.gz WFIVDHPJMAIQFB-UHFFFAOYSA-N 1 2 406.515 2.395 50 0 HEAALO CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000022627550 557113509 /nfs/dbraw/zinc/11/35/09/557113509.db2.gz XKGOFZBHRARMDN-MRXNPFEDSA-N 1 2 415.519 2.490 50 0 HEAALO CN(C)c1nc(N2CCOCC2)[nH+]c2c1CN(C(=O)c1ccc(Cl)cc1)CC2 ZINC000034676945 557364126 /nfs/dbraw/zinc/36/41/26/557364126.db2.gz RIPVRTAUNMVNGF-UHFFFAOYSA-N 1 2 401.898 2.231 50 0 HEAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)Nc1ccccc1C(F)(F)F ZINC000022926492 558285236 /nfs/dbraw/zinc/28/52/36/558285236.db2.gz JEMHYRHFWUDGNQ-UHFFFAOYSA-N 1 2 412.456 2.274 50 0 HEAALO O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](n2cnnn2)C[N@@H+]1C/C=C/c1ccco1 ZINC000011910587 558296579 /nfs/dbraw/zinc/29/65/79/558296579.db2.gz AOAZMHQFMDXMDR-HEEXFUCXSA-N 1 2 410.453 2.093 50 0 HEAALO O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](n2cnnn2)C[N@H+]1C/C=C/c1ccco1 ZINC000011910587 558296582 /nfs/dbraw/zinc/29/65/82/558296582.db2.gz AOAZMHQFMDXMDR-HEEXFUCXSA-N 1 2 410.453 2.093 50 0 HEAALO O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccnc2)N1CCC[NH+]1CCOCC1 ZINC000020219646 558348679 /nfs/dbraw/zinc/34/86/79/558348679.db2.gz BOTLUNOYBFKTOJ-FQEVSTJZSA-N 1 2 405.454 2.456 50 0 HEAALO Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N1CC[NH+](CCc2ccccn2)CC1 ZINC000020621812 558394065 /nfs/dbraw/zinc/39/40/65/558394065.db2.gz JNFYSZLHCZDDEK-UHFFFAOYSA-N 1 2 407.470 2.131 50 0 HEAALO CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020998203 558427443 /nfs/dbraw/zinc/42/74/43/558427443.db2.gz JYYZEOCQRBZLHH-GOSISDBHSA-N 1 2 415.559 2.431 50 0 HEAALO CN(Cc1cc2ccccc2s1)C(=O)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020998206 558427494 /nfs/dbraw/zinc/42/74/94/558427494.db2.gz JYYZEOCQRBZLHH-SFHVURJKSA-N 1 2 415.559 2.431 50 0 HEAALO O=C(NCCCS(=O)(=O)c1ccccc1)N1CC[NH+](CCc2ccccc2)CC1 ZINC000072041772 558435074 /nfs/dbraw/zinc/43/50/74/558435074.db2.gz BRHNBSJHKPLHAH-UHFFFAOYSA-N 1 2 415.559 2.420 50 0 HEAALO C[C@H](NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000012992142 558496699 /nfs/dbraw/zinc/49/66/99/558496699.db2.gz RKIOMBKDMNPGKU-KRWDZBQOSA-N 1 2 419.522 2.400 50 0 HEAALO C[C@H](NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000012992142 558496703 /nfs/dbraw/zinc/49/67/03/558496703.db2.gz RKIOMBKDMNPGKU-KRWDZBQOSA-N 1 2 419.522 2.400 50 0 HEAALO C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000013041426 558507431 /nfs/dbraw/zinc/50/74/31/558507431.db2.gz XGMAPHYLUFPQCW-ZDUSSCGKSA-N 1 2 421.423 2.349 50 0 HEAALO COc1ccc(C[NH+]2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1F ZINC000022785906 558510739 /nfs/dbraw/zinc/51/07/39/558510739.db2.gz VOVAUJVZDKVPFS-UHFFFAOYSA-N 1 2 421.538 2.239 50 0 HEAALO O=c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2ccc(Cl)cn12 ZINC000022790144 558511854 /nfs/dbraw/zinc/51/18/54/558511854.db2.gz BOYTZHRNCFRAEU-UHFFFAOYSA-N 1 2 412.877 2.394 50 0 HEAALO O=c1cc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccc(Cl)cn12 ZINC000022790144 558511857 /nfs/dbraw/zinc/51/18/57/558511857.db2.gz BOYTZHRNCFRAEU-UHFFFAOYSA-N 1 2 412.877 2.394 50 0 HEAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cccc4ncccc43)CC2)C1 ZINC000022810783 558513997 /nfs/dbraw/zinc/51/39/97/558513997.db2.gz HJSWVPMISDLWKA-OALUTQOASA-N 1 2 423.561 2.295 50 0 HEAALO O=C(NCCc1cn[nH]c1)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000022919703 558522552 /nfs/dbraw/zinc/52/25/52/558522552.db2.gz GDHDHEKQRNTNFM-QPJJXVBHSA-N 1 2 420.517 2.201 50 0 HEAALO Cc1cccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 ZINC000022929929 558523927 /nfs/dbraw/zinc/52/39/27/558523927.db2.gz ICPYVBXSZXYDCE-UFYCRDLUSA-N 1 2 400.567 2.444 50 0 HEAALO C[C@@H](C(=O)Nc1cccc(F)c1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000022935545 558526478 /nfs/dbraw/zinc/52/64/78/558526478.db2.gz VAKVZHHLRGGHAF-KURKYZTESA-N 1 2 404.530 2.275 50 0 HEAALO CCc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000022972844 558528545 /nfs/dbraw/zinc/52/85/45/558528545.db2.gz GRLNGZDFWKCKJU-HXUWFJFHSA-N 1 2 421.497 2.427 50 0 HEAALO CCc1ccccc1NC(=O)CN1CC[NH+](C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000023248233 558545623 /nfs/dbraw/zinc/54/56/23/558545623.db2.gz DHDLDUDBSBCESD-FQEVSTJZSA-N 1 2 415.509 2.384 50 0 HEAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccc2c(c1)OCCO2 ZINC000014019781 558614082 /nfs/dbraw/zinc/61/40/82/558614082.db2.gz YNJGFSYNFXFOOP-UHFFFAOYSA-N 1 2 408.458 2.376 50 0 HEAALO O=C(c1ccc(N2CCOCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014396935 558654024 /nfs/dbraw/zinc/65/40/24/558654024.db2.gz LYMALEGVXFTDRW-UHFFFAOYSA-N 1 2 409.486 2.210 50 0 HEAALO CCOc1ccc(C[NH+]2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1 ZINC000026635267 558663712 /nfs/dbraw/zinc/66/37/12/558663712.db2.gz XYZJEZQUALKLCQ-WIYYLYMNSA-N 1 2 403.548 2.184 50 0 HEAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@H+]2Cc3ccccc3[C@H](c3ccccc3)C2)C1=O ZINC000026918790 558666868 /nfs/dbraw/zinc/66/68/68/558666868.db2.gz XMIAUYVDHOVIRH-CVDCTZTESA-N 1 2 406.486 2.386 50 0 HEAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@@H+]2Cc3ccccc3[C@H](c3ccccc3)C2)C1=O ZINC000026918790 558666873 /nfs/dbraw/zinc/66/68/73/558666873.db2.gz XMIAUYVDHOVIRH-CVDCTZTESA-N 1 2 406.486 2.386 50 0 HEAALO CC[C@H](C)[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014755742 558672049 /nfs/dbraw/zinc/67/20/49/558672049.db2.gz MYDQGCUSOIIISK-KYNGSXCRSA-N 1 2 415.925 2.083 50 0 HEAALO CC[C@H](C)[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014755742 558672054 /nfs/dbraw/zinc/67/20/54/558672054.db2.gz MYDQGCUSOIIISK-KYNGSXCRSA-N 1 2 415.925 2.083 50 0 HEAALO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000014878718 558675298 /nfs/dbraw/zinc/67/52/98/558675298.db2.gz XXVWZWUARZEULW-UHFFFAOYSA-N 1 2 417.456 2.429 50 0 HEAALO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000014878718 558675302 /nfs/dbraw/zinc/67/53/02/558675302.db2.gz XXVWZWUARZEULW-UHFFFAOYSA-N 1 2 417.456 2.429 50 0 HEAALO O=C([C@H]1CCN(c2ccccc2)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014979299 558690637 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Cc1cc(N2CCN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2)nc(C(C)C)[nH+]1 ZINC000016103470 558771919 /nfs/dbraw/zinc/77/19/19/558771919.db2.gz GTTGEGGWMJKHLQ-UHFFFAOYSA-N 1 2 422.537 2.244 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCCOc3ccc(F)cc3)nc2)CC1 ZINC000034872124 558786429 /nfs/dbraw/zinc/78/64/29/558786429.db2.gz MBGGNHLJAAEGDJ-UHFFFAOYSA-N 1 2 411.524 2.328 50 0 HEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)CC1 ZINC000017070359 558813713 /nfs/dbraw/zinc/81/37/13/558813713.db2.gz JWDCWJCFPDBRGK-UHFFFAOYSA-N 1 2 411.593 2.361 50 0 HEAALO C[C@H](C(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1)[NH+]1CCOCC1 ZINC000019228670 558853138 /nfs/dbraw/zinc/85/31/38/558853138.db2.gz ZGQHUAUAEVORCA-LJQANCHMSA-N 1 2 401.551 2.385 50 0 HEAALO Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033171865 558900537 /nfs/dbraw/zinc/90/05/37/558900537.db2.gz QSBLUZHGWOVDIX-UHFFFAOYSA-N 1 2 422.514 2.013 50 0 HEAALO CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000059740887 558938708 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COc1ccc(C(=O)NCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1OC ZINC000018048658 560774043 /nfs/dbraw/zinc/77/40/43/560774043.db2.gz WXZXAUXDNFZILO-HNNXBMFYSA-N 1 2 408.458 2.497 50 0 HEAALO COc1ccc(C(=O)NCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1OC ZINC000018048659 560774097 /nfs/dbraw/zinc/77/40/97/560774097.db2.gz WXZXAUXDNFZILO-OAHLLOKOSA-N 1 2 408.458 2.497 50 0 HEAALO COc1ccc(CNc2c(=O)c(=O)c2N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000101702341 560798447 /nfs/dbraw/zinc/79/84/47/560798447.db2.gz GEPORLURMBCLOQ-UHFFFAOYSA-N 1 2 421.497 2.234 50 0 HEAALO CCOc1ccc(-c2cn3c(CC(=O)NCC[NH+]4CCOCC4)csc3n2)cc1 ZINC000022852765 568415610 /nfs/dbraw/zinc/41/56/10/568415610.db2.gz OYEPFNWKOAMZKP-UHFFFAOYSA-N 1 2 414.531 2.452 50 0 HEAALO CCn1c2ccccc2n(CC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c1=O ZINC000024618733 568441860 /nfs/dbraw/zinc/44/18/60/568441860.db2.gz YGPHCJAXPZKNTD-UHFFFAOYSA-N 1 2 422.533 2.394 50 0 HEAALO O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000049382788 568447238 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XASGEJYDBMIYFC-LJQANCHMSA-N 1 2 418.515 2.154 50 0 HEAALO Cc1ccc(C(=O)NCCS(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C ZINC000012422794 568721475 /nfs/dbraw/zinc/72/14/75/568721475.db2.gz CFACCAHBJZKUKX-UHFFFAOYSA-N 1 2 415.559 2.181 50 0 HEAALO O=C(NC[C@H](c1ccsc1)[NH+]1CCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000225595715 568775595 /nfs/dbraw/zinc/77/55/95/568775595.db2.gz CVUSSENNMOIOHD-GOSISDBHSA-N 1 2 412.515 2.377 50 0 HEAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1 ZINC000056945122 568821203 /nfs/dbraw/zinc/82/12/03/568821203.db2.gz JXOHVMKHIUMKBM-FQEVSTJZSA-N 1 2 410.518 2.318 50 0 HEAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1 ZINC000056945123 568821243 /nfs/dbraw/zinc/82/12/43/568821243.db2.gz JXOHVMKHIUMKBM-HXUWFJFHSA-N 1 2 410.518 2.318 50 0 HEAALO CSc1cccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000056997981 568822910 /nfs/dbraw/zinc/82/29/10/568822910.db2.gz RGYIXNXUSVSBQQ-UHFFFAOYSA-N 1 2 416.522 2.425 50 0 HEAALO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057435544 568836600 /nfs/dbraw/zinc/83/66/00/568836600.db2.gz IGDGPGJGLYWJOW-SFHVURJKSA-N 1 2 410.518 2.378 50 0 HEAALO CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2cccc(F)c2)c1 ZINC000029987141 568854809 /nfs/dbraw/zinc/85/48/09/568854809.db2.gz OUPAYFAHMXPHFX-GOSISDBHSA-N 1 2 416.478 2.377 50 0 HEAALO Cn1cc[nH+]c1[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 ZINC000012556710 568855820 /nfs/dbraw/zinc/85/58/20/568855820.db2.gz PARDHAJGYKNZDI-GOSISDBHSA-N 1 2 403.435 2.398 50 0 HEAALO CCc1cc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n[nH]1 ZINC000299760681 568873383 /nfs/dbraw/zinc/87/33/83/568873383.db2.gz WPUZGCVBPYYGCN-NRFANRHFSA-N 1 2 416.497 2.382 50 0 HEAALO Cc1c[nH]c(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 ZINC000299786265 568875637 /nfs/dbraw/zinc/87/56/37/568875637.db2.gz KLJVWRPZHWBHKP-LJQANCHMSA-N 1 2 402.470 2.128 50 0 HEAALO Cc1ccccc1OCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000038292012 568985368 /nfs/dbraw/zinc/98/53/68/568985368.db2.gz RPFHRLFIZGSXIB-UHFFFAOYSA-N 1 2 418.515 2.152 50 0 HEAALO O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038488370 568997543 /nfs/dbraw/zinc/99/75/43/568997543.db2.gz NXQVJSGTCWSYNF-UHFFFAOYSA-N 1 2 418.505 2.010 50 0 HEAALO O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038488370 568997546 /nfs/dbraw/zinc/99/75/46/568997546.db2.gz NXQVJSGTCWSYNF-UHFFFAOYSA-N 1 2 418.505 2.010 50 0 HEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204837 569003426 /nfs/dbraw/zinc/00/34/26/569003426.db2.gz QKHCVRKPIPEDKR-NRFANRHFSA-N 1 2 424.476 2.429 50 0 HEAALO Cn1nc(-c2ccccc2)cc1C(=O)N1CCCSC[C@@H]1C[NH+]1CCOCC1 ZINC000090609050 569042402 /nfs/dbraw/zinc/04/24/02/569042402.db2.gz VSIBMALUDWGUPF-SFHVURJKSA-N 1 2 400.548 2.367 50 0 HEAALO O=S(=O)(c1cccc2cccnc21)N1CCCSC[C@@H]1C[NH+]1CCOCC1 ZINC000090609254 569042451 /nfs/dbraw/zinc/04/24/51/569042451.db2.gz YAOSKMXQKHLGGQ-KRWDZBQOSA-N 1 2 407.561 2.063 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccs1 ZINC000027343764 569052156 /nfs/dbraw/zinc/05/21/56/569052156.db2.gz HKCJRPFCPMZEOK-CXAGYDPISA-N 1 2 421.519 2.194 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccs1 ZINC000027343764 569052157 /nfs/dbraw/zinc/05/21/57/569052157.db2.gz HKCJRPFCPMZEOK-CXAGYDPISA-N 1 2 421.519 2.194 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245245667 569055395 /nfs/dbraw/zinc/05/53/95/569055395.db2.gz FUBRPKCOXHXZHG-WTGUMLROSA-N 1 2 418.405 2.104 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000245245667 569055396 /nfs/dbraw/zinc/05/53/96/569055396.db2.gz FUBRPKCOXHXZHG-WTGUMLROSA-N 1 2 418.405 2.104 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N[C@@H](C)Cn3cncn3)csc2C1 ZINC000426444778 569073051 /nfs/dbraw/zinc/07/30/51/569073051.db2.gz YNTJLQWSIIPJNS-LBPRGKRZSA-N 1 2 400.508 2.321 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N[C@@H](C)Cn3cncn3)csc2C1 ZINC000426444778 569073052 /nfs/dbraw/zinc/07/30/52/569073052.db2.gz YNTJLQWSIIPJNS-LBPRGKRZSA-N 1 2 400.508 2.321 50 0 HEAALO CCOc1ccc(NC(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2N)cc1 ZINC000065154848 569187952 /nfs/dbraw/zinc/18/79/52/569187952.db2.gz BXGGVXANJJBYHD-UHFFFAOYSA-N 1 2 419.489 2.431 50 0 HEAALO C[C@@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212845 569197497 /nfs/dbraw/zinc/19/74/97/569197497.db2.gz WARFXHNNMSJEDQ-CQSZACIVSA-N 1 2 422.407 2.447 50 0 HEAALO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)COc1ccccc1C)C2 ZINC000065265812 569213044 /nfs/dbraw/zinc/21/30/44/569213044.db2.gz YUILVHPXTPKEQK-DEOSSOPVSA-N 1 2 422.529 2.414 50 0 HEAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCCCC1)N1CCN(c2ccccc2F)CC1 ZINC000065295059 569218636 /nfs/dbraw/zinc/21/86/36/569218636.db2.gz WXABDUMCZULARQ-UHFFFAOYSA-N 1 2 423.496 2.305 50 0 HEAALO Clc1cccc(Oc2cc(N3CCN(CC[NH+]4CCOCC4)CC3)ncn2)c1 ZINC000037623882 569310789 /nfs/dbraw/zinc/31/07/89/569310789.db2.gz QDUXKLNYZRWRAT-UHFFFAOYSA-N 1 2 403.914 2.377 50 0 HEAALO CC[N@H+](CCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1 ZINC000002952140 569322499 /nfs/dbraw/zinc/32/24/99/569322499.db2.gz TUSOBNUCXBKNQK-UHFFFAOYSA-N 1 2 408.502 2.421 50 0 HEAALO CC[N@@H+](CCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1 ZINC000002952140 569322501 /nfs/dbraw/zinc/32/25/01/569322501.db2.gz TUSOBNUCXBKNQK-UHFFFAOYSA-N 1 2 408.502 2.421 50 0 HEAALO COC(=O)[C@]1(C)C[C@H](C(=O)NCc2ccncn2)[C@H](c2ccccc2Cl)[N@@H+]1C ZINC000055053694 569380828 /nfs/dbraw/zinc/38/08/28/569380828.db2.gz GGTCGXXCKAFCBO-KNBMTAEXSA-N 1 2 402.882 2.371 50 0 HEAALO COC(=O)[C@]1(C)C[C@H](C(=O)NCc2ccncn2)[C@H](c2ccccc2Cl)[N@H+]1C ZINC000055053694 569380830 /nfs/dbraw/zinc/38/08/30/569380830.db2.gz GGTCGXXCKAFCBO-KNBMTAEXSA-N 1 2 402.882 2.371 50 0 HEAALO O=C(NCc1cn2ccccc2[nH+]1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008778693 571118509 /nfs/dbraw/zinc/11/85/09/571118509.db2.gz SQHBBLQCPZHXKB-KRWDZBQOSA-N 1 2 418.906 2.457 50 0 HEAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059914 571146863 /nfs/dbraw/zinc/14/68/63/571146863.db2.gz OGTTULDBIYBETN-GHTZIAJQSA-N 1 2 411.477 2.368 50 0 HEAALO CC1(C)NC(=O)N(CC[NH+]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)C1=O ZINC000040071635 571152298 /nfs/dbraw/zinc/15/22/98/571152298.db2.gz KKHKUDPFHXYZLR-UHFFFAOYSA-N 1 2 413.305 2.082 50 0 HEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1 ZINC000040104169 571165075 /nfs/dbraw/zinc/16/50/75/571165075.db2.gz FCHPJGJQRXYVRJ-UHFFFAOYSA-N 1 2 412.437 2.462 50 0 HEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1 ZINC000040104169 571165076 /nfs/dbraw/zinc/16/50/76/571165076.db2.gz FCHPJGJQRXYVRJ-UHFFFAOYSA-N 1 2 412.437 2.462 50 0 HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O ZINC000009330062 571248665 /nfs/dbraw/zinc/24/86/65/571248665.db2.gz ZQOIJGBQXQWFPO-LJQANCHMSA-N 1 2 410.474 2.472 50 0 biogenic HEAALO COc1cccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)c1 ZINC000009526828 571265916 /nfs/dbraw/zinc/26/59/16/571265916.db2.gz TXADAFJOSWXDSL-UHFFFAOYSA-N 1 2 410.449 2.184 50 0 biogenic HEAALO O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641114 571270771 /nfs/dbraw/zinc/27/07/71/571270771.db2.gz XBDIULQVLVXMOA-UHFFFAOYSA-N 1 2 424.530 2.052 50 0 HEAALO O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000009668787 571278349 /nfs/dbraw/zinc/27/83/49/571278349.db2.gz DGVAOFYFIVYKHV-UHFFFAOYSA-N 1 2 416.478 2.424 50 0 HEAALO CCCCc1nnc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3cccc[nH+]3)CC2)s1 ZINC000071328765 571292610 /nfs/dbraw/zinc/29/26/10/571292610.db2.gz IBURXWXNKLNPEJ-CQSZACIVSA-N 1 2 417.539 2.135 50 0 HEAALO CN1OC[C@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 ZINC000105025097 571314309 /nfs/dbraw/zinc/31/43/09/571314309.db2.gz XKUWLWHPCDOLGX-SFTDATJTSA-N 1 2 419.522 2.260 50 0 HEAALO COc1ccc(CCS(=O)(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000011900958 132351730 /nfs/dbraw/zinc/35/17/30/132351730.db2.gz GZKALSQEMSWGNR-UHFFFAOYSA-N 1 2 421.538 2.118 50 0 HEAALO COc1cc([C@H]2CC(=O)c3cnc(N4CC[NH+](C)CC4)nc3C2)cc(OC)c1OC ZINC000012322333 132358594 /nfs/dbraw/zinc/35/85/94/132358594.db2.gz SCYKJLBBHJHKBI-CQSZACIVSA-N 1 2 412.490 2.167 50 0 HEAALO CC(C)(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)[NH+]1CCOCC1 ZINC000032794858 519253257 /nfs/dbraw/zinc/25/32/57/519253257.db2.gz AJUNCFKKKCRFNT-CQSZACIVSA-N 1 2 424.339 2.029 50 0 HEAALO CC(=O)Nc1ccc(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)cc1 ZINC000040288254 519722829 /nfs/dbraw/zinc/72/28/29/519722829.db2.gz GOSJYWJPRCZZQM-UHFFFAOYSA-N 1 2 417.487 2.165 50 0 HEAALO CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000032905534 519799469 /nfs/dbraw/zinc/79/94/69/519799469.db2.gz MXMKPQCAWOAERZ-GOSISDBHSA-N 1 2 422.576 2.363 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560262 520512190 /nfs/dbraw/zinc/51/21/90/520512190.db2.gz PWNYMBNXZUOWBN-LJQANCHMSA-N 1 2 415.490 2.005 50 0 HEAALO CCOCCCNC(=O)C1CCN(C(=O)NCCn2c(C)[nH+]c3ccccc32)CC1 ZINC000045101321 521710306 /nfs/dbraw/zinc/71/03/06/521710306.db2.gz IEXIFIPLQKAVQQ-UHFFFAOYSA-N 1 2 415.538 2.309 50 0 HEAALO COc1c2c(c(NC(=O)CCc3c(C)nn(C)c3C)c3c1C[N@H+](C)CC3)OCO2 ZINC000032123858 521886031 /nfs/dbraw/zinc/88/60/31/521886031.db2.gz RQTQGFJWECHGBP-UHFFFAOYSA-N 1 2 400.479 2.333 50 0 biogenic HEAALO COc1c2c(c(NC(=O)CCc3c(C)nn(C)c3C)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032123858 521886041 /nfs/dbraw/zinc/88/60/41/521886041.db2.gz RQTQGFJWECHGBP-UHFFFAOYSA-N 1 2 400.479 2.333 50 0 biogenic HEAALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916328 523786286 /nfs/dbraw/zinc/78/62/86/523786286.db2.gz KAURHAOEXALGTQ-QRFRQXIXSA-N 1 2 403.498 2.280 50 0 HEAALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916328 523786298 /nfs/dbraw/zinc/78/62/98/523786298.db2.gz KAURHAOEXALGTQ-QRFRQXIXSA-N 1 2 403.498 2.280 50 0 HEAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C)CC1 ZINC000020600726 523854289 /nfs/dbraw/zinc/85/42/89/523854289.db2.gz BILWNOVUVDDJAY-UHFFFAOYSA-N 1 2 424.480 2.181 50 0 HEAALO COc1ccccc1[C@H](NC(=O)c1ccc(N2CCOCC2)nc1)c1[nH+]ccn1C ZINC000032882265 524797440 /nfs/dbraw/zinc/79/74/40/524797440.db2.gz BOLMSEZNTCKNLG-FQEVSTJZSA-N 1 2 407.474 2.180 50 0 HEAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@H+]2CC=C(c3ccc(O)cc3)CC2)c1C ZINC000032851117 525429991 /nfs/dbraw/zinc/42/99/91/525429991.db2.gz JVRJOSSOVWIXCA-UHFFFAOYSA-N 1 2 415.515 2.384 50 0 HEAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@@H+]2CC=C(c3ccc(O)cc3)CC2)c1C ZINC000032851117 525429998 /nfs/dbraw/zinc/42/99/98/525429998.db2.gz JVRJOSSOVWIXCA-UHFFFAOYSA-N 1 2 415.515 2.384 50 0 HEAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000032739727 525766595 /nfs/dbraw/zinc/76/65/95/525766595.db2.gz DQPYDIIQHLRAIG-OAHLLOKOSA-N 1 2 417.893 2.475 50 0 HEAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000032739727 525766603 /nfs/dbraw/zinc/76/66/03/525766603.db2.gz DQPYDIIQHLRAIG-OAHLLOKOSA-N 1 2 417.893 2.475 50 0 HEAALO CSc1ccc(C(=O)CCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1 ZINC000032898877 525951662 /nfs/dbraw/zinc/95/16/62/525951662.db2.gz AXPCPODPYMQTDN-UHFFFAOYSA-N 1 2 424.530 2.397 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 ZINC000019894384 526320997 /nfs/dbraw/zinc/32/09/97/526320997.db2.gz ZGACTIZPZZGAQG-SWLSCSKDSA-N 1 2 413.400 2.198 50 0 HEAALO COc1ccc2c(C)c(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc2c1OC ZINC000009341807 536962823 /nfs/dbraw/zinc/96/28/23/536962823.db2.gz NFFGUAVGDMEMKS-UHFFFAOYSA-N 1 2 423.469 2.405 50 0 HEAALO COc1ccc2c(c1)sc1ncc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)n21 ZINC000008911951 537021405 /nfs/dbraw/zinc/02/14/05/537021405.db2.gz WFFGBLAHMSUTCA-UHFFFAOYSA-N 1 2 421.482 2.275 50 0 HEAALO COc1ccc(-n2ncc3c2nc[nH+]c3NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000000792116 557081695 /nfs/dbraw/zinc/08/16/95/557081695.db2.gz RSUAKYXYBCBILI-UHFFFAOYSA-N 1 2 424.486 2.126 50 0 HEAALO CC(C)[NH+]1CCN(C(=O)c2[nH]nc3c2CN(C(=O)C=Cc2ccccc2)CC3)CC1 ZINC000034790018 557469795 /nfs/dbraw/zinc/46/97/95/557469795.db2.gz PJCWWYHUQOMUKH-CMDGGOBGSA-N 1 2 407.518 2.174 50 0 HEAALO C[C@@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1 ZINC000006166490 557692483 /nfs/dbraw/zinc/69/24/83/557692483.db2.gz PRIIVAISYNFNNH-QGZVFWFLSA-N 1 2 409.534 2.441 50 0 HEAALO C[C@@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1 ZINC000006166490 557692484 /nfs/dbraw/zinc/69/24/84/557692484.db2.gz PRIIVAISYNFNNH-QGZVFWFLSA-N 1 2 409.534 2.441 50 0 HEAALO O=C1CCc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2N1CC3 ZINC000022908348 557857632 /nfs/dbraw/zinc/85/76/32/557857632.db2.gz UZSLHUZPZXRXPB-UHFFFAOYSA-N 1 2 411.527 2.028 50 0 HEAALO Cc1ccc(-c2nn(CCC(=O)NCC[NH+]3CCOCC3)c(=O)c3ccccc32)cc1 ZINC000019928818 558308882 /nfs/dbraw/zinc/30/88/82/558308882.db2.gz MSAGALBRTYTDMV-UHFFFAOYSA-N 1 2 420.513 2.210 50 0 HEAALO O=C(Cn1nnnc1C[NH+]1CCCCCC1)NCCc1ccc(C(F)(F)F)cc1 ZINC000012058558 558316918 /nfs/dbraw/zinc/31/69/18/558316918.db2.gz JJWBMDIRSRPZAO-UHFFFAOYSA-N 1 2 410.444 2.427 50 0 HEAALO O=c1c2cnc3nc(-c4ccccc4Cl)nn3c2ccn1CC[NH+]1CCOCC1 ZINC000020103281 558332519 /nfs/dbraw/zinc/33/25/19/558332519.db2.gz JQFGDAPINXSZTI-UHFFFAOYSA-N 1 2 410.865 2.092 50 0 HEAALO O=C(CN1CC[NH+](CCO)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000020130985 558337226 /nfs/dbraw/zinc/33/72/26/558337226.db2.gz PVBVFCAECMMVBT-UHFFFAOYSA-N 1 2 401.894 2.119 50 0 HEAALO O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccncc2)N1CCC[NH+]1CCOCC1 ZINC000020437253 558363122 /nfs/dbraw/zinc/36/31/22/558363122.db2.gz RATILZWWCFWZCC-HXUWFJFHSA-N 1 2 405.454 2.456 50 0 HEAALO O=C(C1CC[NH+](CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000012799206 558471067 /nfs/dbraw/zinc/47/10/67/558471067.db2.gz YBWOSQBCYVQBHF-FQEVSTJZSA-N 1 2 412.534 2.222 50 0 HEAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)nc(C(C)C)[nH+]1 ZINC000012982138 558493790 /nfs/dbraw/zinc/49/37/90/558493790.db2.gz QELCGPGYPRZUPY-AWEZNQCLSA-N 1 2 416.551 2.218 50 0 HEAALO COC(=O)c1c(C)[nH]c(C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000022772899 558509041 /nfs/dbraw/zinc/50/90/41/558509041.db2.gz RBOZRUJSIWXZAL-UHFFFAOYSA-N 1 2 413.474 2.147 50 0 HEAALO C[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022784179 558510595 /nfs/dbraw/zinc/51/05/95/558510595.db2.gz RFZGAVDCFVHSAJ-KZNAEPCWSA-N 1 2 404.530 2.275 50 0 HEAALO C[C@H](C(=O)Nc1ccc2c(c1)CCC2)[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022800138 558513029 /nfs/dbraw/zinc/51/30/29/558513029.db2.gz DENXBJNDHHDCDI-QGZVFWFLSA-N 1 2 400.567 2.425 50 0 HEAALO C[C@H](C(=O)Nc1ccc2c(c1)CCC2)[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022800138 558513032 /nfs/dbraw/zinc/51/30/32/558513032.db2.gz DENXBJNDHHDCDI-QGZVFWFLSA-N 1 2 400.567 2.425 50 0 HEAALO COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CC[NH+](CCO)CC1 ZINC000023119774 558535327 /nfs/dbraw/zinc/53/53/27/558535327.db2.gz BXLJUZYSORRCLU-UPVQGACJSA-N 1 2 423.513 2.071 50 0 HEAALO COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(CCO)CC1 ZINC000023119774 558535330 /nfs/dbraw/zinc/53/53/30/558535330.db2.gz BXLJUZYSORRCLU-UPVQGACJSA-N 1 2 423.513 2.071 50 0 HEAALO CCCNC(=O)C[NH+]1CCN(Cn2nc(-c3ccc(CC)cc3)[nH]c2=S)CC1 ZINC000023257153 558546414 /nfs/dbraw/zinc/54/64/14/558546414.db2.gz FFTNMFXWTMPPOG-UHFFFAOYSA-N 1 2 402.568 2.271 50 0 HEAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000023731955 558571578 /nfs/dbraw/zinc/57/15/78/558571578.db2.gz ZEBKMIDQMLAOCY-FQEVSTJZSA-N 1 2 411.502 2.322 50 0 HEAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000023731958 558571649 /nfs/dbraw/zinc/57/16/49/558571649.db2.gz ZEBKMIDQMLAOCY-HXUWFJFHSA-N 1 2 411.502 2.322 50 0 HEAALO COc1cccc([C@@H](NC(=O)CCn2cnc3sccc3c2=O)c2[nH+]ccn2C)c1 ZINC000024021075 558584832 /nfs/dbraw/zinc/58/48/32/558584832.db2.gz LMPKMFOJRHRABD-GOSISDBHSA-N 1 2 423.498 2.496 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000024208268 558592193 /nfs/dbraw/zinc/59/21/93/558592193.db2.gz PXPKPMMPPHRUDB-UHFFFAOYSA-N 1 2 417.456 2.438 50 0 HEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000024379473 558596501 /nfs/dbraw/zinc/59/65/01/558596501.db2.gz IMJSHLDWMVKNJA-IBGZPJMESA-N 1 2 411.477 2.327 50 0 HEAALO O=C1NC2(CCCC2)C(=O)N1C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014230772 558639908 /nfs/dbraw/zinc/63/99/08/558639908.db2.gz TUIVTTQTHKRBPP-UHFFFAOYSA-N 1 2 411.428 2.435 50 0 HEAALO O=C1NC2(CCCC2)C(=O)N1C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014230772 558639911 /nfs/dbraw/zinc/63/99/11/558639911.db2.gz TUIVTTQTHKRBPP-UHFFFAOYSA-N 1 2 411.428 2.435 50 0 HEAALO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1OC ZINC000026358121 558659491 /nfs/dbraw/zinc/65/94/91/558659491.db2.gz BZTMSNZCPDNTJM-UHFFFAOYSA-N 1 2 406.504 2.015 50 0 HEAALO CC[C@H](C)[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014740524 558666772 /nfs/dbraw/zinc/66/67/72/558666772.db2.gz UIOZSZVXJRLYQS-KYNGSXCRSA-N 1 2 415.925 2.083 50 0 HEAALO CC[C@H](C)[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014740524 558666774 /nfs/dbraw/zinc/66/67/74/558666774.db2.gz UIOZSZVXJRLYQS-KYNGSXCRSA-N 1 2 415.925 2.083 50 0 HEAALO Cc1cc(C(=O)N2CCC[C@H](COc3ccc(C[NH+]4CCOCC4)cc3)C2)n(C)n1 ZINC000014884511 558677108 /nfs/dbraw/zinc/67/71/08/558677108.db2.gz NGMGZWRHUROUME-FQEVSTJZSA-N 1 2 412.534 2.492 50 0 HEAALO COc1cc(OC)cc(C(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)c1 ZINC000038528501 558812054 /nfs/dbraw/zinc/81/20/54/558812054.db2.gz NOWQGTPCSKVOBO-UHFFFAOYSA-N 1 2 411.506 2.447 50 0 HEAALO COc1cc(OC)cc(C(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)c1 ZINC000038528501 558812055 /nfs/dbraw/zinc/81/20/55/558812055.db2.gz NOWQGTPCSKVOBO-UHFFFAOYSA-N 1 2 411.506 2.447 50 0 HEAALO O[C@H]1CN(Cc2coc(-c3ccccc3)n2)C[C@@H]1[NH+]1CCN(c2ccccn2)CC1 ZINC000039467179 558821520 /nfs/dbraw/zinc/82/15/20/558821520.db2.gz XVUMDHAPKLRJNK-SFTDATJTSA-N 1 2 405.502 2.104 50 0 HEAALO O[C@H]1C[N@H+](Cc2coc(-c3ccccc3)n2)C[C@@H]1N1CCN(c2ccccn2)CC1 ZINC000039467179 558821522 /nfs/dbraw/zinc/82/15/22/558821522.db2.gz XVUMDHAPKLRJNK-SFTDATJTSA-N 1 2 405.502 2.104 50 0 HEAALO O[C@H]1C[N@@H+](Cc2coc(-c3ccccc3)n2)C[C@@H]1N1CCN(c2ccccn2)CC1 ZINC000039467179 558821524 /nfs/dbraw/zinc/82/15/24/558821524.db2.gz XVUMDHAPKLRJNK-SFTDATJTSA-N 1 2 405.502 2.104 50 0 HEAALO CCOC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1 ZINC000018190178 558832857 /nfs/dbraw/zinc/83/28/57/558832857.db2.gz WIHOMUDSMZQLGJ-HNNXBMFYSA-N 1 2 409.280 2.356 50 0 HEAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(O)cc4)CC3)C2=O)cc1 ZINC000018276837 558835284 /nfs/dbraw/zinc/83/52/84/558835284.db2.gz QMAQVJDLIHGZFS-HXUWFJFHSA-N 1 2 423.469 2.023 50 0 HEAALO O=C(C[NH+]1CCN(c2ncnc3sc(-c4ccccc4)cc32)CC1)N1CCOCC1 ZINC000058160067 558904823 /nfs/dbraw/zinc/90/48/23/558904823.db2.gz ODHBPZZLEZKSCW-UHFFFAOYSA-N 1 2 423.542 2.339 50 0 HEAALO COC(=O)N1CCC(NC(=O)N[C@H](c2[nH+]ccn2C)c2cccc(OC)c2)CC1 ZINC000058166155 558906942 /nfs/dbraw/zinc/90/69/42/558906942.db2.gz CQUJLLJMWHOKNS-KRWDZBQOSA-N 1 2 401.467 2.048 50 0 HEAALO Cc1[nH+]cn(-c2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)ncn2)c1C ZINC000072140628 558929156 /nfs/dbraw/zinc/92/91/56/558929156.db2.gz BGFUZPGMAYMXIY-UHFFFAOYSA-N 1 2 421.461 2.362 50 0 HEAALO COc1ccc2c(c1)C[N@@H+](CC(=O)NCc1cc(OC)c(OC)cc1OC)CC2 ZINC000060042340 558940536 /nfs/dbraw/zinc/94/05/36/558940536.db2.gz DAQSUXNEQKMMJD-UHFFFAOYSA-N 1 2 400.475 2.396 50 0 HEAALO COc1ccc2c(c1)C[N@H+](CC(=O)NCc1cc(OC)c(OC)cc1OC)CC2 ZINC000060042340 558940539 /nfs/dbraw/zinc/94/05/39/558940539.db2.gz DAQSUXNEQKMMJD-UHFFFAOYSA-N 1 2 400.475 2.396 50 0 HEAALO CC[NH+]1CCN([C@H](c2ccc(OC)c(OC)c2)C2Sc3ncnn3C2=O)CC1 ZINC000022031192 558985462 /nfs/dbraw/zinc/98/54/62/558985462.db2.gz JRHOBMYVAWODFG-MRXNPFEDSA-N 1 2 403.508 2.241 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(C)c(C)c4)C[C@@]34C=C[C@@H]2O4)[nH+]1 ZINC000077354296 559002183 /nfs/dbraw/zinc/00/21/83/559002183.db2.gz IJGVGPJGBLXBKY-UQWVPHONSA-N 1 2 420.513 2.276 50 0 HEAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000023157271 559022298 /nfs/dbraw/zinc/02/22/98/559022298.db2.gz XBHMKEQHEMRLIB-HNNXBMFYSA-N 1 2 401.492 2.100 50 0 HEAALO O=C(C[NH+]1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1)OCc1ccccc1 ZINC000585148446 559059821 /nfs/dbraw/zinc/05/98/21/559059821.db2.gz BIVLJTAPPFGYQQ-UHFFFAOYSA-N 1 2 413.396 2.021 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 ZINC000023238598 559064652 /nfs/dbraw/zinc/06/46/52/559064652.db2.gz SWYWSKVLCWZQQB-UHFFFAOYSA-N 1 2 409.471 2.264 50 0 HEAALO O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000084367721 559147119 /nfs/dbraw/zinc/14/71/19/559147119.db2.gz PYBFZZGJDRUBDM-QZTJIDSGSA-N 1 2 403.910 2.159 50 0 HEAALO C[C@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)Nc1cc(F)c(F)c(F)c1 ZINC000061720892 560536430 /nfs/dbraw/zinc/53/64/30/560536430.db2.gz ZGBCDUJBBUIPFI-LBPRGKRZSA-N 1 2 407.396 2.358 50 0 HEAALO COc1ccccc1CCNc1c(=O)c(=O)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000101690883 560799530 /nfs/dbraw/zinc/79/95/30/560799530.db2.gz JGPISUSJEOUFMF-UHFFFAOYSA-N 1 2 405.498 2.268 50 0 HEAALO C[C@@H]1C[NH+](Cc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)C[C@@H](C)O1 ZINC000048237260 568433107 /nfs/dbraw/zinc/43/31/07/568433107.db2.gz GAEWNAINHFGUIV-HUUCEWRRSA-N 1 2 421.519 2.391 50 0 HEAALO O=C(Nc1ccc2c(c1)OCCO2)c1cn(-c2cc(N3CCSCC3)[nH+]cn2)cn1 ZINC000049411292 568450041 /nfs/dbraw/zinc/45/00/41/568450041.db2.gz AADDEOGJXSCYQG-UHFFFAOYSA-N 1 2 424.486 2.239 50 0 HEAALO O=C(c1cn(-c2cc(N3CCSCC3)[nH+]cn2)cn1)N1CCc2ccccc2C1 ZINC000049411308 568450164 /nfs/dbraw/zinc/45/01/64/568450164.db2.gz YCSMELAXNQRRDY-UHFFFAOYSA-N 1 2 406.515 2.414 50 0 HEAALO C[C@@H](c1cccc(F)c1)[NH+]1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000095406906 568606355 /nfs/dbraw/zinc/60/63/55/568606355.db2.gz LNANPOUEVBDTCZ-INIZCTEOSA-N 1 2 416.497 2.286 50 0 HEAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+](CCO)[C@H]2CCS(=O)(=O)C2)o1 ZINC000095453781 568615961 /nfs/dbraw/zinc/61/59/61/568615961.db2.gz XCULWNQCRYCIHH-IBGZPJMESA-N 1 2 415.515 2.422 50 0 HEAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+](CCO)[C@H]2CCS(=O)(=O)C2)o1 ZINC000095453781 568615962 /nfs/dbraw/zinc/61/59/62/568615962.db2.gz XCULWNQCRYCIHH-IBGZPJMESA-N 1 2 415.515 2.422 50 0 HEAALO CCn1c(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc2sccc21 ZINC000020861945 568645903 /nfs/dbraw/zinc/64/59/03/568645903.db2.gz HSGAJZFUBFTHAC-UHFFFAOYSA-N 1 2 418.563 2.023 50 0 HEAALO COc1ccc(C(=O)N2CC[NH+]([C@@H]3CCCN(Cc4ccccc4)C3=O)CC2)c(O)c1 ZINC000225564141 568651651 /nfs/dbraw/zinc/65/16/51/568651651.db2.gz LWIZTCPZXJUMEF-OAQYLSRUSA-N 1 2 423.513 2.350 50 0 HEAALO COC(=O)N1CCN(c2cc[nH+]cc2NS(=O)(=O)c2ccc(C)c(F)c2)CC1 ZINC000225743658 568670426 /nfs/dbraw/zinc/67/04/26/568670426.db2.gz VADJJPWUBBNAEX-UHFFFAOYSA-N 1 2 408.455 2.218 50 0 HEAALO COCCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)CCc2ccccc2)CC1 ZINC000096280258 568718110 /nfs/dbraw/zinc/71/81/10/568718110.db2.gz JYPGXXSGYTXWOG-HSZRJFAPSA-N 1 2 415.578 2.475 50 0 HEAALO COC(=O)c1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccsc2)[NH+]2CCC2)c1 ZINC000225595045 568775618 /nfs/dbraw/zinc/77/56/18/568775618.db2.gz XWYMZLYGWWXLFC-HNNXBMFYSA-N 1 2 410.517 2.269 50 0 HEAALO CCCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945438 568821475 /nfs/dbraw/zinc/82/14/75/568821475.db2.gz MOZPIAULQUTIQK-IBGZPJMESA-N 1 2 416.497 2.315 50 0 HEAALO COc1ccccc1N1CC[NH+](CCNS(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000056997587 568822590 /nfs/dbraw/zinc/82/25/90/568822590.db2.gz FTOGDXVVSMHSKQ-UHFFFAOYSA-N 1 2 409.939 2.449 50 0 HEAALO COc1ccccc1N1CC[NH+](CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1 ZINC000057363067 568829151 /nfs/dbraw/zinc/82/91/51/568829151.db2.gz AECLTYDRPCCOHB-UHFFFAOYSA-N 1 2 408.502 2.348 50 0 HEAALO Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 ZINC000057369328 568829548 /nfs/dbraw/zinc/82/95/48/568829548.db2.gz YKLUVZCKCIGGRB-UHFFFAOYSA-N 1 2 422.938 2.057 50 0 HEAALO COc1ccc(C(=O)OCc2cn3cccc(C)c3[nH+]2)cc1S(=O)(=O)NC1CC1 ZINC000012525177 568842477 /nfs/dbraw/zinc/84/24/77/568842477.db2.gz PJIXGZCIGUJQNM-UHFFFAOYSA-N 1 2 415.471 2.449 50 0 HEAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000012599192 568869473 /nfs/dbraw/zinc/86/94/73/568869473.db2.gz MTMKVPWZVMFMMP-UHFFFAOYSA-N 1 2 414.506 2.102 50 0 HEAALO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3cc[nH+]c3)cc2)C1 ZINC000003432385 568902060 /nfs/dbraw/zinc/90/20/60/568902060.db2.gz WGGOVHOLYQXTNQ-IRXDYDNUSA-N 1 2 404.536 2.370 50 0 HEAALO C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000012740972 568928984 /nfs/dbraw/zinc/92/89/84/568928984.db2.gz HBEMKLJCHAXGGX-KSSFIOAISA-N 1 2 416.478 2.132 50 0 HEAALO COc1cccc(C(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c1 ZINC000031753820 568930334 /nfs/dbraw/zinc/93/03/34/568930334.db2.gz RXAMMKVTQSURRV-UHFFFAOYSA-N 1 2 421.544 2.001 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@H](C)C(=O)NCc3ccccc3)CC2)cc1 ZINC000012786485 568960201 /nfs/dbraw/zinc/96/02/01/568960201.db2.gz HANDZZPKVCQYPS-LJQANCHMSA-N 1 2 415.559 2.396 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+]([C@H](C)C(=O)NCc3ccccc3)CC2)cc1 ZINC000012786485 568960202 /nfs/dbraw/zinc/96/02/02/568960202.db2.gz HANDZZPKVCQYPS-LJQANCHMSA-N 1 2 415.559 2.396 50 0 HEAALO CC(C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000015864322 569016406 /nfs/dbraw/zinc/01/64/06/569016406.db2.gz VUYAVFFARRZZKN-UHFFFAOYSA-N 1 2 408.549 2.097 50 0 HEAALO CCOC(=O)c1ccc(S(=O)(=O)NC[C@@H](C(CC)CC)[NH+]2CCOCC2)cc1 ZINC000012948071 569029270 /nfs/dbraw/zinc/02/92/70/569029270.db2.gz DVPOWDXERLZUKW-IBGZPJMESA-N 1 2 412.552 2.279 50 0 HEAALO O=C(NC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1SC(F)F ZINC000575606022 569032117 /nfs/dbraw/zinc/03/21/17/569032117.db2.gz CILFWZVEGIWAGJ-ZDUSSCGKSA-N 1 2 404.504 2.383 50 0 HEAALO CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1 ZINC000575606942 569032146 /nfs/dbraw/zinc/03/21/46/569032146.db2.gz HOHGJXLEOIDNMY-INIZCTEOSA-N 1 2 414.955 2.265 50 0 HEAALO O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(-n3cccc3)nc[nH+]2)CC1 ZINC000090607855 569042108 /nfs/dbraw/zinc/04/21/08/569042108.db2.gz KSEAJPOIYQOULJ-UHFFFAOYSA-N 1 2 405.430 2.056 50 0 HEAALO O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000090609273 569042354 /nfs/dbraw/zinc/04/23/54/569042354.db2.gz APLJVIALUHRNGF-LJQANCHMSA-N 1 2 410.605 2.394 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N[C@H]4COC[C@@H]4OC)csc3C2)nc1 ZINC000426394446 569072704 /nfs/dbraw/zinc/07/27/04/569072704.db2.gz AEROWVZJPSCCTD-OALUTQOASA-N 1 2 401.532 2.407 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N[C@H]4COC[C@@H]4OC)csc3C2)nc1 ZINC000426394446 569072705 /nfs/dbraw/zinc/07/27/05/569072705.db2.gz AEROWVZJPSCCTD-OALUTQOASA-N 1 2 401.532 2.407 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N[C@H](C)C(=O)N(C)C)csc3C2)nc1 ZINC000426410759 569072772 /nfs/dbraw/zinc/07/27/72/569072772.db2.gz VOZASVBIHBPNCP-CQSZACIVSA-N 1 2 400.548 2.470 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N[C@H](C)C(=O)N(C)C)csc3C2)nc1 ZINC000426410759 569072773 /nfs/dbraw/zinc/07/27/73/569072773.db2.gz VOZASVBIHBPNCP-CQSZACIVSA-N 1 2 400.548 2.470 50 0 HEAALO CNC(=O)[C@H]1CCCN1C(=O)c1csc2c1CC[N@H+](Cc1c(C)noc1C)C2 ZINC000426415641 569072828 /nfs/dbraw/zinc/07/28/28/569072828.db2.gz QQKYRYHTPXOWCY-QGZVFWFLSA-N 1 2 402.520 2.262 50 0 HEAALO CNC(=O)[C@H]1CCCN1C(=O)c1csc2c1CC[N@@H+](Cc1c(C)noc1C)C2 ZINC000426415641 569072829 /nfs/dbraw/zinc/07/28/29/569072829.db2.gz QQKYRYHTPXOWCY-QGZVFWFLSA-N 1 2 402.520 2.262 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)NC[C@@H](C)C(=O)NC)csc3C2)nc1 ZINC000426530411 569073311 /nfs/dbraw/zinc/07/33/11/569073311.db2.gz KVBCNGBTDOVSEK-CQSZACIVSA-N 1 2 400.548 2.376 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)NC[C@@H](C)C(=O)NC)csc3C2)nc1 ZINC000426530411 569073312 /nfs/dbraw/zinc/07/33/12/569073312.db2.gz KVBCNGBTDOVSEK-CQSZACIVSA-N 1 2 400.548 2.376 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)NCCc3nncn3C)csc2C1 ZINC000426615476 569073619 /nfs/dbraw/zinc/07/36/19/569073619.db2.gz MDKLUFNGDIHGJF-UHFFFAOYSA-N 1 2 400.508 2.012 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)NCCc3nncn3C)csc2C1 ZINC000426615476 569073620 /nfs/dbraw/zinc/07/36/20/569073620.db2.gz MDKLUFNGDIHGJF-UHFFFAOYSA-N 1 2 400.508 2.012 50 0 HEAALO O=C(c1ccco1)N1CC[NH+]([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000036123750 569095470 /nfs/dbraw/zinc/09/54/70/569095470.db2.gz APUYMYAXFGBMOB-RBUKOAKNSA-N 1 2 417.531 2.327 50 0 HEAALO COc1ccc([C@@H](NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c2[nH+]ccn2C)cc1 ZINC000036390956 569166613 /nfs/dbraw/zinc/16/66/13/569166613.db2.gz NWSDHJWMDUYMEB-LJQANCHMSA-N 1 2 406.442 2.155 50 0 HEAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2=O)CC1 ZINC000065172544 569189840 /nfs/dbraw/zinc/18/98/40/569189840.db2.gz YWFHCGZGMWDPDU-UHFFFAOYSA-N 1 2 403.486 2.080 50 0 HEAALO C[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212722 569197489 /nfs/dbraw/zinc/19/74/89/569197489.db2.gz GRDOTIRKYRQAGA-INIZCTEOSA-N 1 2 412.465 2.037 50 0 HEAALO COc1ccc(CC(=O)N[C@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)c(Cl)c1 ZINC000065212897 569197495 /nfs/dbraw/zinc/19/74/95/569197495.db2.gz TZSDAVAFDKFTTO-OAHLLOKOSA-N 1 2 416.909 2.140 50 0 HEAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)NC[C@@H]1CCCO1 ZINC000007318297 569233372 /nfs/dbraw/zinc/23/33/72/569233372.db2.gz XQUFUEQSWZSYIY-KRWDZBQOSA-N 1 2 401.536 2.250 50 0 HEAALO CCNS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(C)cc1C[NH+](C)C ZINC000170609261 569244866 /nfs/dbraw/zinc/24/48/66/569244866.db2.gz QJWAFNYKVFWBCN-UHFFFAOYSA-N 1 2 411.549 2.156 50 0 HEAALO Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(C[NH+]3CCOCC3)cn1)C2=O ZINC000089657334 569261854 /nfs/dbraw/zinc/26/18/54/569261854.db2.gz WOCOVZADXMRNFF-UHFFFAOYSA-N 1 2 422.485 2.237 50 0 HEAALO O=S1(=O)CCC(C[NH+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CC1 ZINC000089793859 569265285 /nfs/dbraw/zinc/26/52/85/569265285.db2.gz BCFNZACSRKARCY-UHFFFAOYSA-N 1 2 424.954 2.332 50 0 HEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC[NH+]1CCN(c3ccccc3)CC1)c2=O ZINC000016942387 569267992 /nfs/dbraw/zinc/26/79/92/569267992.db2.gz ZGJCACXIPKJIAO-UHFFFAOYSA-N 1 2 424.526 2.294 50 0 HEAALO CCOC(=O)C1C(C[N@@H+]2CCCC[C@H]2C)=NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000252430940 569285506 /nfs/dbraw/zinc/28/55/06/569285506.db2.gz UUAOBMKNZCBXPM-YJYMSZOUSA-N 1 2 401.463 2.461 50 0 HEAALO CCOC(=O)C1C(C[N@H+]2CCCC[C@H]2C)=NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000252430940 569285507 /nfs/dbraw/zinc/28/55/07/569285507.db2.gz UUAOBMKNZCBXPM-YJYMSZOUSA-N 1 2 401.463 2.461 50 0 HEAALO CC[NH+]1CCN(C(=O)[C@@H](C)n2ccs/c2=N\C(=O)c2cccc(OC)c2)CC1 ZINC000037428305 569298836 /nfs/dbraw/zinc/29/88/36/569298836.db2.gz MOLFQRCCSFMMNG-MSVBSMQLSA-N 1 2 402.520 2.024 50 0 HEAALO O=S(=O)(c1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccccc1Cl ZINC000013371474 569412923 /nfs/dbraw/zinc/41/29/23/569412923.db2.gz RFPADUVJCWJHPP-IRXDYDNUSA-N 1 2 417.911 2.208 50 0 HEAALO Cc1ccccc1C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1 ZINC000013371817 569413010 /nfs/dbraw/zinc/41/30/10/569413010.db2.gz VNOGFJTZSYIFBN-OALUTQOASA-N 1 2 411.520 2.172 50 0 HEAALO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CC[NH+]([C@@H](C)C(=O)N2CCCCC2)CC1 ZINC000079065424 569426615 /nfs/dbraw/zinc/42/66/15/569426615.db2.gz GAFSQYNYZSVIKB-OTWHNJEPSA-N 1 2 418.557 2.410 50 0 HEAALO Cc1ccc([C@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)[NH+]2CCOCC2)cc1 ZINC000019795888 569430242 /nfs/dbraw/zinc/43/02/42/569430242.db2.gz IDRYEWIVPWLRQW-NRFANRHFSA-N 1 2 421.497 2.171 50 0 HEAALO Cc1cc(C)nc(N2CCC[C@H](C(=O)N3CC[NH+](CCc4ccccn4)CC3)C2)n1 ZINC000079495487 569432737 /nfs/dbraw/zinc/43/27/37/569432737.db2.gz MNJMJQWJZMGBRM-FQEVSTJZSA-N 1 2 408.550 2.092 50 0 HEAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)N(C)[C@H]4CCS(=O)(=O)C4)c3)cn2c1 ZINC000040039984 571142291 /nfs/dbraw/zinc/14/22/91/571142291.db2.gz HIUMSCQPPJUEFE-SFHVURJKSA-N 1 2 413.499 2.481 50 0 HEAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)Nc1ccccc1F ZINC000008918775 571154637 /nfs/dbraw/zinc/15/46/37/571154637.db2.gz WLFWXVNNMXRRHR-UHFFFAOYSA-N 1 2 411.437 2.454 50 0 HEAALO C[C@H](c1nc(C2CC2)no1)[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000040153597 571200981 /nfs/dbraw/zinc/20/09/81/571200981.db2.gz HGPQSNNLNYEDHA-GFCCVEGCSA-N 1 2 419.507 2.006 50 0 HEAALO COC(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000077200053 571312816 /nfs/dbraw/zinc/31/28/16/571312816.db2.gz HMWJGPYZCJWCLY-HXUWFJFHSA-N 1 2 412.465 2.231 50 0 HEAALO Cc1ccccc1S(=O)(=O)N1CCOc2ccc(C[NH+]3CCOCC3)cc2C1 ZINC000581819919 1078789465 /nfs/dbraw/zinc/78/94/65/1078789465.db2.gz LKEBPMDZDIWUED-UHFFFAOYSA-N 1 2 402.516 2.411 50 0 HEAALO COc1cccc(S(=O)(=O)N2CCOc3ccc(C[NH+]4CCOCC4)cc3C2)c1 ZINC000581820061 1078789925 /nfs/dbraw/zinc/78/99/25/1078789925.db2.gz XPQVRPIUCUPPGB-UHFFFAOYSA-N 1 2 418.515 2.111 50 0 HEAALO Cn1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1ccc(F)cc1 ZINC000009050950 132335269 /nfs/dbraw/zinc/33/52/69/132335269.db2.gz ACPNDXRVRGTDSM-UHFFFAOYSA-N 1 2 412.494 2.457 50 0 HEAALO CCOCC[NH+]1CCN(C(=O)c2csc(NC(=O)c3ccccc3C)n2)CC1 ZINC000040355444 519918915 /nfs/dbraw/zinc/91/89/15/519918915.db2.gz JWRRWXDXURJWPT-UHFFFAOYSA-N 1 2 402.520 2.498 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754849 520511138 /nfs/dbraw/zinc/51/11/38/520511138.db2.gz GHPYBPQCJLDXLX-KBXCAEBGSA-N 1 2 419.478 2.034 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754849 520511142 /nfs/dbraw/zinc/51/11/42/520511142.db2.gz GHPYBPQCJLDXLX-KBXCAEBGSA-N 1 2 419.478 2.034 50 0 HEAALO CCOC(=O)c1c2c(sc1NC(=O)NCC[NH+]1CCOCC1)COC(C)(C)C2 ZINC000020572988 521417670 /nfs/dbraw/zinc/41/76/70/521417670.db2.gz SEAUKJPNPSRTPH-UHFFFAOYSA-N 1 2 411.524 2.230 50 0 HEAALO CCS(=O)(=O)c1ccccc1NC(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000044325042 521693740 /nfs/dbraw/zinc/69/37/40/521693740.db2.gz FLFSDAHPPGTICK-UHFFFAOYSA-N 1 2 404.492 2.034 50 0 HEAALO COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3[nH]cc[nH+]3)CC2=O)cc1 ZINC000020204901 524041280 /nfs/dbraw/zinc/04/12/80/524041280.db2.gz TXJAAFNLCQHGTK-NRFANRHFSA-N 1 2 421.501 2.243 50 0 HEAALO Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccc2Cn2cc[nH+]c2)cc1 ZINC000032904446 525587806 /nfs/dbraw/zinc/58/78/06/525587806.db2.gz PRXDCLPPSPXCDJ-QGZVFWFLSA-N 1 2 412.515 2.223 50 0 HEAALO COCC(=O)N1CCCCC[C@H]1C1CC[NH+](Cc2nnnn2-c2ccccc2)CC1 ZINC000071890532 557316690 /nfs/dbraw/zinc/31/66/90/557316690.db2.gz LTXRTLMOXFTYKZ-FQEVSTJZSA-N 1 2 412.538 2.292 50 0 HEAALO COCCOc1ccc(-c2nc(C(=O)N3CC[NH+](CCOC)CC3)cs2)cc1 ZINC000034717261 557431124 /nfs/dbraw/zinc/43/11/24/557431124.db2.gz KIJUMUCKAMSPFE-UHFFFAOYSA-N 1 2 405.520 2.240 50 0 HEAALO COc1cc(C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)cc(OC)c1OC ZINC000004502798 557560613 /nfs/dbraw/zinc/56/06/13/557560613.db2.gz SBHMREOUSNLKKP-UHFFFAOYSA-N 1 2 413.474 2.352 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853810 557840522 /nfs/dbraw/zinc/84/05/22/557840522.db2.gz PKHQFFAUQURQPZ-MRXNPFEDSA-N 1 2 415.519 2.354 50 0 HEAALO COc1ccc(Cn2cc(C(=O)N3CC[NH+](Cc4ccccc4OC)CC3)nn2)cc1 ZINC000019742582 558263042 /nfs/dbraw/zinc/26/30/42/558263042.db2.gz BGPVVOTWNXXUSG-UHFFFAOYSA-N 1 2 421.501 2.302 50 0 HEAALO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000011813660 558278202 /nfs/dbraw/zinc/27/82/02/558278202.db2.gz CYQKTLSKGOZHRZ-GOSISDBHSA-N 1 2 421.492 2.464 50 0 HEAALO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000011813660 558278204 /nfs/dbraw/zinc/27/82/04/558278204.db2.gz CYQKTLSKGOZHRZ-GOSISDBHSA-N 1 2 421.492 2.464 50 0 HEAALO C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)[NH+]1CCC2(CC1)OCCO2 ZINC000019826917 558291296 /nfs/dbraw/zinc/29/12/96/558291296.db2.gz YNZRSCJQOZWRCR-ZDUSSCGKSA-N 1 2 404.326 2.450 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 ZINC000019894386 558303789 /nfs/dbraw/zinc/30/37/89/558303789.db2.gz ZGACTIZPZZGAQG-IUODEOHRSA-N 1 2 413.400 2.198 50 0 HEAALO CNC(=O)NC(=O)CSc1nnc(C[NH+]2CCC(C)CC2)n1-c1ccccc1 ZINC000019897552 558303963 /nfs/dbraw/zinc/30/39/63/558303963.db2.gz NJKACFQVHPSZQU-UHFFFAOYSA-N 1 2 402.524 2.047 50 0 HEAALO Cn1cc[nH+]c1CN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)CC1 ZINC000020136180 558337772 /nfs/dbraw/zinc/33/77/72/558337772.db2.gz NAXWSZNDRASBMJ-UHFFFAOYSA-N 1 2 417.416 2.223 50 0 HEAALO O=C(c1coc(=O)c(Br)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020228034 558349543 /nfs/dbraw/zinc/34/95/43/558349543.db2.gz LRDYWVUAYZRVDW-UHFFFAOYSA-N 1 2 421.247 2.089 50 0 HEAALO C[C@H](NC(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1)c1nc2ccccc2[nH]1 ZINC000012301573 558371227 /nfs/dbraw/zinc/37/12/27/558371227.db2.gz QJWJHROICVQXAJ-INIZCTEOSA-N 1 2 410.526 2.439 50 0 HEAALO CC[C@H](CO)Nc1nc2nnnn2c2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000020533197 558384253 /nfs/dbraw/zinc/38/42/53/558384253.db2.gz QTHMATYTVUYBNT-CQSZACIVSA-N 1 2 409.519 2.475 50 0 HEAALO CC[C@H](CO)Nc1nc2nnnn2c2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000020533197 558384256 /nfs/dbraw/zinc/38/42/56/558384256.db2.gz QTHMATYTVUYBNT-CQSZACIVSA-N 1 2 409.519 2.475 50 0 HEAALO Cc1nc2ccccn2c1C[N@@H+](C)Cc1c(C(=O)N2CCOCC2)nc2ccccn21 ZINC000012433370 558407268 /nfs/dbraw/zinc/40/72/68/558407268.db2.gz ZPESDFRRXIUIQW-UHFFFAOYSA-N 1 2 418.501 2.395 50 0 HEAALO Cc1nc2ccccn2c1C[N@H+](C)Cc1c(C(=O)N2CCOCC2)nc2ccccn21 ZINC000012433370 558407270 /nfs/dbraw/zinc/40/72/70/558407270.db2.gz ZPESDFRRXIUIQW-UHFFFAOYSA-N 1 2 418.501 2.395 50 0 HEAALO O=C(c1ccccn1)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998099 558427323 /nfs/dbraw/zinc/42/73/23/558427323.db2.gz XXQDDBMVRCIZKO-LJQANCHMSA-N 1 2 408.502 2.233 50 0 HEAALO O=C(c1ccccn1)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998101 558427515 /nfs/dbraw/zinc/42/75/15/558427515.db2.gz XXQDDBMVRCIZKO-IBGZPJMESA-N 1 2 408.502 2.233 50 0 HEAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)N1CCC(O)CC1 ZINC000012716104 558455444 /nfs/dbraw/zinc/45/54/44/558455444.db2.gz BXEVFYWIMPMIMZ-QFIPXVFZSA-N 1 2 407.514 2.027 50 0 HEAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)N1CCC(O)CC1 ZINC000012716104 558455447 /nfs/dbraw/zinc/45/54/47/558455447.db2.gz BXEVFYWIMPMIMZ-QFIPXVFZSA-N 1 2 407.514 2.027 50 0 HEAALO CCOc1ccccc1C(=O)NCC(=O)N1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000021959278 558456464 /nfs/dbraw/zinc/45/64/64/558456464.db2.gz IPPHUJDQKNHEOJ-UHFFFAOYSA-N 1 2 411.502 2.168 50 0 HEAALO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)Cn2nc(C(F)F)c(Cl)c2C)CC1 ZINC000022438262 558489668 /nfs/dbraw/zinc/48/96/68/558489668.db2.gz YKOLSZWSBUVEEJ-UHFFFAOYSA-N 1 2 414.888 2.477 50 0 HEAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)nc(C(C)C)[nH+]1 ZINC000012982139 558493838 /nfs/dbraw/zinc/49/38/38/558493838.db2.gz QELCGPGYPRZUPY-CQSZACIVSA-N 1 2 416.551 2.218 50 0 HEAALO CC1CC[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 ZINC000013041052 558507212 /nfs/dbraw/zinc/50/72/12/558507212.db2.gz LFHBEGYVCWBZED-UHFFFAOYSA-N 1 2 415.943 2.031 50 0 HEAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013042464 558508160 /nfs/dbraw/zinc/50/81/60/558508160.db2.gz KGBVQHXUTXYRPH-UHFFFAOYSA-N 1 2 416.547 2.006 50 0 HEAALO O=S1(=O)CC[C@@H]([NH+]2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)C1 ZINC000022798822 558512416 /nfs/dbraw/zinc/51/24/16/558512416.db2.gz BFIWUHQDUSHRNF-QGZVFWFLSA-N 1 2 416.572 2.368 50 0 HEAALO Cn1cc(CNC(=O)c2coc(CN3CC[NH+](C/C=C/c4ccccc4)CC3)n2)cn1 ZINC000022913638 558520498 /nfs/dbraw/zinc/52/04/98/558520498.db2.gz OMTGUKQUQPPZHY-VMPITWQZSA-N 1 2 420.517 2.169 50 0 HEAALO CC(=O)c1ccccc1OCC[NH+]1CCN(Cc2cc(=O)n3ccccc3n2)CC1 ZINC000022914272 558520910 /nfs/dbraw/zinc/52/09/10/558520910.db2.gz URFLQKRWYZNBLX-UHFFFAOYSA-N 1 2 406.486 2.094 50 0 HEAALO Cc1ccc(C)c(NC(=O)[C@H](C)N2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)c1 ZINC000022916988 558521851 /nfs/dbraw/zinc/52/18/51/558521851.db2.gz PWYGEFQDXNPLIJ-IBGZPJMESA-N 1 2 419.529 2.456 50 0 HEAALO Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1 ZINC000022916988 558521852 /nfs/dbraw/zinc/52/18/52/558521852.db2.gz PWYGEFQDXNPLIJ-IBGZPJMESA-N 1 2 419.529 2.456 50 0 HEAALO O=C(CN1CC[NH+](C[C@@H](O)COc2ccc(F)cc2)CC1)Nc1ccccc1Cl ZINC000023248480 558545635 /nfs/dbraw/zinc/54/56/35/558545635.db2.gz VQLYRSMBEUWROO-QGZVFWFLSA-N 1 2 421.900 2.475 50 0 HEAALO Cc1c(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 ZINC000013627223 558551302 /nfs/dbraw/zinc/55/13/02/558551302.db2.gz FBAVWNUXULCCCE-UHFFFAOYSA-N 1 2 408.454 2.400 50 0 HEAALO Cc1cccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 ZINC000023387636 558556225 /nfs/dbraw/zinc/55/62/25/558556225.db2.gz PIGWDDIGMRNVDO-FQEVSTJZSA-N 1 2 418.559 2.358 50 0 HEAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2cc3c(nc4sccn34)s2)CC1 ZINC000023463283 558559008 /nfs/dbraw/zinc/55/90/08/558559008.db2.gz IAOUVWCJQIPUCW-UHFFFAOYSA-N 1 2 424.515 2.250 50 0 HEAALO O=C(CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000023639558 558564136 /nfs/dbraw/zinc/56/41/36/558564136.db2.gz PYBFZZGJDRUBDM-HDICACEKSA-N 1 2 403.910 2.159 50 0 HEAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 ZINC000024859196 558617643 /nfs/dbraw/zinc/61/76/43/558617643.db2.gz SWASNBICPPBETO-GOSISDBHSA-N 1 2 418.453 2.329 50 0 HEAALO C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000025747463 558648807 /nfs/dbraw/zinc/64/88/07/558648807.db2.gz WWDBOGNLOYSKPO-HSZRJFAPSA-N 1 2 422.485 2.005 50 0 HEAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000025758007 558649052 /nfs/dbraw/zinc/64/90/52/558649052.db2.gz XSAOTGGRRMNMFO-UHFFFAOYSA-N 1 2 423.517 2.479 50 0 HEAALO CCn1cc[nH+]c1CN1CCN(C(=O)c2nnn(-c3ccc(C)cc3)c2C)C[C@H]1C ZINC000072281488 558706382 /nfs/dbraw/zinc/70/63/82/558706382.db2.gz RLGVXSRNRKVGDQ-QGZVFWFLSA-N 1 2 407.522 2.447 50 0 HEAALO Cc1ccccc1C(=O)NCCC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000030535039 558732054 /nfs/dbraw/zinc/73/20/54/558732054.db2.gz IWGHFYRPGBIKNX-UHFFFAOYSA-N 1 2 407.514 2.394 50 0 HEAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(F)cc1 ZINC000015649064 558747624 /nfs/dbraw/zinc/74/76/24/558747624.db2.gz GYGZNEGUGNJEGN-HNNXBMFYSA-N 1 2 405.495 2.253 50 0 HEAALO C[C@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)NCc1ccccc1Cl ZINC000071280792 558763612 /nfs/dbraw/zinc/76/36/12/558763612.db2.gz WSTXQDYRUOCBQW-HNNXBMFYSA-N 1 2 401.898 2.272 50 0 HEAALO Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000036007108 558796523 /nfs/dbraw/zinc/79/65/23/558796523.db2.gz FLSZBGJHVLFDEE-UHFFFAOYSA-N 1 2 417.531 2.257 50 0 HEAALO O=S(=O)(c1ccc(F)cc1F)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530939 558812444 /nfs/dbraw/zinc/81/24/44/558812444.db2.gz LAKZCDCETJZGMF-UHFFFAOYSA-N 1 2 423.489 2.256 50 0 HEAALO O=S(=O)(c1ccc(F)cc1F)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530939 558812446 /nfs/dbraw/zinc/81/24/46/558812446.db2.gz LAKZCDCETJZGMF-UHFFFAOYSA-N 1 2 423.489 2.256 50 0 HEAALO COc1ccc(CN2CC[N@H+](Cc3cnc(N(C)C)s3)C[C@H]2CCO)c(F)c1 ZINC000039479174 558821685 /nfs/dbraw/zinc/82/16/85/558821685.db2.gz CNYYWMDYWZUIRN-MRXNPFEDSA-N 1 2 408.543 2.426 50 0 HEAALO COc1ccc(CN2CC[N@@H+](Cc3cnc(N(C)C)s3)C[C@H]2CCO)c(F)c1 ZINC000039479174 558821687 /nfs/dbraw/zinc/82/16/87/558821687.db2.gz CNYYWMDYWZUIRN-MRXNPFEDSA-N 1 2 408.543 2.426 50 0 HEAALO O=C1C[C@@H]([NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)C(=O)N1Cc1ccccc1 ZINC000018271387 558835179 /nfs/dbraw/zinc/83/51/79/558835179.db2.gz AAAWRDCWFBVNLC-HXUWFJFHSA-N 1 2 404.470 2.294 50 0 HEAALO CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccccc2C)cc1 ZINC000054092233 558866052 /nfs/dbraw/zinc/86/60/52/558866052.db2.gz LVHQJKRJURAUHH-PMACEKPBSA-N 1 2 407.557 2.287 50 0 HEAALO CCOC(=O)N1CC[NH+]([C@@H]2CCCN(C(=O)c3c(C)[nH]c(C(C)=O)c3C)C2)CC1 ZINC000055100497 558872602 /nfs/dbraw/zinc/87/26/02/558872602.db2.gz MECKMCZPRGOERU-QGZVFWFLSA-N 1 2 404.511 2.213 50 0 HEAALO O=S1(=O)CC[C@@H]([NH+]2CCN(c3nc(-c4cccnc4)nc4ccccc43)CC2)C1 ZINC000058176611 558909627 /nfs/dbraw/zinc/90/96/27/558909627.db2.gz BFMGPVWAMQQFTA-QGZVFWFLSA-N 1 2 409.515 2.001 50 0 HEAALO 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/nfs/dbraw/zinc/28/77/93/132287793.db2.gz NLVFQPYQEZLWNX-UHFFFAOYSA-N 1 2 414.487 2.174 50 0 HEAALO CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000010719617 132346419 /nfs/dbraw/zinc/34/64/19/132346419.db2.gz FKGWBBVYOLZGTN-SFHVURJKSA-N 1 2 402.520 2.051 50 0 HEAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000013512857 132456083 /nfs/dbraw/zinc/45/60/83/132456083.db2.gz DSDPRDFKWVBILS-UHFFFAOYSA-N 1 2 423.473 2.119 50 0 HEAALO Cc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2N)cc1C ZINC000033301954 132785794 /nfs/dbraw/zinc/78/57/94/132785794.db2.gz LISUMOPYSWJEHR-UHFFFAOYSA-N 1 2 424.530 2.230 50 0 HEAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)CC1 ZINC000056925704 521737130 /nfs/dbraw/zinc/73/71/30/521737130.db2.gz NZETWQVUHMISPH-UHFFFAOYSA-N 1 2 408.568 2.325 50 0 HEAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)CC1 ZINC000056925704 521737131 /nfs/dbraw/zinc/73/71/31/521737131.db2.gz NZETWQVUHMISPH-UHFFFAOYSA-N 1 2 408.568 2.325 50 0 HEAALO CCc1cc2oc(=O)cc(CN3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c2cc1Cl ZINC000032739786 523850826 /nfs/dbraw/zinc/85/08/26/523850826.db2.gz ZFMJDXZRABHVHI-INIZCTEOSA-N 1 2 424.950 2.314 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1F ZINC000032234294 524030716 /nfs/dbraw/zinc/03/07/16/524030716.db2.gz NNSXCLYQHRKIOS-GOSISDBHSA-N 1 2 413.497 2.185 50 0 HEAALO Cc1ccccc1N(CC(=O)N1CC[NH+](Cc2cccs2)CC1)S(C)(=O)=O ZINC000032722540 525217809 /nfs/dbraw/zinc/21/78/09/525217809.db2.gz BZVSRNGCMFRHFV-UHFFFAOYSA-N 1 2 407.561 2.167 50 0 HEAALO Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000045365204 525913075 /nfs/dbraw/zinc/91/30/75/525913075.db2.gz DIVOORZMOSVALY-KRWDZBQOSA-N 1 2 401.532 2.422 50 0 HEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(NC(=O)c2ccccn2)cc1 ZINC000032932274 526683758 /nfs/dbraw/zinc/68/37/58/526683758.db2.gz AWNVSNIUPAWBIB-UHFFFAOYSA-N 1 2 417.469 2.496 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1N=CC[C@H]1c1ccccc1 ZINC000019899457 526773930 /nfs/dbraw/zinc/77/39/30/526773930.db2.gz DHGZNLGGJKUTOC-FQEVSTJZSA-N 1 2 406.486 2.492 50 0 HEAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1 ZINC000032830677 527464127 /nfs/dbraw/zinc/46/41/27/527464127.db2.gz XEYLZFCZUBWCOV-LJQANCHMSA-N 1 2 410.499 2.380 50 0 HEAALO CC(C)CN(C[C@H]1C[N@H+](C[C@H](O)COC(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691530 557371998 /nfs/dbraw/zinc/37/19/98/557371998.db2.gz KAOOBNLSSGLNNX-LEWJYISDSA-N 1 2 410.530 2.411 50 0 HEAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@H](O)COC(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691530 557372003 /nfs/dbraw/zinc/37/20/03/557372003.db2.gz KAOOBNLSSGLNNX-LEWJYISDSA-N 1 2 410.530 2.411 50 0 HEAALO O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022664410 557712142 /nfs/dbraw/zinc/71/21/42/557712142.db2.gz DBDHOQINTYUYPZ-GOSISDBHSA-N 1 2 422.485 2.048 50 0 HEAALO COc1cc(C[NH+]2CCN(C(=O)COc3ccccc3)CC2)cc(OC)c1OC ZINC000019773750 558280552 /nfs/dbraw/zinc/28/05/52/558280552.db2.gz OZEHZANZHXUZLJ-UHFFFAOYSA-N 1 2 400.475 2.436 50 0 HEAALO C[N@H+](Cc1[nH]nc2c1CCCC2)Cc1c(C(=O)N2CCOCC2)nc2ccccn21 ZINC000011819665 558282986 /nfs/dbraw/zinc/28/29/86/558282986.db2.gz KYYPLPLHDROGCW-UHFFFAOYSA-N 1 2 408.506 2.041 50 0 HEAALO C[N@@H+](Cc1[nH]nc2c1CCCC2)Cc1c(C(=O)N2CCOCC2)nc2ccccn21 ZINC000011819665 558282988 /nfs/dbraw/zinc/28/29/88/558282988.db2.gz KYYPLPLHDROGCW-UHFFFAOYSA-N 1 2 408.506 2.041 50 0 HEAALO CN(c1cccc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c1)S(C)(=O)=O ZINC000019840696 558294066 /nfs/dbraw/zinc/29/40/66/558294066.db2.gz YWWVDFRLFDBARL-UHFFFAOYSA-N 1 2 403.504 2.167 50 0 HEAALO CCCS(=O)(=O)c1ncc(CN(C)Cc2[nH+]ccn2CC)n1C[C@H]1CCCO1 ZINC000011936299 558300215 /nfs/dbraw/zinc/30/02/15/558300215.db2.gz GAANWNVNMZJYKZ-QGZVFWFLSA-N 1 2 409.556 2.094 50 0 HEAALO CCCS(=O)(=O)c1ncc(C[N@H+](C)CCC2CCOCC2)n1C[C@H]1CCCO1 ZINC000012317024 558380492 /nfs/dbraw/zinc/38/04/92/558380492.db2.gz HYVARAAILSIRAH-LJQANCHMSA-N 1 2 413.584 2.494 50 0 HEAALO CCCS(=O)(=O)c1ncc(C[N@@H+](C)CCC2CCOCC2)n1C[C@H]1CCCO1 ZINC000012317024 558380496 /nfs/dbraw/zinc/38/04/96/558380496.db2.gz HYVARAAILSIRAH-LJQANCHMSA-N 1 2 413.584 2.494 50 0 HEAALO Cc1ccc(NC(=O)[C@@H](C)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1F ZINC000022931395 558419692 /nfs/dbraw/zinc/41/96/92/558419692.db2.gz NNQWAPGXPIXMLR-GOSISDBHSA-N 1 2 404.530 2.481 50 0 HEAALO Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000021929564 558455904 /nfs/dbraw/zinc/45/59/04/558455904.db2.gz JOWWRCAYSVLRMB-UHFFFAOYSA-N 1 2 421.588 2.378 50 0 HEAALO CCOc1ccc2oc(=O)cc(CN3CC[NH+](CC(=O)N4CCCCC4)CC3)c2c1 ZINC000022752827 558507785 /nfs/dbraw/zinc/50/77/85/558507785.db2.gz XLXGHNJJANFITF-UHFFFAOYSA-N 1 2 413.518 2.322 50 0 biogenic,in-vitro HEAALO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC000022929586 558523734 /nfs/dbraw/zinc/52/37/34/558523734.db2.gz UBSKPXNESAOLGR-ZCNNSNEGSA-N 1 2 400.567 2.444 50 0 HEAALO C[C@@H](C(=O)Nc1cccc(Br)c1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022934922 558525993 /nfs/dbraw/zinc/52/59/93/558525993.db2.gz PDVSSXORRCZEDN-HNNXBMFYSA-N 1 2 423.355 2.016 50 0 HEAALO CSc1nc2nc(C)c(CCC(=O)Nc3nc4c(s3)C[N@H+](C)CC4)c(C)n2n1 ZINC000023608711 558563548 /nfs/dbraw/zinc/56/35/48/558563548.db2.gz VBACMNFVIKCQFR-UHFFFAOYSA-N 1 2 417.564 2.479 50 0 HEAALO CSc1nc2nc(C)c(CCC(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)c(C)n2n1 ZINC000023608711 558563549 /nfs/dbraw/zinc/56/35/49/558563549.db2.gz VBACMNFVIKCQFR-UHFFFAOYSA-N 1 2 417.564 2.479 50 0 HEAALO CCn1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000013721099 558581896 /nfs/dbraw/zinc/58/18/96/558581896.db2.gz IGMSWOBIBBALIX-UHFFFAOYSA-N 1 2 406.442 2.108 50 0 HEAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(C(=O)c2cccnc2)CC1 ZINC000032777524 558600682 /nfs/dbraw/zinc/60/06/82/558600682.db2.gz GKEKWIVLYPXONY-QFIPXVFZSA-N 1 2 422.529 2.124 50 0 HEAALO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000013945110 558606684 /nfs/dbraw/zinc/60/66/84/558606684.db2.gz RUYRILSHIPVTGR-UHFFFAOYSA-N 1 2 416.478 2.424 50 0 HEAALO Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000013992633 558611229 /nfs/dbraw/zinc/61/12/29/558611229.db2.gz LFXJTGDZLSXOEH-QGZVFWFLSA-N 1 2 417.531 2.337 50 0 HEAALO CC[N@H+](CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)Cc1cccs1 ZINC000014201034 558636652 /nfs/dbraw/zinc/63/66/52/558636652.db2.gz ONMZBHQGWYOFFU-FQEVSTJZSA-N 1 2 416.503 2.077 50 0 HEAALO CC[N@@H+](CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)Cc1cccs1 ZINC000014201034 558636654 /nfs/dbraw/zinc/63/66/54/558636654.db2.gz ONMZBHQGWYOFFU-FQEVSTJZSA-N 1 2 416.503 2.077 50 0 HEAALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC ZINC000025665152 558646952 /nfs/dbraw/zinc/64/69/52/558646952.db2.gz RBPKETNGAJGRRF-SFHVURJKSA-N 1 2 413.449 2.297 50 0 HEAALO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)C[C@@H](C)O1 ZINC000026192588 558657071 /nfs/dbraw/zinc/65/70/71/558657071.db2.gz BLHKDHJSILWCRE-HUUCEWRRSA-N 1 2 421.485 2.177 50 0 HEAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2cnn(C)c2C)C1 ZINC000014743250 558667827 /nfs/dbraw/zinc/66/78/27/558667827.db2.gz GAOCFHGKSFGFQE-IBGZPJMESA-N 1 2 403.527 2.219 50 0 HEAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2cnn(C)c2C)C1 ZINC000014743250 558667830 /nfs/dbraw/zinc/66/78/30/558667830.db2.gz GAOCFHGKSFGFQE-IBGZPJMESA-N 1 2 403.527 2.219 50 0 HEAALO C[C@@H](c1nc(N)nc(N(C)C)n1)[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000027372332 558672596 /nfs/dbraw/zinc/67/25/96/558672596.db2.gz BUIAKVBHLOEBSI-LBPRGKRZSA-N 1 2 410.448 2.207 50 0 HEAALO C[C@@H](c1nc(N)nc(N(C)C)n1)[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000027372332 558672599 /nfs/dbraw/zinc/67/25/99/558672599.db2.gz BUIAKVBHLOEBSI-LBPRGKRZSA-N 1 2 410.448 2.207 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3F)c2)CC1 ZINC000015003033 558698361 /nfs/dbraw/zinc/69/83/61/558698361.db2.gz YMDRMGNNNQNDLO-UHFFFAOYSA-N 1 2 413.421 2.292 50 0 HEAALO CCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)cc1 ZINC000038530848 558812402 /nfs/dbraw/zinc/81/24/02/558812402.db2.gz KJUWNNQLUVWIOA-UHFFFAOYSA-N 1 2 401.536 2.150 50 0 HEAALO CCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)cc1 ZINC000038530848 558812404 /nfs/dbraw/zinc/81/24/04/558812404.db2.gz KJUWNNQLUVWIOA-UHFFFAOYSA-N 1 2 401.536 2.150 50 0 HEAALO CCOC(=O)CC1(NC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccs2)CCCCC1 ZINC000039515388 558821972 /nfs/dbraw/zinc/82/19/72/558821972.db2.gz UTODDPLBCGLRCP-QGZVFWFLSA-N 1 2 421.563 2.211 50 0 HEAALO CCOC(=O)CC1(NC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccs2)CCCCC1 ZINC000039515388 558821974 /nfs/dbraw/zinc/82/19/74/558821974.db2.gz UTODDPLBCGLRCP-QGZVFWFLSA-N 1 2 421.563 2.211 50 0 HEAALO Cn1c2ccccc2nc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000033006563 558827734 /nfs/dbraw/zinc/82/77/34/558827734.db2.gz WNCINLDNYXALCX-UHFFFAOYSA-N 1 2 408.527 2.370 50 0 HEAALO CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033034217 558858532 /nfs/dbraw/zinc/85/85/32/558858532.db2.gz YNAZBVCEEXFEPV-UHFFFAOYSA-N 1 2 420.510 2.176 50 0 HEAALO COC(=O)c1sccc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019358888 558875947 /nfs/dbraw/zinc/87/59/47/558875947.db2.gz MVWJVKHEARRMMP-UHFFFAOYSA-N 1 2 417.487 2.020 50 0 HEAALO CCC(NCC[NH+]1CCCCC1)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000019364672 558876587 /nfs/dbraw/zinc/87/65/87/558876587.db2.gz GNUMKRQVIVIAMP-ISLYRVAYSA-N 1 2 400.479 2.018 50 0 HEAALO Cn1ccnc1C(=O)c1ccc(NC(=O)NCc2ccc[nH+]c2N2CCOCC2)cc1 ZINC000058203426 558911930 /nfs/dbraw/zinc/91/19/30/558911930.db2.gz MMUAZQFWMWJTBS-UHFFFAOYSA-N 1 2 420.473 2.204 50 0 HEAALO Cc1nc(-n2cccn2)cc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)[nH+]1 ZINC000065365582 558976431 /nfs/dbraw/zinc/97/64/31/558976431.db2.gz JWMPDMYZYGQFFQ-UHFFFAOYSA-N 1 2 416.441 2.040 50 0 HEAALO CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3[nH]cc[nH+]3)[C@H]4C2=O)cc1 ZINC000077424207 559004741 /nfs/dbraw/zinc/00/47/41/559004741.db2.gz UAYWCVQATLKUOI-UDSSINMLSA-N 1 2 406.486 2.478 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)C2C3C=CC4(CN(Cc5cc(C)ccc5C)C(=O)C24)O3)[nH+]1 ZINC000077471078 559006563 /nfs/dbraw/zinc/00/65/63/559006563.db2.gz SWKCZSDYLYJAGW-WWOUZDQESA-N 1 2 420.513 2.276 50 0 HEAALO CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2N)cc1 ZINC000033302018 559051173 /nfs/dbraw/zinc/05/11/73/559051173.db2.gz PQFSTVSFHGVOIK-UHFFFAOYSA-N 1 2 424.530 2.176 50 0 HEAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccccc1Cl)CC2 ZINC000095500643 559082308 /nfs/dbraw/zinc/08/23/08/559082308.db2.gz LNFOVAKJTRMLQE-UHFFFAOYSA-N 1 2 402.882 2.226 50 0 HEAALO Cc1nn(-c2ccccc2)nc1C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000011525811 559087756 /nfs/dbraw/zinc/08/77/56/559087756.db2.gz KMZXPSOWMWZXIS-UHFFFAOYSA-N 1 2 418.501 2.409 50 0 HEAALO COCCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000096280278 559108694 /nfs/dbraw/zinc/10/86/94/559108694.db2.gz DQADECKTWYDPMQ-HXUWFJFHSA-N 1 2 405.514 2.295 50 0 HEAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1 ZINC000408521121 559215154 /nfs/dbraw/zinc/21/51/54/559215154.db2.gz JCOASEWQPRHUIQ-IBGZPJMESA-N 1 2 417.531 2.016 50 0 HEAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c32)C1 ZINC000005143122 559252080 /nfs/dbraw/zinc/25/20/80/559252080.db2.gz LWSUMVPTRTXSMU-ZDUSSCGKSA-N 1 2 417.462 2.177 50 0 HEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c32)C1 ZINC000005143122 559252081 /nfs/dbraw/zinc/25/20/81/559252081.db2.gz LWSUMVPTRTXSMU-ZDUSSCGKSA-N 1 2 417.462 2.177 50 0 HEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCCCC1)[C@@H]1COc2ccccc2O1 ZINC000017200705 560704354 /nfs/dbraw/zinc/70/43/54/560704354.db2.gz QOEGBBPNIAIRCZ-IBGZPJMESA-N 1 2 422.489 2.163 50 0 HEAALO COC(=O)c1cccc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2F)c1 ZINC000024364809 560735304 /nfs/dbraw/zinc/73/53/04/560735304.db2.gz WLDMJNNTUMZLKS-KRWDZBQOSA-N 1 2 403.435 2.414 50 0 HEAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)Nc1ccc(N2C(=O)CCCC2=O)cc1 ZINC000048235894 568432844 /nfs/dbraw/zinc/43/28/44/568432844.db2.gz KSRJRWRFRDIVTO-UHFFFAOYSA-N 1 2 423.473 2.283 50 0 HEAALO C[C@H](C(=O)Nc1cccc(F)c1)N1CC[NH+](C[C@@H](O)c2ccc3c(c2)OCO3)CC1 ZINC000048237583 568433120 /nfs/dbraw/zinc/43/31/20/568433120.db2.gz YEAFPXIHGIYSNM-DNVCBOLYSA-N 1 2 415.465 2.233 50 0 HEAALO O=C(c1cn(-c2cc(N3CCCCC3)ncn2)cn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000049411187 568450026 /nfs/dbraw/zinc/45/00/26/568450026.db2.gz FXHSDBUAKQALLW-UHFFFAOYSA-N 1 2 418.505 2.010 50 0 HEAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)CC1 ZINC000020102282 568587925 /nfs/dbraw/zinc/58/79/25/568587925.db2.gz YTMYYYULNYXGIE-UHFFFAOYSA-N 1 2 408.527 2.316 50 0 HEAALO CC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020347365 568599601 /nfs/dbraw/zinc/59/96/01/568599601.db2.gz VLAKLCBGDJUTIK-HXUWFJFHSA-N 1 2 412.486 2.175 50 0 aggregator HEAALO CC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020347365 568599603 /nfs/dbraw/zinc/59/96/03/568599603.db2.gz VLAKLCBGDJUTIK-HXUWFJFHSA-N 1 2 412.486 2.175 50 0 aggregator HEAALO CCOc1ccc2nc(N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)sc2c1 ZINC000020383406 568602930 /nfs/dbraw/zinc/60/29/30/568602930.db2.gz AWQQUJIOPSHDDT-UHFFFAOYSA-N 1 2 418.563 2.360 50 0 HEAALO CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2c[nH+]c[nH]2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000095479314 568632390 /nfs/dbraw/zinc/63/23/90/568632390.db2.gz XGZDHMMIQOFUER-SFTDATJTSA-N 1 2 418.453 2.408 50 0 HEAALO CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2c[nH]c[nH+]2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000095479314 568632391 /nfs/dbraw/zinc/63/23/91/568632391.db2.gz XGZDHMMIQOFUER-SFTDATJTSA-N 1 2 418.453 2.408 50 0 HEAALO COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000095482519 568634771 /nfs/dbraw/zinc/63/47/71/568634771.db2.gz OHILULDBWQUWTQ-UHFFFAOYSA-N 1 2 403.504 2.192 50 0 HEAALO O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020631924 568638628 /nfs/dbraw/zinc/63/86/28/568638628.db2.gz SQSFRKRVQDYSQF-UHFFFAOYSA-N 1 2 413.543 2.429 50 0 HEAALO CCOC(=O)c1ccc(-n2c(N)c(C(=O)N3CC[NH+](C)CC3)sc2=S)cc1 ZINC000020644871 568639066 /nfs/dbraw/zinc/63/90/66/568639066.db2.gz QSADXZBLPDMJOH-UHFFFAOYSA-N 1 2 406.533 2.415 50 0 HEAALO CC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2cccc(C)c2)CC1 ZINC000020730251 568641007 /nfs/dbraw/zinc/64/10/07/568641007.db2.gz ABWVSOVAEXUGMT-UHFFFAOYSA-N 1 2 404.580 2.337 50 0 HEAALO CCOc1ccc(C(=O)NCC(=O)OCc2cc[nH+]c(N(C)C)c2)cc1OCC ZINC000095942959 568662600 /nfs/dbraw/zinc/66/26/00/568662600.db2.gz HXHOFLRRVAGRPT-UHFFFAOYSA-N 1 2 401.463 2.418 50 0 HEAALO CC(C)(C)OC(=O)N1CCC[C@H]([N@H+](CC(=O)NC2CC2)Cc2cncnc2)CC1 ZINC000225672916 568662712 /nfs/dbraw/zinc/66/27/12/568662712.db2.gz MJYLMOWYCAKXDU-SFHVURJKSA-N 1 2 403.527 2.347 50 0 HEAALO CC(C)(C)OC(=O)N1CCC[C@H]([N@@H+](CC(=O)NC2CC2)Cc2cncnc2)CC1 ZINC000225672916 568662713 /nfs/dbraw/zinc/66/27/13/568662713.db2.gz MJYLMOWYCAKXDU-SFHVURJKSA-N 1 2 403.527 2.347 50 0 HEAALO O=C(CCc1cccnc1)N1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001418 568681359 /nfs/dbraw/zinc/68/13/59/568681359.db2.gz CFWAQZDMMCRCJV-JOCHJYFZSA-N 1 2 406.530 2.350 50 0 HEAALO O=C(CCc1ccncc1)N1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001420 568681421 /nfs/dbraw/zinc/68/14/21/568681421.db2.gz QQSPMSFESOHJJI-JOCHJYFZSA-N 1 2 406.530 2.350 50 0 HEAALO COc1cn(CC(=O)NCc2ccco2)c(C[N@@H+]2CCc3ccccc3C2)cc1=O ZINC000096117630 568696845 /nfs/dbraw/zinc/69/68/45/568696845.db2.gz QMEBUPDSKMCCPG-UHFFFAOYSA-N 1 2 407.470 2.325 50 0 HEAALO COc1cn(CC(=O)NCc2ccco2)c(C[N@H+]2CCc3ccccc3C2)cc1=O ZINC000096117630 568696848 /nfs/dbraw/zinc/69/68/48/568696848.db2.gz QMEBUPDSKMCCPG-UHFFFAOYSA-N 1 2 407.470 2.325 50 0 HEAALO COCCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)CCc2ccccc2)CC1 ZINC000096280259 568718019 /nfs/dbraw/zinc/71/80/19/568718019.db2.gz JYPGXXSGYTXWOG-QHCPKHFHSA-N 1 2 415.578 2.475 50 0 HEAALO O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1CCCn1cc[nH+]c1 ZINC000000978517 568759980 /nfs/dbraw/zinc/75/99/80/568759980.db2.gz RVRDSCHMAZIEQQ-UHFFFAOYSA-N 1 2 413.437 2.480 50 0 HEAALO O=C(C[NH+]1CCN(c2nc(-c3cccnc3)nc3ccccc32)CC1)N1CCCC1 ZINC000057281350 568825995 /nfs/dbraw/zinc/82/59/95/568825995.db2.gz XQLIOTFNCJZGAM-UHFFFAOYSA-N 1 2 402.502 2.436 50 0 HEAALO CC[NH+](CC)CCCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974464 568832293 /nfs/dbraw/zinc/83/22/93/568832293.db2.gz VKSRSBRABFMEQK-UHFFFAOYSA-N 1 2 420.535 2.416 50 0 HEAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000057435546 568836649 /nfs/dbraw/zinc/83/66/49/568836649.db2.gz IGDGPGJGLYWJOW-GOSISDBHSA-N 1 2 410.518 2.378 50 0 HEAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)N2CCC(C)CC2)c2[nH+]ccn2C)c1 ZINC000012535821 568845643 /nfs/dbraw/zinc/84/56/43/568845643.db2.gz JGOXPFGSKMKRPG-GOSISDBHSA-N 1 2 408.524 2.093 50 0 HEAALO COc1ccc([C@H](NC(=O)c2nn(C)c(=O)c3ccccc32)c2[nH+]ccn2C)cc1 ZINC000012560335 568858348 /nfs/dbraw/zinc/85/83/48/568858348.db2.gz GJSXBYCTDUACCO-SFHVURJKSA-N 1 2 403.442 2.195 50 0 HEAALO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1C[C@H](O)C[NH+]1CCOCC1 ZINC000012741913 568929892 /nfs/dbraw/zinc/92/98/92/568929892.db2.gz AIUQZSKFEXDYKO-OAHLLOKOSA-N 1 2 405.907 2.472 50 0 HEAALO COc1ccc2c(c1OC)C(=O)O[C@H]2N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000031807601 568931670 /nfs/dbraw/zinc/93/16/70/568931670.db2.gz XIQWSLPNOMYYNV-OAQYLSRUSA-N 1 2 412.442 2.419 50 0 HEAALO COc1ccc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=C(c4ccc(F)cc4)NN32)cc1OC ZINC000004279578 568964349 /nfs/dbraw/zinc/96/43/49/568964349.db2.gz IFMWRJUOPWAJQS-GOSISDBHSA-N 1 2 409.421 2.280 50 0 HEAALO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2S1 ZINC000015730893 568981485 /nfs/dbraw/zinc/98/14/85/568981485.db2.gz BFZXHJPYIYLVMR-AWEZNQCLSA-N 1 2 418.544 2.415 50 0 HEAALO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cn2ccccc2[nH+]1 ZINC000008279351 568987338 /nfs/dbraw/zinc/98/73/38/568987338.db2.gz MFHAJVXPDKFYHS-UHFFFAOYSA-N 1 2 412.515 2.368 50 0 HEAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cnc2n(c1=O)CCS2)c1ccc(Cl)cc1 ZINC000016263175 569030410 /nfs/dbraw/zinc/03/04/10/569030410.db2.gz KYELUJWZZOQKCA-CQSZACIVSA-N 1 2 401.879 2.255 50 0 HEAALO O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)nc[nH+]2)CC1 ZINC000090607851 569042096 /nfs/dbraw/zinc/04/20/96/569042096.db2.gz AGUMTWMMLVEHNK-UHFFFAOYSA-N 1 2 403.895 2.432 50 0 HEAALO COc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)nc[nH+]2)cc1Cl ZINC000090607846 569042114 /nfs/dbraw/zinc/04/21/14/569042114.db2.gz MVBIOAIDLHUSQY-UHFFFAOYSA-N 1 2 407.883 2.320 50 0 HEAALO COC(=O)C[C@@H](c1cnn(C)c1)c1oc(C[N@@H+]2CCc3ccccc3C2)cc(=O)c1O ZINC000524729793 569051606 /nfs/dbraw/zinc/05/16/06/569051606.db2.gz JKWDAZVOPMOELR-IBGZPJMESA-N 1 2 423.469 2.332 50 0 HEAALO COC(=O)C[C@@H](c1cnn(C)c1)c1oc(C[N@H+]2CCc3ccccc3C2)cc(=O)c1O ZINC000524729793 569051607 /nfs/dbraw/zinc/05/16/07/569051607.db2.gz JKWDAZVOPMOELR-IBGZPJMESA-N 1 2 423.469 2.332 50 0 HEAALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245324812 569055802 /nfs/dbraw/zinc/05/58/02/569055802.db2.gz AAKGTZXZVGGWGH-RCOXNQKVSA-N 1 2 418.449 2.293 50 0 HEAALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000245324812 569055803 /nfs/dbraw/zinc/05/58/03/569055803.db2.gz AAKGTZXZVGGWGH-RCOXNQKVSA-N 1 2 418.449 2.293 50 0 HEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1 ZINC000036020581 569077438 /nfs/dbraw/zinc/07/74/38/569077438.db2.gz FDTBGWCEKRVLGI-LPHOPBHVSA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1 ZINC000036020581 569077439 /nfs/dbraw/zinc/07/74/39/569077439.db2.gz FDTBGWCEKRVLGI-LPHOPBHVSA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1 ZINC000036020581 569077440 /nfs/dbraw/zinc/07/74/40/569077440.db2.gz FDTBGWCEKRVLGI-LPHOPBHVSA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1 ZINC000036020581 569077441 /nfs/dbraw/zinc/07/74/41/569077441.db2.gz FDTBGWCEKRVLGI-LPHOPBHVSA-N 1 2 415.490 2.133 50 0 HEAALO C[C@@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036185086 569106775 /nfs/dbraw/zinc/10/67/75/569106775.db2.gz XADHBXDKNBFBCR-SFHVURJKSA-N 1 2 415.559 2.374 50 0 HEAALO CCCC(=O)OC[C@H](O)C[N@H+](C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036205172 569109625 /nfs/dbraw/zinc/10/96/25/569109625.db2.gz CKCTWUKXTMNHGH-CHWSQXEVSA-N 1 2 407.536 2.245 50 0 HEAALO CCCC(=O)OC[C@H](O)C[N@@H+](C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036205172 569109626 /nfs/dbraw/zinc/10/96/26/569109626.db2.gz CKCTWUKXTMNHGH-CHWSQXEVSA-N 1 2 407.536 2.245 50 0 HEAALO CC(C)(C)OC(=O)N1CCC(NC(=O)CCc2cc[nH+]c(N3CCOCC3)c2)CC1 ZINC000065269778 569213894 /nfs/dbraw/zinc/21/38/94/569213894.db2.gz JHCACGCVLQGULV-UHFFFAOYSA-N 1 2 418.538 2.367 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCc2sc(C(=O)N3CCCCCC3)cc2C1 ZINC000065273137 569216062 /nfs/dbraw/zinc/21/60/62/569216062.db2.gz HRGBMHVCJDJLFT-QGZVFWFLSA-N 1 2 419.591 2.318 50 0 HEAALO COc1ccc(CCS(=O)(=O)NC[C@H](C)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000170603711 569244069 /nfs/dbraw/zinc/24/40/69/569244069.db2.gz ORJZBSHYAANKEP-IBGZPJMESA-N 1 2 417.575 2.368 50 0 HEAALO O=C(C[NH+]1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCCC1 ZINC000037376477 569287913 /nfs/dbraw/zinc/28/79/13/569287913.db2.gz ZCBTVPXVFDNTCO-UHFFFAOYSA-N 1 2 403.433 2.292 50 0 HEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1 ZINC000007728224 569303651 /nfs/dbraw/zinc/30/36/51/569303651.db2.gz YGWRITUKQGTFKB-UHFFFAOYSA-N 1 2 405.923 2.090 50 0 HEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1 ZINC000007728224 569303652 /nfs/dbraw/zinc/30/36/52/569303652.db2.gz YGWRITUKQGTFKB-UHFFFAOYSA-N 1 2 405.923 2.090 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCC(C)CC2)=NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000054979056 569372850 /nfs/dbraw/zinc/37/28/50/569372850.db2.gz NRCBVDHSKSENFU-LJQANCHMSA-N 1 2 401.463 2.318 50 0 HEAALO Cn1nc(C(=O)N(CCn2cc[nH+]c2)Cc2ccccc2Br)ccc1=O ZINC000328589781 569414740 /nfs/dbraw/zinc/41/47/40/569414740.db2.gz BRSLBMVTDLKCTD-UHFFFAOYSA-N 1 2 416.279 2.082 50 0 HEAALO CCOc1cc(=O)c(C(=O)N2CC[NH+](C(C)C)CC2)nn1-c1ccc(F)c(F)c1 ZINC000067350215 571081521 /nfs/dbraw/zinc/08/15/21/571081521.db2.gz HDEMNUDBARSMNO-UHFFFAOYSA-N 1 2 406.433 2.076 50 0 HEAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2cn3ccccc3[nH+]2)cc1 ZINC000008778694 571118504 /nfs/dbraw/zinc/11/85/04/571118504.db2.gz UZTCNJHRSDBXPK-UHFFFAOYSA-N 1 2 421.486 2.124 50 0 HEAALO COCCCN1C(=O)c2ccc(C(=O)N3CC[N@H+](C)C[C@H]3c3ccccc3)cc2C1=O ZINC000040013000 571138306 /nfs/dbraw/zinc/13/83/06/571138306.db2.gz CDXTWOJKJCSLPK-NRFANRHFSA-N 1 2 421.497 2.448 50 0 HEAALO COCCCN1C(=O)c2ccc(C(=O)N3CC[N@@H+](C)C[C@H]3c3ccccc3)cc2C1=O ZINC000040013000 571138307 /nfs/dbraw/zinc/13/83/07/571138307.db2.gz CDXTWOJKJCSLPK-NRFANRHFSA-N 1 2 421.497 2.448 50 0 HEAALO Cc1oc(C(=O)N2CC[NH+](Cc3cccs3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000040131126 571183382 /nfs/dbraw/zinc/18/33/82/571183382.db2.gz MYXWDTXRNRIEJM-UHFFFAOYSA-N 1 2 423.560 2.392 50 0 HEAALO NC(=O)C[N@H+](CCn1c(=O)oc2ccccc21)Cc1ccc(Br)cc1 ZINC000040152853 571200696 /nfs/dbraw/zinc/20/06/96/571200696.db2.gz RWVSRWDADOKNRY-UHFFFAOYSA-N 1 2 404.264 2.345 50 0 HEAALO NC(=O)C[N@@H+](CCn1c(=O)oc2ccccc21)Cc1ccc(Br)cc1 ZINC000040152853 571200698 /nfs/dbraw/zinc/20/06/98/571200698.db2.gz RWVSRWDADOKNRY-UHFFFAOYSA-N 1 2 404.264 2.345 50 0 HEAALO O=C(C1CCOCC1)N1CCCCC[C@H]1C1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000069774911 571244367 /nfs/dbraw/zinc/24/43/67/571244367.db2.gz CAEZVFAFOOSXHN-FQEVSTJZSA-N 1 2 416.570 2.418 50 0 HEAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000009477517 571261770 /nfs/dbraw/zinc/26/17/70/571261770.db2.gz VDSBNDZWCVYVEH-HNNXBMFYSA-N 1 2 422.485 2.400 50 0 HEAALO COc1ccccc1NC(=O)C[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2 ZINC000009526814 571265950 /nfs/dbraw/zinc/26/59/50/571265950.db2.gz WOWIMINUEVUPHQ-UHFFFAOYSA-N 1 2 410.449 2.184 50 0 biogenic HEAALO C[NH+]1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)CC1 ZINC000013729151 571305220 /nfs/dbraw/zinc/30/52/20/571305220.db2.gz UXBXFTOVAHZVIW-UHFFFAOYSA-N 1 2 416.528 2.485 50 0 HEAALO O=C(C[NH+]1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)NC[C@@H]1CCCO1 ZINC000077191084 571312165 /nfs/dbraw/zinc/31/21/65/571312165.db2.gz GYNMXQQUSZFXGG-HNNXBMFYSA-N 1 2 410.396 2.450 50 0 HEAALO O=C(Cn1cnc2ccccc21)Nc1cnc(N2CCN(c3cccc[nH+]3)CC2)nc1 ZINC000077196652 571312401 /nfs/dbraw/zinc/31/24/01/571312401.db2.gz MTQBOXJXLXSQRM-UHFFFAOYSA-N 1 2 414.473 2.187 50 0 HEAALO FC(F)(F)c1cccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)c1 ZINC000000808252 132233456 /nfs/dbraw/zinc/23/34/56/132233456.db2.gz RGBPBGGWEXXNPH-UHFFFAOYSA-N 1 2 410.400 2.307 50 0 HEAALO Cc1nc(COc2ccccc2C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)no1 ZINC000010719961 132346453 /nfs/dbraw/zinc/34/64/53/132346453.db2.gz WDQQMNKGQOSCDZ-UHFFFAOYSA-N 1 2 409.446 2.119 50 0 HEAALO CC(=O)N1CCN(c2[nH+]cccc2CNC(=O)c2cc(-c3ccccc3)n[nH]2)CC1 ZINC000012434172 132359892 /nfs/dbraw/zinc/35/98/92/132359892.db2.gz LPVGDPLLVRJDBI-UHFFFAOYSA-N 1 2 404.474 2.070 50 0 HEAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc2ccccc2c1 ZINC000012444764 132360541 /nfs/dbraw/zinc/36/05/41/132360541.db2.gz LZRWZSFNCUDRNX-UHFFFAOYSA-N 1 2 424.526 2.117 50 0 HEAALO CCOc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1 ZINC000032795874 520971794 /nfs/dbraw/zinc/97/17/94/520971794.db2.gz SUUWGOHAOQQUJD-HXUWFJFHSA-N 1 2 409.534 2.436 50 0 HEAALO CCOc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCN(c4ncccn4)C3)CC2)cc1 ZINC000032795875 520972466 /nfs/dbraw/zinc/97/24/66/520972466.db2.gz SUUWGOHAOQQUJD-FQEVSTJZSA-N 1 2 409.534 2.436 50 0 HEAALO C[C@@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)n1nnc2ccccc2c1=O ZINC000044450501 524123413 /nfs/dbraw/zinc/12/34/13/524123413.db2.gz SANAOLVRHUEQNY-HKMNZKMDSA-N 1 2 403.486 2.210 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3[nH+]ccn3C)C3CC3)C2)s1 ZINC000032931897 525533508 /nfs/dbraw/zinc/53/35/08/525533508.db2.gz CIRPJRJCWILELP-HNNXBMFYSA-N 1 2 422.576 2.382 50 0 HEAALO Cn1ccnc1[C@@H](NC(=O)NCc1ccc[nH+]c1N1CCOCC1)c1ccccc1 ZINC000032802298 527452381 /nfs/dbraw/zinc/45/23/81/527452381.db2.gz UIZLXPZHZCOSGY-IBGZPJMESA-N 1 2 406.490 2.241 50 0 HEAALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000032501890 527514986 /nfs/dbraw/zinc/51/49/86/527514986.db2.gz FSPITYLEPHTMCD-UHFFFAOYSA-N 1 2 408.458 2.392 50 0 HEAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@@H]1c1ccccc1 ZINC000002710044 557744730 /nfs/dbraw/zinc/74/47/30/557744730.db2.gz MCTSDPAJWCMSEQ-SFHVURJKSA-N 1 2 420.469 2.311 50 0 HEAALO CCCC[N@H+](C)CCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974459 557776001 /nfs/dbraw/zinc/77/60/01/557776001.db2.gz NDJCFFUORJCKLT-UHFFFAOYSA-N 1 2 420.535 2.416 50 0 HEAALO CCCC[N@@H+](C)CCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974459 557776003 /nfs/dbraw/zinc/77/60/03/557776003.db2.gz NDJCFFUORJCKLT-UHFFFAOYSA-N 1 2 420.535 2.416 50 0 HEAALO CCn1cc[nH+]c1CN(C)C(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1 ZINC000011784521 558275621 /nfs/dbraw/zinc/27/56/21/558275621.db2.gz WZWZGUBJIFPYHB-UHFFFAOYSA-N 1 2 412.519 2.489 50 0 HEAALO Brc1ccc(-c2nnc3ccc(OCC[NH+]4CCOCC4)nn32)cc1 ZINC000019810832 558286893 /nfs/dbraw/zinc/28/68/93/558286893.db2.gz ZGPZNBOQXWKHKZ-UHFFFAOYSA-N 1 2 404.268 2.265 50 0 HEAALO COCCCC1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccccc2C)CC1 ZINC000012054178 558315114 /nfs/dbraw/zinc/31/51/14/558315114.db2.gz ZWSVXEGEVBZFKC-OAQYLSRUSA-N 1 2 401.551 2.351 50 0 HEAALO COCCCC1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccccc2C)CC1 ZINC000012054178 558315116 /nfs/dbraw/zinc/31/51/16/558315116.db2.gz ZWSVXEGEVBZFKC-OAQYLSRUSA-N 1 2 401.551 2.351 50 0 HEAALO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(C[C@H](O)COC(C)C)CC2)c(C(C)(C)C)c1 ZINC000020235599 558350673 /nfs/dbraw/zinc/35/06/73/558350673.db2.gz DUUNBUMERVCPFX-SFTDATJTSA-N 1 2 422.610 2.436 50 0 HEAALO Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc3ccccc32)n[nH]1 ZINC000012299854 558369839 /nfs/dbraw/zinc/36/98/39/558369839.db2.gz BTSQGMHRSYKPOJ-OAQYLSRUSA-N 1 2 405.502 2.220 50 0 HEAALO Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc3ccccc32)n[nH]1 ZINC000012299854 558369841 /nfs/dbraw/zinc/36/98/41/558369841.db2.gz BTSQGMHRSYKPOJ-OAQYLSRUSA-N 1 2 405.502 2.220 50 0 HEAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(C)cc3C)c1O)[NH2+]CC2 ZINC000020533247 558384132 /nfs/dbraw/zinc/38/41/32/558384132.db2.gz SHSOUYZVUUPBJJ-HXUWFJFHSA-N 1 2 423.469 2.101 50 0 HEAALO COc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000020739447 558408842 /nfs/dbraw/zinc/40/88/42/558408842.db2.gz PPWJBJCWXJBNSE-MOPGFXCFSA-N 1 2 423.506 2.263 50 0 HEAALO COc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000020739447 558408845 /nfs/dbraw/zinc/40/88/45/558408845.db2.gz PPWJBJCWXJBNSE-MOPGFXCFSA-N 1 2 423.506 2.263 50 0 HEAALO Cn1cc[nH+]c1[C@H](NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 ZINC000012627595 558440326 /nfs/dbraw/zinc/44/03/26/558440326.db2.gz NKHGXEJWSFQZEL-LJQANCHMSA-N 1 2 406.417 2.451 50 0 HEAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000012792154 558466287 /nfs/dbraw/zinc/46/62/87/558466287.db2.gz NYSUEDDGUAVYGY-UHFFFAOYSA-N 1 2 416.497 2.115 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccnn1C1CCCC1 ZINC000022774550 558509142 /nfs/dbraw/zinc/50/91/42/558509142.db2.gz JDZRVULKHUEGNK-UHFFFAOYSA-N 1 2 411.506 2.483 50 0 HEAALO Cc1cccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1C ZINC000022930798 558524267 /nfs/dbraw/zinc/52/42/67/558524267.db2.gz BJTHOELULFDKSV-ROUUACIJSA-N 1 2 400.567 2.364 50 0 HEAALO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000023295911 558548132 /nfs/dbraw/zinc/54/81/32/558548132.db2.gz VQFRGLRYWYPTFP-UHFFFAOYSA-N 1 2 400.504 2.398 50 0 HEAALO CCN1C(=O)C(=O)N(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)C1=O ZINC000023865671 558578437 /nfs/dbraw/zinc/57/84/37/558578437.db2.gz LJOIJOPLCMRQDL-HXUWFJFHSA-N 1 2 423.469 2.420 50 0 HEAALO CCN1C(=O)C(=O)N(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)C1=O ZINC000023865671 558578439 /nfs/dbraw/zinc/57/84/39/558578439.db2.gz LJOIJOPLCMRQDL-HXUWFJFHSA-N 1 2 423.469 2.420 50 0 HEAALO CCN1C(=O)C(=O)N(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)C1=O ZINC000023865667 558578488 /nfs/dbraw/zinc/57/84/88/558578488.db2.gz LJOIJOPLCMRQDL-FQEVSTJZSA-N 1 2 423.469 2.420 50 0 HEAALO CCN1C(=O)C(=O)N(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)C1=O ZINC000023865667 558578490 /nfs/dbraw/zinc/57/84/90/558578490.db2.gz LJOIJOPLCMRQDL-FQEVSTJZSA-N 1 2 423.469 2.420 50 0 HEAALO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O ZINC000014077769 558617977 /nfs/dbraw/zinc/61/79/77/558617977.db2.gz SFEZCQIVQMTUHQ-CVDCTZTESA-N 1 2 423.517 2.137 50 0 HEAALO Cn1cccc1[C@@H]1CCC[N@H+]1CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O ZINC000014077769 558617982 /nfs/dbraw/zinc/61/79/82/558617982.db2.gz SFEZCQIVQMTUHQ-CVDCTZTESA-N 1 2 423.517 2.137 50 0 HEAALO Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000014242241 558644724 /nfs/dbraw/zinc/64/47/24/558644724.db2.gz MCEMAWAGZIJWCD-FPOVZHCZSA-N 1 2 404.551 2.355 50 0 HEAALO Cc1nn(C)cc1C[N@@H+]1CC(=O)N(CC(C)C)C[C@H](OCc2c(C)noc2C)C1 ZINC000014540450 558659633 /nfs/dbraw/zinc/65/96/33/558659633.db2.gz YXLSCWLMSVVSCC-LJQANCHMSA-N 1 2 403.527 2.219 50 0 HEAALO Cc1nn(C)cc1C[N@H+]1CC(=O)N(CC(C)C)C[C@H](OCc2c(C)noc2C)C1 ZINC000014540450 558659634 /nfs/dbraw/zinc/65/96/34/558659634.db2.gz YXLSCWLMSVVSCC-LJQANCHMSA-N 1 2 403.527 2.219 50 0 HEAALO O=C(NC1CCN(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)CC1)c1ccccc1 ZINC000026382957 558659897 /nfs/dbraw/zinc/65/98/97/558659897.db2.gz PYPAKHOSWUPDNX-UHFFFAOYSA-N 1 2 423.517 2.022 50 0 HEAALO Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000014637429 558662684 /nfs/dbraw/zinc/66/26/84/558662684.db2.gz OUNKHVCYLFSQPO-QGZVFWFLSA-N 1 2 417.531 2.337 50 0 HEAALO COc1ccc(C[NH+]2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1F ZINC000027541986 558674494 /nfs/dbraw/zinc/67/44/94/558674494.db2.gz DTIKKTSIXUNAHE-ZDUSSCGKSA-N 1 2 420.510 2.140 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CC(=O)NCc2csc(-c3cccs3)n2)CC1 ZINC000014961050 558684112 /nfs/dbraw/zinc/68/41/12/558684112.db2.gz MXILXFLAIOEGKV-UHFFFAOYSA-N 1 2 417.564 2.406 50 0 HEAALO O=C1CN(Cc2[nH]cc[nH+]2)C[C@H](OCc2ccncc2)CN1CCc1ccccc1 ZINC000014533383 558689146 /nfs/dbraw/zinc/68/91/46/558689146.db2.gz VOZZVCKAHNMUER-NRFANRHFSA-N 1 2 405.502 2.277 50 0 HEAALO COc1cccc([C@@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)c2[nH+]ccn2C)c1 ZINC000029091525 558709875 /nfs/dbraw/zinc/70/98/75/558709875.db2.gz DYRRRJNNFNUFDA-HXUWFJFHSA-N 1 2 403.442 2.114 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N(C)Cc3ccsc3)CC2)cc1 ZINC000016427557 558790667 /nfs/dbraw/zinc/79/06/67/558790667.db2.gz VAFABMVGYHNSLI-UHFFFAOYSA-N 1 2 421.588 2.412 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N(C)Cc3ccsc3)CC2)cc1 ZINC000016427557 558790669 /nfs/dbraw/zinc/79/06/69/558790669.db2.gz VAFABMVGYHNSLI-UHFFFAOYSA-N 1 2 421.588 2.412 50 0 HEAALO CCn1c(SCC(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)nnc1-c1cccs1 ZINC000032987894 558807770 /nfs/dbraw/zinc/80/77/70/558807770.db2.gz XKMOUPXPOUAVBB-OAHLLOKOSA-N 1 2 421.592 2.442 50 0 HEAALO O=S(=O)(c1ccccc1Cl)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000038530877 558812511 /nfs/dbraw/zinc/81/25/11/558812511.db2.gz VDPFKWFIZSRAPY-UHFFFAOYSA-N 1 2 407.927 2.241 50 0 HEAALO O=S(=O)(c1ccccc1Cl)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000038530877 558812513 /nfs/dbraw/zinc/81/25/13/558812513.db2.gz VDPFKWFIZSRAPY-UHFFFAOYSA-N 1 2 407.927 2.241 50 0 HEAALO CC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2ccc(C)cc2)CC1 ZINC000013543547 558842472 /nfs/dbraw/zinc/84/24/72/558842472.db2.gz VGOJUGXYQAJSQC-UHFFFAOYSA-N 1 2 404.580 2.337 50 0 HEAALO CCS(=O)(=O)c1ncc(C[N@H+](C)CCc2cnn(C)c2)n1Cc1ccccc1 ZINC000019227879 558852961 /nfs/dbraw/zinc/85/29/61/558852961.db2.gz SAMASJDCMANTKW-UHFFFAOYSA-N 1 2 401.536 2.133 50 0 HEAALO CCS(=O)(=O)c1ncc(C[N@@H+](C)CCc2cnn(C)c2)n1Cc1ccccc1 ZINC000019227879 558852963 /nfs/dbraw/zinc/85/29/63/558852963.db2.gz SAMASJDCMANTKW-UHFFFAOYSA-N 1 2 401.536 2.133 50 0 HEAALO CC(C)CNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033034323 558858487 /nfs/dbraw/zinc/85/84/87/558858487.db2.gz YDXVGQIEVFTEQP-UHFFFAOYSA-N 1 2 422.576 2.344 50 0 HEAALO CSc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)cc1 ZINC000061719946 558946503 /nfs/dbraw/zinc/94/65/03/558946503.db2.gz NDBXPIOZTDXDDE-UHFFFAOYSA-N 1 2 421.526 2.376 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)[nH+]1 ZINC000077555500 559009196 /nfs/dbraw/zinc/00/91/96/559009196.db2.gz GREVRFIKRFEGCU-YPIYEQTHSA-N 1 2 406.486 2.280 50 0 HEAALO COc1ccc([C@H](CNC(=O)C[N@@H+]2CCC[C@H]2C(N)=O)c2c[nH]c3ccccc32)cc1 ZINC000248253155 559163057 /nfs/dbraw/zinc/16/30/57/559163057.db2.gz QURYLMGXIKTLDF-UGKGYDQZSA-N 1 2 420.513 2.374 50 0 HEAALO COc1ccc([C@H](CNC(=O)C[N@H+]2CCC[C@H]2C(N)=O)c2c[nH]c3ccccc32)cc1 ZINC000248253155 559163058 /nfs/dbraw/zinc/16/30/58/559163058.db2.gz QURYLMGXIKTLDF-UGKGYDQZSA-N 1 2 420.513 2.374 50 0 HEAALO COc1ccc(OCC[NH+]2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000023641092 559178509 /nfs/dbraw/zinc/17/85/09/559178509.db2.gz YESMFACKRCYIAT-UHFFFAOYSA-N 1 2 414.502 2.478 50 0 HEAALO CNC(=O)NC(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000005362626 560571950 /nfs/dbraw/zinc/57/19/50/560571950.db2.gz FEFCRKXDLZGSJN-CYBMUJFWSA-N 1 2 420.514 2.329 50 0 HEAALO O=C(CCCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008843355 560639810 /nfs/dbraw/zinc/63/98/10/560639810.db2.gz SVJPAHZWLLVRON-UHFFFAOYSA-N 1 2 422.938 2.142 50 0 HEAALO CN1c2ccccc2[C@]2(Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)C1=O ZINC000101650702 560798037 /nfs/dbraw/zinc/79/80/37/560798037.db2.gz YYPGOHMHKAPDJS-HSZRJFAPSA-N 1 2 406.486 2.106 50 0 HEAALO O=C(NCCc1ccccc1F)C1CC[NH+](Cc2nnnn2-c2ccccc2)CC1 ZINC000047936479 568431695 /nfs/dbraw/zinc/43/16/95/568431695.db2.gz SDPVHAFQAMGJLC-UHFFFAOYSA-N 1 2 408.481 2.372 50 0 HEAALO CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000048325455 568438681 /nfs/dbraw/zinc/43/86/81/568438681.db2.gz VDSPYNONCIPGBR-LJQANCHMSA-N 1 2 408.545 2.206 50 0 HEAALO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)cc1 ZINC000048312517 568439022 /nfs/dbraw/zinc/43/90/22/568439022.db2.gz VZHXGTOCYRFALW-UHFFFAOYSA-N 1 2 403.504 2.021 50 0 HEAALO Cc1ccc(-n2cc(C[N@H+]3CCn4nc([C@@H](O)c5nccn5C)cc4C3)cn2)cc1 ZINC000220605803 568507389 /nfs/dbraw/zinc/50/73/89/568507389.db2.gz IAMKRWBMSLJBGE-OAQYLSRUSA-N 1 2 403.490 2.208 50 0 HEAALO Cc1ccc(-n2cc(C[N@@H+]3CCn4nc([C@@H](O)c5nccn5C)cc4C3)cn2)cc1 ZINC000220605803 568507390 /nfs/dbraw/zinc/50/73/90/568507390.db2.gz IAMKRWBMSLJBGE-OAQYLSRUSA-N 1 2 403.490 2.208 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)CC1 ZINC000095392683 568604233 /nfs/dbraw/zinc/60/42/33/568604233.db2.gz NVFQDJWSWOSAIM-UHFFFAOYSA-N 1 2 412.515 2.285 50 0 HEAALO CN1CC[NH+](C[C@H]2CN(c3nc(-c4cccnc4)nc4ccccc43)CCO2)CC1 ZINC000095393100 568604239 /nfs/dbraw/zinc/60/42/39/568604239.db2.gz YAONAPFSWDTXNY-IBGZPJMESA-N 1 2 404.518 2.144 50 0 HEAALO C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401226 568604898 /nfs/dbraw/zinc/60/48/98/568604898.db2.gz IDQBCLQZDWSUTN-INIZCTEOSA-N 1 2 408.493 2.312 50 0 HEAALO CN(C)c1ccc(S(=O)(=O)N2CCc3c([nH+]cn3CCc3ccccc3)C2)cn1 ZINC000225393500 568633679 /nfs/dbraw/zinc/63/36/79/568633679.db2.gz ASJJPGHKCWSEQV-UHFFFAOYSA-N 1 2 411.531 2.334 50 0 HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1O ZINC000020611384 568637087 /nfs/dbraw/zinc/63/70/87/568637087.db2.gz SPSZQGMODAWVQN-FQEVSTJZSA-N 1 2 418.453 2.265 50 0 biogenic HEAALO O=S(=O)(CCc1ccc2c(c1)CCO2)Nc1cccc(C[NH+]2CCOCC2)c1 ZINC000225696192 568665279 /nfs/dbraw/zinc/66/52/79/568665279.db2.gz KTEIVQGMRHVEML-UHFFFAOYSA-N 1 2 402.516 2.438 50 0 HEAALO COC(=O)N1CCN(c2cc[nH+]cc2NS(=O)(=O)c2ccc(C)cc2C)CC1 ZINC000225743743 568670507 /nfs/dbraw/zinc/67/05/07/568670507.db2.gz KISIQEOOJYEXGD-UHFFFAOYSA-N 1 2 404.492 2.388 50 0 HEAALO O=C(CCc1nnc2ccccn2c1=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000096231958 568707813 /nfs/dbraw/zinc/70/78/13/568707813.db2.gz CCDIQIOWFYGEER-UHFFFAOYSA-N 1 2 411.893 2.020 50 0 HEAALO CCc1[nH+]c(C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccc(OC)cc1 ZINC000096318378 568727279 /nfs/dbraw/zinc/72/72/79/568727279.db2.gz SEZWWMWLGVOLOU-UHFFFAOYSA-N 1 2 404.536 2.028 50 0 HEAALO Cn1cc[nH+]c1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)NC(C1CC1)C1CC1 ZINC000242242320 568732320 /nfs/dbraw/zinc/73/23/20/568732320.db2.gz XTVOUZPTHPVHIP-KRWDZBQOSA-N 1 2 417.554 2.319 50 0 HEAALO Cn1ncc2c1nc(NCC[NH+]1CCOCC1)nc2NCc1ccccc1Cl ZINC000021929167 568761581 /nfs/dbraw/zinc/76/15/81/568761581.db2.gz IUFYVJBRHQECQU-UHFFFAOYSA-N 1 2 401.902 2.373 50 0 HEAALO O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000022290090 568766126 /nfs/dbraw/zinc/76/61/26/568766126.db2.gz JTYXGPYJFLMFBE-UHFFFAOYSA-N 1 2 402.476 2.226 50 0 HEAALO CCN(C(=O)C[N@H+](C)CCCOc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000052450801 568766752 /nfs/dbraw/zinc/76/67/52/568766752.db2.gz STJOEPLKDKVJJE-MRXNPFEDSA-N 1 2 402.944 2.076 50 0 HEAALO CCN(C(=O)C[N@@H+](C)CCCOc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000052450801 568766753 /nfs/dbraw/zinc/76/67/53/568766753.db2.gz STJOEPLKDKVJJE-MRXNPFEDSA-N 1 2 402.944 2.076 50 0 HEAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1)S2 ZINC000022458841 568768031 /nfs/dbraw/zinc/76/80/31/568768031.db2.gz TWPHBJIXOWXEHU-OAHLLOKOSA-N 1 2 407.927 2.158 50 0 HEAALO COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccccc1C ZINC000055387515 568773302 /nfs/dbraw/zinc/77/33/02/568773302.db2.gz PXRQUWOZKKKKCA-YLJYHZDGSA-N 1 2 423.556 2.041 50 0 HEAALO Cc1ccc(Nc2cc(N3CCN(C(=O)COc4ncccn4)CC3)[nH+]c(C)n2)cc1 ZINC000056907004 568821055 /nfs/dbraw/zinc/82/10/55/568821055.db2.gz ZOKHOAYCIWJYDO-UHFFFAOYSA-N 1 2 419.489 2.355 50 0 HEAALO CC(C)CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945637 568821613 /nfs/dbraw/zinc/82/16/13/568821613.db2.gz VCJZCKVKOGEJMO-IBGZPJMESA-N 1 2 416.497 2.170 50 0 HEAALO C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057273924 568825704 /nfs/dbraw/zinc/82/57/04/568825704.db2.gz ISWYVLVOSFVVPS-CYBMUJFWSA-N 1 2 414.531 2.191 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000057415834 568834001 /nfs/dbraw/zinc/83/40/01/568834001.db2.gz OMPLIDXSDAGZMF-GOSISDBHSA-N 1 2 405.520 2.305 50 0 HEAALO Cc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1C ZINC000058157865 568893846 /nfs/dbraw/zinc/89/38/46/568893846.db2.gz XXVZUZPFBJYFQM-KRWDZBQOSA-N 1 2 416.547 2.100 50 0 HEAALO CCn1c2ccc(C(=O)Nc3nc(C[NH+]4CCCCC4)cs3)cc2[nH]c(=O)c1=O ZINC000003413176 568898570 /nfs/dbraw/zinc/89/85/70/568898570.db2.gz LRISWTZJDIRAMK-UHFFFAOYSA-N 1 2 413.503 2.404 50 0 HEAALO C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000012740974 568929108 /nfs/dbraw/zinc/92/91/08/568929108.db2.gz HBEMKLJCHAXGGX-RDTXWAMCSA-N 1 2 416.478 2.132 50 0 HEAALO O=C(C[NH+]1CCC(OCCCO)CC1)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000084429597 568949124 /nfs/dbraw/zinc/94/91/24/568949124.db2.gz KAUYTVBMLOGPEE-SFHVURJKSA-N 1 2 401.463 2.414 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@@H](C)C(=O)NCc3ccccc3)CC2)cc1 ZINC000012786488 568960198 /nfs/dbraw/zinc/96/01/98/568960198.db2.gz HANDZZPKVCQYPS-IBGZPJMESA-N 1 2 415.559 2.396 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+]([C@@H](C)C(=O)NCc3ccccc3)CC2)cc1 ZINC000012786488 568960199 /nfs/dbraw/zinc/96/01/99/568960199.db2.gz HANDZZPKVCQYPS-IBGZPJMESA-N 1 2 415.559 2.396 50 0 HEAALO CCOC(=O)c1c(NC(=O)C[N@@H+](CC(N)=O)CC(C)C)sc2c1CC[C@@H](C)C2 ZINC000012918814 569022735 /nfs/dbraw/zinc/02/27/35/569022735.db2.gz YJGPQDYSWHXUPW-CYBMUJFWSA-N 1 2 409.552 2.431 50 0 HEAALO CCOC(=O)c1c(NC(=O)C[N@H+](CC(N)=O)CC(C)C)sc2c1CC[C@@H](C)C2 ZINC000012918814 569022736 /nfs/dbraw/zinc/02/27/36/569022736.db2.gz YJGPQDYSWHXUPW-CYBMUJFWSA-N 1 2 409.552 2.431 50 0 HEAALO Cc1c(Br)c(C(F)(F)F)nn1Cc1[nH]n2cnc3nncc-3c2[nH+]1 ZINC000006412550 569046813 /nfs/dbraw/zinc/04/68/13/569046813.db2.gz BOTDFUKSWUDKSV-UHFFFAOYSA-N 1 2 401.150 2.335 50 0 HEAALO C[C@@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(NC(=O)c3ccccc3)CC2)C1=O ZINC000013007993 569049836 /nfs/dbraw/zinc/04/98/36/569049836.db2.gz UVGOVOWPYRRSKZ-QHCPKHFHSA-N 1 2 406.486 2.306 50 0 HEAALO CCOC(=O)C1=C(C[N@H+](CC)C[C@H]2COc3ccccc3O2)NC(=O)N[C@H]1CC ZINC000239637095 569054453 /nfs/dbraw/zinc/05/44/53/569054453.db2.gz BIUHEPAKNXWRLX-GJZGRUSLSA-N 1 2 403.479 2.057 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+](CC)C[C@H]2COc3ccccc3O2)NC(=O)N[C@H]1CC ZINC000239637095 569054454 /nfs/dbraw/zinc/05/44/54/569054454.db2.gz BIUHEPAKNXWRLX-GJZGRUSLSA-N 1 2 403.479 2.057 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N(C)[C@H](C)C(=O)N(C)C)csc2C1 ZINC000426615378 569073563 /nfs/dbraw/zinc/07/35/63/569073563.db2.gz GEEMCWCSEWXGAH-CYBMUJFWSA-N 1 2 404.536 2.460 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N(C)[C@H](C)C(=O)N(C)C)csc2C1 ZINC000426615378 569073564 /nfs/dbraw/zinc/07/35/64/569073564.db2.gz GEEMCWCSEWXGAH-CYBMUJFWSA-N 1 2 404.536 2.460 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000036022311 569077459 /nfs/dbraw/zinc/07/74/59/569077459.db2.gz DTEOSLMEBPKRRT-UHFFFAOYSA-N 1 2 417.575 2.321 50 0 HEAALO C[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064775970 569093708 /nfs/dbraw/zinc/09/37/08/569093708.db2.gz TUGIYQVWNCAWAS-INIZCTEOSA-N 1 2 416.485 2.193 50 0 HEAALO O=C(NCc1ccccc1)c1cnc(N2CC[NH+](Cc3ccc(F)cc3)CC2)[nH]c1=O ZINC000036314125 569133938 /nfs/dbraw/zinc/13/39/38/569133938.db2.gz IQJYHHWOGZSQAS-UHFFFAOYSA-N 1 2 421.476 2.161 50 0 HEAALO COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC[N@H+](C)C[C@H]1c1ccccc1 ZINC000036423564 569180557 /nfs/dbraw/zinc/18/05/57/569180557.db2.gz SQKZCSLSVGWOOF-SFHVURJKSA-N 1 2 403.504 2.331 50 0 HEAALO COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC[N@@H+](C)C[C@H]1c1ccccc1 ZINC000036423564 569180558 /nfs/dbraw/zinc/18/05/58/569180558.db2.gz SQKZCSLSVGWOOF-SFHVURJKSA-N 1 2 403.504 2.331 50 0 HEAALO Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CC[NH+](Cc4cccnc4)CC3)c12 ZINC000036619045 569210495 /nfs/dbraw/zinc/21/04/95/569210495.db2.gz PWPBRXOQACHXFJ-UHFFFAOYSA-N 1 2 417.473 2.285 50 0 HEAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1 ZINC000524734604 569213687 /nfs/dbraw/zinc/21/36/87/569213687.db2.gz UYJOIWJGCWFDJO-IBGZPJMESA-N 1 2 403.442 2.132 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCc2sc(C(=O)N3CCCCCC3)cc2C1 ZINC000065273136 569216087 /nfs/dbraw/zinc/21/60/87/569216087.db2.gz HRGBMHVCJDJLFT-KRWDZBQOSA-N 1 2 419.591 2.318 50 0 HEAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCOCC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000065295118 569218801 /nfs/dbraw/zinc/21/88/01/569218801.db2.gz GGTGWOHBTZMMIG-UHFFFAOYSA-N 1 2 422.367 2.200 50 0 HEAALO COc1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCCCC2)cc1OC ZINC000065295068 569218828 /nfs/dbraw/zinc/21/88/28/569218828.db2.gz HBBLUQDXSHBTKK-UHFFFAOYSA-N 1 2 410.478 2.150 50 0 HEAALO CCn1c(C[N@H+](C)Cc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000007487940 569240966 /nfs/dbraw/zinc/24/09/66/569240966.db2.gz MLJIFDVMJJFIDF-UHFFFAOYSA-N 1 2 418.519 2.302 50 0 HEAALO CCn1c(C[N@@H+](C)Cc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000007487940 569240967 /nfs/dbraw/zinc/24/09/67/569240967.db2.gz MLJIFDVMJJFIDF-UHFFFAOYSA-N 1 2 418.519 2.302 50 0 HEAALO O=C(C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCC2(CC1)OCCO2 ZINC000013324390 569254903 /nfs/dbraw/zinc/25/49/03/569254903.db2.gz PIRHJTKFGHQXHC-UHFFFAOYSA-N 1 2 414.333 2.481 50 0 HEAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1 ZINC000089943521 569269414 /nfs/dbraw/zinc/26/94/14/569269414.db2.gz YDIYGAQKHUMUOA-INIZCTEOSA-N 1 2 416.490 2.293 50 0 HEAALO O=C(Nc1ccc2c(c1)NC(=O)CO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012958746 569405399 /nfs/dbraw/zinc/40/53/99/569405399.db2.gz PWMNBDYCUQVUGN-UHFFFAOYSA-N 1 2 410.430 2.096 50 0 HEAALO O=C(C[NH+]1CCN(Cc2cc(Br)cc3cccnc32)CC1)NC1CC1 ZINC000078724199 569419948 /nfs/dbraw/zinc/41/99/48/569419948.db2.gz JXZDGLUJYCNXMS-UHFFFAOYSA-N 1 2 403.324 2.394 50 0 HEAALO Cc1ccc([C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)[NH+]2CCOCC2)cc1 ZINC000019795885 569430245 /nfs/dbraw/zinc/43/02/45/569430245.db2.gz IDRYEWIVPWLRQW-OAQYLSRUSA-N 1 2 421.497 2.171 50 0 HEAALO CC(C)n1nnc(-c2ccc(C(=O)N3CC[NH+](CCc4ccncc4)CC3)cc2)n1 ZINC000079495403 569432702 /nfs/dbraw/zinc/43/27/02/569432702.db2.gz VRRPZDGKMXFCFD-UHFFFAOYSA-N 1 2 405.506 2.317 50 0 HEAALO C[NH+]1CCN(C(=O)c2ccc(CNC(=O)c3ccc(Cn4ccnc4)cc3)cc2)CC1 ZINC000040111538 571169706 /nfs/dbraw/zinc/16/97/06/571169706.db2.gz KEOZJCJIIGYKJO-UHFFFAOYSA-N 1 2 417.513 2.249 50 0 HEAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)Nc1ccc(CN2CCOC2=O)cc1 ZINC000040152312 571200099 /nfs/dbraw/zinc/20/00/99/571200099.db2.gz HDNXVJZNRQITEU-UHFFFAOYSA-N 1 2 411.462 2.192 50 0 HEAALO COc1ccc(OC[C@@H](O)C[N@H+](Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229364 571217938 /nfs/dbraw/zinc/21/79/38/571217938.db2.gz VWALKEUMXHXLIM-HOTGVXAUSA-N 1 2 411.545 2.186 50 0 HEAALO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229364 571217941 /nfs/dbraw/zinc/21/79/41/571217941.db2.gz VWALKEUMXHXLIM-HOTGVXAUSA-N 1 2 411.545 2.186 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)NCc4nnc(N)s4)csc3C2)nc1 ZINC000426373565 571310707 /nfs/dbraw/zinc/31/07/07/571310707.db2.gz CYLFCIRPUFKWGA-UHFFFAOYSA-N 1 2 414.560 2.628 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)NCc4nnc(N)s4)csc3C2)nc1 ZINC000426373565 571310708 /nfs/dbraw/zinc/31/07/08/571310708.db2.gz CYLFCIRPUFKWGA-UHFFFAOYSA-N 1 2 414.560 2.628 50 0 HEAALO CN1OC[C@@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000034669299 571316336 /nfs/dbraw/zinc/31/63/36/571316336.db2.gz XKUWLWHPCDOLGX-NHCUHLMSSA-N 1 2 419.522 2.260 50 0 HEAALO Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c3c2c1 ZINC000004961728 132296941 /nfs/dbraw/zinc/29/69/41/132296941.db2.gz JMHFCSDYGXDBMP-UHFFFAOYSA-N 1 2 403.442 2.195 50 0 HEAALO O=C(COc1ccc(Br)cc1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000011127519 132347748 /nfs/dbraw/zinc/34/77/48/132347748.db2.gz AZFDJBXCBFAGAZ-UHFFFAOYSA-N 1 2 406.280 2.376 50 0 HEAALO CCOC(=O)N1CC[NH+](C[C@H](O)COc2c(F)cc(Br)cc2F)CC1 ZINC000019809493 520953661 /nfs/dbraw/zinc/95/36/61/520953661.db2.gz MQQKIKJCDXMQGW-LBPRGKRZSA-N 1 2 423.254 2.241 50 0 HEAALO CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NCC[NH+]3CCOCC3)c12 ZINC000020546356 521348742 /nfs/dbraw/zinc/34/87/42/521348742.db2.gz IPZLHIBJXPSNMG-MRXNPFEDSA-N 1 2 402.491 2.270 50 0 HEAALO COc1cc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3NC=NN32)ccc1OCCc1ccccc1 ZINC000000936879 522919089 /nfs/dbraw/zinc/91/90/89/522919089.db2.gz SLEAGBCRFSDZQV-HXUWFJFHSA-N 1 2 405.458 2.335 50 0 HEAALO C[C@H]1CCc2c(sc(NC(=O)CN3CC[NH+](Cc4ccco4)CC3)c2C(N)=O)C1 ZINC000020572210 524434472 /nfs/dbraw/zinc/43/44/72/524434472.db2.gz WALWZLFEXDRVFJ-AWEZNQCLSA-N 1 2 416.547 2.321 50 0 HEAALO COc1ccccc1[C@@H](NC(=O)c1ccc(N2CCOCC2)nc1)c1[nH+]ccn1C ZINC000032882263 524739891 /nfs/dbraw/zinc/73/98/91/524739891.db2.gz BOLMSEZNTCKNLG-HXUWFJFHSA-N 1 2 407.474 2.180 50 0 HEAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000032764784 526023060 /nfs/dbraw/zinc/02/30/60/526023060.db2.gz CZDVOOWAQDKHQH-OQOKOFKUSA-N 1 2 418.626 2.382 50 0 HEAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000032764784 526023067 /nfs/dbraw/zinc/02/30/67/526023067.db2.gz CZDVOOWAQDKHQH-OQOKOFKUSA-N 1 2 418.626 2.382 50 0 HEAALO Cc1cc(=O)c(C(=O)NCc2ccccc2C[NH+]2CCOCC2)nn1-c1ccccc1 ZINC000023805548 526130750 /nfs/dbraw/zinc/13/07/50/526130750.db2.gz ISSQOESTRUKXPZ-UHFFFAOYSA-N 1 2 418.497 2.303 50 0 HEAALO O=C1NCCN1c1ccc(C[N@@H+]2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000020600237 527070716 /nfs/dbraw/zinc/07/07/16/527070716.db2.gz WFDYFDGJLRVHJX-LJQANCHMSA-N 1 2 400.548 2.347 50 0 HEAALO O=C1NCCN1c1ccc(C[N@H+]2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000020600237 527070720 /nfs/dbraw/zinc/07/07/20/527070720.db2.gz WFDYFDGJLRVHJX-LJQANCHMSA-N 1 2 400.548 2.347 50 0 HEAALO Cc1c(C(=O)NCCCOC(C)C)sc2ncnc(NCC[NH+]3CCOCC3)c12 ZINC000019744517 558264966 /nfs/dbraw/zinc/26/49/66/558264966.db2.gz VHVUIBYCAQQPNR-UHFFFAOYSA-N 1 2 421.567 2.289 50 0 HEAALO CCCc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2CCCc2ccccc2)n[nH]1 ZINC000011819865 558283004 /nfs/dbraw/zinc/28/30/04/558283004.db2.gz NZUIQMZZPMQVRN-NRFANRHFSA-N 1 2 411.550 2.144 50 0 HEAALO CCCc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2CCCc2ccccc2)n[nH]1 ZINC000011819865 558283008 /nfs/dbraw/zinc/28/30/08/558283008.db2.gz NZUIQMZZPMQVRN-NRFANRHFSA-N 1 2 411.550 2.144 50 0 HEAALO COC(=O)c1ccsc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019875154 558300058 /nfs/dbraw/zinc/30/00/58/558300058.db2.gz IRTSFJOLRYDQJI-UHFFFAOYSA-N 1 2 417.487 2.020 50 0 HEAALO CN(C(=O)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1)[C@@H]1CCOC1 ZINC000020452880 558367121 /nfs/dbraw/zinc/36/71/21/558367121.db2.gz MMDKLXNWCDWNSR-MUPIXQSSSA-N 1 2 410.518 2.367 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)NC[C@H]2OCCc3ccccc32)CC1 ZINC000012373674 558390795 /nfs/dbraw/zinc/39/07/95/558390795.db2.gz GNXNBEPNFFXOFC-HXUWFJFHSA-N 1 2 412.538 2.115 50 0 HEAALO C[NH+]1CCN(C2(CNC(=O)COc3ccc4ccc(=O)oc4c3)CCCCC2)CC1 ZINC000020625034 558394636 /nfs/dbraw/zinc/39/46/36/558394636.db2.gz AQJKAESLEXQGHJ-UHFFFAOYSA-N 1 2 413.518 2.238 50 0 biogenic HEAALO CC(C)(CNC(=O)c1cn(Cc2ccccc2C(F)(F)F)nn1)[NH+]1CCOCC1 ZINC000020783231 558413148 /nfs/dbraw/zinc/41/31/48/558413148.db2.gz YTXWFJZOODYPIU-UHFFFAOYSA-N 1 2 411.428 2.186 50 0 HEAALO O=C(c1ccncc1)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020910227 558421941 /nfs/dbraw/zinc/42/19/41/558421941.db2.gz ILLLUMFITYKUJW-FQEVSTJZSA-N 1 2 408.502 2.233 50 0 HEAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)CSc1nc(N)cc(C)[nH+]1 ZINC000022089869 558463216 /nfs/dbraw/zinc/46/32/16/558463216.db2.gz UKIIGYNODFBRTB-UHFFFAOYSA-N 1 2 423.520 2.004 50 0 HEAALO CCOC(=O)C1=C(C[N@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@@H]1C ZINC000022130632 558463969 /nfs/dbraw/zinc/46/39/69/558463969.db2.gz XGGBRQDSFLZLCL-OAHLLOKOSA-N 1 2 411.506 2.439 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@@H]1C ZINC000022130632 558463970 /nfs/dbraw/zinc/46/39/70/558463970.db2.gz XGGBRQDSFLZLCL-OAHLLOKOSA-N 1 2 411.506 2.439 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1 ZINC000012791135 558465643 /nfs/dbraw/zinc/46/56/43/558465643.db2.gz JGDYLDGYCJGJPA-UHFFFAOYSA-N 1 2 417.535 2.378 50 0 HEAALO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 ZINC000004385789 558483147 /nfs/dbraw/zinc/48/31/47/558483147.db2.gz VBMHMEBXXOOSFN-AWEZNQCLSA-N 1 2 415.925 2.367 50 0 HEAALO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 ZINC000004385789 558483149 /nfs/dbraw/zinc/48/31/49/558483149.db2.gz VBMHMEBXXOOSFN-AWEZNQCLSA-N 1 2 415.925 2.367 50 0 HEAALO CCn1ncc(C[NH+]2CCN(C(=O)c3c(Br)cnn3CC)CC2)c1C ZINC000022418904 558488649 /nfs/dbraw/zinc/48/86/49/558488649.db2.gz BFPHVYFOXSCWDI-UHFFFAOYSA-N 1 2 409.332 2.148 50 0 HEAALO O=C(CCn1ncc(=O)c2ccccc21)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012993142 558497263 /nfs/dbraw/zinc/49/72/63/558497263.db2.gz OQNGUFXFJVJYIP-UHFFFAOYSA-N 1 2 418.497 2.066 50 0 HEAALO COc1ccccc1[C@@H](C)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022779131 558509772 /nfs/dbraw/zinc/50/97/72/558509772.db2.gz SMZVHDDBFPNRCZ-QGZVFWFLSA-N 1 2 411.502 2.419 50 0 HEAALO CN(Cc1ccc(F)cc1)C(=O)C[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000022782754 558510208 /nfs/dbraw/zinc/51/02/08/558510208.db2.gz WQWNAKBTZBLQAU-UHFFFAOYSA-N 1 2 416.472 2.180 50 0 HEAALO O=C(CNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1F ZINC000013071378 558511458 /nfs/dbraw/zinc/51/14/58/558511458.db2.gz HWVGIYHGMNDUBC-UHFFFAOYSA-N 1 2 424.398 2.120 50 0 HEAALO Cc1cc(C)cc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1 ZINC000022929904 558523751 /nfs/dbraw/zinc/52/37/51/558523751.db2.gz BDJBUGVYDYXJNG-BGYRXZFFSA-N 1 2 400.567 2.364 50 0 HEAALO C[C@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccccc1Cl ZINC000022931962 558524751 /nfs/dbraw/zinc/52/47/51/558524751.db2.gz RHRAVNNGXQHEOS-KRWDZBQOSA-N 1 2 406.958 2.147 50 0 HEAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 ZINC000023190988 558541842 /nfs/dbraw/zinc/54/18/42/558541842.db2.gz VDZRRWXWMRGCQX-JOCHJYFZSA-N 1 2 423.513 2.448 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c(F)c1 ZINC000023370273 558552951 /nfs/dbraw/zinc/55/29/51/558552951.db2.gz PMAIZUSIHWVQSN-HDICACEKSA-N 1 2 404.530 2.195 50 0 HEAALO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(Cl)cc1)CC(=O)N2 ZINC000013637524 558554717 /nfs/dbraw/zinc/55/47/17/558554717.db2.gz MMSUPSAFAKODDK-GFCCVEGCSA-N 1 2 402.842 2.263 50 0 HEAALO CC(C)Cn1c[nH+]cc1CNC(=O)Cn1ncc(N(C)Cc2ccccc2)cc1=O ZINC000023541787 558561326 /nfs/dbraw/zinc/56/13/26/558561326.db2.gz OTFYRLKFSAXKOX-UHFFFAOYSA-N 1 2 408.506 2.049 50 0 HEAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(C(=O)c2cccnc2)CC1 ZINC000032777527 558600722 /nfs/dbraw/zinc/60/07/22/558600722.db2.gz GKEKWIVLYPXONY-JOCHJYFZSA-N 1 2 422.529 2.124 50 0 HEAALO C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000025747457 558648764 /nfs/dbraw/zinc/64/87/64/558648764.db2.gz WWDBOGNLOYSKPO-QHCPKHFHSA-N 1 2 422.485 2.005 50 0 HEAALO O=C(CCNC(=O)c1ccco1)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000026081433 558654910 /nfs/dbraw/zinc/65/49/10/558654910.db2.gz NTPWBJVCLLQRLQ-UHFFFAOYSA-N 1 2 405.882 2.276 50 0 HEAALO COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(Cc2[nH]cc[nH+]2)C3)cc1 ZINC000014753632 558671513 /nfs/dbraw/zinc/67/15/13/558671513.db2.gz ICTRZVPRQQMCFV-UHFFFAOYSA-N 1 2 420.517 2.308 50 0 HEAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)nc(C(C)C)[nH+]1 ZINC000027545825 558674891 /nfs/dbraw/zinc/67/48/91/558674891.db2.gz RMQHSJWIORRMOA-OAHLLOKOSA-N 1 2 423.521 2.227 50 0 HEAALO COCc1c(C(=O)N2CC[NH+](C)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014951590 558681185 /nfs/dbraw/zinc/68/11/85/558681185.db2.gz QJAILLURBLKTEP-UHFFFAOYSA-N 1 2 410.453 2.002 50 0 HEAALO COc1cc(I)c(Cl)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000028835929 558705912 /nfs/dbraw/zinc/70/59/12/558705912.db2.gz URPHXYGUMSNCGQ-UHFFFAOYSA-N 1 2 424.666 2.015 50 0 HEAALO CCOC(=O)C[C@@H]1COCC[N@@H+]1Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000015961832 558764214 /nfs/dbraw/zinc/76/42/14/558764214.db2.gz VQVZEBAXPRSZOE-MRXNPFEDSA-N 1 2 419.478 2.257 50 0 HEAALO CCOC(=O)C[C@@H]1COCC[N@H+]1Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000015961832 558764216 /nfs/dbraw/zinc/76/42/16/558764216.db2.gz VQVZEBAXPRSZOE-MRXNPFEDSA-N 1 2 419.478 2.257 50 0 HEAALO COc1ccc([C@@H](NC(=O)c2ccc(CS(C)(=O)=O)cc2)c2[nH+]ccn2C)cc1 ZINC000016474475 558793125 /nfs/dbraw/zinc/79/31/25/558793125.db2.gz BEKFRZQNDAFHHQ-LJQANCHMSA-N 1 2 413.499 2.493 50 0 HEAALO Cc1nn(C)c(C)c1C[N@@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 ZINC000017082739 558814952 /nfs/dbraw/zinc/81/49/52/558814952.db2.gz KPSUDMXLDKBGFK-LLVKDONJSA-N 1 2 403.552 2.393 50 0 HEAALO Cc1nn(C)c(C)c1C[N@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 ZINC000017082739 558814953 /nfs/dbraw/zinc/81/49/53/558814953.db2.gz KPSUDMXLDKBGFK-LLVKDONJSA-N 1 2 403.552 2.393 50 0 HEAALO CC(C)NC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1N1CC[NH2+]CC1 ZINC000033121090 558878603 /nfs/dbraw/zinc/87/86/03/558878603.db2.gz LFMHJJABDYNCCY-UHFFFAOYSA-N 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Cc1nc(CCCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccccc2)sc1C ZINC000065458489 558977589 /nfs/dbraw/zinc/97/75/89/558977589.db2.gz LZGYSHYRLXJLTH-GOSISDBHSA-N 1 2 400.548 2.199 50 0 HEAALO Cc1nc(CCCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccccc2)sc1C ZINC000065458489 558977591 /nfs/dbraw/zinc/97/75/91/558977591.db2.gz LZGYSHYRLXJLTH-GOSISDBHSA-N 1 2 400.548 2.199 50 0 HEAALO O=C(COc1cccc(Cl)c1)N1CCC[N@@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097096504 558992068 /nfs/dbraw/zinc/99/20/68/558992068.db2.gz DVRFBXUFKLKNOR-LJQANCHMSA-N 1 2 405.926 2.264 50 0 HEAALO O=C(COc1cccc(Cl)c1)N1CCC[N@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097096504 558992069 /nfs/dbraw/zinc/99/20/69/558992069.db2.gz DVRFBXUFKLKNOR-LJQANCHMSA-N 1 2 405.926 2.264 50 0 HEAALO COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000033347520 559065226 /nfs/dbraw/zinc/06/52/26/559065226.db2.gz GNHUJTPFXHVBPO-OQKWZONESA-N 1 2 423.513 2.223 50 0 HEAALO CCOC(=O)N1CC[NH+](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1 ZINC000072304009 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COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@H](O)[C@H]1OC ZINC000257357119 568818082 /nfs/dbraw/zinc/81/80/82/568818082.db2.gz MDJQWFFIUHUJSB-SZWUMCDJSA-N 1 2 414.502 2.281 50 0 HEAALO COc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc1F ZINC000056997681 568822620 /nfs/dbraw/zinc/82/26/20/568822620.db2.gz FBRWSWHNDXLQCT-UHFFFAOYSA-N 1 2 411.474 2.074 50 0 HEAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414278 568833301 /nfs/dbraw/zinc/83/33/01/568833301.db2.gz MYCGFDSLFMQSER-OAQYLSRUSA-N 1 2 424.476 2.429 50 0 HEAALO CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)C1 ZINC000012520020 568840997 /nfs/dbraw/zinc/84/09/97/568840997.db2.gz SZVXWUYVSIFYMC-MRXNPFEDSA-N 1 2 420.535 2.262 50 0 HEAALO COc1ccc([C@@H](NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c2[nH+]ccn2C)cc1 ZINC000012558993 568856949 /nfs/dbraw/zinc/85/69/49/568856949.db2.gz ASMYZWATWWHJMQ-WSTZPKSXSA-N 1 2 424.501 2.200 50 0 HEAALO Cc1ccc(CNc2ncnc3sc(C(=O)N4CC[NH+](CCO)CC4)c(C)c32)o1 ZINC000299766514 568873780 /nfs/dbraw/zinc/87/37/80/568873780.db2.gz FEEYQHCDDDEULT-UHFFFAOYSA-N 1 2 415.519 2.263 50 0 HEAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[NH+]2C[C@H](C)O[C@@H](C)C2)ccc1C ZINC000012620850 568877317 /nfs/dbraw/zinc/87/73/17/568877317.db2.gz JVUCHMAVBRTZSM-ULQDDVLXSA-N 1 2 411.568 2.462 50 0 HEAALO COc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)c2c1 ZINC000058092593 568885301 /nfs/dbraw/zinc/88/53/01/568885301.db2.gz XFRWHUXADLBMJK-UHFFFAOYSA-N 1 2 422.437 2.488 50 0 HEAALO Cc1c2cc(Br)ccc2oc(=O)c1C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000084067726 568934761 /nfs/dbraw/zinc/93/47/61/568934761.db2.gz GLNINNRUDHVKGZ-NSHDSACASA-N 1 2 409.280 2.314 50 0 HEAALO CCS(=O)(=O)c1ccc2oc(CN3CC[NH+](Cc4ccccn4)CC3)nc2c1 ZINC000084811667 568960657 /nfs/dbraw/zinc/96/06/57/568960657.db2.gz KBIGOVUTIYRTPI-UHFFFAOYSA-N 1 2 400.504 2.334 50 0 HEAALO O=C1CCSc2ccc(S(=O)(=O)NCC[N@@H+]3CCc4ccccc4C3)cc2N1 ZINC000015731051 568981459 /nfs/dbraw/zinc/98/14/59/568981459.db2.gz HEGUKJXOTUKCFA-UHFFFAOYSA-N 1 2 417.556 2.458 50 0 HEAALO O=C1CCSc2ccc(S(=O)(=O)NCC[N@H+]3CCc4ccccc4C3)cc2N1 ZINC000015731051 568981460 /nfs/dbraw/zinc/98/14/60/568981460.db2.gz HEGUKJXOTUKCFA-UHFFFAOYSA-N 1 2 417.556 2.458 50 0 HEAALO COc1cc(C[N@@H+]2CCN(Cc3ccc4nonc4c3)C[C@H]2CCO)cc(OC)c1 ZINC000104418235 569008679 /nfs/dbraw/zinc/00/86/79/569008679.db2.gz STHLVWBOATWUEO-GOSISDBHSA-N 1 2 412.490 2.309 50 0 HEAALO COc1cc(C[N@H+]2CCN(Cc3ccc4nonc4c3)C[C@H]2CCO)cc(OC)c1 ZINC000104418235 569008680 /nfs/dbraw/zinc/00/86/80/569008680.db2.gz STHLVWBOATWUEO-GOSISDBHSA-N 1 2 412.490 2.309 50 0 HEAALO CN1OC[C@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000248089230 569014693 /nfs/dbraw/zinc/01/46/93/569014693.db2.gz XKUWLWHPCDOLGX-LEWJYISDSA-N 1 2 419.522 2.260 50 0 HEAALO COc1ccc([C@@H](CNC(=O)C[N@@H+]2CCC[C@@H]2C(N)=O)c2c[nH]c3ccccc32)cc1 ZINC000012911390 569021941 /nfs/dbraw/zinc/02/19/41/569021941.db2.gz QURYLMGXIKTLDF-DENIHFKCSA-N 1 2 420.513 2.374 50 0 HEAALO COc1ccc([C@@H](CNC(=O)C[N@H+]2CCC[C@@H]2C(N)=O)c2c[nH]c3ccccc32)cc1 ZINC000012911390 569021942 /nfs/dbraw/zinc/02/19/42/569021942.db2.gz QURYLMGXIKTLDF-DENIHFKCSA-N 1 2 420.513 2.374 50 0 HEAALO O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCSC[C@@H]1C[NH+]1CCOCC1 ZINC000090609271 569042386 /nfs/dbraw/zinc/04/23/86/569042386.db2.gz APLJVIALUHRNGF-IBGZPJMESA-N 1 2 410.605 2.394 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)NCCc3ncnn3C)csc2C1 ZINC000426530714 569073308 /nfs/dbraw/zinc/07/33/08/569073308.db2.gz ZJIVTZXCSUVOMB-UHFFFAOYSA-N 1 2 400.508 2.012 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)NCCc3ncnn3C)csc2C1 ZINC000426530714 569073309 /nfs/dbraw/zinc/07/33/09/569073309.db2.gz ZJIVTZXCSUVOMB-UHFFFAOYSA-N 1 2 400.508 2.012 50 0 HEAALO O=C(C[NH+]1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1)N1CCCC1 ZINC000036384639 569159640 /nfs/dbraw/zinc/15/96/40/569159640.db2.gz AVTXQSPSBVLMFP-UHFFFAOYSA-N 1 2 415.563 2.202 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+]([C@@H](C)C(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC000036446859 569185149 /nfs/dbraw/zinc/18/51/49/569185149.db2.gz KNMNPHWAXTZLMF-ZCNNSNEGSA-N 1 2 400.567 2.444 50 0 HEAALO CCNc1cc(N2CCC(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)nc[nH+]1 ZINC000065274005 569214923 /nfs/dbraw/zinc/21/49/23/569214923.db2.gz WOZDDJUWJUEQOQ-UHFFFAOYSA-N 1 2 424.553 2.044 50 0 HEAALO CCNc1cc(N2CCC(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)[nH+]cn1 ZINC000065274005 569214924 /nfs/dbraw/zinc/21/49/24/569214924.db2.gz WOZDDJUWJUEQOQ-UHFFFAOYSA-N 1 2 424.553 2.044 50 0 HEAALO CCCc1ccc(S(=O)(=O)N2CC[NH+]([C@@]3(CC)CCN(C(=O)NC)C3)CC2)cc1 ZINC000065292106 569217445 /nfs/dbraw/zinc/21/74/45/569217445.db2.gz BBCXNFISNKXORU-NRFANRHFSA-N 1 2 422.595 2.139 50 0 HEAALO COc1c(C)c[nH+]c(Cn2c(=O)c3cnc(-c4cccs4)nc3n(C)c2=O)c1C ZINC000065305608 569220450 /nfs/dbraw/zinc/22/04/50/569220450.db2.gz GYECIIFBTSEAKD-UHFFFAOYSA-N 1 2 409.471 2.287 50 0 HEAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)NC[C@H]1CCCO1 ZINC000007318302 569233409 /nfs/dbraw/zinc/23/34/09/569233409.db2.gz XQUFUEQSWZSYIY-QGZVFWFLSA-N 1 2 401.536 2.250 50 0 HEAALO CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)[N@H+]4CCC[C@H]4[C@H]3C2=O)cc1 ZINC000037238524 569241198 /nfs/dbraw/zinc/24/11/98/569241198.db2.gz DTLRGXPHNQYASR-BQJUDKOJSA-N 1 2 418.449 2.447 50 0 biogenic HEAALO CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)[N@@H+]4CCC[C@H]4[C@H]3C2=O)cc1 ZINC000037238524 569241200 /nfs/dbraw/zinc/24/12/00/569241200.db2.gz DTLRGXPHNQYASR-BQJUDKOJSA-N 1 2 418.449 2.447 50 0 biogenic HEAALO C[C@@H]1C[N@H+](Cc2cc(Cl)cc3c2OCOC3)CCN1c1nccn2cnnc12 ZINC000089939343 569269284 /nfs/dbraw/zinc/26/92/84/569269284.db2.gz YPAIPZVIMCYHIH-CYBMUJFWSA-N 1 2 400.870 2.355 50 0 HEAALO C[C@@H]1C[N@@H+](Cc2cc(Cl)cc3c2OCOC3)CCN1c1nccn2cnnc12 ZINC000089939343 569269285 /nfs/dbraw/zinc/26/92/85/569269285.db2.gz YPAIPZVIMCYHIH-CYBMUJFWSA-N 1 2 400.870 2.355 50 0 HEAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccnc(OCC2CCOCC2)c1 ZINC000253401685 569365667 /nfs/dbraw/zinc/36/56/67/569365667.db2.gz NKPSSCSWGQWCPS-UHFFFAOYSA-N 1 2 412.490 2.049 50 0 HEAALO C[C@@H](C(=O)NC(=O)NC1CC1)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027774036 569394013 /nfs/dbraw/zinc/39/40/13/569394013.db2.gz MDCHXQUOTXVTEQ-ZDUSSCGKSA-N 1 2 414.428 2.080 50 0 HEAALO C[C@@H](C(=O)NC(=O)NC1CC1)[NH+]1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027774036 569394015 /nfs/dbraw/zinc/39/40/15/569394015.db2.gz MDCHXQUOTXVTEQ-ZDUSSCGKSA-N 1 2 414.428 2.080 50 0 HEAALO CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(C)cc2)cc1 ZINC000013372039 569413102 /nfs/dbraw/zinc/41/31/02/569413102.db2.gz VOLNNEPYDBHYTR-PMACEKPBSA-N 1 2 423.556 2.123 50 0 HEAALO O=C(NC1CC1)C(=O)N1CC[NH+](CCSc2ccnc3cc(Cl)ccc32)CC1 ZINC000079025931 569424897 /nfs/dbraw/zinc/42/48/97/569424897.db2.gz RJKQDKDKAGCCMK-UHFFFAOYSA-N 1 2 418.950 2.403 50 0 HEAALO COc1ccc(CC(=O)N2CCN(c3ccc(C4=[NH+]NC(=O)C[C@@H]4C)cc3)CC2)cc1 ZINC000008578313 571082411 /nfs/dbraw/zinc/08/24/11/571082411.db2.gz KIGLPDJVEPXAAN-KRWDZBQOSA-N 1 2 420.513 2.447 50 0 HEAALO CC1=[NH+]N(C)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 ZINC000008725061 571107938 /nfs/dbraw/zinc/10/79/38/571107938.db2.gz DHYQMTXXXOZJIL-UHFFFAOYSA-N 1 2 407.261 2.078 50 0 HEAALO O=C(CN1CC[NH+](CCOc2cccc(Br)c2)CC1)N1CCCCC1 ZINC000040013677 571138782 /nfs/dbraw/zinc/13/87/82/571138782.db2.gz KZNKLYHRCRAOLY-UHFFFAOYSA-N 1 2 410.356 2.458 50 0 HEAALO O=C(C[NH+]1CCN(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1)N1CCCC1 ZINC000040104644 571165655 /nfs/dbraw/zinc/16/56/55/571165655.db2.gz ZNBSVWPKGDDHMT-UHFFFAOYSA-N 1 2 400.401 2.357 50 0 HEAALO C[C@H](Cn1cc[nH+]c1)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000040154175 571201512 /nfs/dbraw/zinc/20/15/12/571201512.db2.gz DZKODCNDIRXWTJ-CQSZACIVSA-N 1 2 404.517 2.493 50 0 HEAALO Cc1cc(NC(=O)[C@H](C)[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 ZINC000009050177 571216046 /nfs/dbraw/zinc/21/60/46/571216046.db2.gz PBQBBMBSEVZZJE-ZDUSSCGKSA-N 1 2 400.435 2.389 50 0 HEAALO Cc1cc(N2CCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)nc(C(C)C)[nH+]1 ZINC000069929555 571250184 /nfs/dbraw/zinc/25/01/84/571250184.db2.gz RVLLDQNDMMZQHV-UHFFFAOYSA-N 1 2 414.535 2.243 50 0 HEAALO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)N1CCC(C(=O)c2ccccc2)CC1 ZINC000069950136 571250984 /nfs/dbraw/zinc/25/09/84/571250984.db2.gz CYMCRIKGZFPMHE-RTWAWAEBSA-N 1 2 415.534 2.028 50 0 HEAALO O=C(C[NH+]1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1)N1CCCCC1 ZINC000070017066 571254429 /nfs/dbraw/zinc/25/44/29/571254429.db2.gz XSHOHYQWBZWQSC-UHFFFAOYSA-N 1 2 423.496 2.065 50 0 HEAALO COc1ccc(CNC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1 ZINC000009526748 571266013 /nfs/dbraw/zinc/26/60/13/571266013.db2.gz SCXTUCDRRRWVIK-UHFFFAOYSA-N 1 2 420.513 2.031 50 0 HEAALO COc1ccc(S(=O)(=O)N2CCOc3ccc(C[NH+]4CCOCC4)cc3C2)cc1 ZINC000581820057 1078789942 /nfs/dbraw/zinc/78/99/42/1078789942.db2.gz XKMYXBKDZAPZKZ-UHFFFAOYSA-N 1 2 418.515 2.111 50 0 HEAALO Cc1cc(N2CCN(C(=O)CN3c4ccccc4OCCC3=O)CC2)nc(C(C)C)[nH+]1 ZINC000008324868 132329459 /nfs/dbraw/zinc/32/94/59/132329459.db2.gz VBPQPVJTDJMOIU-UHFFFAOYSA-N 1 2 423.517 2.373 50 0 HEAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)Nc1cccc(I)c1 ZINC000009245339 132337515 /nfs/dbraw/zinc/33/75/15/132337515.db2.gz SXPCNPKUXKZLNS-UHFFFAOYSA-N 1 2 422.270 2.447 50 0 HEAALO CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000010718695 132346299 /nfs/dbraw/zinc/34/62/99/132346299.db2.gz ZPCBLMLZUZUDBZ-DYESRHJHSA-N 1 2 410.518 2.379 50 0 HEAALO CC1(C)[C@@]2(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC[C@]1(C)C(=O)O2 ZINC000020572765 520645922 /nfs/dbraw/zinc/64/59/22/520645922.db2.gz BNANOFNJKOWXHE-YADHBBJMSA-N 1 2 400.475 2.181 50 0 HEAALO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020574900 521384265 /nfs/dbraw/zinc/38/42/65/521384265.db2.gz OKPCTUBZBVTAKL-UHFFFAOYSA-N 1 2 405.520 2.315 50 0 HEAALO CCN1CC[NH+](C2(C(=O)N(C)CCc3c(C)n[nH]c3C)Cc3ccccc3C2)CC1 ZINC000020537523 521671865 /nfs/dbraw/zinc/67/18/65/521671865.db2.gz CXSSHDPELZTJMF-UHFFFAOYSA-N 1 2 409.578 2.203 50 0 HEAALO COc1cc(OC)cc([C@H](NC(=O)CNC(=O)c2ccccc2C)c2[nH+]ccn2C)c1 ZINC000032843506 522882703 /nfs/dbraw/zinc/88/27/03/522882703.db2.gz ZRMZFKUWSFOUIG-NRFANRHFSA-N 1 2 422.485 2.381 50 0 HEAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)N1CCNC1=O)CC2 ZINC000036387042 523043302 /nfs/dbraw/zinc/04/33/02/523043302.db2.gz LINKIYFKXIOXIF-IBGZPJMESA-N 1 2 401.488 2.265 50 0 HEAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)N1CCNC1=O)CC2 ZINC000036387042 523043313 /nfs/dbraw/zinc/04/33/13/523043313.db2.gz LINKIYFKXIOXIF-IBGZPJMESA-N 1 2 401.488 2.265 50 0 HEAALO CCNC(=O)N1CCc2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N(C)CC)c2C1 ZINC000034676903 557364215 /nfs/dbraw/zinc/36/42/15/557364215.db2.gz ACVXKPNGMACXEF-UHFFFAOYSA-N 1 2 423.565 2.347 50 0 HEAALO Cc1cc(C)cc(C(=O)N2CCc3n[nH]c(C(=O)N4CC[NH+](C(C)C)CC4)c3C2)c1 ZINC000034797371 557472355 /nfs/dbraw/zinc/47/23/55/557472355.db2.gz VVGWYFIKITVKDM-UHFFFAOYSA-N 1 2 409.534 2.391 50 0 HEAALO COc1cc(S(=O)(=O)NCCCn2cc[nH+]c2)c(OC)cc1Br ZINC000007425018 557741281 /nfs/dbraw/zinc/74/12/81/557741281.db2.gz MQVOHMCNKWURCR-UHFFFAOYSA-N 1 2 404.286 2.031 50 0 HEAALO COc1cc(C)c(C[NH+]2CCN(C[C@H](O)COCc3ccco3)CC2)cc1OC ZINC000022780507 557819622 /nfs/dbraw/zinc/81/96/22/557819622.db2.gz VLGYPDQBRMZTFZ-IBGZPJMESA-N 1 2 404.507 2.301 50 0 HEAALO CC(C)[C@@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022849478 557838808 /nfs/dbraw/zinc/83/88/08/557838808.db2.gz JZWADTNMRUZMGT-HSZRJFAPSA-N 1 2 418.557 2.269 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)N(C)CC[C@@H](O)c2ccccc2)CC1 ZINC000011707705 558270841 /nfs/dbraw/zinc/27/08/41/558270841.db2.gz VYHOAWNQWWOACD-HXUWFJFHSA-N 1 2 414.554 2.267 50 0 HEAALO CC(C)N(CCO)C(=O)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000019838756 558293257 /nfs/dbraw/zinc/29/32/57/558293257.db2.gz BMRIHANOONIPGK-RMKNXTFCSA-N 1 2 412.534 2.349 50 0 HEAALO CCN1CC[NH+](C2(C(=O)NCCCn3nc(C)cc3C)Cc3ccccc3C2)CC1 ZINC000020167983 558343091 /nfs/dbraw/zinc/34/30/91/558343091.db2.gz WKRBGDVNMRAURU-UHFFFAOYSA-N 1 2 409.578 2.181 50 0 HEAALO COc1ccc2[nH]c(CCNC(=O)CC[C@]3(Cc4ccco4)CCC(=O)N3)[nH+]c2c1 ZINC000012218233 558354548 /nfs/dbraw/zinc/35/45/48/558354548.db2.gz UKCVUTOQXRRIPE-JOCHJYFZSA-N 1 2 410.474 2.495 50 0 HEAALO O=C(Cc1n[nH]c(=O)[nH]1)N1CCC([C@H]2CC[N@@H+](Cc3ccc(Cl)cc3)C2)CC1 ZINC000020352052 558356881 /nfs/dbraw/zinc/35/68/81/558356881.db2.gz CDPWCPFOJKPIRF-INIZCTEOSA-N 1 2 403.914 2.055 50 0 HEAALO O=C(Cc1n[nH]c(=O)[nH]1)N1CCC([C@H]2CC[N@H+](Cc3ccc(Cl)cc3)C2)CC1 ZINC000020352052 558356883 /nfs/dbraw/zinc/35/68/83/558356883.db2.gz CDPWCPFOJKPIRF-INIZCTEOSA-N 1 2 403.914 2.055 50 0 HEAALO CN(C(=O)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1)[C@H]1CCOC1 ZINC000020452882 558367048 /nfs/dbraw/zinc/36/70/48/558367048.db2.gz MMDKLXNWCDWNSR-FKIZTMCRSA-N 1 2 410.518 2.367 50 0 HEAALO CC(C)(C)C(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000012381230 558393338 /nfs/dbraw/zinc/39/33/38/558393338.db2.gz WJXKOUKYHNBZJX-UHFFFAOYSA-N 1 2 415.534 2.344 50 0 HEAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@@H](CCC(=O)N2CCOCC2)C1 ZINC000012431739 558406227 /nfs/dbraw/zinc/40/62/27/558406227.db2.gz GNPKJMSAPWPGIX-SFHVURJKSA-N 1 2 403.523 2.209 50 0 HEAALO Cc1ccccc1-n1cc(CN(C)C(=O)Cn2nnnc2C[NH+]2CCC(C)CC2)cn1 ZINC000012439679 558410978 /nfs/dbraw/zinc/41/09/78/558410978.db2.gz ODWGQGXYKQHSHU-UHFFFAOYSA-N 1 2 422.537 2.058 50 0 HEAALO C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022039587 558459510 /nfs/dbraw/zinc/45/95/10/558459510.db2.gz UTYWLAWIPRQGRK-HNNXBMFYSA-N 1 2 411.458 2.289 50 0 HEAALO CC(C)[C@@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccccc1 ZINC000022849474 558516483 /nfs/dbraw/zinc/51/64/83/558516483.db2.gz NOKOLKYBJWZSIG-HSZRJFAPSA-N 1 2 400.567 2.130 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1F ZINC000022929649 558523754 /nfs/dbraw/zinc/52/37/54/558523754.db2.gz ZAOBPRUSHUMDPY-IRXDYDNUSA-N 1 2 404.530 2.195 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1cccc2nsnc21 ZINC000023092548 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/nfs/dbraw/zinc/77/76/37/558777637.db2.gz RNVQEYWEGXJTJB-KRWDZBQOSA-N 1 2 411.543 2.023 50 0 HEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)CC1 ZINC000035358130 558790638 /nfs/dbraw/zinc/79/06/38/558790638.db2.gz XNCYNRZMVXHQPJ-UHFFFAOYSA-N 1 2 403.504 2.274 50 0 HEAALO c1cc2c(cc1-n1nnnc1C1([NH+]3CCOCC3)C3CC4CC(C3)CC1C4)OCCO2 ZINC000035606476 558794159 /nfs/dbraw/zinc/79/41/59/558794159.db2.gz HKMQFPWQFLIOLU-UHFFFAOYSA-N 1 2 423.517 2.417 50 0 HEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)CC1 ZINC000035775324 558795096 /nfs/dbraw/zinc/79/50/96/558795096.db2.gz FHJIYCSQTLXYGQ-UHFFFAOYSA-N 1 2 409.552 2.038 50 0 HEAALO COc1ccc(C(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)cc1OC ZINC000038528417 558811979 /nfs/dbraw/zinc/81/19/79/558811979.db2.gz KLCRSHXACUCRQR-UHFFFAOYSA-N 1 2 411.506 2.447 50 0 HEAALO COc1ccc(C(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)cc1OC ZINC000038528417 558811981 /nfs/dbraw/zinc/81/19/81/558811981.db2.gz KLCRSHXACUCRQR-UHFFFAOYSA-N 1 2 411.506 2.447 50 0 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50 0 HEAALO COc1cccc(COc2c[nH]c(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2=O)c1 ZINC000012169349 560890710 /nfs/dbraw/zinc/89/07/10/560890710.db2.gz VUJIKWUKZIVDSN-UHFFFAOYSA-N 1 2 420.469 2.320 50 0 HEAALO Cc1noc(C)c1CC(=O)Nc1nc(C(=O)NCc2ccc[nH+]c2N2CCCC2)co1 ZINC000211073282 560894285 /nfs/dbraw/zinc/89/42/85/560894285.db2.gz LKAVDMDRVOHNFJ-UHFFFAOYSA-N 1 2 424.461 2.386 50 0 HEAALO O=C(NCCn1nc(-c2ccco2)n(C2CC2)c1=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000211074058 560894317 /nfs/dbraw/zinc/89/43/17/560894317.db2.gz HBPBAMHIBZBNRU-UHFFFAOYSA-N 1 2 418.457 2.315 50 0 HEAALO O=C(CCn1nnc2ccccc2c1=O)NCc1ccc(N2CCCCCC2)[nH+]c1 ZINC000048253039 568434410 /nfs/dbraw/zinc/43/44/10/568434410.db2.gz SSSXRKYXRGAOGJ-UHFFFAOYSA-N 1 2 406.490 2.273 50 0 HEAALO CN(C)c1[nH+]cccc1CNC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 ZINC000048253751 568434574 /nfs/dbraw/zinc/43/45/74/568434574.db2.gz MTJUDSJXHMGZJZ-UHFFFAOYSA-N 1 2 417.473 2.327 50 0 HEAALO Cc1oc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000048354495 568441037 /nfs/dbraw/zinc/44/10/37/568441037.db2.gz SYCUKXNOCOSEIZ-UHFFFAOYSA-N 1 2 423.560 2.392 50 0 HEAALO CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CC1 ZINC000021043532 568461078 /nfs/dbraw/zinc/46/10/78/568461078.db2.gz NULAVYZCDOSDGP-UHFFFAOYSA-N 1 2 404.511 2.182 50 0 HEAALO Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)[N@@H+]2CCc3ccccc3C2)no1 ZINC000021155491 568462187 /nfs/dbraw/zinc/46/21/87/568462187.db2.gz XQYVCRQTKDWIHX-IBGZPJMESA-N 1 2 407.474 2.176 50 0 HEAALO Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)[N@H+]2CCc3ccccc3C2)no1 ZINC000021155491 568462188 /nfs/dbraw/zinc/46/21/88/568462188.db2.gz XQYVCRQTKDWIHX-IBGZPJMESA-N 1 2 407.474 2.176 50 0 HEAALO CN(Cc1c[nH+]c2ccccn12)C(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C ZINC000223031962 568534907 /nfs/dbraw/zinc/53/49/07/568534907.db2.gz GHHKCMXPXGNIEA-KRWDZBQOSA-N 1 2 404.474 2.064 50 0 HEAALO O=C(NCc1ccc(OC(F)(F)F)cc1)C1CN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000390828919 568591777 /nfs/dbraw/zinc/59/17/77/568591777.db2.gz VIWSXBXCGMHAKD-UHFFFAOYSA-N 1 2 418.379 2.314 50 0 HEAALO COc1cccc(-c2nc(CSCC(=O)NCC[NH+]3CCOCC3)c(C)o2)c1 ZINC000020241065 568595921 /nfs/dbraw/zinc/59/59/21/568595921.db2.gz WTNRLSPHAVZALB-UHFFFAOYSA-N 1 2 405.520 2.340 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1 ZINC000020404780 568604749 /nfs/dbraw/zinc/60/47/49/568604749.db2.gz RJVMXSXELVJJOP-UHFFFAOYSA-N 1 2 410.301 2.265 50 0 HEAALO COC(=O)C[C@@](C)([NH2+]CC(=O)N[C@H](C)c1cc(OC)ccc1OC)c1ccccn1 ZINC000225423114 568636667 /nfs/dbraw/zinc/63/66/67/568636667.db2.gz XLUMFHAVYYDZLC-IVZQSRNASA-N 1 2 415.490 2.344 50 0 HEAALO O=c1[nH]c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccccc1 ZINC000020611543 568637244 /nfs/dbraw/zinc/63/72/44/568637244.db2.gz IGHWPCUWJLETAV-FQEVSTJZSA-N 1 2 402.454 2.201 50 0 biogenic HEAALO O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000020611543 568637246 /nfs/dbraw/zinc/63/72/46/568637246.db2.gz IGHWPCUWJLETAV-FQEVSTJZSA-N 1 2 402.454 2.201 50 0 biogenic HEAALO COc1ccc(OC)c([C@@H](C)NC(=O)C[NH2+][C@@H](c2nnc3n2CCC3)C(C)C)c1 ZINC000095941301 568662093 /nfs/dbraw/zinc/66/20/93/568662093.db2.gz ZFOUMNKUMDRYPM-JLTOFOAXSA-N 1 2 401.511 2.406 50 0 HEAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1C ZINC000021089546 568663906 /nfs/dbraw/zinc/66/39/06/568663906.db2.gz FLMNJVMGSAPQMF-UHFFFAOYSA-N 1 2 422.504 2.470 50 0 biogenic HEAALO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC[C@@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225721462 568668009 /nfs/dbraw/zinc/66/80/09/568668009.db2.gz BHXLFSGSMDTHAH-MRXNPFEDSA-N 1 2 421.501 2.019 50 0 HEAALO Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2 ZINC000096003925 568682102 /nfs/dbraw/zinc/68/21/02/568682102.db2.gz ZZSSGWALAKDYLA-OAHLLOKOSA-N 1 2 415.925 2.259 50 0 HEAALO Cc1[nH]c2c([nH+]1)C[C@H](C(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)CC2 ZINC000096003925 568682105 /nfs/dbraw/zinc/68/21/05/568682105.db2.gz ZZSSGWALAKDYLA-OAHLLOKOSA-N 1 2 415.925 2.259 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)NCCNC(=O)C(C)C)csc2C1 ZINC000426641290 568724183 /nfs/dbraw/zinc/72/41/83/568724183.db2.gz AFNNIKIYFLZNBI-UHFFFAOYSA-N 1 2 404.536 2.413 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)NCCNC(=O)C(C)C)csc2C1 ZINC000426641290 568724186 /nfs/dbraw/zinc/72/41/86/568724186.db2.gz AFNNIKIYFLZNBI-UHFFFAOYSA-N 1 2 404.536 2.413 50 0 HEAALO CC(=O)c1cccc(OC[C@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022449886 568768169 /nfs/dbraw/zinc/76/81/69/568768169.db2.gz OVVISLBXMALKAZ-HXUWFJFHSA-N 1 2 412.486 2.175 50 0 HEAALO CC(=O)c1cccc(OC[C@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022449886 568768171 /nfs/dbraw/zinc/76/81/71/568768171.db2.gz OVVISLBXMALKAZ-HXUWFJFHSA-N 1 2 412.486 2.175 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@@H]2C[C@@H](O)[C@H]1OC ZINC000257357118 568818033 /nfs/dbraw/zinc/81/80/33/568818033.db2.gz MDJQWFFIUHUJSB-BHGFHQMCSA-N 1 2 414.502 2.281 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@@H](O)[C@H]1OC ZINC000257357118 568818035 /nfs/dbraw/zinc/81/80/35/568818035.db2.gz MDJQWFFIUHUJSB-BHGFHQMCSA-N 1 2 414.502 2.281 50 0 HEAALO COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000057363885 568829363 /nfs/dbraw/zinc/82/93/63/568829363.db2.gz WMDMXLXBHLFTQM-UHFFFAOYSA-N 1 2 411.458 2.021 50 0 HEAALO CCCC[N@H+](C)CCNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002975305 568832383 /nfs/dbraw/zinc/83/23/83/568832383.db2.gz HCQOMTALIDAXKF-UHFFFAOYSA-N 1 2 406.508 2.026 50 0 HEAALO CCCC[N@@H+](C)CCNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002975305 568832386 /nfs/dbraw/zinc/83/23/86/568832386.db2.gz HCQOMTALIDAXKF-UHFFFAOYSA-N 1 2 406.508 2.026 50 0 HEAALO Cn1ncc2c1nc[nH+]c2N1CCN(c2nn3cc(-c4ccccc4)nc3s2)CC1 ZINC000012535872 568845663 /nfs/dbraw/zinc/84/56/63/568845663.db2.gz PMYMWZNBJJFKRG-UHFFFAOYSA-N 1 2 417.502 2.461 50 0 HEAALO O=C(CSc1nnc(-c2ccc[nH]2)o1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012553399 568854530 /nfs/dbraw/zinc/85/45/30/568854530.db2.gz CKQGAIIXHJAMIP-UHFFFAOYSA-N 1 2 413.503 2.305 50 0 HEAALO O=C(Nc1ccccc1OCC[NH+]1CCOCC1)[C@@H]1CCCN(c2ncccn2)C1 ZINC000263588340 568883736 /nfs/dbraw/zinc/88/37/36/568883736.db2.gz SBIQCZYYXQMFEC-GOSISDBHSA-N 1 2 411.506 2.043 50 0 HEAALO Cc1c2cc(Br)ccc2oc(=O)c1C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000084067725 568934918 /nfs/dbraw/zinc/93/49/18/568934918.db2.gz GLNINNRUDHVKGZ-LLVKDONJSA-N 1 2 409.280 2.314 50 0 HEAALO Cc1[nH+]c2ccccc2n1CCNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O ZINC000084290480 568945772 /nfs/dbraw/zinc/94/57/72/568945772.db2.gz LNKMNALSIOQFTE-UHFFFAOYSA-N 1 2 407.517 2.264 50 0 HEAALO O=C(C[NH+]1CCC(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)CC1)Nc1ccccc1 ZINC000012762966 568946655 /nfs/dbraw/zinc/94/66/55/568946655.db2.gz GWZBSMBNFJSHGY-LJQANCHMSA-N 1 2 406.486 2.332 50 0 HEAALO COc1ccc2c(c1)C[C@H](C(=O)NCC[NH+]1CCN(c3ccccc3F)CC1)CO2 ZINC000059560460 568959601 /nfs/dbraw/zinc/95/96/01/568959601.db2.gz IWXGYLNTYKUXBD-SFHVURJKSA-N 1 2 413.493 2.324 50 0 HEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000008135924 568977005 /nfs/dbraw/zinc/97/70/05/568977005.db2.gz BBGKJGAOMZQILQ-UHFFFAOYSA-N 1 2 419.485 2.018 50 0 HEAALO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCC[C@@H](C)[NH+]1CCOCC1 ZINC000015731260 568981894 /nfs/dbraw/zinc/98/18/94/568981894.db2.gz GZWMLPJRGLLNPS-CQSZACIVSA-N 1 2 423.535 2.356 50 0 HEAALO CC(=O)c1ccccc1OC[C@H](O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020419509 569008041 /nfs/dbraw/zinc/00/80/41/569008041.db2.gz LANYUDUQVZLYIQ-LJQANCHMSA-N 1 2 412.486 2.175 50 0 HEAALO CC(=O)c1ccccc1OC[C@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020419509 569008042 /nfs/dbraw/zinc/00/80/42/569008042.db2.gz LANYUDUQVZLYIQ-LJQANCHMSA-N 1 2 412.486 2.175 50 0 HEAALO COc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 ZINC000012848651 569010309 /nfs/dbraw/zinc/01/03/09/569010309.db2.gz CMDSLLKQQVASRX-UHFFFAOYSA-N 1 2 408.458 2.398 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)NCc3ccccc3C)CC2)cc1 ZINC000012857602 569011289 /nfs/dbraw/zinc/01/12/89/569011289.db2.gz UZPZRWBJMZBVTM-UHFFFAOYSA-N 1 2 415.559 2.316 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)NCc3ccccc3C)CC2)cc1 ZINC000012857602 569011290 /nfs/dbraw/zinc/01/12/90/569011290.db2.gz UZPZRWBJMZBVTM-UHFFFAOYSA-N 1 2 415.559 2.316 50 0 HEAALO CC(C)CCNC(=O)NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012868419 569012301 /nfs/dbraw/zinc/01/23/01/569012301.db2.gz YSCJGXQCUZLEEU-UHFFFAOYSA-N 1 2 417.506 2.224 50 0 HEAALO COc1ccc([C@H](CNC(=O)C[N@@H+]2CCC[C@@H]2C(N)=O)c2c[nH]c3ccccc32)cc1 ZINC000012911395 569021956 /nfs/dbraw/zinc/02/19/56/569021956.db2.gz QURYLMGXIKTLDF-SIKLNZKXSA-N 1 2 420.513 2.374 50 0 HEAALO COc1ccc([C@H](CNC(=O)C[N@H+]2CCC[C@@H]2C(N)=O)c2c[nH]c3ccccc32)cc1 ZINC000012911395 569021957 /nfs/dbraw/zinc/02/19/57/569021957.db2.gz QURYLMGXIKTLDF-SIKLNZKXSA-N 1 2 420.513 2.374 50 0 HEAALO O=C(c1nc(-c2ccccc2)n(-c2cccc(Cl)c2)n1)N1CC[NH+](CCO)CC1 ZINC000035476193 569038492 /nfs/dbraw/zinc/03/84/92/569038492.db2.gz AAZNTLZITKHNTB-UHFFFAOYSA-N 1 2 411.893 2.338 50 0 HEAALO Cc1ccc(C(=O)NCC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1C ZINC000013013528 569050901 /nfs/dbraw/zinc/05/09/01/569050901.db2.gz HSJPZLUFDBEXEJ-GOSISDBHSA-N 1 2 401.532 2.284 50 0 HEAALO O=C(NCc1cn2ccccc2[nH+]1)c1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](O)CC1 ZINC000244724388 569055129 /nfs/dbraw/zinc/05/51/29/569055129.db2.gz MSXGDKJURBWXKJ-QAQDUYKDSA-N 1 2 405.458 2.383 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N[C@H](C)Cn3cncn3)csc2C1 ZINC000426444775 569073059 /nfs/dbraw/zinc/07/30/59/569073059.db2.gz YNTJLQWSIIPJNS-GFCCVEGCSA-N 1 2 400.508 2.321 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N[C@H](C)Cn3cncn3)csc2C1 ZINC000426444775 569073060 /nfs/dbraw/zinc/07/30/60/569073060.db2.gz YNTJLQWSIIPJNS-GFCCVEGCSA-N 1 2 400.508 2.321 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCN(C)C(=O)[C@@H]3C)csc2C1 ZINC000426726956 569073967 /nfs/dbraw/zinc/07/39/67/569073967.db2.gz VTXRCOQFLZFNBT-ZDUSSCGKSA-N 1 2 402.520 2.214 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCN(C)C(=O)[C@@H]3C)csc2C1 ZINC000426726956 569073968 /nfs/dbraw/zinc/07/39/68/569073968.db2.gz VTXRCOQFLZFNBT-ZDUSSCGKSA-N 1 2 402.520 2.214 50 0 HEAALO CC[C@H](C)N1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 ZINC000036024512 569077615 /nfs/dbraw/zinc/07/76/15/569077615.db2.gz LKCHJZQDSXPQBX-QFBILLFUSA-N 1 2 423.579 2.431 50 0 HEAALO C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(Cc2ccco2)C1=O ZINC000036024658 569077626 /nfs/dbraw/zinc/07/76/26/569077626.db2.gz DFVQEBYBHUYUKS-AWEZNQCLSA-N 1 2 423.922 2.434 50 0 HEAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccccc3)CC2)N(CC2CC2)C1=O ZINC000036038460 569080536 /nfs/dbraw/zinc/08/05/36/569080536.db2.gz XLJNVDIVMIEROR-IBGZPJMESA-N 1 2 405.564 2.424 50 0 HEAALO CCOC[C@H](O)C[N@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206854 569109618 /nfs/dbraw/zinc/10/96/18/569109618.db2.gz ZTNNAVDSGDODGQ-CYBMUJFWSA-N 1 2 411.524 2.078 50 0 HEAALO CCOC[C@H](O)C[N@@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206854 569109619 /nfs/dbraw/zinc/10/96/19/569109619.db2.gz ZTNNAVDSGDODGQ-CYBMUJFWSA-N 1 2 411.524 2.078 50 0 HEAALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O ZINC000006904188 569178186 /nfs/dbraw/zinc/17/81/86/569178186.db2.gz FEGRSNLBXHPJRH-GXDHUFHOSA-N 1 2 407.352 2.118 50 0 HEAALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1ccc3c(c1)OCO3)C2 ZINC000065265773 569212928 /nfs/dbraw/zinc/21/29/28/569212928.db2.gz DDBOBGWENYOBIK-HSZRJFAPSA-N 1 2 422.485 2.069 50 0 HEAALO CC[C@]1([NH+]2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292137 569217845 /nfs/dbraw/zinc/21/78/45/569217845.db2.gz ORBUIWKZFHKFJQ-SFHVURJKSA-N 1 2 417.934 2.051 50 0 HEAALO O=c1[nH]c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccc(F)cc1 ZINC000002130076 569286511 /nfs/dbraw/zinc/28/65/11/569286511.db2.gz SQJFGFRYTXTCLK-HXUWFJFHSA-N 1 2 420.444 2.340 50 0 biogenic HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1O ZINC000002130324 569287199 /nfs/dbraw/zinc/28/71/99/569287199.db2.gz ZJAOOEFPTNWAPN-IBGZPJMESA-N 1 2 422.416 2.096 50 0 biogenic HEAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cccnc1O[C@H]1CCSC1 ZINC000252479603 569288794 /nfs/dbraw/zinc/28/87/94/569288794.db2.gz BIKYLRAXGHWKCQ-INIZCTEOSA-N 1 2 400.504 2.128 50 0 HEAALO O=C(CC[NH2+][C@@H](c1cnn[nH]1)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 ZINC000252485116 569289179 /nfs/dbraw/zinc/28/91/79/569289179.db2.gz GNQQMAOZMLRHJO-JOCHJYFZSA-N 1 2 408.481 2.362 50 0 HEAALO C[C@H](C(=O)OC(C)(C)C)[N@@H+]1CCC[C@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000252674776 569319530 /nfs/dbraw/zinc/31/95/30/569319530.db2.gz SNDKSZWBFBQEFB-WBVHZDCISA-N 1 2 411.543 2.118 50 0 HEAALO C[C@H](C(=O)OC(C)(C)C)[N@H+]1CCC[C@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000252674776 569319531 /nfs/dbraw/zinc/31/95/31/569319531.db2.gz SNDKSZWBFBQEFB-WBVHZDCISA-N 1 2 411.543 2.118 50 0 HEAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccoc1)[NH+]1CCSCC1 ZINC000253394525 569365159 /nfs/dbraw/zinc/36/51/59/569365159.db2.gz BFZBMPLETKWQOA-KRWDZBQOSA-N 1 2 407.923 2.456 50 0 HEAALO COc1cc(Br)c(C[NH2+][C@@H]2CCCN(c3nccn(C)c3=O)C2)cc1O ZINC000253429902 569368627 /nfs/dbraw/zinc/36/86/27/569368627.db2.gz HCSKCALYXBJPSB-CYBMUJFWSA-N 1 2 423.311 2.016 50 0 HEAALO Cn1cc[nH+]c1[C@H](NC(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O)c1ccccc1 ZINC000253406980 569388918 /nfs/dbraw/zinc/38/89/18/569388918.db2.gz JKNYPYNIXJZJSB-PKOBYXMFSA-N 1 2 403.442 2.141 50 0 HEAALO Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccccc2F)ccc1F ZINC000013371823 569413023 /nfs/dbraw/zinc/41/30/23/569413023.db2.gz KCQBCZRGISANEP-ROUUACIJSA-N 1 2 415.483 2.002 50 0 HEAALO C[N@H+](CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 ZINC000078947742 569421838 /nfs/dbraw/zinc/42/18/38/569421838.db2.gz IUALBJSYERBZKF-SFTDATJTSA-N 1 2 416.543 2.262 50 0 HEAALO C[N@@H+](CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 ZINC000078947742 569421839 /nfs/dbraw/zinc/42/18/39/569421839.db2.gz IUALBJSYERBZKF-SFTDATJTSA-N 1 2 416.543 2.262 50 0 HEAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1cccc(F)c1 ZINC000008769273 571116666 /nfs/dbraw/zinc/11/66/66/571116666.db2.gz NKWMFSBWLQZEHC-UHFFFAOYSA-N 1 2 410.449 2.351 50 0 HEAALO COc1cc2c(cc1OC)C[N@H+](CCNS(=O)(=O)c1ccc(F)cc1C)CC2 ZINC000040149888 571197202 /nfs/dbraw/zinc/19/72/02/571197202.db2.gz ACHLCCNSOPHHLR-UHFFFAOYSA-N 1 2 408.495 2.488 50 0 HEAALO COc1cc2c(cc1OC)C[N@@H+](CCNS(=O)(=O)c1ccc(F)cc1C)CC2 ZINC000040149888 571197204 /nfs/dbraw/zinc/19/72/04/571197204.db2.gz ACHLCCNSOPHHLR-UHFFFAOYSA-N 1 2 408.495 2.488 50 0 HEAALO COc1ccccc1NC(=O)Cc1noc(C[N@@H+]2CCC[C@H](c3ccncn3)C2)n1 ZINC000070038855 571254935 /nfs/dbraw/zinc/25/49/35/571254935.db2.gz APRBPPQKDNDFBQ-HNNXBMFYSA-N 1 2 408.462 2.429 50 0 HEAALO COc1ccccc1NC(=O)Cc1noc(C[N@H+]2CCC[C@H](c3ccncn3)C2)n1 ZINC000070038855 571254937 /nfs/dbraw/zinc/25/49/37/571254937.db2.gz APRBPPQKDNDFBQ-HNNXBMFYSA-N 1 2 408.462 2.429 50 0 HEAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009512967 571264438 /nfs/dbraw/zinc/26/44/38/571264438.db2.gz GMEIALLYLWAJDH-UHFFFAOYSA-N 1 2 420.922 2.138 50 0 HEAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2)Nc1ccc(F)c(F)c1 ZINC000009526829 571265995 /nfs/dbraw/zinc/26/59/95/571265995.db2.gz RCIDICDCKHQZKQ-UHFFFAOYSA-N 1 2 416.403 2.454 50 0 HEAALO COc1ccccc1NC(=O)C[NH+]1CCC2(CC1)N=C(c1cccc(C)c1)C(=O)N2 ZINC000009526929 571266125 /nfs/dbraw/zinc/26/61/25/571266125.db2.gz RPLZDBGYZPGCTD-UHFFFAOYSA-N 1 2 406.486 2.353 50 0 biogenic HEAALO COc1cc(NC(=O)N2CC[NH+](CCn3nc(C)cc3C)CC2)cc(OC)c1OC ZINC000077190864 571312204 /nfs/dbraw/zinc/31/22/04/571312204.db2.gz OOHCTFWJMNASOR-UHFFFAOYSA-N 1 2 417.510 2.375 50 0 HEAALO COCc1[nH+]cc(C)n1C[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000581807538 1078783980 /nfs/dbraw/zinc/78/39/80/1078783980.db2.gz JXGOXGZRAOOKKC-CQSZACIVSA-N 1 2 421.548 2.444 50 0 HEAALO Cc1c[nH+]c(-c2ccncc2)n1CCNC(=O)CCc1ccnc(N2CCOCC2)c1 ZINC000575555634 1076345789 /nfs/dbraw/zinc/34/57/89/1076345789.db2.gz QBTCFQFVQWMNNZ-UHFFFAOYSA-N 1 2 420.517 2.234 50 0 HEAALO C[C@H](C(=O)N(C)Cc1ccccc1)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000003452959 132266411 /nfs/dbraw/zinc/26/64/11/132266411.db2.gz MRVSMOBOQQWHEM-LJQANCHMSA-N 1 2 424.545 2.441 50 0 HEAALO C[C@H](C(=O)N(C)Cc1ccccc1)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000003452959 132266415 /nfs/dbraw/zinc/26/64/15/132266415.db2.gz MRVSMOBOQQWHEM-LJQANCHMSA-N 1 2 424.545 2.441 50 0 HEAALO CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000010719619 132346470 /nfs/dbraw/zinc/34/64/70/132346470.db2.gz FKGWBBVYOLZGTN-GOSISDBHSA-N 1 2 402.520 2.051 50 0 HEAALO O=S(=O)(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(C(F)(F)F)cc1 ZINC000012783907 132367211 /nfs/dbraw/zinc/36/72/11/132367211.db2.gz QUWIXMWBLIYRQR-UHFFFAOYSA-N 1 2 401.410 2.416 50 0 HEAALO CCCCNC(=O)CN1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1 ZINC000032771808 520617708 /nfs/dbraw/zinc/61/77/08/520617708.db2.gz XNNZJUFNULVUEF-MRXNPFEDSA-N 1 2 418.365 2.267 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)CNC(=O)NCc3ccc(C)cc3)CC2)cc1 ZINC000032879732 524031086 /nfs/dbraw/zinc/03/10/86/524031086.db2.gz JFNSIMSKOWIDNE-UHFFFAOYSA-N 1 2 410.518 2.147 50 0 HEAALO COc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032624130 524680486 /nfs/dbraw/zinc/68/04/86/524680486.db2.gz KNFGYYJABSGTQK-UXHICEINSA-N 1 2 419.543 2.433 50 0 HEAALO COc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032624130 524680496 /nfs/dbraw/zinc/68/04/96/524680496.db2.gz KNFGYYJABSGTQK-UXHICEINSA-N 1 2 419.543 2.433 50 0 HEAALO Cc1ccc(N2N=C(C(=O)NC[C@H](c3ccccc3Cl)[NH+](C)C)NCC2=O)cc1 ZINC000032700217 524987257 /nfs/dbraw/zinc/98/72/57/524987257.db2.gz RFPKKRPEVDWOCJ-GOSISDBHSA-N 1 2 413.909 2.317 50 0 HEAALO Cc1ccc(N2N=C(C(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)NCC2=O)cc1 ZINC000032700215 524988094 /nfs/dbraw/zinc/98/80/94/524988094.db2.gz RFPKKRPEVDWOCJ-SFHVURJKSA-N 1 2 413.909 2.317 50 0 HEAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1=O)NC1CC1 ZINC000040287738 527002067 /nfs/dbraw/zinc/00/20/67/527002067.db2.gz PNDOSVZRXHWPKS-UHFFFAOYSA-N 1 2 417.893 2.273 50 0 HEAALO O=C(Cc1ccccc1)N1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000032816270 527277125 /nfs/dbraw/zinc/27/71/25/527277125.db2.gz IUUSPIFOWUUJLA-JOCHJYFZSA-N 1 2 406.530 2.207 50 0 HEAALO CC(=O)N1CCN(C(=O)c2ccc(C[NH+]3CCN(c4ccccc4F)CC3)o2)CC1 ZINC000034668423 557361954 /nfs/dbraw/zinc/36/19/54/557361954.db2.gz VPPHSFUMCCEOBB-UHFFFAOYSA-N 1 2 414.481 2.045 50 0 HEAALO CC[NH+]1CCN(C(=O)c2coc(CN3CCN(c4ccc(Cl)cc4)CC3)n2)CC1 ZINC000034684709 557387965 /nfs/dbraw/zinc/38/79/65/557387965.db2.gz VGHCTXVYEAOVQM-UHFFFAOYSA-N 1 2 417.941 2.428 50 0 HEAALO C[C@@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 ZINC000004809991 557600190 /nfs/dbraw/zinc/60/01/90/557600190.db2.gz IOPMCFCZRVDJOO-CQSZACIVSA-N 1 2 415.925 2.367 50 0 HEAALO C[C@@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 ZINC000004809991 557600192 /nfs/dbraw/zinc/60/01/92/557600192.db2.gz IOPMCFCZRVDJOO-CQSZACIVSA-N 1 2 415.925 2.367 50 0 HEAALO Cc1cc(N2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000022728877 557806692 /nfs/dbraw/zinc/80/66/92/557806692.db2.gz ZLEBJDAQXARZEC-IBGZPJMESA-N 1 2 407.518 2.358 50 0 HEAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCc1ccccc1 ZINC000011753537 558272326 /nfs/dbraw/zinc/27/23/26/558272326.db2.gz VFJJWWSCNVSQNU-OAQYLSRUSA-N 1 2 409.530 2.477 50 0 HEAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCc1ccccc1 ZINC000011753537 558272327 /nfs/dbraw/zinc/27/23/27/558272327.db2.gz VFJJWWSCNVSQNU-OAQYLSRUSA-N 1 2 409.530 2.477 50 0 HEAALO O=C(c1cccnc1)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019771449 558279940 /nfs/dbraw/zinc/27/99/40/558279940.db2.gz YDDUOIZDLYCZTN-FQEVSTJZSA-N 1 2 408.502 2.233 50 0 HEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cccnc2)c(C)c1C ZINC000011821309 558284586 /nfs/dbraw/zinc/28/45/86/558284586.db2.gz XDOLVSBTDPWOBP-HXUWFJFHSA-N 1 2 410.518 2.056 50 0 HEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cccnc2)c(C)c1C ZINC000011821309 558284587 /nfs/dbraw/zinc/28/45/87/558284587.db2.gz XDOLVSBTDPWOBP-HXUWFJFHSA-N 1 2 410.518 2.056 50 0 HEAALO O=C([C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000019839544 558293771 /nfs/dbraw/zinc/29/37/71/558293771.db2.gz IACXGWADHWTLGH-QFIPXVFZSA-N 1 2 413.562 2.039 50 0 HEAALO CCn1ncc(Br)c1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019840577 558294028 /nfs/dbraw/zinc/29/40/28/558294028.db2.gz XSZMMRJEPMZCHH-UHFFFAOYSA-N 1 2 421.295 2.352 50 0 HEAALO COCCCC1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccccc2C)CC1 ZINC000012054175 558315182 /nfs/dbraw/zinc/31/51/82/558315182.db2.gz ZWSVXEGEVBZFKC-NRFANRHFSA-N 1 2 401.551 2.351 50 0 HEAALO COCCCC1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccccc2C)CC1 ZINC000012054175 558315185 /nfs/dbraw/zinc/31/51/85/558315185.db2.gz ZWSVXEGEVBZFKC-NRFANRHFSA-N 1 2 401.551 2.351 50 0 HEAALO COC(=O)c1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)c4nccn4C)C3)n2)cc1 ZINC000012297969 558367904 /nfs/dbraw/zinc/36/79/04/558367904.db2.gz DAOOGUXMZDXJPR-MRXNPFEDSA-N 1 2 409.446 2.352 50 0 HEAALO COC(=O)c1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)c4nccn4C)C3)n2)cc1 ZINC000012297969 558367909 /nfs/dbraw/zinc/36/79/09/558367909.db2.gz DAOOGUXMZDXJPR-MRXNPFEDSA-N 1 2 409.446 2.352 50 0 HEAALO COCC(=O)N1CCC(Oc2ccccc2C(=O)N(C)Cc2[nH]cc(C)[nH+]2)CC1 ZINC000012313733 558377135 /nfs/dbraw/zinc/37/71/35/558377135.db2.gz YTONFFXEZJGQOZ-UHFFFAOYSA-N 1 2 400.479 2.007 50 0 HEAALO Cc1cn2cc(CNC(=O)CCCn3nnnc3C[NH+]3CCC(C)CC3)nc2s1 ZINC000012316368 558379701 /nfs/dbraw/zinc/37/97/01/558379701.db2.gz SSSDEBDXASJBMP-UHFFFAOYSA-N 1 2 416.555 2.019 50 0 HEAALO CCn1cc[nH+]c1CN(C)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1 ZINC000012433602 558407640 /nfs/dbraw/zinc/40/76/40/558407640.db2.gz FTFPVWCQYXWGTD-UHFFFAOYSA-N 1 2 407.434 2.323 50 0 HEAALO O=C(NCC1([NH+]2CCOCC2)CCCC1)c1coc(Cn2cnc3ccccc32)n1 ZINC000020780737 558412769 /nfs/dbraw/zinc/41/27/69/558412769.db2.gz CQOYVAUZHKMMOQ-UHFFFAOYSA-N 1 2 409.490 2.447 50 0 HEAALO COc1ccc(CNC(=O)CCCn2nnnc2C[NH+]2CCC(C)CC2)c(OC)c1 ZINC000012474926 558422606 /nfs/dbraw/zinc/42/26/06/558422606.db2.gz OKDJJLISHYSHPQ-UHFFFAOYSA-N 1 2 416.526 2.019 50 0 HEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000022531087 558497101 /nfs/dbraw/zinc/49/71/01/558497101.db2.gz LCNHHFXLAVBSAQ-UHFFFAOYSA-N 1 2 421.485 2.317 50 0 HEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000022531087 558497103 /nfs/dbraw/zinc/49/71/03/558497103.db2.gz LCNHHFXLAVBSAQ-UHFFFAOYSA-N 1 2 421.485 2.317 50 0 HEAALO O=C(C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCNC1=O ZINC000022785789 558510798 /nfs/dbraw/zinc/51/07/98/558510798.db2.gz PBNYFWQZKPKXEH-UHFFFAOYSA-N 1 2 414.456 2.224 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+]([C@@H](C)C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000022915795 558521370 /nfs/dbraw/zinc/52/13/70/558521370.db2.gz GOGGEBRKRDWKOA-SFHVURJKSA-N 1 2 412.509 2.395 50 0 HEAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3c(F)cccc3F)CC2)C1 ZINC000022932790 558525070 /nfs/dbraw/zinc/52/50/70/558525070.db2.gz MLCTWJWUWOUFND-HOTGVXAUSA-N 1 2 408.493 2.025 50 0 HEAALO COc1ccc(C[NH+]2CCN(CC(=O)NCCOc3cccc(C)c3)CC2)cc1F ZINC000022933820 558525419 /nfs/dbraw/zinc/52/54/19/558525419.db2.gz PSSLLGCMMBGLEU-UHFFFAOYSA-N 1 2 415.509 2.456 50 0 HEAALO COc1ccc(CN2CC[NH+](CC(=O)NCCOc3cccc(C)c3)CC2)cc1F ZINC000022933820 558525422 /nfs/dbraw/zinc/52/54/22/558525422.db2.gz PSSLLGCMMBGLEU-UHFFFAOYSA-N 1 2 415.509 2.456 50 0 HEAALO COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CC[NH+](CCO)CC1 ZINC000023119773 558535197 /nfs/dbraw/zinc/53/51/97/558535197.db2.gz BXLJUZYSORRCLU-ISKFKSNPSA-N 1 2 423.513 2.071 50 0 HEAALO COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(CCO)CC1 ZINC000023119773 558535199 /nfs/dbraw/zinc/53/51/99/558535199.db2.gz BXLJUZYSORRCLU-ISKFKSNPSA-N 1 2 423.513 2.071 50 0 HEAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000010897010 558544862 /nfs/dbraw/zinc/54/48/62/558544862.db2.gz WPCNPJCAMGRTMU-UHFFFAOYSA-N 1 2 417.531 2.415 50 0 HEAALO CCn1ncc(C[N@@H+]2CCN(Cc3cc(OC)cc(OC)c3)[C@@H](CCO)C2)c1C ZINC000023360587 558552126 /nfs/dbraw/zinc/55/21/26/558552126.db2.gz SZAKYOKHAOVODH-FQEVSTJZSA-N 1 2 402.539 2.297 50 0 HEAALO CCn1ncc(C[N@H+]2CCN(Cc3cc(OC)cc(OC)c3)[C@@H](CCO)C2)c1C ZINC000023360587 558552129 /nfs/dbraw/zinc/55/21/29/558552129.db2.gz SZAKYOKHAOVODH-FQEVSTJZSA-N 1 2 402.539 2.297 50 0 HEAALO CC(=O)CCc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000023389463 558556419 /nfs/dbraw/zinc/55/64/19/558556419.db2.gz VMWVKTKUYYAMTH-SFHVURJKSA-N 1 2 409.486 2.316 50 0 HEAALO CC(=O)CCc1ccc(OC[C@@H](O)C[N@H+](C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000023389463 558556423 /nfs/dbraw/zinc/55/64/23/558556423.db2.gz VMWVKTKUYYAMTH-SFHVURJKSA-N 1 2 409.486 2.316 50 0 HEAALO O=C([C@H]1CCCO1)N1CC[NH+](C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1 ZINC000023409159 558557253 /nfs/dbraw/zinc/55/72/53/558557253.db2.gz JPDJOQWJRFFBAJ-GDBMZVCRSA-N 1 2 403.306 2.056 50 0 HEAALO O=S(=O)(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1OC(F)(F)F ZINC000023436170 558558378 /nfs/dbraw/zinc/55/83/78/558558378.db2.gz UYUPKTSZAZGSMI-UHFFFAOYSA-N 1 2 417.409 2.295 50 0 HEAALO O=C(CNC(=O)c1ccc(Br)o1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023718700 558570430 /nfs/dbraw/zinc/57/04/30/558570430.db2.gz AHRVDCGNGGJKCH-UHFFFAOYSA-N 1 2 412.309 2.178 50 0 HEAALO Cc1ccc(CNC(=O)[C@H](C)[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000024925905 558620751 /nfs/dbraw/zinc/62/07/51/558620751.db2.gz AOCJXHHMZUDPEB-SFHVURJKSA-N 1 2 412.509 2.395 50 0 HEAALO O=C(CNC(=O)c1ccc(Cl)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000014196822 558633636 /nfs/dbraw/zinc/63/36/36/558633636.db2.gz DUFJWSOFFFBKCB-UHFFFAOYSA-N 1 2 401.894 2.218 50 0 HEAALO O=C(c1ccc(-n2cc[nH+]c2)nc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000025249250 558635997 /nfs/dbraw/zinc/63/59/97/558635997.db2.gz LATQHFPDHQVUMH-UHFFFAOYSA-N 1 2 421.486 2.337 50 0 HEAALO Cc1cc(C(C)(C)C)ccc1OC[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000014242242 558644671 /nfs/dbraw/zinc/64/46/71/558644671.db2.gz MCEMAWAGZIJWCD-CTNGQTDRSA-N 1 2 404.551 2.355 50 0 HEAALO COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CC[NH+](CCO)CC1 ZINC000025638161 558646688 /nfs/dbraw/zinc/64/66/88/558646688.db2.gz TWOVKBYRAVLDAY-UHFFFAOYSA-N 1 2 420.513 2.357 50 0 HEAALO Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000025859544 558651389 /nfs/dbraw/zinc/65/13/89/558651389.db2.gz QFQCLAXJXFTTLY-UHFFFAOYSA-N 1 2 412.519 2.220 50 0 HEAALO Cc1cc(N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)nc(C(C)C)[nH+]1 ZINC000026556823 558663138 /nfs/dbraw/zinc/66/31/38/558663138.db2.gz XWEZDCCHZIGQII-MGPUTAFESA-N 1 2 403.552 2.011 50 0 HEAALO O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 ZINC000028041054 558690139 /nfs/dbraw/zinc/69/01/39/558690139.db2.gz BFQLVRQZPCLWKV-UHFFFAOYSA-N 1 2 400.504 2.287 50 0 HEAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)CN2c3ccccc3OCCC2=O)cc1 ZINC000030537880 558731987 /nfs/dbraw/zinc/73/19/87/558731987.db2.gz RGFRXDDXJYGKEA-HXUWFJFHSA-N 1 2 423.513 2.300 50 0 HEAALO COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016089109 558771483 /nfs/dbraw/zinc/77/14/83/558771483.db2.gz KHRRGVIJLGDHFX-UHFFFAOYSA-N 1 2 403.504 2.160 50 0 HEAALO Cc1cc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)nc(C(C)C)[nH+]1 ZINC000016103467 558771969 /nfs/dbraw/zinc/77/19/69/558771969.db2.gz NZLBAVWZYMFTJD-UHFFFAOYSA-N 1 2 420.517 2.047 50 0 HEAALO CN(C)c1cc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2ccccc2[nH+]1 ZINC000016121458 558772874 /nfs/dbraw/zinc/77/28/74/558772874.db2.gz KWUOXTQCONGRAG-UHFFFAOYSA-N 1 2 407.474 2.290 50 0 HEAALO CCOC(=O)C1=C(C[N@H+](CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@H]1CC ZINC000034870761 558786139 /nfs/dbraw/zinc/78/61/39/558786139.db2.gz BIUHEPAKNXWRLX-CABCVRRESA-N 1 2 403.479 2.057 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+](CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@H]1CC ZINC000034870761 558786142 /nfs/dbraw/zinc/78/61/42/558786142.db2.gz BIUHEPAKNXWRLX-CABCVRRESA-N 1 2 403.479 2.057 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)o1 ZINC000034890473 558786840 /nfs/dbraw/zinc/78/68/40/558786840.db2.gz GHPYBPQCJLDXLX-KDOFPFPSSA-N 1 2 419.478 2.034 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)o1 ZINC000034890473 558786842 /nfs/dbraw/zinc/78/68/42/558786842.db2.gz GHPYBPQCJLDXLX-KDOFPFPSSA-N 1 2 419.478 2.034 50 0 HEAALO O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](CCc2ccncc2)CC1 ZINC000016519481 558795036 /nfs/dbraw/zinc/79/50/36/558795036.db2.gz LMVAMVHUTIPMCV-UHFFFAOYSA-N 1 2 410.337 2.393 50 0 HEAALO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC[NH+]2CCOCC2)ccc1C ZINC000016527185 558795511 /nfs/dbraw/zinc/79/55/11/558795511.db2.gz MIITWEPJIJHTHY-UHFFFAOYSA-N 1 2 417.531 2.166 50 0 HEAALO Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000036007109 558796686 /nfs/dbraw/zinc/79/66/86/558796686.db2.gz AUMXIAICJLEPEJ-UHFFFAOYSA-N 1 2 417.531 2.257 50 0 HEAALO O=C(COc1ccc(Cl)cc1)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000038528146 558812092 /nfs/dbraw/zinc/81/20/92/558812092.db2.gz STOCNXKRYLMPJH-UHFFFAOYSA-N 1 2 401.898 2.458 50 0 HEAALO O=C(COc1ccc(Cl)cc1)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000038528146 558812093 /nfs/dbraw/zinc/81/20/93/558812093.db2.gz STOCNXKRYLMPJH-UHFFFAOYSA-N 1 2 401.898 2.458 50 0 HEAALO O=C(Cn1cnc2ccccc21)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530683 558812255 /nfs/dbraw/zinc/81/22/55/558812255.db2.gz KFBMIBUVWXAXDG-UHFFFAOYSA-N 1 2 405.506 2.165 50 0 HEAALO O=C(Cn1cnc2ccccc21)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530683 558812258 /nfs/dbraw/zinc/81/22/58/558812258.db2.gz KFBMIBUVWXAXDG-UHFFFAOYSA-N 1 2 405.506 2.165 50 0 HEAALO O=S(=O)(c1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530918 558812434 /nfs/dbraw/zinc/81/24/34/558812434.db2.gz NTMBUDWVYYMMBW-UHFFFAOYSA-N 1 2 405.499 2.117 50 0 HEAALO O=S(=O)(c1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530918 558812436 /nfs/dbraw/zinc/81/24/36/558812436.db2.gz NTMBUDWVYYMMBW-UHFFFAOYSA-N 1 2 405.499 2.117 50 0 HEAALO CC(C)S(=O)(=O)c1ncc(CN2CC[N@H+](C)[C@H](C)C2)n1CCc1ccccc1 ZINC000039461467 558821502 /nfs/dbraw/zinc/82/15/02/558821502.db2.gz JZINXIFXLDUVLB-GOSISDBHSA-N 1 2 404.580 2.444 50 0 HEAALO CC(C)S(=O)(=O)c1ncc(CN2CC[N@@H+](C)[C@H](C)C2)n1CCc1ccccc1 ZINC000039461467 558821504 /nfs/dbraw/zinc/82/15/04/558821504.db2.gz JZINXIFXLDUVLB-GOSISDBHSA-N 1 2 404.580 2.444 50 0 HEAALO O=C1C[C@@H]([NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1c1ccc(F)cc1 ZINC000018271377 558835236 /nfs/dbraw/zinc/83/52/36/558835236.db2.gz WNPZPHQLNZASOT-LJQANCHMSA-N 1 2 408.433 2.438 50 0 HEAALO Cc1ccc(N2C[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 ZINC000019210621 558848238 /nfs/dbraw/zinc/84/82/38/558848238.db2.gz ZVJYLHSYXOTLIM-LJQANCHMSA-N 1 2 421.497 2.421 50 0 HEAALO COc1cc(-c2n[nH]cc2C[NH+]2CCN(c3nonc3C)CC2)cc(OC)c1OC ZINC000055074277 558871706 /nfs/dbraw/zinc/87/17/06/558871706.db2.gz VMZZIDBLPZCRGW-UHFFFAOYSA-N 1 2 414.466 2.116 50 0 HEAALO CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000060440363 558874403 /nfs/dbraw/zinc/87/44/03/558874403.db2.gz USZKRBLGLXCYNS-HSZRJFAPSA-N 1 2 407.514 2.183 50 0 HEAALO CC(C)CNC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1N1CC[NH2+]CC1 ZINC000033121102 558878681 /nfs/dbraw/zinc/87/86/81/558878681.db2.gz WBOMUVQRZKGUCP-UHFFFAOYSA-N 1 2 422.576 2.344 50 0 HEAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)Nc1ccccc1N1CCC(O)CC1 ZINC000058018666 558895702 /nfs/dbraw/zinc/89/57/02/558895702.db2.gz MECQTTSJWQGQOQ-UHFFFAOYSA-N 1 2 411.506 2.201 50 0 HEAALO CCCn1c(N)c(C(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O ZINC000058131526 558900586 /nfs/dbraw/zinc/90/05/86/558900586.db2.gz AVKPLASVHFHJDK-UHFFFAOYSA-N 1 2 406.486 2.414 50 0 HEAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NC1CCOCC1 ZINC000072170142 558930409 /nfs/dbraw/zinc/93/04/09/558930409.db2.gz QKZYSKWSQDOSFX-JOCHJYFZSA-N 1 2 423.513 2.465 50 0 HEAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NC1CCOCC1 ZINC000072170142 558930414 /nfs/dbraw/zinc/93/04/14/558930414.db2.gz QKZYSKWSQDOSFX-JOCHJYFZSA-N 1 2 423.513 2.465 50 0 HEAALO CC(C)(C)C(=O)N1CCC[C@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000059740883 558938651 /nfs/dbraw/zinc/93/86/51/558938651.db2.gz GLFPQSHCGLZFMG-SFHVURJKSA-N 1 2 415.534 2.344 50 0 HEAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000060093237 558941033 /nfs/dbraw/zinc/94/10/33/558941033.db2.gz CXJIUCBCQVVDDR-ZDUSSCGKSA-N 1 2 402.322 2.431 50 0 HEAALO CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000060093237 558941035 /nfs/dbraw/zinc/94/10/35/558941035.db2.gz CXJIUCBCQVVDDR-ZDUSSCGKSA-N 1 2 402.322 2.431 50 0 HEAALO COc1ccc(C(=O)N2CCN(c3cc(-n4c[nH+]c(C)c4C)ncn3)CC2)cc1OC ZINC000072446649 558982462 /nfs/dbraw/zinc/98/24/62/558982462.db2.gz JTDDKTMCGHPPEN-UHFFFAOYSA-N 1 2 422.489 2.259 50 0 HEAALO Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)cc1C ZINC000067612318 558988895 /nfs/dbraw/zinc/98/88/95/558988895.db2.gz BGCLLHGXPIVDMM-UHFFFAOYSA-N 1 2 412.519 2.098 50 0 HEAALO Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)[nH+]c(C)n2)n1 ZINC000067621638 558989675 /nfs/dbraw/zinc/98/96/75/558989675.db2.gz YOYXSCOILBHVSG-UHFFFAOYSA-N 1 2 420.473 2.279 50 0 HEAALO Cc1ccccc1N1CCN(c2[nH+]cccc2CNc2cncc(C(N)=O)n2)CC1 ZINC000067740801 558992132 /nfs/dbraw/zinc/99/21/32/558992132.db2.gz FKXUAZIKNRIHLP-UHFFFAOYSA-N 1 2 403.490 2.218 50 0 HEAALO C[C@H](C[N@@H+]1CCC[C@H](C)C1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000097166164 558998715 /nfs/dbraw/zinc/99/87/15/558998715.db2.gz VGRXGSNZUWUERF-QWHCGFSZSA-N 1 2 408.973 2.142 50 0 HEAALO C[C@H](C[N@H+]1CCC[C@H](C)C1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000097166164 558998717 /nfs/dbraw/zinc/99/87/17/558998717.db2.gz VGRXGSNZUWUERF-QWHCGFSZSA-N 1 2 408.973 2.142 50 0 HEAALO CCCCCn1c(=O)c2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2[nH]c1=S ZINC000023114531 559012642 /nfs/dbraw/zinc/01/26/42/559012642.db2.gz QWUHNEUCKLZZFI-UHFFFAOYSA-N 1 2 418.563 2.328 50 0 HEAALO O=C(CC[NH+]1CCOCC1)Nc1cc2c(cc1C(=O)c1cccc(F)c1)OCCO2 ZINC000098086831 559065138 /nfs/dbraw/zinc/06/51/38/559065138.db2.gz HGDOCUFTEBQYAL-UHFFFAOYSA-N 1 2 414.433 2.489 50 0 HEAALO C[C@@H](CN1CC2(CC[NH+](Cc3cc(=O)n4nc[nH]c4n3)CC2)OC1=O)c1ccccc1 ZINC000102012916 559148945 /nfs/dbraw/zinc/14/89/45/559148945.db2.gz BBWFXXWAGNHQGF-INIZCTEOSA-N 1 2 422.489 2.008 50 0 HEAALO O=C(C[NH+]1CCCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000004963777 559218576 /nfs/dbraw/zinc/21/85/76/559218576.db2.gz JEAYUNSBNVBTBZ-UHFFFAOYSA-N 1 2 415.943 2.175 50 0 HEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2c3ccc(OC)cc3[nH]c2C(=O)OC)C1 ZINC000005025392 559230145 /nfs/dbraw/zinc/23/01/45/559230145.db2.gz DDWWLJAHIOEFFQ-CYBMUJFWSA-N 1 2 417.462 2.177 50 0 HEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2c3ccc(OC)cc3[nH]c2C(=O)OC)C1 ZINC000005025392 559230146 /nfs/dbraw/zinc/23/01/46/559230146.db2.gz 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CCc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=[NH+]2)cc1 ZINC000005274248 560561247 /nfs/dbraw/zinc/56/12/47/560561247.db2.gz XWVDPMAFEVGDFO-FQEVSTJZSA-N 1 2 405.502 2.254 50 0 HEAALO O=C(NCc1nc2ccccc2[nH]1)[C@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1 ZINC000062022871 560567499 /nfs/dbraw/zinc/56/74/99/560567499.db2.gz JQLRKQSGNNRZSM-HNNXBMFYSA-N 1 2 402.462 2.071 50 0 HEAALO C[C@H](C(=O)Nc1cccc(F)c1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000104249847 560850043 /nfs/dbraw/zinc/85/00/43/560850043.db2.gz VAKVZHHLRGGHAF-FGTMMUONSA-N 1 2 404.530 2.275 50 0 HEAALO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CC[NH+]([C@H](C)C(=O)N2CCCCC2)CC1 ZINC000107152822 560895672 /nfs/dbraw/zinc/89/56/72/560895672.db2.gz GAFSQYNYZSVIKB-IPMKNSEASA-N 1 2 418.557 2.410 50 0 HEAALO CC(=O)c1cccc(OC[C@@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022030814 568473139 /nfs/dbraw/zinc/47/31/39/568473139.db2.gz OVVISLBXMALKAZ-FQEVSTJZSA-N 1 2 412.486 2.175 50 0 HEAALO CC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022030814 568473140 /nfs/dbraw/zinc/47/31/40/568473140.db2.gz OVVISLBXMALKAZ-FQEVSTJZSA-N 1 2 412.486 2.175 50 0 HEAALO O=C(N[C@@H](c1ncon1)c1ccc(F)c(F)c1)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000222053749 568513896 /nfs/dbraw/zinc/51/38/96/568513896.db2.gz HKJAPJKNXVFFGQ-RBUKOAKNSA-N 1 2 414.412 2.454 50 0 HEAALO O=C(N[C@@H](c1ncon1)c1ccc(F)c(F)c1)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000222053749 568513897 /nfs/dbraw/zinc/51/38/97/568513897.db2.gz HKJAPJKNXVFFGQ-RBUKOAKNSA-N 1 2 414.412 2.454 50 0 HEAALO C[N@@H+]1CCO[C@@H]([C@@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000222051005 568513912 /nfs/dbraw/zinc/51/39/12/568513912.db2.gz YDYXDBOLJJIPGP-KNQAVFIVSA-N 1 2 415.921 2.187 50 0 HEAALO C[N@H+]1CCO[C@@H]([C@@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000222051005 568513913 /nfs/dbraw/zinc/51/39/13/568513913.db2.gz YDYXDBOLJJIPGP-KNQAVFIVSA-N 1 2 415.921 2.187 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000028201766 568594367 /nfs/dbraw/zinc/59/43/67/568594367.db2.gz XUFPJJPQFXEBIY-UHFFFAOYSA-N 1 2 410.927 2.144 50 0 HEAALO C[C@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000095357453 568601506 /nfs/dbraw/zinc/60/15/06/568601506.db2.gz YISYRFKVBWKIIY-GOSISDBHSA-N 1 2 412.509 2.429 50 0 HEAALO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)NCc3ccccn3)cc2[nH]c1=S ZINC000020645333 568638880 /nfs/dbraw/zinc/63/88/80/568638880.db2.gz LNNBCALMUHMAMH-UHFFFAOYSA-N 1 2 411.531 2.352 50 0 HEAALO CC(=O)Nc1cccc2c1CC[N@H+](Cc1c(C)nn(CCS(C)(=O)=O)c1C)C2 ZINC000225493474 568643071 /nfs/dbraw/zinc/64/30/71/568643071.db2.gz MDGARIYNDACNDG-UHFFFAOYSA-N 1 2 404.536 2.061 50 0 HEAALO CC(=O)Nc1cccc2c1CC[N@@H+](Cc1c(C)nn(CCS(C)(=O)=O)c1C)C2 ZINC000225493474 568643073 /nfs/dbraw/zinc/64/30/73/568643073.db2.gz MDGARIYNDACNDG-UHFFFAOYSA-N 1 2 404.536 2.061 50 0 HEAALO COc1ccc(OC)c([C@H](C)NC(=O)C[NH2+][C@@H](c2nnc3n2CCC3)C(C)C)c1 ZINC000095941299 568662188 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O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCC[NH+]1CCCC1 ZINC000002975214 568832282 /nfs/dbraw/zinc/83/22/82/568832282.db2.gz CSXLSNJPAYAZSI-UHFFFAOYSA-N 1 2 418.519 2.170 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc[nH]c3=S)CC2)c(OC)c1OC ZINC000003020535 568840225 /nfs/dbraw/zinc/84/02/25/568840225.db2.gz VUCCOWHVLBRZKA-UHFFFAOYSA-N 1 2 403.504 2.354 50 0 HEAALO CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)C1 ZINC000012520021 568840968 /nfs/dbraw/zinc/84/09/68/568840968.db2.gz SZVXWUYVSIFYMC-INIZCTEOSA-N 1 2 420.535 2.262 50 0 HEAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)c1ccccc1 ZINC000012539979 568847316 /nfs/dbraw/zinc/84/73/16/568847316.db2.gz ZKQJMRHMGRXDHH-OAHLLOKOSA-N 1 2 405.545 2.381 50 0 HEAALO O=C(NCc1cn2ccccc2[nH+]1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000012547607 568850930 /nfs/dbraw/zinc/85/09/30/568850930.db2.gz IDLKEZNBKUIOJQ-UHFFFAOYSA-N 1 2 416.478 2.191 50 0 HEAALO C[C@@H](NC(=O)c1ccc(CCNS(C)(=O)=O)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012548330 568851466 /nfs/dbraw/zinc/85/14/66/568851466.db2.gz LOSXRXFPNNEBDT-MRXNPFEDSA-N 1 2 412.515 2.455 50 0 HEAALO Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)c1 ZINC000012557227 568856098 /nfs/dbraw/zinc/85/60/98/568856098.db2.gz IZRPDNUFMKKBLG-UHFFFAOYSA-N 1 2 417.531 2.166 50 0 HEAALO CCn1ccc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 ZINC000299756005 568872671 /nfs/dbraw/zinc/87/26/71/568872671.db2.gz HEJNWAPCRTZYAM-NRFANRHFSA-N 1 2 416.497 2.313 50 0 HEAALO COc1ccc(NC(=O)C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2OC)c(OC)c1 ZINC000058130168 568889156 /nfs/dbraw/zinc/88/91/56/568889156.db2.gz FDNHCMNBUZCRIJ-LJQANCHMSA-N 1 2 424.457 2.290 50 0 HEAALO CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)N1CC[NH+](C[C@H]2COCCO2)CC1 ZINC000084241084 568944910 /nfs/dbraw/zinc/94/49/10/568944910.db2.gz IOPISEZEXRJIEY-IBGZPJMESA-N 1 2 412.534 2.343 50 0 HEAALO NC(=O)CCc1nn(C[N@@H+]2CCc3ccccc3C2)c(=S)n1C[C@@H]1CCCO1 ZINC000012820047 568991727 /nfs/dbraw/zinc/99/17/27/568991727.db2.gz CDMUFJRQBFISFF-KRWDZBQOSA-N 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ZINC000012526167 569040134 /nfs/dbraw/zinc/04/01/34/569040134.db2.gz CWUWXBZLECNGHK-UHFFFAOYSA-N 1 2 417.531 2.248 50 0 HEAALO CCO[C@H]1COC[C@@H]1NC(=O)c1csc2c1CC[N@H+](Cc1c(C)noc1C)C2 ZINC000426420791 569072884 /nfs/dbraw/zinc/07/28/84/569072884.db2.gz QJOMDPLMIJLBNJ-ROUUACIJSA-N 1 2 405.520 2.445 50 0 HEAALO CCO[C@H]1COC[C@@H]1NC(=O)c1csc2c1CC[N@@H+](Cc1c(C)noc1C)C2 ZINC000426420791 569072885 /nfs/dbraw/zinc/07/28/85/569072885.db2.gz QJOMDPLMIJLBNJ-ROUUACIJSA-N 1 2 405.520 2.445 50 0 HEAALO CNC(=O)[C@@H]1CCCN1C(=O)c1csc2c1CC[N@H+](Cc1c(C)noc1C)C2 ZINC000426526946 569073248 /nfs/dbraw/zinc/07/32/48/569073248.db2.gz QQKYRYHTPXOWCY-KRWDZBQOSA-N 1 2 402.520 2.262 50 0 HEAALO CNC(=O)[C@@H]1CCCN1C(=O)c1csc2c1CC[N@@H+](Cc1c(C)noc1C)C2 ZINC000426526946 569073249 /nfs/dbraw/zinc/07/32/49/569073249.db2.gz QQKYRYHTPXOWCY-KRWDZBQOSA-N 1 2 402.520 2.262 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)NC[C@H](C)C(=O)NC)csc3C2)nc1 ZINC000426530410 569073324 /nfs/dbraw/zinc/07/33/24/569073324.db2.gz KVBCNGBTDOVSEK-AWEZNQCLSA-N 1 2 400.548 2.376 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)NC[C@H](C)C(=O)NC)csc3C2)nc1 ZINC000426530410 569073325 /nfs/dbraw/zinc/07/33/25/569073325.db2.gz KVBCNGBTDOVSEK-AWEZNQCLSA-N 1 2 400.548 2.376 50 0 HEAALO C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccccc2)C1=O ZINC000036027116 569079890 /nfs/dbraw/zinc/07/98/90/569079890.db2.gz LGEAQLBIQHFEHY-MRXNPFEDSA-N 1 2 417.506 2.327 50 0 HEAALO O=C(NC[C@@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036253926 569120117 /nfs/dbraw/zinc/12/01/17/569120117.db2.gz FCIQOWIJWPAYRR-LEWJYISDSA-N 1 2 417.525 2.438 50 0 HEAALO CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(OC)cc2OC)CC1 ZINC000036255899 569120232 /nfs/dbraw/zinc/12/02/32/569120232.db2.gz ZPSYZNCXOUDUJH-HXUWFJFHSA-N 1 2 403.523 2.157 50 0 HEAALO CC(C)(CNC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)[NH+]1CCOCC1 ZINC000036392969 569168086 /nfs/dbraw/zinc/16/80/86/569168086.db2.gz AQDFQKCFDIIAGS-AWEZNQCLSA-N 1 2 424.339 2.029 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCc3cn(C)c4ncccc34)CC2)cc1 ZINC000065164715 569189419 /nfs/dbraw/zinc/18/94/19/569189419.db2.gz UKGVHULSGFNJOB-UHFFFAOYSA-N 1 2 414.531 2.131 50 0 HEAALO CC(C)c1nnc(-c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)o2)o1 ZINC000065246277 569205531 /nfs/dbraw/zinc/20/55/31/569205531.db2.gz AZBLWXOTJNZNHT-UHFFFAOYSA-N 1 2 403.464 2.359 50 0 HEAALO Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CC[NH+](Cc4ccccn4)CC3)c12 ZINC000036619043 569210558 /nfs/dbraw/zinc/21/05/58/569210558.db2.gz UDLVAHMJYNPZFQ-UHFFFAOYSA-N 1 2 417.473 2.285 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@H](O)C1)c(=S)n2C[N@@H+]1CCC[C@@H](O)C1 ZINC000007109720 569221427 /nfs/dbraw/zinc/22/14/27/569221427.db2.gz PATYJBMIANBGNX-SJORKVTESA-N 1 2 420.579 2.399 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@H](O)C1)c(=S)n2C[N@H+]1CCC[C@@H](O)C1 ZINC000007109720 569221428 /nfs/dbraw/zinc/22/14/28/569221428.db2.gz PATYJBMIANBGNX-SJORKVTESA-N 1 2 420.579 2.399 50 0 HEAALO CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCCCOc2cc[nH+]cc2)c1 ZINC000170597980 569242274 /nfs/dbraw/zinc/24/22/74/569242274.db2.gz BQIKRGOBMNYGHO-UHFFFAOYSA-N 1 2 409.483 2.450 50 0 HEAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cn1)[C@@H]1CC(=O)N(C2CCCCCC2)C1 ZINC000089794221 569265242 /nfs/dbraw/zinc/26/52/42/569265242.db2.gz SRYAWBNLKGMUEM-GOSISDBHSA-N 1 2 400.523 2.424 50 0 HEAALO C[C@H]1C[N@H+](Cc2cc(Cl)cc3c2OCOC3)CCN1c1nccn2cnnc12 ZINC000089939345 569269238 /nfs/dbraw/zinc/26/92/38/569269238.db2.gz YPAIPZVIMCYHIH-ZDUSSCGKSA-N 1 2 400.870 2.355 50 0 HEAALO C[C@H]1C[N@@H+](Cc2cc(Cl)cc3c2OCOC3)CCN1c1nccn2cnnc12 ZINC000089939345 569269239 /nfs/dbraw/zinc/26/92/39/569269239.db2.gz YPAIPZVIMCYHIH-ZDUSSCGKSA-N 1 2 400.870 2.355 50 0 HEAALO CC(C)c1[nH+]c2ccccc2n1CCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000253402646 569365708 /nfs/dbraw/zinc/36/57/08/569365708.db2.gz GNWUGDSQKBNJGP-SFHVURJKSA-N 1 2 419.485 2.417 50 0 biogenic HEAALO CCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000013007214 569406667 /nfs/dbraw/zinc/40/66/67/569406667.db2.gz YLEZLLVKHICILD-UHFFFAOYSA-N 1 2 404.488 2.241 50 0 HEAALO CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(c3[nH]cc[nH+]3)CC2)c1 ZINC000079048633 569425384 /nfs/dbraw/zinc/42/53/84/569425384.db2.gz NTXZRTMBNHYGQB-UHFFFAOYSA-N 1 2 403.913 2.035 50 0 HEAALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1ccc2c(c1)OCCO2 ZINC000079501938 569432844 /nfs/dbraw/zinc/43/28/44/569432844.db2.gz RMMHEGAFVQJBMC-UHFFFAOYSA-N 1 2 410.474 2.310 50 0 HEAALO Cc1c(NC(=O)NCc2ccc[nH+]c2N2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000040094858 571161923 /nfs/dbraw/zinc/16/19/23/571161923.db2.gz SEEZSMWFBVWPDB-UHFFFAOYSA-N 1 2 422.489 2.038 50 0 HEAALO CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000040118662 571174685 /nfs/dbraw/zinc/17/46/85/571174685.db2.gz ZKULFPUZMCCMEW-UHFFFAOYSA-N 1 2 405.498 2.431 50 0 HEAALO O=C(CCNC(=O)c1ccncc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000040130640 571182593 /nfs/dbraw/zinc/18/25/93/571182593.db2.gz GJVICCNAPBAHBS-UHFFFAOYSA-N 1 2 416.909 2.078 50 0 HEAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)NCc3ccncc3)CC2)c(OC)c1 ZINC000009071159 571218567 /nfs/dbraw/zinc/21/85/67/571218567.db2.gz IUIDLYPNCSOBMS-UHFFFAOYSA-N 1 2 412.490 2.066 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009330026 571248656 /nfs/dbraw/zinc/24/86/56/571248656.db2.gz OERSRGYSEPJQEZ-WTGUMLROSA-N 1 2 404.422 2.384 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009330026 571248657 /nfs/dbraw/zinc/24/86/57/571248657.db2.gz OERSRGYSEPJQEZ-WTGUMLROSA-N 1 2 404.422 2.384 50 0 HEAALO COc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4ccccc4C)CC3)NC2=O)cc1 ZINC000009526792 571265888 /nfs/dbraw/zinc/26/58/88/571265888.db2.gz YJVLCOYOCUVTSC-UHFFFAOYSA-N 1 2 406.486 2.353 50 0 HEAALO COc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4cccc(OC)c4)CC3)NC2=O)cc1 ZINC000009526794 571265954 /nfs/dbraw/zinc/26/59/54/571265954.db2.gz FTUBOZGUVDBYMB-UHFFFAOYSA-N 1 2 422.485 2.054 50 0 biogenic HEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c(OC)c1 ZINC000009526712 571265974 /nfs/dbraw/zinc/26/59/74/571265974.db2.gz MMGYHCURGZDCGZ-UHFFFAOYSA-N 1 2 422.485 2.054 50 0 HEAALO O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000077100390 571311251 /nfs/dbraw/zinc/31/12/51/571311251.db2.gz KLVSJINATDHREN-UHFFFAOYSA-N 1 2 403.368 2.039 50 0 HEAALO CCS(=O)(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(OC)cc2)CC1 ZINC000005980663 132308920 /nfs/dbraw/zinc/30/89/20/132308920.db2.gz DBDHPCQADKCHQU-UHFFFAOYSA-N 1 2 404.536 2.165 50 0 HEAALO CN(CCc1[nH]c2ccc(F)cc2[nH+]1)c1nc2nonc2nc1N1CCSCC1 ZINC000011819287 132351122 /nfs/dbraw/zinc/35/11/22/132351122.db2.gz WGMYMQQMDZIVHP-UHFFFAOYSA-N 1 2 414.470 2.260 50 0 HEAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000011938007 132352556 /nfs/dbraw/zinc/35/25/56/132352556.db2.gz KSKADJGURGNQOI-JOCHJYFZSA-N 1 2 424.520 2.173 50 0 HEAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000011938007 132352557 /nfs/dbraw/zinc/35/25/57/132352557.db2.gz KSKADJGURGNQOI-JOCHJYFZSA-N 1 2 424.520 2.173 50 0 HEAALO CCN(CC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC[N@H+](C)C3 ZINC000031812163 520566643 /nfs/dbraw/zinc/56/66/43/520566643.db2.gz JNHNWARTAWYISH-UHFFFAOYSA-N 1 2 403.552 2.185 50 0 HEAALO CCN(CC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC[N@@H+](C)C3 ZINC000031812163 520566657 /nfs/dbraw/zinc/56/66/57/520566657.db2.gz JNHNWARTAWYISH-UHFFFAOYSA-N 1 2 403.552 2.185 50 0 HEAALO COc1c2c(c(S(=O)(=O)N(C)Cc3ccccc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040309236 521884097 /nfs/dbraw/zinc/88/40/97/521884097.db2.gz SZRASJWBXIVRGM-UHFFFAOYSA-N 1 2 404.488 2.233 50 0 biogenic HEAALO COc1c2c(c(S(=O)(=O)N(C)Cc3ccccc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040309236 521884099 /nfs/dbraw/zinc/88/40/99/521884099.db2.gz SZRASJWBXIVRGM-UHFFFAOYSA-N 1 2 404.488 2.233 50 0 biogenic HEAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)N1CCNC1=O)CC2 ZINC000036387041 523051505 /nfs/dbraw/zinc/05/15/05/523051505.db2.gz LINKIYFKXIOXIF-LJQANCHMSA-N 1 2 401.488 2.265 50 0 HEAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)N1CCNC1=O)CC2 ZINC000036387041 523051510 /nfs/dbraw/zinc/05/15/10/523051510.db2.gz LINKIYFKXIOXIF-LJQANCHMSA-N 1 2 401.488 2.265 50 0 HEAALO CC[C@@H](c1nnc(Sc2cc(C)nc(C)n2)n1CCN1CCOCC1)[NH+](C)C ZINC000032769902 523130369 /nfs/dbraw/zinc/13/03/69/523130369.db2.gz NBJPKPPCBYACMT-INIZCTEOSA-N 1 2 405.572 2.181 50 0 HEAALO COc1ccccc1[C@@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)c1[nH+]ccn1C ZINC000032842414 524736961 /nfs/dbraw/zinc/73/69/61/524736961.db2.gz PANUFIXGRRJMHW-OAQYLSRUSA-N 1 2 417.469 2.124 50 0 HEAALO Cc1[nH+]c2ccccc2n1CC(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 ZINC000042060930 527164374 /nfs/dbraw/zinc/16/43/74/527164374.db2.gz JPDACUXDYAPRFR-UHFFFAOYSA-N 1 2 415.501 2.215 50 0 HEAALO Cc1nc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3c(-c3cccc(Cl)c3)n2n1 ZINC000040398350 527201749 /nfs/dbraw/zinc/20/17/49/527201749.db2.gz DQGGGJCGNXYXOP-UHFFFAOYSA-N 1 2 424.892 2.400 50 0 HEAALO O=c1c(Cl)c(NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cnn1Cc1ccccc1 ZINC000032908998 527452209 /nfs/dbraw/zinc/45/22/09/527452209.db2.gz IHXOQCYUOWACFG-IEBWSBKVSA-N 1 2 418.925 2.094 50 0 HEAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@H]1c1ccccc1 ZINC000002710041 557744710 /nfs/dbraw/zinc/74/47/10/557744710.db2.gz MCTSDPAJWCMSEQ-GOSISDBHSA-N 1 2 420.469 2.311 50 0 HEAALO CC(C)[C@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022849476 557838856 /nfs/dbraw/zinc/83/88/56/557838856.db2.gz JZWADTNMRUZMGT-QHCPKHFHSA-N 1 2 418.557 2.269 50 0 HEAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccccc1 ZINC000019817447 558287861 /nfs/dbraw/zinc/28/78/61/558287861.db2.gz SHBRWXOKMRLBAS-HXUWFJFHSA-N 1 2 419.485 2.285 50 0 HEAALO CCc1ccc(C(=O)C[C@]2(O)c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000020414330 558361051 /nfs/dbraw/zinc/36/10/51/558361051.db2.gz UUBFXMNQKJKJDE-DEOSSOPVSA-N 1 2 407.514 2.261 50 0 HEAALO CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC[NH+]3CCOCC3)ccc12 ZINC000020533574 558384863 /nfs/dbraw/zinc/38/48/63/558384863.db2.gz VDAWWRNMLHUJBG-MRXNPFEDSA-N 1 2 402.491 2.270 50 0 HEAALO O=C(C[NH+]1CCN(Cc2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1 ZINC000022792572 558512221 /nfs/dbraw/zinc/51/22/21/558512221.db2.gz JATRXYJITNAFJX-UHFFFAOYSA-N 1 2 424.423 2.442 50 0 HEAALO O=C(CN1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1 ZINC000022792572 558512224 /nfs/dbraw/zinc/51/22/24/558512224.db2.gz JATRXYJITNAFJX-UHFFFAOYSA-N 1 2 424.423 2.442 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+]([C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1 ZINC000022912336 558519741 /nfs/dbraw/zinc/51/97/41/558519741.db2.gz KNMNPHWAXTZLMF-SLFFLAALSA-N 1 2 400.567 2.444 50 0 HEAALO Cc1ccccc1NC(=O)[C@H](C)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000022929568 558523683 /nfs/dbraw/zinc/52/36/83/558523683.db2.gz LSCKNPPOYGRNDN-GGPKGHCWSA-N 1 2 400.567 2.444 50 0 HEAALO Cc1cc(N2CCN(C(=S)NCCC[NH+]3CCOCC3)CC2)nc2ccccc12 ZINC000013693138 558574608 /nfs/dbraw/zinc/57/46/08/558574608.db2.gz ANTWSRFHRDFNKO-UHFFFAOYSA-N 1 2 413.591 2.262 50 0 HEAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CN1C(=O)C(=O)N(C)C1=O)CC2 ZINC000023846604 558577705 /nfs/dbraw/zinc/57/77/05/558577705.db2.gz ONSQRYNMDGCJLL-IBGZPJMESA-N 1 2 409.442 2.029 50 0 HEAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CN1C(=O)C(=O)N(C)C1=O)CC2 ZINC000023846604 558577707 /nfs/dbraw/zinc/57/77/07/558577707.db2.gz ONSQRYNMDGCJLL-IBGZPJMESA-N 1 2 409.442 2.029 50 0 HEAALO Cn1cnnc1C1CC[NH+](CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)CC1 ZINC000024656831 558606360 /nfs/dbraw/zinc/60/63/60/558606360.db2.gz OUUPJCNSSMNECX-JOCHJYFZSA-N 1 2 408.506 2.126 50 0 HEAALO CCCn1ccnc1SCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000024863526 558617916 /nfs/dbraw/zinc/61/79/16/558617916.db2.gz VCUXETQASFFDID-UHFFFAOYSA-N 1 2 402.520 2.458 50 0 HEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 ZINC000014241589 558644308 /nfs/dbraw/zinc/64/43/08/558644308.db2.gz UVHLBXDAXFNWES-UHFFFAOYSA-N 1 2 407.474 2.113 50 0 HEAALO CC(C)C[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014540517 558659703 /nfs/dbraw/zinc/65/97/03/558659703.db2.gz MJEBCFYYOCKCEU-RBUKOAKNSA-N 1 2 415.925 2.083 50 0 HEAALO CC(C)C[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014540517 558659706 /nfs/dbraw/zinc/65/97/06/558659706.db2.gz MJEBCFYYOCKCEU-RBUKOAKNSA-N 1 2 415.925 2.083 50 0 HEAALO COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CC[N@H+](Cc2cnn(C)c2)C3)cc1 ZINC000014732224 558665636 /nfs/dbraw/zinc/66/56/36/558665636.db2.gz UZXHYDJPXYRQKS-UHFFFAOYSA-N 1 2 422.533 2.128 50 0 HEAALO COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CC[N@@H+](Cc2cnn(C)c2)C3)cc1 ZINC000014732224 558665640 /nfs/dbraw/zinc/66/56/40/558665640.db2.gz UZXHYDJPXYRQKS-UHFFFAOYSA-N 1 2 422.533 2.128 50 0 HEAALO C[C@@H]1CN(C(=O)C[N@H+](Cc2ccco2)Cc2ccc(C(=O)NC3CC3)cc2)CCO1 ZINC000026927078 558667209 /nfs/dbraw/zinc/66/72/09/558667209.db2.gz SQJDELKPNWJMJG-QGZVFWFLSA-N 1 2 411.502 2.421 50 0 HEAALO C[C@@H]1CN(C(=O)C[N@@H+](Cc2ccco2)Cc2ccc(C(=O)NC3CC3)cc2)CCO1 ZINC000026927078 558667212 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CCCNC(=O)C[NH+]1CCN(c2nc3c(Cl)c(C)nn3c3ccccc32)CC1 ZINC000016737909 558802989 /nfs/dbraw/zinc/80/29/89/558802989.db2.gz BQEKZCGCYBQRJG-UHFFFAOYSA-N 1 2 400.914 2.493 50 0 HEAALO O=S(=O)(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530894 558812397 /nfs/dbraw/zinc/81/23/97/558812397.db2.gz FLMYQIXKVWHRTK-UHFFFAOYSA-N 1 2 405.499 2.117 50 0 HEAALO O=S(=O)(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530894 558812398 /nfs/dbraw/zinc/81/23/98/558812398.db2.gz FLMYQIXKVWHRTK-UHFFFAOYSA-N 1 2 405.499 2.117 50 0 HEAALO COCCn1c(CN2CC[N@H+](C)[C@H](C)C2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000039509112 558821939 /nfs/dbraw/zinc/82/19/39/558821939.db2.gz VOFWLWXDCFMKAD-QGZVFWFLSA-N 1 2 412.600 2.019 50 0 HEAALO COCCn1c(CN2CC[N@@H+](C)[C@H](C)C2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000039509112 558821940 /nfs/dbraw/zinc/82/19/40/558821940.db2.gz VOFWLWXDCFMKAD-QGZVFWFLSA-N 1 2 412.600 2.019 50 0 HEAALO CC[NH+]1CCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)CC1 ZINC000019223017 558852399 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Cc1ccc(-n2cc(C[N@@H+]3CCn4nc([C@H](O)c5nccn5C)cc4C3)cn2)cc1 ZINC000220605862 568507372 /nfs/dbraw/zinc/50/73/72/568507372.db2.gz IAMKRWBMSLJBGE-NRFANRHFSA-N 1 2 403.490 2.208 50 0 HEAALO CCCCOc1ccc(-c2nnc(C[N@@H+]3CCC[C@H](CS(N)(=O)=O)C3)o2)cc1 ZINC000095397236 568604382 /nfs/dbraw/zinc/60/43/82/568604382.db2.gz QEJBXGSHEGVZLF-HNNXBMFYSA-N 1 2 408.524 2.416 50 0 HEAALO CCCCOc1ccc(-c2nnc(C[N@H+]3CCC[C@H](CS(N)(=O)=O)C3)o2)cc1 ZINC000095397236 568604383 /nfs/dbraw/zinc/60/43/83/568604383.db2.gz QEJBXGSHEGVZLF-HNNXBMFYSA-N 1 2 408.524 2.416 50 0 HEAALO O=C(NC1CCOCC1)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000020449221 568608701 /nfs/dbraw/zinc/60/87/01/568608701.db2.gz MNQBUIJUMFPJMT-QPJJXVBHSA-N 1 2 410.518 2.414 50 0 HEAALO COc1ccc(C(=O)N(C)CCCn2cc[nH+]c2)nc1I ZINC000095445823 568611802 /nfs/dbraw/zinc/61/18/02/568611802.db2.gz AADZUZYSLLZPQD-UHFFFAOYSA-N 1 2 400.220 2.054 50 0 HEAALO COc1ccc(OC)c2c1C[N@H+](C[C@@H](O)COc1cccc(C(C)=O)c1)C[C@H]2O ZINC000040120258 568620535 /nfs/dbraw/zinc/62/05/35/568620535.db2.gz VKHDSJUQOZRMLQ-VQIMIIECSA-N 1 2 401.459 2.195 50 0 HEAALO COc1ccc(OC)c2c1C[N@@H+](C[C@@H](O)COc1cccc(C(C)=O)c1)C[C@H]2O ZINC000040120258 568620537 /nfs/dbraw/zinc/62/05/37/568620537.db2.gz VKHDSJUQOZRMLQ-VQIMIIECSA-N 1 2 401.459 2.195 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@H](C)c1ccccc1 ZINC000095482532 568634777 /nfs/dbraw/zinc/63/47/77/568634777.db2.gz DFMLCRJJZLOZAE-QGZVFWFLSA-N 1 2 401.532 2.422 50 0 HEAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)NCc1ccco1 ZINC000020932034 568651799 /nfs/dbraw/zinc/65/17/99/568651799.db2.gz NGEKPEXWLFZHQY-GOSISDBHSA-N 1 2 416.474 2.466 50 0 HEAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)NCc1ccco1 ZINC000020932034 568651802 /nfs/dbraw/zinc/65/18/02/568651802.db2.gz NGEKPEXWLFZHQY-GOSISDBHSA-N 1 2 416.474 2.466 50 0 HEAALO Cc1cc(NC(=O)C(=O)NC[C@H](c2cccn2C)[N@@H+]2CCc3ccccc3C2)no1 ZINC000021155488 568673705 /nfs/dbraw/zinc/67/37/05/568673705.db2.gz XQYVCRQTKDWIHX-LJQANCHMSA-N 1 2 407.474 2.176 50 0 HEAALO Cc1cc(NC(=O)C(=O)NC[C@H](c2cccn2C)[N@H+]2CCc3ccccc3C2)no1 ZINC000021155488 568673708 /nfs/dbraw/zinc/67/37/08/568673708.db2.gz XQYVCRQTKDWIHX-LJQANCHMSA-N 1 2 407.474 2.176 50 0 HEAALO O=C(c1ccc(-n2cnnn2)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000025203448 568759204 /nfs/dbraw/zinc/75/92/04/568759204.db2.gz UUCZCLHWPFRBGW-UHFFFAOYSA-N 1 2 412.881 2.153 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1)S2 ZINC000022578220 568770475 /nfs/dbraw/zinc/77/04/75/568770475.db2.gz JWQXQCLIWPVPOW-INIZCTEOSA-N 1 2 421.954 2.412 50 0 HEAALO Cc1ccc2nc3c(cc(C(=O)N4CC[NH+](C)CC4)n3Cc3ccccc3)c(=O)n2c1 ZINC000056981644 568822475 /nfs/dbraw/zinc/82/24/75/568822475.db2.gz GRNXUJDMSHHKSG-UHFFFAOYSA-N 1 2 415.497 2.394 50 0 HEAALO CSc1ccccc1NC(=O)C(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056997841 568822859 /nfs/dbraw/zinc/82/28/59/568822859.db2.gz ZOKCTNKDDJQQEA-UHFFFAOYSA-N 1 2 416.522 2.425 50 0 HEAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414280 568833344 /nfs/dbraw/zinc/83/33/44/568833344.db2.gz MYCGFDSLFMQSER-NRFANRHFSA-N 1 2 424.476 2.429 50 0 HEAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000057439714 568836813 /nfs/dbraw/zinc/83/68/13/568836813.db2.gz MVUGWVGEXZQXOL-UHFFFAOYSA-N 1 2 412.881 2.387 50 0 HEAALO COC(=O)c1ccc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2OC)cc1 ZINC000012551749 568853695 /nfs/dbraw/zinc/85/36/95/568853695.db2.gz RTWKFSBHOLVWAT-GOSISDBHSA-N 1 2 415.471 2.283 50 0 HEAALO CC(C)(CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)[NH+]1CCOCC1 ZINC000012556942 568855960 /nfs/dbraw/zinc/85/59/60/568855960.db2.gz XJIPEBMSEOXWJV-UHFFFAOYSA-N 1 2 417.531 2.328 50 0 HEAALO CCn1ccnc1C[NH+]1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299800130 568876739 /nfs/dbraw/zinc/87/67/39/568876739.db2.gz WBZBMVBIWYAIHX-FQEVSTJZSA-N 1 2 416.497 2.313 50 0 HEAALO COCCn1ccc2c1cccc2OCC(=O)N1CC[NH+](CCc2ccccn2)CC1 ZINC000263588651 568884286 /nfs/dbraw/zinc/88/42/86/568884286.db2.gz WRQVUDQCXJKMPV-UHFFFAOYSA-N 1 2 422.529 2.448 50 0 HEAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000031313286 568922909 /nfs/dbraw/zinc/92/29/09/568922909.db2.gz VBPGMAKLPLKSFS-KRWDZBQOSA-N 1 2 422.485 2.122 50 0 HEAALO Cn1ncc2c1nc(NCCCn1cc[nH+]c1)nc2N1CCN(c2ccccc2)CC1 ZINC000031809604 568932196 /nfs/dbraw/zinc/93/21/96/568932196.db2.gz VDRXSHWFGYLRLM-UHFFFAOYSA-N 1 2 417.521 2.389 50 0 HEAALO Cc1nn2c(nc(N3CC[NH+]([C@@H]4CCS(=O)(=O)C4)CC3)c3ccccc32)c1Cl ZINC000015514002 568944576 /nfs/dbraw/zinc/94/45/76/568944576.db2.gz SYCVXDKFIITIPI-CQSZACIVSA-N 1 2 419.938 2.153 50 0 HEAALO COC(=O)C[C@H](c1cnn(C)c1)c1oc(C[N@@H+]2CCc3ccccc3C2)cc(=O)c1O ZINC000524729794 569051597 /nfs/dbraw/zinc/05/15/97/569051597.db2.gz JKWDAZVOPMOELR-LJQANCHMSA-N 1 2 423.469 2.332 50 0 HEAALO COC(=O)C[C@H](c1cnn(C)c1)c1oc(C[N@H+]2CCc3ccccc3C2)cc(=O)c1O ZINC000524729794 569051598 /nfs/dbraw/zinc/05/15/98/569051598.db2.gz JKWDAZVOPMOELR-LJQANCHMSA-N 1 2 423.469 2.332 50 0 HEAALO COc1ccc([C@H](NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c2[nH+]ccn2C)cc1 ZINC000016475012 569053566 /nfs/dbraw/zinc/05/35/66/569053566.db2.gz IUIAIEPOGWIUCG-SFHVURJKSA-N 1 2 404.426 2.174 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@@H](O)C1)c(=S)n2C[N@@H+]1CCC[C@H](O)C1 ZINC000006593301 569068783 /nfs/dbraw/zinc/06/87/83/569068783.db2.gz PATYJBMIANBGNX-DLBZAZTESA-N 1 2 420.579 2.399 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@@H](O)C1)c(=S)n2C[N@H+]1CCC[C@H](O)C1 ZINC000006593301 569068784 /nfs/dbraw/zinc/06/87/84/569068784.db2.gz PATYJBMIANBGNX-DLBZAZTESA-N 1 2 420.579 2.399 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)NCCc4nncn4C)csc3C2)nc1 ZINC000426420053 569072835 /nfs/dbraw/zinc/07/28/35/569072835.db2.gz IRRYZBWLFCAUDT-UHFFFAOYSA-N 1 2 410.547 2.365 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)NCCc4nncn4C)csc3C2)nc1 ZINC000426420053 569072836 /nfs/dbraw/zinc/07/28/36/569072836.db2.gz IRRYZBWLFCAUDT-UHFFFAOYSA-N 1 2 410.547 2.365 50 0 HEAALO CC[C@H](C)N1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 ZINC000036024510 569077558 /nfs/dbraw/zinc/07/75/58/569077558.db2.gz LKCHJZQDSXPQBX-LPHOPBHVSA-N 1 2 423.579 2.431 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC3(CC2)[NH2+][C@@H](C(C)C)C(=O)N3CC2CC2)cc1 ZINC000036024602 569077649 /nfs/dbraw/zinc/07/76/49/569077649.db2.gz SJEQTCRJSUHQAQ-IBGZPJMESA-N 1 2 405.564 2.342 50 0 HEAALO O=C(NC[C@@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036253737 569119955 /nfs/dbraw/zinc/11/99/55/569119955.db2.gz MKGUVFMLVZOVQY-LEWJYISDSA-N 1 2 417.525 2.438 50 0 HEAALO O=C(NC[C@H]1CCCO1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036253741 569120113 /nfs/dbraw/zinc/12/01/13/569120113.db2.gz MKGUVFMLVZOVQY-RTWAWAEBSA-N 1 2 417.525 2.438 50 0 HEAALO NC(=O)C1CC[NH+](Cc2nnc3cc(-c4nc(-c5ccccc5)no4)ccn32)CC1 ZINC000169777109 569173023 /nfs/dbraw/zinc/17/30/23/569173023.db2.gz CMCRQQJZPGBYSM-UHFFFAOYSA-N 1 2 403.446 2.144 50 0 HEAALO COc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1Cl ZINC000065212901 569197458 /nfs/dbraw/zinc/19/74/58/569197458.db2.gz XREMBVUSBQQCSA-HNNXBMFYSA-N 1 2 416.909 2.140 50 0 HEAALO COc1cc(NC(=O)Cn2cc[nH+]c2-c2ccnc(N3CCOCC3)c2)cc(OC)c1 ZINC000065220559 569198122 /nfs/dbraw/zinc/19/81/22/569198122.db2.gz JFVFPCTXRNXRLI-UHFFFAOYSA-N 1 2 423.473 2.438 50 0 HEAALO O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCCn1cc[nH+]c1 ZINC000524734876 569213806 /nfs/dbraw/zinc/21/38/06/569213806.db2.gz GJVFVSJZYRBZLW-NRFANRHFSA-N 1 2 415.453 2.204 50 0 HEAALO CC[C@]1([NH+]2CCN(C(=O)Nc3ccccc3Cl)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292199 569219700 /nfs/dbraw/zinc/21/97/00/569219700.db2.gz HAQIHFAVKXVLDB-SFHVURJKSA-N 1 2 414.959 2.304 50 0 HEAALO O=C(c1ccncc1I)N1CC[NH+](Cc2cccnc2)CC1 ZINC000089794015 569265307 /nfs/dbraw/zinc/26/53/07/569265307.db2.gz HQEVTSMZWARSOR-UHFFFAOYSA-N 1 2 408.243 2.039 50 0 HEAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)C1=O ZINC000252444233 569286018 /nfs/dbraw/zinc/28/60/18/569286018.db2.gz XKSHWGCWLPXFFS-AVRDEDQJSA-N 1 2 409.490 2.051 50 0 HEAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)C1=O ZINC000252444233 569286020 /nfs/dbraw/zinc/28/60/20/569286020.db2.gz XKSHWGCWLPXFFS-AVRDEDQJSA-N 1 2 409.490 2.051 50 0 HEAALO O=C(C[NH+]1CCN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CC1)N1CCCC1 ZINC000037377212 569288266 /nfs/dbraw/zinc/28/82/66/569288266.db2.gz YGCSMWDKNVFJCY-UHFFFAOYSA-N 1 2 403.433 2.292 50 0 HEAALO O=C(c1ccoc1)N1CC[NH+]([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000252494613 569290713 /nfs/dbraw/zinc/29/07/13/569290713.db2.gz NZVFODNFVHHZSQ-UXHICEINSA-N 1 2 417.531 2.327 50 0 HEAALO CC[NH+]1CCN(C(=O)[C@H](C)n2ccs/c2=N\C(=O)c2cccc(OC)c2)CC1 ZINC000037428306 569298807 /nfs/dbraw/zinc/29/88/07/569298807.db2.gz MOLFQRCCSFMMNG-ANNUQZOISA-N 1 2 402.520 2.024 50 0 HEAALO COc1ccc(Cl)cc1NC(=O)C[N@H+](C)Cc1nn2c(nc(C)cc2=O)s1 ZINC000007683133 569300533 /nfs/dbraw/zinc/30/05/33/569300533.db2.gz LGUIMHNESYWUAA-UHFFFAOYSA-N 1 2 407.883 2.192 50 0 HEAALO COc1ccc(Cl)cc1NC(=O)C[N@@H+](C)Cc1nn2c(nc(C)cc2=O)s1 ZINC000007683133 569300534 /nfs/dbraw/zinc/30/05/34/569300534.db2.gz LGUIMHNESYWUAA-UHFFFAOYSA-N 1 2 407.883 2.192 50 0 HEAALO C[C@H](C(=O)NC(=O)NC1CC1)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027774030 569393985 /nfs/dbraw/zinc/39/39/85/569393985.db2.gz MDCHXQUOTXVTEQ-CYBMUJFWSA-N 1 2 414.428 2.080 50 0 HEAALO C[C@H](C(=O)NC(=O)NC1CC1)[NH+]1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027774030 569393986 /nfs/dbraw/zinc/39/39/86/569393986.db2.gz MDCHXQUOTXVTEQ-CYBMUJFWSA-N 1 2 414.428 2.080 50 0 HEAALO O=S(=O)(c1cccs1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccccc1Cl ZINC000013371114 569412942 /nfs/dbraw/zinc/41/29/42/569412942.db2.gz RBWRNDFRXDOEIN-KBPBESRZSA-N 1 2 405.950 2.131 50 0 HEAALO CCOC(=O)c1ncn(C2CCN(C(=O)c3cccc(Cn4cc[nH+]c4)c3)CC2)c1N ZINC000328591789 569415206 /nfs/dbraw/zinc/41/52/06/569415206.db2.gz JQINANIWVANSQX-UHFFFAOYSA-N 1 2 422.489 2.364 50 0 HEAALO CCN1[NH+]=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccccc1Cl)c3=O ZINC000008706164 571103472 /nfs/dbraw/zinc/10/34/72/571103472.db2.gz WXGSLBMBBYFWHI-GFCCVEGCSA-N 1 2 400.870 2.375 50 0 HEAALO O=C(NC[C@@H](c1ccccc1)[NH+]1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059915 571146909 /nfs/dbraw/zinc/14/69/09/571146909.db2.gz OGTTULDBIYBETN-RXVVDRJESA-N 1 2 411.477 2.368 50 0 HEAALO COc1cccc(C(=O)NC2CC[NH+]([C@H](C)C(=O)Nc3c(C)nn(C)c3C)CC2)c1 ZINC000040091303 571161247 /nfs/dbraw/zinc/16/12/47/571161247.db2.gz CWZQFXDHIVPVRI-MRXNPFEDSA-N 1 2 413.522 2.267 50 0 HEAALO Cc1c(NC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C ZINC000040094861 571162036 /nfs/dbraw/zinc/16/20/36/571162036.db2.gz WYOGZCJODUPYED-UHFFFAOYSA-N 1 2 422.489 2.038 50 0 HEAALO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000040118666 571174758 /nfs/dbraw/zinc/17/47/58/571174758.db2.gz QLJRYVOLGVYXHO-UHFFFAOYSA-N 1 2 413.865 2.072 50 0 HEAALO COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000245225000 571217537 /nfs/dbraw/zinc/21/75/37/571217537.db2.gz KAURHAOEXALGTQ-POAQFYNOSA-N 1 2 403.498 2.280 50 0 HEAALO COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000245225000 571217539 /nfs/dbraw/zinc/21/75/39/571217539.db2.gz KAURHAOEXALGTQ-POAQFYNOSA-N 1 2 403.498 2.280 50 0 HEAALO COc1ccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CC[N@H+]3C)c(=O)[nH]c2=O)cc1 ZINC000009329600 571248523 /nfs/dbraw/zinc/24/85/23/571248523.db2.gz HEIQAAVHMUZPEJ-HXUWFJFHSA-N 1 2 418.453 2.299 50 0 biogenic HEAALO COc1ccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C)c(=O)[nH]c2=O)cc1 ZINC000009329600 571248524 /nfs/dbraw/zinc/24/85/24/571248524.db2.gz HEIQAAVHMUZPEJ-HXUWFJFHSA-N 1 2 418.453 2.299 50 0 biogenic HEAALO COc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1 ZINC000021039900 571314870 /nfs/dbraw/zinc/31/48/70/571314870.db2.gz RMGGAXKIWISOOJ-UHFFFAOYSA-N 1 2 417.517 2.160 50 0 HEAALO COc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1 ZINC000021039900 571314872 /nfs/dbraw/zinc/31/48/72/571314872.db2.gz RMGGAXKIWISOOJ-UHFFFAOYSA-N 1 2 417.517 2.160 50 0 HEAALO O=S(=O)(c1ccc(F)cc1)N1CCOc2ccc(C[NH+]3CCOCC3)cc2C1 ZINC000581819967 1078789546 /nfs/dbraw/zinc/78/95/46/1078789546.db2.gz RJOJDPIPPPZTPJ-UHFFFAOYSA-N 1 2 406.479 2.241 50 0 HEAALO Cc1c[nH+]c(-c2ccncc2)n1[C@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 ZINC000575547947 1076344744 /nfs/dbraw/zinc/34/47/44/1076344744.db2.gz AYEICWSZQWLGQK-KRWDZBQOSA-N 1 2 400.508 2.240 50 0 HEAALO Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000001459337 132246585 /nfs/dbraw/zinc/24/65/85/132246585.db2.gz ZNAHOFKGHVUBTI-UHFFFAOYSA-N 1 2 421.549 2.343 50 0 HEAALO Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000001459337 132246586 /nfs/dbraw/zinc/24/65/86/132246586.db2.gz ZNAHOFKGHVUBTI-UHFFFAOYSA-N 1 2 421.549 2.343 50 0 HEAALO CC(=O)N1CCN(c2[nH+]cccc2CNC(=O)Cc2c(C)[nH]c3ccccc32)CC1 ZINC000012204397 132356767 /nfs/dbraw/zinc/35/67/67/132356767.db2.gz INXOKSDQKQTKDG-UHFFFAOYSA-N 1 2 405.502 2.399 50 0 HEAALO CCCC(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000040456073 519863023 /nfs/dbraw/zinc/86/30/23/519863023.db2.gz MYVQLUUNANYKMK-UHFFFAOYSA-N 1 2 401.507 2.098 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754848 520510282 /nfs/dbraw/zinc/51/02/82/520510282.db2.gz GHPYBPQCJLDXLX-RDTXWAMCSA-N 1 2 419.478 2.034 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754848 520510293 /nfs/dbraw/zinc/51/02/93/520510293.db2.gz GHPYBPQCJLDXLX-RDTXWAMCSA-N 1 2 419.478 2.034 50 0 HEAALO CCC(CC)C(=O)N1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000032829790 521490507 /nfs/dbraw/zinc/49/05/07/521490507.db2.gz SUDZVYRDWWUVBT-UHFFFAOYSA-N 1 2 401.559 2.157 50 0 HEAALO CCC(CC)C(=O)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000032829790 521490519 /nfs/dbraw/zinc/49/05/19/521490519.db2.gz SUDZVYRDWWUVBT-UHFFFAOYSA-N 1 2 401.559 2.157 50 0 HEAALO COc1cc(OC)cc([C@@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)c2[nH+]ccn2C)c1 ZINC000032843499 522875098 /nfs/dbraw/zinc/87/50/98/522875098.db2.gz MZHZMVPDODEVMS-MGPUTAFESA-N 1 2 422.485 2.461 50 0 HEAALO COc1cc(OC)cc([C@@H](Nc2nn3c(nc(C)cc3=O)s2)c2[nH+]ccn2C)c1 ZINC000032905156 522876702 /nfs/dbraw/zinc/87/67/02/522876702.db2.gz ICPUXDMEYOTKJJ-MRXNPFEDSA-N 1 2 412.475 2.412 50 0 HEAALO O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CC[NH+]1CCOCC1 ZINC000020102123 527470516 /nfs/dbraw/zinc/47/05/16/527470516.db2.gz MPIRPTHEDKFRPN-UHFFFAOYSA-N 1 2 410.865 2.092 50 0 HEAALO Nc1nc(SCCC(=O)N2CCN(c3cccc[nH+]3)CC2)nc2sccc21 ZINC000032801686 527558050 /nfs/dbraw/zinc/55/80/50/527558050.db2.gz PCQZQUZPAWMECX-UHFFFAOYSA-N 1 2 400.533 2.500 50 0 HEAALO Cc1nn(C)c2ncc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)cc12 ZINC000032237583 527684649 /nfs/dbraw/zinc/68/46/49/527684649.db2.gz IAMQZYZDWOUTBW-UHFFFAOYSA-N 1 2 407.474 2.006 50 0 HEAALO CCOc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=[NH+]2)cc1 ZINC000004914781 535747434 /nfs/dbraw/zinc/74/74/34/535747434.db2.gz WTQAIWTWAWSIMY-HXUWFJFHSA-N 1 2 421.501 2.091 50 0 HEAALO CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000010718697 535867188 /nfs/dbraw/zinc/86/71/88/535867188.db2.gz ZPCBLMLZUZUDBZ-LAUBAEHRSA-N 1 2 410.518 2.379 50 0 HEAALO CC(C)COC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691670 557372041 /nfs/dbraw/zinc/37/20/41/557372041.db2.gz IDPLMIGKWMASKW-VXKWHMMOSA-N 1 2 422.541 2.412 50 0 HEAALO CC(C)COC[C@@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691670 557372043 /nfs/dbraw/zinc/37/20/43/557372043.db2.gz IDPLMIGKWMASKW-VXKWHMMOSA-N 1 2 422.541 2.412 50 0 HEAALO COc1ccccc1N1CC[NH+](Cc2cccc(C(=O)N3CCN(C)CC3)c2)CC1 ZINC000034682389 557383925 /nfs/dbraw/zinc/38/39/25/557383925.db2.gz GIJHJPSXFAXSIO-UHFFFAOYSA-N 1 2 408.546 2.405 50 0 HEAALO O=C(c1cccnc1)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019771448 558280050 /nfs/dbraw/zinc/28/00/50/558280050.db2.gz YDDUOIZDLYCZTN-HXUWFJFHSA-N 1 2 408.502 2.233 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F ZINC000019791040 558282530 /nfs/dbraw/zinc/28/25/30/558282530.db2.gz HYYWPNYRZZIPTF-DZGCQCFKSA-N 1 2 413.400 2.198 50 0 HEAALO CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)Cn1nnnc1C[NH+]1CCCCCC1 ZINC000011935921 558300055 /nfs/dbraw/zinc/30/00/55/558300055.db2.gz JVOZAENWUDCKLX-UHFFFAOYSA-N 1 2 416.917 2.237 50 0 HEAALO COc1cc(OC)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000019877544 558300312 /nfs/dbraw/zinc/30/03/12/558300312.db2.gz BVOSNIWZJKOSSH-UHFFFAOYSA-N 1 2 414.458 2.399 50 0 HEAALO Cc1cccc(N2C(=O)C=C(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000019920815 558307185 /nfs/dbraw/zinc/30/71/85/558307185.db2.gz BOIGNQRWYHJEAV-UHFFFAOYSA-N 1 2 405.454 2.299 50 0 HEAALO COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000019939824 558313738 /nfs/dbraw/zinc/31/37/38/558313738.db2.gz YZVYYZUEYZGQOE-UHFFFAOYSA-N 1 2 416.528 2.021 50 0 HEAALO COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000019939824 558313739 /nfs/dbraw/zinc/31/37/39/558313739.db2.gz YZVYYZUEYZGQOE-UHFFFAOYSA-N 1 2 416.528 2.021 50 0 HEAALO COCCn1c(CN2CC[N@H+](C)[C@@H](C)C2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000020231883 558350103 /nfs/dbraw/zinc/35/01/03/558350103.db2.gz VOFWLWXDCFMKAD-KRWDZBQOSA-N 1 2 412.600 2.019 50 0 HEAALO COCCn1c(CN2CC[N@@H+](C)[C@@H](C)C2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000020231883 558350105 /nfs/dbraw/zinc/35/01/05/558350105.db2.gz VOFWLWXDCFMKAD-KRWDZBQOSA-N 1 2 412.600 2.019 50 0 HEAALO O=C(NCc1ccon1)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000020256301 558352253 /nfs/dbraw/zinc/35/22/53/558352253.db2.gz QAZKESMTMAHPNH-QPJJXVBHSA-N 1 2 407.474 2.424 50 0 HEAALO COc1ccccc1CN1C[C@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)CCC1=O ZINC000020351846 558356689 /nfs/dbraw/zinc/35/66/89/558356689.db2.gz HOFDOIQVELYSNA-HXUWFJFHSA-N 1 2 422.529 2.173 50 0 HEAALO Cc1oc2cc(OCC(=O)N3CC[NH+](CCO)CC3)ccc2c(=O)c1-c1ccccc1 ZINC000020663586 558398057 /nfs/dbraw/zinc/39/80/57/558398057.db2.gz LBIIEHQJKZJGRG-UHFFFAOYSA-N 1 2 422.481 2.284 50 0 biogenic HEAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@H](CCC(=O)N2CCOCC2)C1 ZINC000012431740 558406121 /nfs/dbraw/zinc/40/61/21/558406121.db2.gz GNPKJMSAPWPGIX-GOSISDBHSA-N 1 2 403.523 2.209 50 0 HEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000021122441 558431398 /nfs/dbraw/zinc/43/13/98/558431398.db2.gz SDPCIWNXIUZWRN-IBGZPJMESA-N 1 2 423.517 2.479 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000012805269 558473214 /nfs/dbraw/zinc/47/32/14/558473214.db2.gz YIKRZSFYICRVCP-UHFFFAOYSA-N 1 2 415.515 2.086 50 0 HEAALO C[C@@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 ZINC000004385788 558483064 /nfs/dbraw/zinc/48/30/64/558483064.db2.gz VBMHMEBXXOOSFN-CQSZACIVSA-N 1 2 415.925 2.367 50 0 HEAALO C[C@@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 ZINC000004385788 558483067 /nfs/dbraw/zinc/48/30/67/558483067.db2.gz VBMHMEBXXOOSFN-CQSZACIVSA-N 1 2 415.925 2.367 50 0 HEAALO Cc1cc(=O)c(C(=O)NCC(C)(C)[NH+]2CCOCC2)nn1-c1ccc(Cl)cc1 ZINC000012983254 558494350 /nfs/dbraw/zinc/49/43/50/558494350.db2.gz IETZZEVDFLBUDM-UHFFFAOYSA-N 1 2 404.898 2.035 50 0 HEAALO COc1ccccc1[C@H](C)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022779125 558509818 /nfs/dbraw/zinc/50/98/18/558509818.db2.gz SMZVHDDBFPNRCZ-KRWDZBQOSA-N 1 2 411.502 2.419 50 0 HEAALO C[C@H](C(=O)N1C[C@H](C)C[C@H](C)C1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022784167 558510577 /nfs/dbraw/zinc/51/05/77/558510577.db2.gz RFZGAVDCFVHSAJ-FGTMMUONSA-N 1 2 404.530 2.275 50 0 HEAALO CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022799291 558512546 /nfs/dbraw/zinc/51/25/46/558512546.db2.gz KJZDNMGXNKUAOT-HSZRJFAPSA-N 1 2 421.541 2.056 50 0 HEAALO CCS(=O)(=O)c1ncc(CN2CC[N@H+](C)[C@@H](C)C2)n1CCCc1ccccc1 ZINC000023130510 558537090 /nfs/dbraw/zinc/53/70/90/558537090.db2.gz XVSIIIMYDVWNRW-SFHVURJKSA-N 1 2 404.580 2.445 50 0 HEAALO CCS(=O)(=O)c1ncc(CN2CC[N@@H+](C)[C@@H](C)C2)n1CCCc1ccccc1 ZINC000023130510 558537092 /nfs/dbraw/zinc/53/70/92/558537092.db2.gz XVSIIIMYDVWNRW-SFHVURJKSA-N 1 2 404.580 2.445 50 0 HEAALO O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023200375 558542369 /nfs/dbraw/zinc/54/23/69/558542369.db2.gz UTBNJQJGROSFJF-UHFFFAOYSA-N 1 2 424.526 2.342 50 0 HEAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 ZINC000023369713 558552964 /nfs/dbraw/zinc/55/29/64/558552964.db2.gz HRSVSXIMDQJMLY-IAGOWNOFSA-N 1 2 406.958 2.401 50 0 HEAALO Cc1cc(N2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)nc(C(C)C)[nH+]1 ZINC000023700641 558568589 /nfs/dbraw/zinc/56/85/89/558568589.db2.gz CYVYMFVOCXHSDK-UHFFFAOYSA-N 1 2 402.520 2.274 50 0 HEAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)Nc1ccc(I)cc1 ZINC000023718563 558570417 /nfs/dbraw/zinc/57/04/17/558570417.db2.gz SPHGISQSIYOONI-UHFFFAOYSA-N 1 2 422.270 2.447 50 0 HEAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000024013811 558584669 /nfs/dbraw/zinc/58/46/69/558584669.db2.gz QBFTYNOOYINOPC-UHFFFAOYSA-N 1 2 404.536 2.037 50 0 HEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000024379477 558596629 /nfs/dbraw/zinc/59/66/29/558596629.db2.gz IMJSHLDWMVKNJA-LJQANCHMSA-N 1 2 411.477 2.327 50 0 HEAALO CN(C)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 ZINC000024688799 558607590 /nfs/dbraw/zinc/60/75/90/558607590.db2.gz SRIOOCPAIRZILT-UHFFFAOYSA-N 1 2 401.532 2.138 50 0 HEAALO CN(C)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 ZINC000024688799 558607593 /nfs/dbraw/zinc/60/75/93/558607593.db2.gz SRIOOCPAIRZILT-UHFFFAOYSA-N 1 2 401.532 2.138 50 0 HEAALO COC(=O)[C@H](c1ccccc1Cl)N1CC[NH+](CC(=O)N2CCC[C@H](C)C2)CC1 ZINC000024972504 558623392 /nfs/dbraw/zinc/62/33/92/558623392.db2.gz SKKKYMAONHVPOV-JXFKEZNVSA-N 1 2 407.942 2.430 50 0 HEAALO COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CC[NH+](CCO)CC1 ZINC000025637780 558646361 /nfs/dbraw/zinc/64/63/61/558646361.db2.gz FXPVBCKOTVUOEA-UHFFFAOYSA-N 1 2 406.486 2.298 50 0 HEAALO C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000014248686 558649076 /nfs/dbraw/zinc/64/90/76/558649076.db2.gz ZYDZGDBVBVDCMU-LLVKDONJSA-N 1 2 407.820 2.476 50 0 HEAALO C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[N@@H+](C)CC(=O)N1CCOCC1 ZINC000014248686 558649078 /nfs/dbraw/zinc/64/90/78/558649078.db2.gz ZYDZGDBVBVDCMU-LLVKDONJSA-N 1 2 407.820 2.476 50 0 HEAALO O=C(C[NH+]1CCC(NC(=O)NC[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1 ZINC000026283294 558658363 /nfs/dbraw/zinc/65/83/63/558658363.db2.gz XNUQVTGSJOWXMC-IBGZPJMESA-N 1 2 424.501 2.229 50 0 HEAALO CCN(CC(=O)NC(C)(C)C)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000026284219 558658397 /nfs/dbraw/zinc/65/83/97/558658397.db2.gz VJIISRGIQRFYCJ-UHFFFAOYSA-N 1 2 417.554 2.036 50 0 HEAALO Cc1ccc2c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3[NH+]3CCCCC3)coc2c1C ZINC000069981091 558665621 /nfs/dbraw/zinc/66/56/21/558665621.db2.gz GUTZEMSETPCQCK-MOPGFXCFSA-N 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ZINC000012754629 558459546 /nfs/dbraw/zinc/45/95/46/558459546.db2.gz QXYMHEHODLUGJS-KRWDZBQOSA-N 1 2 416.547 2.118 50 0 HEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nccs2)c(C)c1C ZINC000012754629 558459549 /nfs/dbraw/zinc/45/95/49/558459549.db2.gz QXYMHEHODLUGJS-KRWDZBQOSA-N 1 2 416.547 2.118 50 0 HEAALO O=C(C1CC[NH+](CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000012799210 558471049 /nfs/dbraw/zinc/47/10/49/558471049.db2.gz YBWOSQBCYVQBHF-HXUWFJFHSA-N 1 2 412.534 2.222 50 0 HEAALO CN(C)S(=O)(=O)c1ccccc1CNC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000022434709 558489762 /nfs/dbraw/zinc/48/97/62/558489762.db2.gz HDFQNFNHIOUZSV-UHFFFAOYSA-N 1 2 422.576 2.026 50 0 HEAALO COc1ccc(C[NH+]2CCN(CC(=O)N3CCc4ccccc4C3)CC2)cc1OC ZINC000022784859 558510605 /nfs/dbraw/zinc/51/06/05/558510605.db2.gz CRWAOYXNFHJQMZ-UHFFFAOYSA-N 1 2 409.530 2.406 50 0 HEAALO COc1ccc(CN2CC[NH+](CC(=O)N3CCc4ccccc4C3)CC2)cc1OC ZINC000022784859 558510606 /nfs/dbraw/zinc/51/06/06/558510606.db2.gz CRWAOYXNFHJQMZ-UHFFFAOYSA-N 1 2 409.530 2.406 50 0 HEAALO CC(=O)CCc1ccc(OC[C@H](O)C[N@@H+](C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000023389461 558556357 /nfs/dbraw/zinc/55/63/57/558556357.db2.gz VMWVKTKUYYAMTH-GOSISDBHSA-N 1 2 409.486 2.316 50 0 HEAALO CC(=O)CCc1ccc(OC[C@H](O)C[N@H+](C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000023389461 558556361 /nfs/dbraw/zinc/55/63/61/558556361.db2.gz VMWVKTKUYYAMTH-GOSISDBHSA-N 1 2 409.486 2.316 50 0 HEAALO COc1cc(-c2nc(CC(=O)NCCc3c[nH+]c[nH]3)cs2)cc(OC)c1OC ZINC000013689001 558571424 /nfs/dbraw/zinc/57/14/24/558571424.db2.gz ZGUCAJIETVOVKB-UHFFFAOYSA-N 1 2 402.476 2.460 50 0 HEAALO COc1cc(-c2nc(CC(=O)NCCc3c[nH]c[nH+]3)cs2)cc(OC)c1OC ZINC000013689001 558571426 /nfs/dbraw/zinc/57/14/26/558571426.db2.gz ZGUCAJIETVOVKB-UHFFFAOYSA-N 1 2 402.476 2.460 50 0 HEAALO O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023762589 558574755 /nfs/dbraw/zinc/57/47/55/558574755.db2.gz WXCCJYXNZJUXTL-UHFFFAOYSA-N 1 2 418.497 2.135 50 0 HEAALO CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000023800998 558576149 /nfs/dbraw/zinc/57/61/49/558576149.db2.gz XJAVCRDCNWDHSO-UHFFFAOYSA-N 1 2 416.547 2.116 50 0 HEAALO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccco1 ZINC000023866493 558578307 /nfs/dbraw/zinc/57/83/07/558578307.db2.gz UXOQRALTCBCCIB-NRFANRHFSA-N 1 2 418.497 2.360 50 0 HEAALO CCc1c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cnn1-c1ccc(OC)nn1 ZINC000024479262 558598751 /nfs/dbraw/zinc/59/87/51/558598751.db2.gz FZKVRYCDJSVFOO-UHFFFAOYSA-N 1 2 424.480 2.330 50 0 HEAALO O=C1c2ccccc2C(=O)N1CSc1nnc(NCCC[NH+]2CCOCC2)s1 ZINC000025561287 558643922 /nfs/dbraw/zinc/64/39/22/558643922.db2.gz QGHHPOITFVAKFW-UHFFFAOYSA-N 1 2 419.532 2.018 50 0 HEAALO Cc1cc(C(C)(C)C)ccc1OC[C@H](O)C[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000014242244 558644688 /nfs/dbraw/zinc/64/46/88/558644688.db2.gz MCEMAWAGZIJWCD-TZIWHRDSSA-N 1 2 404.551 2.355 50 0 HEAALO COc1ccc(C(=O)NCC(=O)NCCc2[nH+]ccn2Cc2ccccc2)cc1OC ZINC000026216665 558657317 /nfs/dbraw/zinc/65/73/17/558657317.db2.gz PAIPDNXZDXAMIG-UHFFFAOYSA-N 1 2 422.485 2.037 50 0 HEAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2cnn(C)c2C)C1 ZINC000014743251 558667790 /nfs/dbraw/zinc/66/77/90/558667790.db2.gz GAOCFHGKSFGFQE-LJQANCHMSA-N 1 2 403.527 2.219 50 0 HEAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2cnn(C)c2C)C1 ZINC000014743251 558667793 /nfs/dbraw/zinc/66/77/93/558667793.db2.gz GAOCFHGKSFGFQE-LJQANCHMSA-N 1 2 403.527 2.219 50 0 HEAALO CCCNc1cc(C(=O)NCCCn2cc[nH+]c2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014749014 558670197 /nfs/dbraw/zinc/67/01/97/558670197.db2.gz VPVWFGWSDGBDQW-UHFFFAOYSA-N 1 2 419.551 2.310 50 0 HEAALO COCCCCNC(=O)C[NH+]1CCN(Cc2ccc(Br)cc2F)CC1 ZINC000072272381 558691218 /nfs/dbraw/zinc/69/12/18/558691218.db2.gz SFFPMWCLOPVBFG-UHFFFAOYSA-N 1 2 416.335 2.249 50 0 HEAALO COc1ccc([C@H](NC(=O)CN2c3ccccc3OCCC2=O)c2[nH+]ccn2C)cc1 ZINC000029132998 558710507 /nfs/dbraw/zinc/71/05/07/558710507.db2.gz ZVYOVVFJQGWNJH-QFIPXVFZSA-N 1 2 420.469 2.450 50 0 HEAALO CCOC(=O)C1C(C[N@@H+]2CCCC[C@H]2C)=NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000015319726 558732378 /nfs/dbraw/zinc/73/23/78/558732378.db2.gz UUAOBMKNZCBXPM-BFUOFWGJSA-N 1 2 401.463 2.461 50 0 HEAALO CCOC(=O)C1C(C[N@H+]2CCCC[C@H]2C)=NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000015319726 558732380 /nfs/dbraw/zinc/73/23/80/558732380.db2.gz UUAOBMKNZCBXPM-BFUOFWGJSA-N 1 2 401.463 2.461 50 0 HEAALO Cc1cccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 ZINC000015346543 558734902 /nfs/dbraw/zinc/73/49/02/558734902.db2.gz OGIHTBKBGXNYRO-VPFXQZGESA-N 1 2 416.543 2.353 50 0 HEAALO CCOC(=O)C[C@H]1COCC[N@@H+]1Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000015961834 558764194 /nfs/dbraw/zinc/76/41/94/558764194.db2.gz VQVZEBAXPRSZOE-INIZCTEOSA-N 1 2 419.478 2.257 50 0 HEAALO CCOC(=O)C[C@H]1COCC[N@H+]1Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000015961834 558764197 /nfs/dbraw/zinc/76/41/97/558764197.db2.gz VQVZEBAXPRSZOE-INIZCTEOSA-N 1 2 419.478 2.257 50 0 HEAALO COc1ccc(NC(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)c(OC)c1 ZINC000038528334 558812019 /nfs/dbraw/zinc/81/20/19/558812019.db2.gz PSUQNCAMQIESHK-UHFFFAOYSA-N 1 2 412.494 2.448 50 0 HEAALO COc1ccc(NC(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)c(OC)c1 ZINC000038528334 558812021 /nfs/dbraw/zinc/81/20/21/558812021.db2.gz PSUQNCAMQIESHK-UHFFFAOYSA-N 1 2 412.494 2.448 50 0 HEAALO O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530919 558812429 /nfs/dbraw/zinc/81/24/29/558812429.db2.gz OFYDNGJAYJDPIO-UHFFFAOYSA-N 1 2 423.489 2.256 50 0 HEAALO O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530919 558812430 /nfs/dbraw/zinc/81/24/30/558812430.db2.gz OFYDNGJAYJDPIO-UHFFFAOYSA-N 1 2 423.489 2.256 50 0 HEAALO Cc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)c1 ZINC000038530900 558812478 /nfs/dbraw/zinc/81/24/78/558812478.db2.gz BBPMOJYJSKJSMB-UHFFFAOYSA-N 1 2 401.536 2.286 50 0 HEAALO Cc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)c1 ZINC000038530900 558812480 /nfs/dbraw/zinc/81/24/80/558812480.db2.gz BBPMOJYJSKJSMB-UHFFFAOYSA-N 1 2 401.536 2.286 50 0 HEAALO COc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)c1 ZINC000017082900 558815178 /nfs/dbraw/zinc/81/51/78/558815178.db2.gz LMMVKVQHJXZAJQ-UHFFFAOYSA-N 1 2 404.517 2.206 50 0 HEAALO O=C(NCc1ccccc1)c1[nH]cnc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033003818 558827035 /nfs/dbraw/zinc/82/70/35/558827035.db2.gz LKBFZCBTDJBUDL-UHFFFAOYSA-N 1 2 403.486 2.298 50 0 HEAALO Cc1nnc(C(=O)Nc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)s1 ZINC000033011003 558830285 /nfs/dbraw/zinc/83/02/85/558830285.db2.gz KSDOLDYGFLZUFA-UHFFFAOYSA-N 1 2 408.487 2.456 50 0 HEAALO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccco1 ZINC000018250306 558834619 /nfs/dbraw/zinc/83/46/19/558834619.db2.gz RCWFDWLKEBESJP-IBGZPJMESA-N 1 2 404.470 2.365 50 0 HEAALO CN(Cc1[nH]nc2c1CCCC2)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000055107508 558872551 /nfs/dbraw/zinc/87/25/51/558872551.db2.gz PELOSZDEBRDECQ-HWWNHIDJSA-N 1 2 421.545 2.151 50 0 HEAALO CN(Cc1[nH]nc2c1CCCC2)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000055107508 558872553 /nfs/dbraw/zinc/87/25/53/558872553.db2.gz PELOSZDEBRDECQ-HWWNHIDJSA-N 1 2 421.545 2.151 50 0 HEAALO CCOC(=O)N1CC[NH+]([C@H]2CCCN(C(=O)c3c(C)[nH]c(C(C)=O)c3C)C2)CC1 ZINC000055100498 558872667 /nfs/dbraw/zinc/87/26/67/558872667.db2.gz MECKMCZPRGOERU-KRWDZBQOSA-N 1 2 404.511 2.213 50 0 HEAALO COc1ccc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccs2)cc1OC ZINC000055568606 558882650 /nfs/dbraw/zinc/88/26/50/558882650.db2.gz GBKZYARRLRRITD-QGZVFWFLSA-N 1 2 417.531 2.114 50 0 HEAALO COc1ccc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccs2)cc1OC ZINC000055568606 558882654 /nfs/dbraw/zinc/88/26/54/558882654.db2.gz GBKZYARRLRRITD-QGZVFWFLSA-N 1 2 417.531 2.114 50 0 HEAALO COCC[NH+]1CCN(C(=O)c2cc(COc3ccc(Cl)cc3OC)on2)CC1 ZINC000019536797 558914036 /nfs/dbraw/zinc/91/40/36/558914036.db2.gz IYKCQCLNXKIUOG-UHFFFAOYSA-N 1 2 409.870 2.320 50 0 HEAALO CSc1cccc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)c1 ZINC000072117545 558927573 /nfs/dbraw/zinc/92/75/73/558927573.db2.gz HGNVEGTWHXPJKF-UHFFFAOYSA-N 1 2 414.535 2.389 50 0 HEAALO CSc1cccc(NC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)c1 ZINC000072117545 558927577 /nfs/dbraw/zinc/92/75/77/558927577.db2.gz HGNVEGTWHXPJKF-UHFFFAOYSA-N 1 2 414.535 2.389 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1NC(C)=O ZINC000019680375 558956688 /nfs/dbraw/zinc/95/66/88/558956688.db2.gz ALKDFVLEMCSQTK-UHFFFAOYSA-N 1 2 403.504 2.160 50 0 HEAALO Cc1ccnc(N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)n1 ZINC000065001602 558968635 /nfs/dbraw/zinc/96/86/35/558968635.db2.gz DGWPDPDTLGKTTC-UHFFFAOYSA-N 1 2 423.517 2.075 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)N3CCCc4ccccc43)cc2)CC1 ZINC000067603913 558988181 /nfs/dbraw/zinc/98/81/81/558988181.db2.gz GDGJCIRHTLXFHF-UHFFFAOYSA-N 1 2 413.543 2.357 50 0 HEAALO CCc1csc(-c2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)s2)n1 ZINC000033310137 559053821 /nfs/dbraw/zinc/05/38/21/559053821.db2.gz DWKIKCPUXJKNSS-UHFFFAOYSA-N 1 2 401.579 2.435 50 0 HEAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(F)cc1 ZINC000100041730 559129077 /nfs/dbraw/zinc/12/90/77/559129077.db2.gz JORMNJNVKZOTHG-SFHVURJKSA-N 1 2 411.433 2.004 50 0 HEAALO CC[N@@H+]1CCC[C@H]1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C ZINC000005058485 559238734 /nfs/dbraw/zinc/23/87/34/559238734.db2.gz YCRZMPWEZMVDCE-KRWDZBQOSA-N 1 2 419.547 2.474 50 0 HEAALO CC[N@H+]1CCC[C@H]1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C ZINC000005058485 559238735 /nfs/dbraw/zinc/23/87/35/559238735.db2.gz YCRZMPWEZMVDCE-KRWDZBQOSA-N 1 2 419.547 2.474 50 0 HEAALO Cn1cc[nH+]c1[C@H](NC(=O)C[C@H]1NC(=O)N(c2ccccc2)C1=O)c1ccccc1 ZINC000409414245 559249768 /nfs/dbraw/zinc/24/97/68/559249768.db2.gz JKNYPYNIXJZJSB-IEBWSBKVSA-N 1 2 403.442 2.141 50 0 HEAALO CCn1c2ccc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2[nH]c(=O)c1=O ZINC000005269317 560625628 /nfs/dbraw/zinc/62/56/28/560625628.db2.gz FLUCKTUPCBLOAV-CQSZACIVSA-N 1 2 403.442 2.386 50 0 HEAALO CCOc1ccccc1-n1c(=O)[nH]c(=O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1O ZINC000017197858 560704205 /nfs/dbraw/zinc/70/42/05/560704205.db2.gz QPWKSKUMOHGWKT-HXUWFJFHSA-N 1 2 418.453 2.347 50 0 biogenic HEAALO CCOc1ccccc1-n1c(=O)[nH]c(=O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1O ZINC000017197854 560704288 /nfs/dbraw/zinc/70/42/88/560704288.db2.gz QPWKSKUMOHGWKT-FQEVSTJZSA-N 1 2 418.453 2.347 50 0 biogenic HEAALO CCn1nc(C)c(CNc2c(=O)c(=O)c2N2CC[NH+](Cc3ccccc3)CC2)c1C ZINC000101703796 560798533 /nfs/dbraw/zinc/79/85/33/560798533.db2.gz SUEVGAYQVUVBTE-UHFFFAOYSA-N 1 2 407.518 2.050 50 0 HEAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000049539858 568451085 /nfs/dbraw/zinc/45/10/85/568451085.db2.gz GAFQHHRJQAUGEG-VAWYXSNFSA-N 1 2 417.491 2.114 50 0 HEAALO COC(=O)c1ccc(Cl)c(Cc2noc(C(=O)NCCCn3cc[nH+]c3)n2)c1 ZINC000049547477 568451621 /nfs/dbraw/zinc/45/16/21/568451621.db2.gz UFROQUVMSWBDCH-UHFFFAOYSA-N 1 2 403.826 2.117 50 0 HEAALO C[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccc(OCCN3CCOCC3)cc1)C2 ZINC000219422868 568491670 /nfs/dbraw/zinc/49/16/70/568491670.db2.gz LHAQZFIPMPJJBR-GOSISDBHSA-N 1 2 400.523 2.053 50 0 HEAALO C[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccc(OCCN3CCOCC3)cc1)C2 ZINC000219422868 568491671 /nfs/dbraw/zinc/49/16/71/568491671.db2.gz LHAQZFIPMPJJBR-GOSISDBHSA-N 1 2 400.523 2.053 50 0 HEAALO Cc1ccc(C)n1-c1ccc[nH+]c1N1CCC(C(=O)NCCN2CCOCC2)CC1 ZINC000033034535 568510611 /nfs/dbraw/zinc/51/06/11/568510611.db2.gz XTZWWOOYATVYGW-UHFFFAOYSA-N 1 2 411.550 2.154 50 0 HEAALO CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5cccc[nH+]5)CC4)ncn23)s1 ZINC000020384261 568603134 /nfs/dbraw/zinc/60/31/34/568603134.db2.gz VODIVYSXUSFLOA-UHFFFAOYSA-N 1 2 422.514 2.017 50 0 HEAALO CCc1ccc(-n2c(O)c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020410454 568605172 /nfs/dbraw/zinc/60/51/72/568605172.db2.gz WRVFUZUNWYBQFO-FQEVSTJZSA-N 1 2 423.469 2.046 50 0 biogenic HEAALO O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000095474821 568629627 /nfs/dbraw/zinc/62/96/27/568629627.db2.gz IRQDGPLJAZJOMO-QGZVFWFLSA-N 1 2 411.897 2.244 50 0 HEAALO CC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2ccccc2C)CC1 ZINC000020730269 568640946 /nfs/dbraw/zinc/64/09/46/568640946.db2.gz RSJJVOQDTGFZLW-UHFFFAOYSA-N 1 2 404.580 2.337 50 0 HEAALO CCOC(C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC ZINC000095941552 568662104 /nfs/dbraw/zinc/66/21/04/568662104.db2.gz HBQTUUCEBDDGDN-UHFFFAOYSA-N 1 2 406.914 2.407 50 0 HEAALO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC[C@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225721431 568667800 /nfs/dbraw/zinc/66/78/00/568667800.db2.gz BHXLFSGSMDTHAH-INIZCTEOSA-N 1 2 421.501 2.019 50 0 HEAALO CN(C)C(=O)[C@H](c1ccccc1)N1CC[NH+]([C@H](C(=O)N(C)C)c2ccccc2)CC1 ZINC000095963764 568670458 /nfs/dbraw/zinc/67/04/58/568670458.db2.gz HHIPJPORNXPWDN-VXKWHMMOSA-N 1 2 408.546 2.263 50 0 HEAALO C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccccc2Cn2cc[nH+]c2)C[C@H](C)O1 ZINC000095993349 568678086 /nfs/dbraw/zinc/67/80/86/568678086.db2.gz DFENLKDBZHQQMH-NSHGMRRFSA-N 1 2 418.563 2.194 50 0 HEAALO COCCN1CC[C@H]([N@@H+]2CCCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)C1=O ZINC000097096090 568713957 /nfs/dbraw/zinc/71/39/57/568713957.db2.gz VJICEXMCOWLQGM-KRWDZBQOSA-N 1 2 424.929 2.136 50 0 HEAALO COCCN1CC[C@H]([N@H+]2CCCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)C1=O ZINC000097096090 568713958 /nfs/dbraw/zinc/71/39/58/568713958.db2.gz VJICEXMCOWLQGM-KRWDZBQOSA-N 1 2 424.929 2.136 50 0 HEAALO Cc1cccc(-n2ncc3c2nc[nH+]c3NCCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000005796317 568734207 /nfs/dbraw/zinc/73/42/07/568734207.db2.gz NOPLKRBRPNIYFU-UHFFFAOYSA-N 1 2 408.487 2.426 50 0 HEAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1C ZINC000022228138 568765578 /nfs/dbraw/zinc/76/55/78/568765578.db2.gz JVUCHMAVBRTZSM-IXDOHACOSA-N 1 2 411.568 2.462 50 0 HEAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1C ZINC000022228138 568765579 /nfs/dbraw/zinc/76/55/79/568765579.db2.gz JVUCHMAVBRTZSM-IXDOHACOSA-N 1 2 411.568 2.462 50 0 HEAALO O=C(NC[C@@H](c1ccsc1)[NH+]1CCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000225595684 568775642 /nfs/dbraw/zinc/77/56/42/568775642.db2.gz CVUSSENNMOIOHD-SFHVURJKSA-N 1 2 412.515 2.377 50 0 HEAALO C[C@H](NC(=O)C(=O)NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000056997949 568822898 /nfs/dbraw/zinc/82/28/98/568822898.db2.gz GIOUHOBZHDCVIJ-KRWDZBQOSA-N 1 2 414.937 2.456 50 0 HEAALO O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1cc(F)ccc1F ZINC000056997943 568822974 /nfs/dbraw/zinc/82/29/74/568822974.db2.gz NTLVPBIVBLRTON-UHFFFAOYSA-N 1 2 422.863 2.495 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000057415836 568833942 /nfs/dbraw/zinc/83/39/42/568833942.db2.gz OMPLIDXSDAGZMF-SFHVURJKSA-N 1 2 405.520 2.305 50 0 HEAALO O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000012544632 568849857 /nfs/dbraw/zinc/84/98/57/568849857.db2.gz GIWUIJHLKDCICB-UHFFFAOYSA-N 1 2 405.458 2.395 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@H](O)C1)c(=S)n2C[N@@H+]1CCC[C@H](O)C1 ZINC000003291129 568873745 /nfs/dbraw/zinc/87/37/45/568873745.db2.gz PATYJBMIANBGNX-IRXDYDNUSA-N 1 2 420.579 2.399 50 0 HEAALO CCOc1ccc2c(c1)n(CN1CCC[C@H](O)C1)c(=S)n2C[N@H+]1CCC[C@H](O)C1 ZINC000003291129 568873746 /nfs/dbraw/zinc/87/37/46/568873746.db2.gz PATYJBMIANBGNX-IRXDYDNUSA-N 1 2 420.579 2.399 50 0 HEAALO O=C(Cn1c(=O)c2ccccc2[nH]c1=S)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012639313 568884094 /nfs/dbraw/zinc/88/40/94/568884094.db2.gz VUPGHJSAFBMQJF-UHFFFAOYSA-N 1 2 424.526 2.282 50 0 HEAALO Cn1cc[nH+]c1[C@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1ccc(F)cc1 ZINC000012730007 568921465 /nfs/dbraw/zinc/92/14/65/568921465.db2.gz IMUPWMGEDJZFDQ-GOSISDBHSA-N 1 2 402.376 2.473 50 0 HEAALO C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000012740970 568929049 /nfs/dbraw/zinc/92/90/49/568929049.db2.gz HBEMKLJCHAXGGX-KDOFPFPSSA-N 1 2 416.478 2.132 50 0 HEAALO C[N@@H+]1CCc2c3c(N)c(C(=O)N4CCCCC4)sc3nc(N3CCOCC3)c2C1 ZINC000031807903 568931592 /nfs/dbraw/zinc/93/15/92/568931592.db2.gz OYYKIPSHPPQZPW-UHFFFAOYSA-N 1 2 415.563 2.329 50 0 HEAALO C[N@H+]1CCc2c3c(N)c(C(=O)N4CCCCC4)sc3nc(N3CCOCC3)c2C1 ZINC000031807903 568931593 /nfs/dbraw/zinc/93/15/93/568931593.db2.gz OYYKIPSHPPQZPW-UHFFFAOYSA-N 1 2 415.563 2.329 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000004040526 568935741 /nfs/dbraw/zinc/93/57/41/568935741.db2.gz XNEHZTCYCXYRSX-FQEVSTJZSA-N 1 2 402.454 2.297 50 0 HEAALO C[C@]([NH2+]CC(=O)N1c2ccccc2NC(=O)C12CCCC2)(C(N)=O)c1ccccc1 ZINC000084656412 568954800 /nfs/dbraw/zinc/95/48/00/568954800.db2.gz BEWRKUCXQMUDNI-JOCHJYFZSA-N 1 2 406.486 2.275 50 0 HEAALO CC(=O)N1c2ccccc2C[C@@H]1C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000015773318 568999047 /nfs/dbraw/zinc/99/90/47/568999047.db2.gz AHXPTEPOOGOAIJ-JOCHJYFZSA-N 1 2 410.493 2.042 50 0 HEAALO Cn1c2nc(C[NH+]3CCCCC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000006174409 569016928 /nfs/dbraw/zinc/01/69/28/569016928.db2.gz HNAFIKZNMZKYJD-UHFFFAOYSA-N 1 2 401.898 2.121 50 0 HEAALO COc1ccc(C(=O)C[N@H+]2c3ccccc3N(CCN3CCOCC3)C2=N)cc1OC ZINC000367882812 569030576 /nfs/dbraw/zinc/03/05/76/569030576.db2.gz JVXBTIAZPMSXAP-UHFFFAOYSA-N 1 2 424.501 2.155 50 0 HEAALO COc1ccc(C(=O)C[N@@H+]2c3ccccc3N(CCN3CCOCC3)C2=N)cc1OC ZINC000367882812 569030577 /nfs/dbraw/zinc/03/05/77/569030577.db2.gz JVXBTIAZPMSXAP-UHFFFAOYSA-N 1 2 424.501 2.155 50 0 HEAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000026444035 569031911 /nfs/dbraw/zinc/03/19/11/569031911.db2.gz IMKGILVFCSMYPA-UHFFFAOYSA-N 1 2 413.424 2.409 50 0 HEAALO CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000575606943 569032154 /nfs/dbraw/zinc/03/21/54/569032154.db2.gz HOHGJXLEOIDNMY-MRXNPFEDSA-N 1 2 414.955 2.265 50 0 HEAALO COc1ccc([C@@H](NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c2[nH+]ccn2C)cc1 ZINC000016475009 569053591 /nfs/dbraw/zinc/05/35/91/569053591.db2.gz IUIAIEPOGWIUCG-GOSISDBHSA-N 1 2 404.426 2.174 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N(C)Cc3nncn3C)csc2C1 ZINC000426493191 569073213 /nfs/dbraw/zinc/07/32/13/569073213.db2.gz NHTMSZXKBULKMI-UHFFFAOYSA-N 1 2 400.508 2.312 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N(C)Cc3nncn3C)csc2C1 ZINC000426493191 569073214 /nfs/dbraw/zinc/07/32/14/569073214.db2.gz NHTMSZXKBULKMI-UHFFFAOYSA-N 1 2 400.508 2.312 50 0 HEAALO O=C(c1ccco1)N1CC[NH+]([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000036123744 569095476 /nfs/dbraw/zinc/09/54/76/569095476.db2.gz APUYMYAXFGBMOB-OALUTQOASA-N 1 2 417.531 2.327 50 0 HEAALO CCCC(=O)OC[C@@H](O)C[N@H+](C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036205175 569109608 /nfs/dbraw/zinc/10/96/08/569109608.db2.gz CKCTWUKXTMNHGH-OLZOCXBDSA-N 1 2 407.536 2.245 50 0 HEAALO CCCC(=O)OC[C@@H](O)C[N@@H+](C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036205175 569109610 /nfs/dbraw/zinc/10/96/10/569109610.db2.gz CKCTWUKXTMNHGH-OLZOCXBDSA-N 1 2 407.536 2.245 50 0 HEAALO Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CC[NH+](Cc4ccncc4)CC3)c12 ZINC000036619505 569210795 /nfs/dbraw/zinc/21/07/95/569210795.db2.gz SKKCMAQZJFKIIA-UHFFFAOYSA-N 1 2 417.473 2.285 50 0 HEAALO CC1CCN(c2[nH+]cnc3c2cnn3CC(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000065295543 569218743 /nfs/dbraw/zinc/21/87/43/569218743.db2.gz VUMXOILKGZFFIH-UHFFFAOYSA-N 1 2 408.462 2.108 50 0 HEAALO COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCc2cn3c([nH+]2)CCCC3)C(C)C)c1 ZINC000065589576 569236551 /nfs/dbraw/zinc/23/65/51/569236551.db2.gz XSKSECRRAIPXEI-HXUWFJFHSA-N 1 2 414.506 2.307 50 0 HEAALO CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000014024234 569258406 /nfs/dbraw/zinc/25/84/06/569258406.db2.gz IHQUOCLOMMCGTO-FQEVSTJZSA-N 1 2 417.531 2.419 50 0 HEAALO C[C@@H](c1ccccc1Cl)[NH+]1CCN(C(=O)CCC[C@@]2(C)NC(=O)NC2=O)CC1 ZINC000089905794 569268362 /nfs/dbraw/zinc/26/83/62/569268362.db2.gz POMLLBLHRGUPEP-VBKZILBWSA-N 1 2 406.914 2.314 50 0 HEAALO COc1cc([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)ccc1OCc1ccccc1F ZINC000000936862 569276821 /nfs/dbraw/zinc/27/68/21/569276821.db2.gz XIDYPMHVNOSJTG-IBGZPJMESA-N 1 2 409.421 2.432 50 0 HEAALO COc1cc([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)ccc1OCCc1ccccc1 ZINC000000936880 569276897 /nfs/dbraw/zinc/27/68/97/569276897.db2.gz SLEAGBCRFSDZQV-FQEVSTJZSA-N 1 2 405.458 2.335 50 0 HEAALO O=C(C[NH+]1CCN(c2ccccc2Cl)CC1)N1CCN(C(=O)c2ccco2)CC1 ZINC000054530529 569288896 /nfs/dbraw/zinc/28/88/96/569288896.db2.gz SXYGDCPSWNMGEA-UHFFFAOYSA-N 1 2 416.909 2.040 50 0 HEAALO O=C(c1ccoc1)N1CC[NH+]([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000252494615 569290764 /nfs/dbraw/zinc/29/07/64/569290764.db2.gz NZVFODNFVHHZSQ-WOJBJXKFSA-N 1 2 417.531 2.327 50 0 HEAALO O=C(NCc1cn2ccccc2[nH+]1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000007775816 569308448 /nfs/dbraw/zinc/30/84/48/569308448.db2.gz UDUOLDKYNRJDPN-AWEZNQCLSA-N 1 2 404.517 2.113 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)NCc3ccccc3)CC2)cc1 ZINC000012853932 569404081 /nfs/dbraw/zinc/40/40/81/569404081.db2.gz FDDXYRCVOVPQJL-UHFFFAOYSA-N 1 2 401.532 2.008 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)NCc3ccccc3)CC2)cc1 ZINC000012853932 569404083 /nfs/dbraw/zinc/40/40/83/569404083.db2.gz FDDXYRCVOVPQJL-UHFFFAOYSA-N 1 2 401.532 2.008 50 0 HEAALO CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2cccc(C)c2)cc1 ZINC000013372037 569413027 /nfs/dbraw/zinc/41/30/27/569413027.db2.gz PQFAKHGNJPLLRW-PMACEKPBSA-N 1 2 423.556 2.123 50 0 HEAALO CCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)C1 ZINC000040131875 571184269 /nfs/dbraw/zinc/18/42/69/571184269.db2.gz SMBHDZDSFYHDJB-WMZOPIPTSA-N 1 2 422.526 2.217 50 0 HEAALO NS(=O)(=O)c1ccc(CCNc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)cc1 ZINC000009513523 571264551 /nfs/dbraw/zinc/26/45/51/571264551.db2.gz AMFAGFVFBMOJTR-UHFFFAOYSA-N 1 2 412.450 2.257 50 0 HEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1 ZINC000009526746 571265891 /nfs/dbraw/zinc/26/58/91/571265891.db2.gz AYOGVHBMWAYNDG-UHFFFAOYSA-N 1 2 406.486 2.353 50 0 HEAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1 ZINC000009526743 571265939 /nfs/dbraw/zinc/26/59/39/571265939.db2.gz ZEIHLVLAGMFCNE-UHFFFAOYSA-N 1 2 408.477 2.162 50 0 HEAALO Cc1cc(N2CCN(C(=O)c3cccnc3N3CCOCC3)CC2)nc(C(C)C)[nH+]1 ZINC000010258204 132244964 /nfs/dbraw/zinc/24/49/64/132244964.db2.gz GMXNQPVQSPLYCB-UHFFFAOYSA-N 1 2 410.522 2.102 50 0 HEAALO C[C@H](C(=O)NCC1CCCCC1)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000005931565 132308546 /nfs/dbraw/zinc/30/85/46/132308546.db2.gz IASLWXRHPMDUJW-GOSISDBHSA-N 1 2 416.566 2.479 50 0 HEAALO C[C@H](C(=O)NCC1CCCCC1)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000005931565 132308548 /nfs/dbraw/zinc/30/85/48/132308548.db2.gz IASLWXRHPMDUJW-GOSISDBHSA-N 1 2 416.566 2.479 50 0 HEAALO Cc1cc(N2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000011077451 132347411 /nfs/dbraw/zinc/34/74/11/132347411.db2.gz IKELIBGFAUCARZ-UHFFFAOYSA-N 1 2 423.517 2.373 50 0 HEAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)CCc2ccccc2)C[C@@H](C)O1 ZINC000011665992 132349010 /nfs/dbraw/zinc/34/90/10/132349010.db2.gz WCSWSNAJLJZGCQ-IAGOWNOFSA-N 1 2 408.506 2.189 50 0 HEAALO O=C(CC[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012198766 132356623 /nfs/dbraw/zinc/35/66/23/132356623.db2.gz IWBGWHFFIDPXAE-SFHVURJKSA-N 1 2 423.517 2.163 50 0 HEAALO C[N@H+](CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)Cc1ccccc1N1CCCCC1 ZINC000012516934 132361449 /nfs/dbraw/zinc/36/14/49/132361449.db2.gz KFTXCFKIHRXRRW-JOCHJYFZSA-N 1 2 422.529 2.388 50 0 HEAALO C[N@@H+](CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)Cc1ccccc1N1CCCCC1 ZINC000012516934 132361450 /nfs/dbraw/zinc/36/14/50/132361450.db2.gz KFTXCFKIHRXRRW-JOCHJYFZSA-N 1 2 422.529 2.388 50 0 HEAALO CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NCC[NH+]3CCOCC3)c12 ZINC000020546354 521347866 /nfs/dbraw/zinc/34/78/66/521347866.db2.gz IPZLHIBJXPSNMG-INIZCTEOSA-N 1 2 402.491 2.270 50 0 HEAALO CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-n3cc[nH+]c3)cc2)c(=O)[nH]c1=O ZINC000032926071 521367124 /nfs/dbraw/zinc/36/71/24/521367124.db2.gz TZNNTAZPXOCGCM-UHFFFAOYSA-N 1 2 424.505 2.407 50 0 HEAALO Cc1cc(C)n(Cc2ccc(-c3noc(C(=O)NCCC[NH+]4CCOCC4)n3)cc2)n1 ZINC000031811305 524535297 /nfs/dbraw/zinc/53/52/97/524535297.db2.gz PJXBJBCPAKKVCG-UHFFFAOYSA-N 1 2 424.505 2.050 50 0 HEAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000032739728 525766731 /nfs/dbraw/zinc/76/67/31/525766731.db2.gz DQPYDIIQHLRAIG-HNNXBMFYSA-N 1 2 417.893 2.475 50 0 HEAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000032739728 525766735 /nfs/dbraw/zinc/76/67/35/525766735.db2.gz DQPYDIIQHLRAIG-HNNXBMFYSA-N 1 2 417.893 2.475 50 0 HEAALO O=C(C[NH+]1CCC(NS(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCC1 ZINC000032934631 526728010 /nfs/dbraw/zinc/72/80/10/526728010.db2.gz BQHFIRMECJGGPY-UHFFFAOYSA-N 1 2 420.362 2.359 50 0 HEAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1ccc2c(c1)OCO2 ZINC000012586761 526732320 /nfs/dbraw/zinc/73/23/20/526732320.db2.gz VGTVBNJBLWNKRJ-UHFFFAOYSA-N 1 2 408.458 2.012 50 0 HEAALO Cc1ccc(C[NH+]2CCN(C(=O)c3n[nH]c4c3CN(C(=O)C3CCC3)CC4)CC2)cc1 ZINC000034790197 557469705 /nfs/dbraw/zinc/46/97/05/557469705.db2.gz LXWHXXVVAUOJOH-UHFFFAOYSA-N 1 2 421.545 2.361 50 0 HEAALO COc1cn(CC(=O)NC(C)(C)C)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000022698690 557794556 /nfs/dbraw/zinc/79/45/56/557794556.db2.gz LZOOLHLUMVVVEE-UHFFFAOYSA-N 1 2 412.534 2.094 50 0 HEAALO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000022811753 557829322 /nfs/dbraw/zinc/82/93/22/557829322.db2.gz SPFSCPJQQUNUFB-HXUWFJFHSA-N 1 2 400.567 2.103 50 0 HEAALO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000022811753 557829325 /nfs/dbraw/zinc/82/93/25/557829325.db2.gz SPFSCPJQQUNUFB-HXUWFJFHSA-N 1 2 400.567 2.103 50 0 HEAALO CCCS(=O)(=O)c1ncc(CN(C)Cc2[nH+]ccn2CC)n1C[C@@H]1CCCO1 ZINC000011936298 558300307 /nfs/dbraw/zinc/30/03/07/558300307.db2.gz GAANWNVNMZJYKZ-KRWDZBQOSA-N 1 2 409.556 2.094 50 0 HEAALO Cc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000020019219 558320813 /nfs/dbraw/zinc/32/08/13/558320813.db2.gz ALQYICHICXZVGP-MRXNPFEDSA-N 1 2 400.910 2.465 50 0 HEAALO CCOC(=O)CNC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000004341650 558425266 /nfs/dbraw/zinc/42/52/66/558425266.db2.gz QTHBOVPTJUVISZ-UHFFFAOYSA-N 1 2 405.867 2.240 50 0 aggregator HEAALO O=C(NCCn1cccn1)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000020999426 558427704 /nfs/dbraw/zinc/42/77/04/558427704.db2.gz DYHNZGVOOLHICH-XBXARRHUSA-N 1 2 420.517 2.132 50 0 HEAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C(N)=O)CC2)sc2c1CC[C@H](C)C2 ZINC000021131231 558431957 /nfs/dbraw/zinc/43/19/57/558431957.db2.gz YLBBCBKUDPJXHY-LBPRGKRZSA-N 1 2 407.536 2.185 50 0 HEAALO CCOC(=O)c1ccc(OC[C@@H](O)C[N@H+](C)CC(=O)Nc2ccc(C)cc2)cc1 ZINC000012800179 558471420 /nfs/dbraw/zinc/47/14/20/558471420.db2.gz DNNRYGRXTOKOSJ-IBGZPJMESA-N 1 2 400.475 2.482 50 0 HEAALO CCOC(=O)c1ccc(OC[C@@H](O)C[N@@H+](C)CC(=O)Nc2ccc(C)cc2)cc1 ZINC000012800179 558471421 /nfs/dbraw/zinc/47/14/21/558471421.db2.gz DNNRYGRXTOKOSJ-IBGZPJMESA-N 1 2 400.475 2.482 50 0 HEAALO C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000013041425 558507495 /nfs/dbraw/zinc/50/74/95/558507495.db2.gz XGMAPHYLUFPQCW-CYBMUJFWSA-N 1 2 421.423 2.349 50 0 HEAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cccc4ncccc43)CC2)C1 ZINC000022810790 558514004 /nfs/dbraw/zinc/51/40/04/558514004.db2.gz HJSWVPMISDLWKA-RTBURBONSA-N 1 2 423.561 2.295 50 0 HEAALO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000022930363 558523975 /nfs/dbraw/zinc/52/39/75/558523975.db2.gz XTVRHICJEBUYKV-ZWKOTPCHSA-N 1 2 404.530 2.022 50 0 HEAALO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)[NH+]1CCN(CC(=O)N2CCCCC2)CC1 ZINC000022930363 558523977 /nfs/dbraw/zinc/52/39/77/558523977.db2.gz XTVRHICJEBUYKV-ZWKOTPCHSA-N 1 2 404.530 2.022 50 0 HEAALO CCc1ccc([C@H](C)NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1 ZINC000022930375 558524032 /nfs/dbraw/zinc/52/40/32/558524032.db2.gz UEJBBFNCYLIUFH-IBGZPJMESA-N 1 2 400.567 2.056 50 0 HEAALO C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000022934719 558525978 /nfs/dbraw/zinc/52/59/78/558525978.db2.gz YMJMRJDHVANJHP-GFCCVEGCSA-N 1 2 420.863 2.392 50 0 HEAALO CCOC(=O)c1ccc(S(=O)(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1 ZINC000023675112 558567277 /nfs/dbraw/zinc/56/72/77/558567277.db2.gz YJUKRPGRITYBQW-UHFFFAOYSA-N 1 2 410.536 2.177 50 0 HEAALO CC(C)(CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[NH+]1CCOCC1 ZINC000023702033 558568716 /nfs/dbraw/zinc/56/87/16/558568716.db2.gz OENVFSRVDSJFBK-UHFFFAOYSA-N 1 2 423.579 2.092 50 0 HEAALO O=S1(=O)CC[C@H](Cc2nnc(SC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)o2)C1 ZINC000014200796 558636610 /nfs/dbraw/zinc/63/66/10/558636610.db2.gz AAWQWFCPUUHAOD-SJORKVTESA-N 1 2 423.560 2.040 50 0 HEAALO O=S1(=O)CC[C@H](Cc2nnc(SC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)o2)C1 ZINC000014200796 558636612 /nfs/dbraw/zinc/63/66/12/558636612.db2.gz AAWQWFCPUUHAOD-SJORKVTESA-N 1 2 423.560 2.040 50 0 HEAALO O=C(C1CCN(c2cncnc2N2CCCC2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065226385 558672638 /nfs/dbraw/zinc/67/26/38/558672638.db2.gz LTBFHTFDUCBHIT-UHFFFAOYSA-N 1 2 421.549 2.037 50 0 HEAALO Cn1cc(C[N@H+](C)Cc2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(=O)[nH]2)cn1 ZINC000014980184 558690967 /nfs/dbraw/zinc/69/09/67/558690967.db2.gz FDCRODWIYPMLTI-UHFFFAOYSA-N 1 2 409.534 2.295 50 0 HEAALO Cn1cc(C[N@@H+](C)Cc2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(=O)[nH]2)cn1 ZINC000014980184 558690970 /nfs/dbraw/zinc/69/09/70/558690970.db2.gz FDCRODWIYPMLTI-UHFFFAOYSA-N 1 2 409.534 2.295 50 0 HEAALO Cc1nc2ncccn2c1C(=O)NCc1ccc[nH+]c1N(C)CCc1ccccn1 ZINC000015062990 558705686 /nfs/dbraw/zinc/70/56/86/558705686.db2.gz VIGKFKUZRIAJBU-UHFFFAOYSA-N 1 2 401.474 2.437 50 0 HEAALO CC(=O)N[C@H](C(=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1)C(C)C ZINC000029285419 558712973 /nfs/dbraw/zinc/71/29/73/558712973.db2.gz CXNBHZIWXVHZEG-KRWDZBQOSA-N 1 2 401.429 2.390 50 0 HEAALO CN(CC(=O)NCc1ccc(N2CCCC2)[nH+]c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000030299433 558728369 /nfs/dbraw/zinc/72/83/69/558728369.db2.gz DFIDZZKXAYQJAD-UHFFFAOYSA-N 1 2 422.938 2.272 50 0 HEAALO Cc1ccnc2nc(C(=O)N3CCC[N@H+](Cc4cn5cc(Cl)ccc5n4)CC3)nn21 ZINC000072292930 558735935 /nfs/dbraw/zinc/73/59/35/558735935.db2.gz WUTRZYCLAVCLEC-UHFFFAOYSA-N 1 2 424.896 2.082 50 0 HEAALO Cc1ccnc2nc(C(=O)N3CCC[N@@H+](Cc4cn5cc(Cl)ccc5n4)CC3)nn21 ZINC000072292930 558735937 /nfs/dbraw/zinc/73/59/37/558735937.db2.gz WUTRZYCLAVCLEC-UHFFFAOYSA-N 1 2 424.896 2.082 50 0 HEAALO CCC[C@@H](C(=O)N(C)CC(=O)N(CC)CC)[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000072308049 558768485 /nfs/dbraw/zinc/76/84/85/558768485.db2.gz AAXMKXXWPSHFDL-KRWDZBQOSA-N 1 2 412.575 2.035 50 0 HEAALO CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000072310662 558777602 /nfs/dbraw/zinc/77/76/02/558777602.db2.gz RNVQEYWEGXJTJB-QGZVFWFLSA-N 1 2 411.543 2.023 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)CC1 ZINC000035877350 558795535 /nfs/dbraw/zinc/79/55/35/558795535.db2.gz PVTJJWRAAZZWCH-UHFFFAOYSA-N 1 2 424.592 2.016 50 0 HEAALO C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000036092094 558797608 /nfs/dbraw/zinc/79/76/08/558797608.db2.gz XNEWNUBQEZSPPE-INIZCTEOSA-N 1 2 403.504 2.029 50 0 HEAALO Cc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000032978736 558803701 /nfs/dbraw/zinc/80/37/01/558803701.db2.gz AZJRIBZYGMOVNW-QGZVFWFLSA-N 1 2 401.532 2.422 50 0 HEAALO CCc1[nH+]c(C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1cccc(OC)c1 ZINC000097954606 558865884 /nfs/dbraw/zinc/86/58/84/558865884.db2.gz DRQKWZMSWGHBRE-UHFFFAOYSA-N 1 2 404.536 2.028 50 0 HEAALO CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2[NH2+]Cc2ccccc2C)cc1 ZINC000055408872 558881038 /nfs/dbraw/zinc/88/10/38/558881038.db2.gz LVHQJKRJURAUHH-WOJBJXKFSA-N 1 2 407.557 2.287 50 0 HEAALO Cc1nc(-n2cccn2)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[nH+]1 ZINC000065362262 558973010 /nfs/dbraw/zinc/97/30/10/558973010.db2.gz MFDQKIABAKOZQH-UHFFFAOYSA-N 1 2 418.910 2.135 50 0 HEAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH+]c(C)n2)n1 ZINC000065363431 558974289 /nfs/dbraw/zinc/97/42/89/558974289.db2.gz ZOISDKBEBVXNIB-UHFFFAOYSA-N 1 2 412.519 2.098 50 0 HEAALO O=C1C[N@H+](C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CCN1C1CCCCC1 ZINC000067588318 558987307 /nfs/dbraw/zinc/98/73/07/558987307.db2.gz GEPLWEKRAFJUPY-DEOSSOPVSA-N 1 2 413.562 2.060 50 0 HEAALO O=C1C[N@@H+](C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CCN1C1CCCCC1 ZINC000067588318 558987309 /nfs/dbraw/zinc/98/73/09/558987309.db2.gz GEPLWEKRAFJUPY-DEOSSOPVSA-N 1 2 413.562 2.060 50 0 HEAALO Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccccc4)CC3)[nH+]c(C)n2)n1 ZINC000067621111 558989493 /nfs/dbraw/zinc/98/94/93/558989493.db2.gz LKMFGFNRIMOFKG-UHFFFAOYSA-N 1 2 406.490 2.315 50 0 HEAALO CC(C)[N@@H+]1CCn2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2C1 ZINC000067920766 558994770 /nfs/dbraw/zinc/99/47/70/558994770.db2.gz IZLVBZLDVFCCOO-UHFFFAOYSA-N 1 2 408.506 2.227 50 0 HEAALO CC(C)[N@H+]1CCn2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2C1 ZINC000067920766 558994772 /nfs/dbraw/zinc/99/47/72/558994772.db2.gz IZLVBZLDVFCCOO-UHFFFAOYSA-N 1 2 408.506 2.227 50 0 HEAALO CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N(C)CC[NH+]2CCOCC2)CC1 ZINC000076922206 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HEAALO CN1CCN(c2cc(NCc3cccc(NC(=O)c4ccco4)c3)nc[nH+]2)CC1=O ZINC000170597222 569242117 /nfs/dbraw/zinc/24/21/17/569242117.db2.gz CDWKRCIPYWOFAL-UHFFFAOYSA-N 1 2 406.446 2.212 50 0 HEAALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)c3cccc4c3N=S=N4)CC2)cn1 ZINC000170607361 569244564 /nfs/dbraw/zinc/24/45/64/569244564.db2.gz FOPYJWCWTMRUBZ-UHFFFAOYSA-N 1 2 406.537 2.178 50 0 HEAALO O=C(CCn1cnc2sccc2c1=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000014043763 569258432 /nfs/dbraw/zinc/25/84/32/569258432.db2.gz RKCJJFWAZRURIT-UHFFFAOYSA-N 1 2 400.479 2.332 50 0 HEAALO CC(C)(CNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)[NH+]1CCOCC1 ZINC000014184768 569258767 /nfs/dbraw/zinc/25/87/67/569258767.db2.gz IXOAVHIKTHLNHG-UHFFFAOYSA-N 1 2 423.579 2.092 50 0 HEAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252443968 569285841 /nfs/dbraw/zinc/28/58/41/569285841.db2.gz GYECYOCUBAEXLM-WIYYLYMNSA-N 1 2 412.515 2.447 50 0 HEAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252443968 569285842 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50 0 HEAALO COc1ccccc1[C@H](NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1[nH+]ccn1C ZINC000040057680 571145845 /nfs/dbraw/zinc/14/58/45/571145845.db2.gz APJOWMDVPPGUJB-IBGZPJMESA-N 1 2 406.442 2.155 50 0 HEAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 ZINC000040071296 571151959 /nfs/dbraw/zinc/15/19/59/571151959.db2.gz BXXAUBDWDBDZGQ-OAQYLSRUSA-N 1 2 414.550 2.069 50 0 HEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 ZINC000040071297 571152037 /nfs/dbraw/zinc/15/20/37/571152037.db2.gz BXXAUBDWDBDZGQ-NRFANRHFSA-N 1 2 414.550 2.069 50 0 HEAALO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000009155502 571231772 /nfs/dbraw/zinc/23/17/72/571231772.db2.gz OFCWKJNDHQOKKC-ZDUSSCGKSA-N 1 2 420.473 2.163 50 0 HEAALO C[NH+](C)CCNC(=O)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000009421037 571257093 /nfs/dbraw/zinc/25/70/93/571257093.db2.gz REVDGBRSIUGUDE-UHFFFAOYSA-N 1 2 404.517 2.389 50 0 HEAALO COc1cccc(-c2csc(C3=C(N)N(CCC[NH+]4CCOCC4)CC3=O)n2)c1 ZINC000034769493 571316589 /nfs/dbraw/zinc/31/65/89/571316589.db2.gz FJKGCVORYGQPPO-UHFFFAOYSA-N 1 2 414.531 2.053 50 0 HEAALO Cc1noc2nc(CCC(=O)NCCc3c[nH+]c[nH]3)nc(N3C[C@H](C)C[C@H](C)C3)c12 ZINC000035526646 571316893 /nfs/dbraw/zinc/31/68/93/571316893.db2.gz PLXFNCRLOWIPSS-OKILXGFUSA-N 1 2 411.510 2.423 50 0 HEAALO Cc1noc2nc(CCC(=O)NCCc3c[nH]c[nH+]3)nc(N3C[C@H](C)C[C@H](C)C3)c12 ZINC000035526646 571316895 /nfs/dbraw/zinc/31/68/95/571316895.db2.gz PLXFNCRLOWIPSS-OKILXGFUSA-N 1 2 411.510 2.423 50 0 HEAALO C[C@@H](C(=O)N(C)Cc1ccccc1)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000003452955 132266400 /nfs/dbraw/zinc/26/64/00/132266400.db2.gz MRVSMOBOQQWHEM-IBGZPJMESA-N 1 2 424.545 2.441 50 0 HEAALO C[C@@H](C(=O)N(C)Cc1ccccc1)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000003452955 132266403 /nfs/dbraw/zinc/26/64/03/132266403.db2.gz MRVSMOBOQQWHEM-IBGZPJMESA-N 1 2 424.545 2.441 50 0 HEAALO c1ccc(CC2CCN(c3nc(N4CCOCC4)nc(N4CCOCC4)[nH+]3)CC2)cc1 ZINC000004196877 132273080 /nfs/dbraw/zinc/27/30/80/132273080.db2.gz VVSHRDDDJSJOOA-UHFFFAOYSA-N 1 2 424.549 2.004 50 0 HEAALO c1ccc(CC2CCN(c3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)CC2)cc1 ZINC000004196877 132273082 /nfs/dbraw/zinc/27/30/82/132273082.db2.gz VVSHRDDDJSJOOA-UHFFFAOYSA-N 1 2 424.549 2.004 50 0 HEAALO O=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000007006066 132322058 /nfs/dbraw/zinc/32/20/58/132322058.db2.gz NXGVFDAMAGOGMY-UHFFFAOYSA-N 1 2 409.519 2.286 50 0 HEAALO Cc1cc(N2CCN(C(=O)CCNC(=O)c3cccs3)CC2)nc(C(C)C)[nH+]1 ZINC000011077366 132347363 /nfs/dbraw/zinc/34/73/63/132347363.db2.gz ZVHIPCBRPMZYCI-UHFFFAOYSA-N 1 2 401.536 2.439 50 0 HEAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000011938006 132352581 /nfs/dbraw/zinc/35/25/81/132352581.db2.gz KSKADJGURGNQOI-QFIPXVFZSA-N 1 2 424.520 2.173 50 0 HEAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000011938006 132352582 /nfs/dbraw/zinc/35/25/82/132352582.db2.gz KSKADJGURGNQOI-QFIPXVFZSA-N 1 2 424.520 2.173 50 0 HEAALO CCOC(=O)N1CC[NH+]([C@H]2CCCN(C(=O)CSc3nc(C)cs3)C2)CC1 ZINC000020601590 520961433 /nfs/dbraw/zinc/96/14/33/520961433.db2.gz ISCKXNBACXKPQB-HNNXBMFYSA-N 1 2 412.581 2.309 50 0 HEAALO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000041120851 521977540 /nfs/dbraw/zinc/97/75/40/521977540.db2.gz YUTGHZZRDVPGHD-UHFFFAOYSA-N 1 2 403.504 2.021 50 0 HEAALO COc1cc(OC)cc([C@@H](NC(=O)CNC(=O)c2ccccc2C)c2[nH+]ccn2C)c1 ZINC000032843505 522875742 /nfs/dbraw/zinc/87/57/42/522875742.db2.gz ZRMZFKUWSFOUIG-OAQYLSRUSA-N 1 2 422.485 2.381 50 0 HEAALO COc1cc(OC)cc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)c2[nH+]ccn2C)c1 ZINC000032843500 522884179 /nfs/dbraw/zinc/88/41/79/522884179.db2.gz MZHZMVPDODEVMS-YWZLYKJASA-N 1 2 422.485 2.461 50 0 HEAALO CC[C@H](c1nnc(Sc2cc(C)nc(C)n2)n1CCN1CCOCC1)[NH+](C)C ZINC000032769900 522981202 /nfs/dbraw/zinc/98/12/02/522981202.db2.gz NBJPKPPCBYACMT-MRXNPFEDSA-N 1 2 405.572 2.181 50 0 HEAALO COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)cc1 ZINC000032777816 525197162 /nfs/dbraw/zinc/19/71/62/525197162.db2.gz JMCFZAFAILXYKC-YLJYHZDGSA-N 1 2 406.490 2.341 50 0 HEAALO Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000032561943 525320762 /nfs/dbraw/zinc/32/07/62/525320762.db2.gz VBFVMUNUCWJPNS-QGZVFWFLSA-N 1 2 417.531 2.337 50 0 HEAALO COc1ccc([C@H](NC(=O)[C@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)cc1 ZINC000032777821 525369924 /nfs/dbraw/zinc/36/99/24/525369924.db2.gz JMCFZAFAILXYKC-PXNSSMCTSA-N 1 2 406.490 2.341 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3[nH+]ccn3C)C3CC3)C2)s1 ZINC000032931895 525532316 /nfs/dbraw/zinc/53/23/16/525532316.db2.gz CIRPJRJCWILELP-OAHLLOKOSA-N 1 2 422.576 2.382 50 0 HEAALO O=C(c1ccco1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019794754 526829626 /nfs/dbraw/zinc/82/96/26/526829626.db2.gz NCGJKFBUCRGARG-UHFFFAOYSA-N 1 2 403.438 2.487 50 0 HEAALO C[NH+]1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1 ZINC000022628393 557271877 /nfs/dbraw/zinc/27/18/77/557271877.db2.gz CFNHXKCJFRKTSF-UHFFFAOYSA-N 1 2 410.518 2.001 50 0 HEAALO C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022913437 558258174 /nfs/dbraw/zinc/25/81/74/558258174.db2.gz STAOFCUBOGTZHY-INIZCTEOSA-N 1 2 408.493 2.312 50 0 HEAALO O=C(CC[C@]1(Cc2cccc3ccccc32)CCC(=O)N1)NCC[NH+]1CCOCC1 ZINC000019740182 558261113 /nfs/dbraw/zinc/26/11/13/558261113.db2.gz GVLIJBOYNBMUNR-XMMPIXPASA-N 1 2 409.530 2.260 50 0 HEAALO CCCCCn1c(N)c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc21 ZINC000019940219 558314096 /nfs/dbraw/zinc/31/40/96/558314096.db2.gz WJGPDDMXNBMVLR-UHFFFAOYSA-N 1 2 410.522 2.419 50 0 HEAALO COCCN1C[NH+]=C2N[C@@H](c3ccc(OC)c(OC)c3)n3c4ccccc4nc3N2C1 ZINC000020101737 558332054 /nfs/dbraw/zinc/33/20/54/558332054.db2.gz HMEDAZSYGGGDAO-HXUWFJFHSA-N 1 2 422.489 2.243 50 0 HEAALO Cc1cccn2c(=O)c3cc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)n(C)c3nc12 ZINC000020312324 558355124 /nfs/dbraw/zinc/35/51/24/558355124.db2.gz AVUSXCFVDVMJMA-UHFFFAOYSA-N 1 2 415.497 2.453 50 0 HEAALO COc1ccccc1CN1C[C@@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)CCC1=O ZINC000020351843 558356593 /nfs/dbraw/zinc/35/65/93/558356593.db2.gz HOFDOIQVELYSNA-FQEVSTJZSA-N 1 2 422.529 2.173 50 0 HEAALO COC(=O)c1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)c4nccn4C)C3)n2)cc1 ZINC000012297970 558367958 /nfs/dbraw/zinc/36/79/58/558367958.db2.gz DAOOGUXMZDXJPR-INIZCTEOSA-N 1 2 409.446 2.352 50 0 HEAALO COC(=O)c1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)c4nccn4C)C3)n2)cc1 ZINC000012297970 558367961 /nfs/dbraw/zinc/36/79/61/558367961.db2.gz DAOOGUXMZDXJPR-INIZCTEOSA-N 1 2 409.446 2.352 50 0 HEAALO COc1ccc(C[N@@H+]2CCN(Cc3cnc(SC)nc3)C[C@@H]2CCO)c(F)c1 ZINC000020534885 558385656 /nfs/dbraw/zinc/38/56/56/558385656.db2.gz QTDHDQJWOKOMBJ-KRWDZBQOSA-N 1 2 406.527 2.415 50 0 HEAALO COc1ccc(C[N@H+]2CCN(Cc3cnc(SC)nc3)C[C@@H]2CCO)c(F)c1 ZINC000020534885 558385658 /nfs/dbraw/zinc/38/56/58/558385658.db2.gz QTDHDQJWOKOMBJ-KRWDZBQOSA-N 1 2 406.527 2.415 50 0 HEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010737203 558433325 /nfs/dbraw/zinc/43/33/25/558433325.db2.gz HJNYKXVBFCICAM-UHFFFAOYSA-N 1 2 420.922 2.435 50 0 HEAALO CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000013056089 558508293 /nfs/dbraw/zinc/50/82/93/558508293.db2.gz OCUMIKXXYWVLRJ-UHFFFAOYSA-N 1 2 402.520 2.073 50 0 HEAALO C[C@@H](NC(=O)[C@@H](C)N1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022930360 558523994 /nfs/dbraw/zinc/52/39/94/558523994.db2.gz XTVRHICJEBUYKV-QZTJIDSGSA-N 1 2 404.530 2.022 50 0 HEAALO C[C@@H](NC(=O)[C@@H](C)[NH+]1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022930360 558523996 /nfs/dbraw/zinc/52/39/96/558523996.db2.gz XTVRHICJEBUYKV-QZTJIDSGSA-N 1 2 404.530 2.022 50 0 HEAALO C[C@H](C(=O)Nc1cccc(Br)c1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022934918 558526105 /nfs/dbraw/zinc/52/61/05/558526105.db2.gz PDVSSXORRCZEDN-OAHLLOKOSA-N 1 2 423.355 2.016 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3cnc4c(C)cccc4c3=O)CC2)cc1F ZINC000023738497 558572654 /nfs/dbraw/zinc/57/26/54/558572654.db2.gz KWYOYRRVMBSUIW-UHFFFAOYSA-N 1 2 424.476 2.197 50 0 HEAALO COc1cccc(-n2ccnc2SCC(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000023762628 558574714 /nfs/dbraw/zinc/57/47/14/558574714.db2.gz ZOYYWPBMEXLUST-IBGZPJMESA-N 1 2 416.547 2.296 50 0 HEAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 ZINC000024859198 558617670 /nfs/dbraw/zinc/61/76/70/558617670.db2.gz SWASNBICPPBETO-SFHVURJKSA-N 1 2 418.453 2.329 50 0 HEAALO Cc1ccc(N2C[C@@H](C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2=O)cc1F ZINC000024981180 558624420 /nfs/dbraw/zinc/62/44/20/558624420.db2.gz FOWDSDPTFYBPCS-KRWDZBQOSA-N 1 2 412.465 2.035 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C ZINC000025421904 558640382 /nfs/dbraw/zinc/64/03/82/558640382.db2.gz BMPPRDABTITKHG-CJNGLKHVSA-N 1 2 401.463 2.113 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C ZINC000025421904 558640384 /nfs/dbraw/zinc/64/03/84/558640384.db2.gz BMPPRDABTITKHG-CJNGLKHVSA-N 1 2 401.463 2.113 50 0 HEAALO CCN(CC)C(=O)CSc1nnc(SCc2cn3cccc(C)c3[nH+]2)n1N ZINC000025606283 558645598 /nfs/dbraw/zinc/64/55/98/558645598.db2.gz KJKBCNZOLBERKH-UHFFFAOYSA-N 1 2 405.553 2.201 50 0 HEAALO C[C@H]1Cc2ccccc2N1C(=O)C[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000014249650 558649493 /nfs/dbraw/zinc/64/94/93/558649493.db2.gz WPIDGCWAMXWKAS-HNNXBMFYSA-N 1 2 419.572 2.469 50 0 HEAALO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)C[C@H](C)O1 ZINC000026192591 558657084 /nfs/dbraw/zinc/65/70/84/558657084.db2.gz BLHKDHJSILWCRE-GASCZTMLSA-N 1 2 421.485 2.177 50 0 HEAALO O=C(C[NH+]1CCC(NC(=O)NC[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1 ZINC000026283289 558658369 /nfs/dbraw/zinc/65/83/69/558658369.db2.gz XNUQVTGSJOWXMC-LJQANCHMSA-N 1 2 424.501 2.229 50 0 HEAALO COc1cc2c(cc1OC)CN(C(=O)NCc1ccc[nH+]c1N1CCOCC1)CC2 ZINC000026385892 558659844 /nfs/dbraw/zinc/65/98/44/558659844.db2.gz VNUSLERVHMIGNP-UHFFFAOYSA-N 1 2 412.490 2.203 50 0 HEAALO CCOc1ccc(C[NH+]2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 ZINC000026635258 558663836 /nfs/dbraw/zinc/66/38/36/558663836.db2.gz XYZJEZQUALKLCQ-NQIIRXRSSA-N 1 2 403.548 2.184 50 0 HEAALO COCc1c(C(=O)NCCC[NH+]2CCOCC2)c(=O)cc(C)n1CC1CCCCC1 ZINC000014882506 558676651 /nfs/dbraw/zinc/67/66/51/558676651.db2.gz OWRNUFUIBGTSIR-UHFFFAOYSA-N 1 2 419.566 2.336 50 0 HEAALO O=C(C[NH+]1CCN(Cc2ccc(Br)cc2F)CC1)N1CCSCC1 ZINC000072272383 558691226 /nfs/dbraw/zinc/69/12/26/558691226.db2.gz IEQPKXDFHFRAEZ-UHFFFAOYSA-N 1 2 416.360 2.281 50 0 HEAALO COc1cc(OC)nc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)n1 ZINC000029865099 558722880 /nfs/dbraw/zinc/72/28/80/558722880.db2.gz PTBXVZVNHNNOCJ-UHFFFAOYSA-N 1 2 423.458 2.354 50 0 HEAALO COc1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Br ZINC000035092842 558788501 /nfs/dbraw/zinc/78/85/01/558788501.db2.gz RVCMPIBLIUAIHA-UHFFFAOYSA-N 1 2 412.309 2.364 50 0 HEAALO COc1cc(NC(=O)CN2CCN(C3=[NH+]C[C@H](C)S3)CC2)c(OC)cc1Cl ZINC000072312012 558798909 /nfs/dbraw/zinc/79/89/09/558798909.db2.gz JHPOUROYUCIDGF-LBPRGKRZSA-N 1 2 412.943 2.405 50 0 HEAALO CC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000033011300 558831354 /nfs/dbraw/zinc/83/13/54/558831354.db2.gz LQBXDZUCHUSRGD-UHFFFAOYSA-N 1 2 417.535 2.051 50 0 HEAALO COC(=O)[C@]1(C)C[C@H](C(=O)NCc2nnc(C)o2)[C@H](c2ccc(Cl)cc2)[N@@H+]1C ZINC000055341779 558879658 /nfs/dbraw/zinc/87/96/58/558879658.db2.gz NWGWVODUCKMGMD-QOKNQOGYSA-N 1 2 406.870 2.272 50 0 HEAALO COC(=O)[C@]1(C)C[C@H](C(=O)NCc2nnc(C)o2)[C@H](c2ccc(Cl)cc2)[N@H+]1C ZINC000055341779 558879661 /nfs/dbraw/zinc/87/96/61/558879661.db2.gz NWGWVODUCKMGMD-QOKNQOGYSA-N 1 2 406.870 2.272 50 0 HEAALO CCCn1c(N)c(C(=O)C[NH2+][C@@H](c2ccccc2)c2ccc(OC)cc2)c(=O)[nH]c1=O ZINC000058157216 558903316 /nfs/dbraw/zinc/90/33/16/558903316.db2.gz XGVAWZCDKOJSRT-FQEVSTJZSA-N 1 2 422.485 2.099 50 0 HEAALO C[C@H](CNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1)[NH+]1CCOCC1 ZINC000058203070 558911671 /nfs/dbraw/zinc/91/16/71/558911671.db2.gz WERWDCFDTXBAJZ-CQSZACIVSA-N 1 2 424.929 2.126 50 0 HEAALO 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C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)NC2CCCCC2)CC1 ZINC000064862211 569110473 /nfs/dbraw/zinc/11/04/73/569110473.db2.gz SXEOQCHUBULHTG-UHFFFAOYSA-N 1 2 406.552 2.028 50 0 HEAALO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCOC)C3CCCC3)CC2)cc1 ZINC000036251617 569119506 /nfs/dbraw/zinc/11/95/06/569119506.db2.gz OXHQBDMCLIPTAO-OAQYLSRUSA-N 1 2 401.551 2.328 50 0 HEAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1C ZINC000036329876 569139355 /nfs/dbraw/zinc/13/93/55/569139355.db2.gz JVUCHMAVBRTZSM-ZACQAIPSSA-N 1 2 411.568 2.462 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2)CC1 ZINC000036379689 569157979 /nfs/dbraw/zinc/15/79/79/569157979.db2.gz YTAGCHZQKQPFKP-OAQYLSRUSA-N 1 2 413.543 2.430 50 0 HEAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(C)c1 ZINC000006887367 569170683 /nfs/dbraw/zinc/17/06/83/569170683.db2.gz VTSOKOSTBZAKGN-UHFFFAOYSA-N 1 2 416.503 2.480 50 0 HEAALO COc1ccccc1CNC(=O)c1cn(-c2cc(N3CCSCC3)[nH+]cn2)cn1 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Cc1nn(C)c(C)c1NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000007875229 569314996 /nfs/dbraw/zinc/31/49/96/569314996.db2.gz WCEGIRDPGOZRQN-UHFFFAOYSA-N 1 2 413.478 2.055 50 0 HEAALO Cc1cc(C)nc(N2CCC[C@@H](C(=O)N3CC[NH+](CCc4ccccn4)CC3)C2)n1 ZINC000079495488 569432732 /nfs/dbraw/zinc/43/27/32/569432732.db2.gz MNJMJQWJZMGBRM-HXUWFJFHSA-N 1 2 408.550 2.092 50 0 HEAALO O=C([C@@H]1CC(=O)Nc2cc(F)ccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000040033511 571141154 /nfs/dbraw/zinc/14/11/54/571141154.db2.gz RDMBONFVKKVWEB-QGZVFWFLSA-N 1 2 411.433 2.325 50 0 HEAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2cccc(N3CCNC3=O)c2)cc1 ZINC000040105290 571165947 /nfs/dbraw/zinc/16/59/47/571165947.db2.gz UFAUCVWLRNXGJN-OAQYLSRUSA-N 1 2 408.502 2.328 50 0 HEAALO O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)N1CCC(C(=O)c2ccccc2)CC1 ZINC000069950139 571250945 /nfs/dbraw/zinc/25/09/45/571250945.db2.gz CYMCRIKGZFPMHE-NHCUHLMSSA-N 1 2 415.534 2.028 50 0 HEAALO CCOc1ccc([NH2+]CCCn2c(C)c(C)n3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 ZINC000010049420 571294437 /nfs/dbraw/zinc/29/44/37/571294437.db2.gz ACUMHCMDHLRQNM-UHFFFAOYSA-N 1 2 410.478 2.194 50 0 HEAALO CC[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000004077412 132270765 /nfs/dbraw/zinc/27/07/65/132270765.db2.gz OZSNTBAZCYEIOE-MRXNPFEDSA-N 1 2 420.473 2.246 50 0 HEAALO CCOC(=O)C1CC[NH+](CC(=O)N2CCCc3c4cc(O)ccc4oc(=O)c32)CC1 ZINC000004143789 132272332 /nfs/dbraw/zinc/27/23/32/132272332.db2.gz FHFKBXDBQIQDMU-UHFFFAOYSA-N 1 2 414.458 2.053 50 0 HEAALO O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000006782489 132316229 /nfs/dbraw/zinc/31/62/29/132316229.db2.gz IUHKRZZFKPCVNB-UHFFFAOYSA-N 1 2 405.433 2.137 50 0 HEAALO CCC(CC)[C@@H](CNS(=O)(=O)c1ccc2oc(=O)ccc2c1)[NH+]1CCOCC1 ZINC000032808796 521605409 /nfs/dbraw/zinc/60/54/09/521605409.db2.gz KCOGXDOEQRTIDO-GOSISDBHSA-N 1 2 408.520 2.208 50 0 HEAALO COc1cc(OC)cc([C@H](Nc2nn3c(nc(C)cc3=O)s2)c2[nH+]ccn2C)c1 ZINC000032905157 522883349 /nfs/dbraw/zinc/88/33/49/522883349.db2.gz ICPUXDMEYOTKJJ-INIZCTEOSA-N 1 2 412.475 2.412 50 0 HEAALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2cc(Br)ccc2Cl)CC1 ZINC000032831265 523987759 /nfs/dbraw/zinc/98/77/59/523987759.db2.gz NFMJQFONCCAGJI-UHFFFAOYSA-N 1 2 402.720 2.339 50 0 HEAALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2cc(Br)ccc2Cl)CC1 ZINC000032831265 523987762 /nfs/dbraw/zinc/98/77/62/523987762.db2.gz NFMJQFONCCAGJI-UHFFFAOYSA-N 1 2 402.720 2.339 50 0 HEAALO COc1ccccc1NC(=O)CC[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000031596886 524590730 /nfs/dbraw/zinc/59/07/30/524590730.db2.gz ZMVXEEBTKXNFBF-UHFFFAOYSA-N 1 2 417.531 2.171 50 0 HEAALO COc1ccc(S(=O)(=O)NC[C@H](C)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000032440709 525061463 /nfs/dbraw/zinc/06/14/63/525061463.db2.gz YZIPHRVQHNFGTR-KRWDZBQOSA-N 1 2 419.547 2.193 50 0 HEAALO O=C(NCC(F)(F)F)[C@@H]1CCCN1C(=O)NCc1ccc(N2CCCCC2)[nH+]c1 ZINC000045878099 527554493 /nfs/dbraw/zinc/55/44/93/527554493.db2.gz HRTBWDBEEYKYIX-HNNXBMFYSA-N 1 2 413.444 2.424 50 0 HEAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@H](O)COC(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691529 557372159 /nfs/dbraw/zinc/37/21/59/557372159.db2.gz KAOOBNLSSGLNNX-SFTDATJTSA-N 1 2 410.530 2.411 50 0 HEAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@H](O)COC(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691529 557372162 /nfs/dbraw/zinc/37/21/62/557372162.db2.gz KAOOBNLSSGLNNX-SFTDATJTSA-N 1 2 410.530 2.411 50 0 HEAALO CC[C@@H](C)NC(=O)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684345 557387254 /nfs/dbraw/zinc/38/72/54/557387254.db2.gz NZCXJRZSMTYFFH-OAHLLOKOSA-N 1 2 400.479 2.249 50 0 HEAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CCN(C(=O)OCC)C2 ZINC000004335105 557543524 /nfs/dbraw/zinc/54/35/24/557543524.db2.gz RWFIZDFYLMZRRJ-UHFFFAOYSA-N 1 2 409.508 2.474 50 0 HEAALO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 ZINC000004809992 557600162 /nfs/dbraw/zinc/60/01/62/557600162.db2.gz IOPMCFCZRVDJOO-AWEZNQCLSA-N 1 2 415.925 2.367 50 0 HEAALO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 ZINC000004809992 557600163 /nfs/dbraw/zinc/60/01/63/557600163.db2.gz IOPMCFCZRVDJOO-AWEZNQCLSA-N 1 2 415.925 2.367 50 0 HEAALO O=C(Cn1cc(C(=O)C(=O)NCCCn2cc[nH+]c2)c2ccccc21)N1CCCCC1 ZINC000003015343 557783224 /nfs/dbraw/zinc/78/32/24/557783224.db2.gz BWIFGOMKQCPCGR-UHFFFAOYSA-N 1 2 421.501 2.240 50 0 HEAALO C[NH+](C)CCN(CC1CCCCC1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000097598496 557831251 /nfs/dbraw/zinc/83/12/51/557831251.db2.gz CSOCRABZTVEKTB-UHFFFAOYSA-N 1 2 402.582 2.223 50 0 HEAALO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(C[C@@H](O)COC(C)C)CC2)c(C(C)(C)C)c1 ZINC000020235603 558350733 /nfs/dbraw/zinc/35/07/33/558350733.db2.gz DUUNBUMERVCPFX-RTWAWAEBSA-N 1 2 422.610 2.436 50 0 HEAALO CCC(NCCCn1cc[nH+]c1)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020267703 558352849 /nfs/dbraw/zinc/35/28/49/558352849.db2.gz BWASEXGMFJQIHX-FOCLMDBBSA-N 1 2 401.854 2.463 50 0 HEAALO COc1ccc2[nH]c(CCNC(=O)CC[C@@]3(Cc4ccco4)CCC(=O)N3)[nH+]c2c1 ZINC000012218232 558354618 /nfs/dbraw/zinc/35/46/18/558354618.db2.gz 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C[C@@H](NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000012992140 558496712 /nfs/dbraw/zinc/49/67/12/558496712.db2.gz RKIOMBKDMNPGKU-QGZVFWFLSA-N 1 2 419.522 2.400 50 0 HEAALO C[C@@H](NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000012992140 558496716 /nfs/dbraw/zinc/49/67/16/558496716.db2.gz RKIOMBKDMNPGKU-QGZVFWFLSA-N 1 2 419.522 2.400 50 0 HEAALO CCOc1ccc2oc(=O)cc(CN3CC[NH+](CC(=O)NC4CCCC4)CC3)c2c1 ZINC000022752932 558507898 /nfs/dbraw/zinc/50/78/98/558507898.db2.gz BYDHVAGYYBKKKU-UHFFFAOYSA-N 1 2 413.518 2.368 50 0 biogenic,in-vitro HEAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)NC4CCCC4)CC3)c2c1 ZINC000022752932 558507901 /nfs/dbraw/zinc/50/79/01/558507901.db2.gz BYDHVAGYYBKKKU-UHFFFAOYSA-N 1 2 413.518 2.368 50 0 biogenic,in-vitro HEAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(F)cc1 ZINC000022780853 558510093 /nfs/dbraw/zinc/51/00/93/558510093.db2.gz JORMNJNVKZOTHG-GOSISDBHSA-N 1 2 411.433 2.004 50 0 HEAALO Cc1cccc(-c2nn(CN3CC[NH+](CC(=O)NCC(C)C)CC3)c(=S)n2C)c1 ZINC000023258128 558546715 /nfs/dbraw/zinc/54/67/15/558546715.db2.gz IUIQPSUWUWNWNW-UHFFFAOYSA-N 1 2 416.595 2.274 50 0 HEAALO O=C(c1cc(=O)[nH]c2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000023786848 558575961 /nfs/dbraw/zinc/57/59/61/558575961.db2.gz MGDAMXFMCMCCEF-UHFFFAOYSA-N 1 2 405.454 2.257 50 0 HEAALO COC(=O)c1cccc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2cccc(F)c2)c1 ZINC000024364804 558596158 /nfs/dbraw/zinc/59/61/58/558596158.db2.gz ILIKEUZKKMCCCO-QGZVFWFLSA-N 1 2 403.435 2.414 50 0 HEAALO Cc1cc(N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)nc(C(C)C)[nH+]1 ZINC000026556821 558663216 /nfs/dbraw/zinc/66/32/16/558663216.db2.gz XWEZDCCHZIGQII-YWZLYKJASA-N 1 2 403.552 2.011 50 0 HEAALO COc1ccc(C[NH+]2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1F ZINC000027541988 558674487 /nfs/dbraw/zinc/67/44/87/558674487.db2.gz DTIKKTSIXUNAHE-CYBMUJFWSA-N 1 2 420.510 2.140 50 0 HEAALO Cc1cc(C(=O)N2CCC[C@@H](COc3ccc(C[NH+]4CCOCC4)cc3)C2)n(C)n1 ZINC000014884509 558677221 /nfs/dbraw/zinc/67/72/21/558677221.db2.gz NGMGZWRHUROUME-HXUWFJFHSA-N 1 2 412.534 2.492 50 0 HEAALO Cc1cc(C)nc(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000028493396 558701593 /nfs/dbraw/zinc/70/15/93/558701593.db2.gz SGIGIWSFESKSQL-UHFFFAOYSA-N 1 2 400.504 2.259 50 0 HEAALO O=C(CCc1c[nH]c2ccccc12)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000029225150 558712122 /nfs/dbraw/zinc/71/21/22/558712122.db2.gz MDJGVJXULYLWKX-UHFFFAOYSA-N 1 2 415.497 2.453 50 0 HEAALO CC(C)COc1ccc(CC2C(=O)N=C(NCCC[NH+]3CCOCC3)NC2=O)cc1 ZINC000004844736 558781019 /nfs/dbraw/zinc/78/10/19/558781019.db2.gz IJNNUJNEXFEDAD-UHFFFAOYSA-N 1 2 416.522 2.235 50 0 HEAALO COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035354326 558790306 /nfs/dbraw/zinc/79/03/06/558790306.db2.gz MIQYLMUJRZFSDM-UHFFFAOYSA-N 1 2 417.531 2.203 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NC3CCCCC3)cc2)CC1 ZINC000035360213 558790664 /nfs/dbraw/zinc/79/06/64/558790664.db2.gz ISPMKCAODWVERD-UHFFFAOYSA-N 1 2 411.593 2.164 50 0 HEAALO O=C1CCCCN1c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000036081927 558797520 /nfs/dbraw/zinc/79/75/20/558797520.db2.gz MTFVPRAZLSEGAG-UHFFFAOYSA-N 1 2 400.504 2.109 50 0 HEAALO Cc1nn(C)c(C)c1C[N@@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 ZINC000017082740 558814968 /nfs/dbraw/zinc/81/49/68/558814968.db2.gz KPSUDMXLDKBGFK-NSHDSACASA-N 1 2 403.552 2.393 50 0 HEAALO Cc1nn(C)c(C)c1C[N@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 ZINC000017082740 558814970 /nfs/dbraw/zinc/81/49/70/558814970.db2.gz KPSUDMXLDKBGFK-NSHDSACASA-N 1 2 403.552 2.393 50 0 HEAALO CCOC(=O)c1[nH]c(C)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000033028080 558851625 /nfs/dbraw/zinc/85/16/25/558851625.db2.gz IIAHZLGHUOBTJM-UHFFFAOYSA-N 1 2 413.474 2.495 50 0 HEAALO NC(=O)C1CCN(c2c(C(=O)N3CCSCC3)c[nH+]c3ccc(F)cc32)CC1 ZINC000072328408 558863779 /nfs/dbraw/zinc/86/37/79/558863779.db2.gz BVQDJQZJRVJMJW-UHFFFAOYSA-N 1 2 402.495 2.265 50 0 HEAALO Cc1cc(NC(=O)C2CC[NH+](Cc3ccc(S(=O)(=O)N4CCCC4)o3)CC2)no1 ZINC000058018955 558895933 /nfs/dbraw/zinc/89/59/33/558895933.db2.gz CTFVVJIMQWNSOI-UHFFFAOYSA-N 1 2 422.507 2.211 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](C[C@H](O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000058156433 558903026 /nfs/dbraw/zinc/90/30/26/558903026.db2.gz XASGEJYDBMIYFC-IBGZPJMESA-N 1 2 418.515 2.154 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](C[C@H](O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000058156433 558903030 /nfs/dbraw/zinc/90/30/30/558903030.db2.gz XASGEJYDBMIYFC-IBGZPJMESA-N 1 2 418.515 2.154 50 0 HEAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)NC[C@H]1COc2ccccc2O1 ZINC000058175376 558909196 /nfs/dbraw/zinc/90/91/96/558909196.db2.gz KFBMSUYKFFYJQX-SFHVURJKSA-N 1 2 401.894 2.418 50 0 HEAALO CCn1c2ccccc2nc(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1=O ZINC000033259780 558928608 /nfs/dbraw/zinc/92/86/08/558928608.db2.gz HNDSTSHJZPXSSC-UHFFFAOYSA-N 1 2 409.515 2.252 50 0 HEAALO CC(C)(CO)NC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000072143344 558929459 /nfs/dbraw/zinc/92/94/59/558929459.db2.gz NPXARYGSPVSPCY-HXUWFJFHSA-N 1 2 411.502 2.057 50 0 HEAALO CC(C)(CO)NC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000072143344 558929463 /nfs/dbraw/zinc/92/94/63/558929463.db2.gz NPXARYGSPVSPCY-HXUWFJFHSA-N 1 2 411.502 2.057 50 0 HEAALO COc1ccc(CC(=O)N2CCN(c3cc(-n4c[nH+]c(C)c4C)ncn3)CC2)cc1 ZINC000072446846 558982411 /nfs/dbraw/zinc/98/24/11/558982411.db2.gz XCPUSKHHLQMKGN-UHFFFAOYSA-N 1 2 406.490 2.179 50 0 HEAALO CC[N@H+](CCCNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1 ZINC000004763913 559054428 /nfs/dbraw/zinc/05/44/28/559054428.db2.gz WBLHCDCXXRXRMR-UHFFFAOYSA-N 1 2 400.504 2.174 50 0 HEAALO CC[N@@H+](CCCNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1 ZINC000004763913 559054429 /nfs/dbraw/zinc/05/44/29/559054429.db2.gz WBLHCDCXXRXRMR-UHFFFAOYSA-N 1 2 400.504 2.174 50 0 HEAALO COc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4cccc(C)c4)CC3)=[NH+]2)cc1 ZINC000004915016 559203426 /nfs/dbraw/zinc/20/34/26/559203426.db2.gz SIVLAAYZGUCVFS-FQEVSTJZSA-N 1 2 421.501 2.009 50 0 HEAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000017287988 560705922 /nfs/dbraw/zinc/70/59/22/560705922.db2.gz CRVTUASYPPFRRB-UHFFFAOYSA-N 1 2 408.549 2.414 50 0 HEAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000017287988 560705924 /nfs/dbraw/zinc/70/59/24/560705924.db2.gz CRVTUASYPPFRRB-UHFFFAOYSA-N 1 2 408.549 2.414 50 0 HEAALO C[NH+](C)[C@@H](CNc1c(=O)c(=O)c1N1CCN(c2ccc(F)cc2)CC1)c1ccco1 ZINC000101695357 560798225 /nfs/dbraw/zinc/79/82/25/560798225.db2.gz PHSPRPNZFSYJNR-KRWDZBQOSA-N 1 2 412.465 2.056 50 0 HEAALO COc1ccc(OC)c2c1C[N@H+](C[C@H](O)COc1cccc(C(C)=O)c1)C[C@@H]2O ZINC000105647675 560876612 /nfs/dbraw/zinc/87/66/12/560876612.db2.gz VKHDSJUQOZRMLQ-LPHOPBHVSA-N 1 2 401.459 2.195 50 0 HEAALO COc1ccc(OC)c2c1C[N@@H+](C[C@H](O)COc1cccc(C(C)=O)c1)C[C@@H]2O ZINC000105647675 560876613 /nfs/dbraw/zinc/87/66/13/560876613.db2.gz VKHDSJUQOZRMLQ-LPHOPBHVSA-N 1 2 401.459 2.195 50 0 HEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1I ZINC000012171628 560890730 /nfs/dbraw/zinc/89/07/30/560890730.db2.gz MLEYPUOFNXHVBY-UHFFFAOYSA-N 1 2 423.254 2.453 50 0 HEAALO COc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 ZINC000055564343 568489037 /nfs/dbraw/zinc/48/90/37/568489037.db2.gz FMDXIIALEAZGOZ-UHFFFAOYSA-N 1 2 410.518 2.293 50 0 HEAALO O=C(NC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(F)cc2)c[nH]1 ZINC000390829663 568591972 /nfs/dbraw/zinc/59/19/72/568591972.db2.gz FTKDWQHAJCZYMD-GOSISDBHSA-N 1 2 405.495 2.202 50 0 HEAALO COc1cc(Br)c(S(=O)(=O)NCCCCn2cc[nH+]c2)cc1OC ZINC000095365104 568602077 /nfs/dbraw/zinc/60/20/77/568602077.db2.gz WLHLHFUOFGDACU-UHFFFAOYSA-N 1 2 418.313 2.422 50 0 HEAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059912 568614257 /nfs/dbraw/zinc/61/42/57/568614257.db2.gz OGTTULDBIYBETN-WIYYLYMNSA-N 1 2 411.477 2.368 50 0 HEAALO O=C(N[C@H](c1ncon1)c1ccc(F)c(F)c1)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000095452231 568615183 /nfs/dbraw/zinc/61/51/83/568615183.db2.gz HKJAPJKNXVFFGQ-MOPGFXCFSA-N 1 2 414.412 2.454 50 0 HEAALO O=C(N[C@H](c1ncon1)c1ccc(F)c(F)c1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000095452231 568615186 /nfs/dbraw/zinc/61/51/86/568615186.db2.gz HKJAPJKNXVFFGQ-MOPGFXCFSA-N 1 2 414.412 2.454 50 0 HEAALO COC(C[N@H+](CCCO)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)OC ZINC000095469393 568625631 /nfs/dbraw/zinc/62/56/31/568625631.db2.gz RRDDILMJZQDYRJ-MRXNPFEDSA-N 1 2 421.519 2.322 50 0 HEAALO COC(C[N@@H+](CCCO)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)OC ZINC000095469393 568625632 /nfs/dbraw/zinc/62/56/32/568625632.db2.gz RRDDILMJZQDYRJ-MRXNPFEDSA-N 1 2 421.519 2.322 50 0 HEAALO CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000095472176 568627304 /nfs/dbraw/zinc/62/73/04/568627304.db2.gz SPHWVTVPOJCPIE-KRWDZBQOSA-N 1 2 400.552 2.371 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N(C)Cc1ccccc1 ZINC000095472012 568627319 /nfs/dbraw/zinc/62/73/19/568627319.db2.gz UHNDZSLNEIYSMW-UHFFFAOYSA-N 1 2 401.532 2.203 50 0 HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1O ZINC000020610811 568637146 /nfs/dbraw/zinc/63/71/46/568637146.db2.gz WAKULIFBFQLCSG-HXUWFJFHSA-N 1 2 418.453 2.265 50 0 biogenic HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1O ZINC000020611382 568637211 /nfs/dbraw/zinc/63/72/11/568637211.db2.gz SPSZQGMODAWVQN-HXUWFJFHSA-N 1 2 418.453 2.265 50 0 biogenic HEAALO COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCC[NH+](C)C)cc2[nH]c1=S ZINC000020645337 568639097 /nfs/dbraw/zinc/63/90/97/568639097.db2.gz OXXKDIGMCYZQPB-UHFFFAOYSA-N 1 2 412.515 2.034 50 0 HEAALO O=C([C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020942653 568652814 /nfs/dbraw/zinc/65/28/14/568652814.db2.gz ZSHSSPPYSAYUPC-QGZVFWFLSA-N 1 2 423.546 2.289 50 0 HEAALO COCc1ccc(CN2CC[NH+]([C@@H]3CCCN(C4CCOCC4)C3=O)CC2)cc1 ZINC000095999810 568680947 /nfs/dbraw/zinc/68/09/47/568680947.db2.gz JNGAXXISNZDNHL-JOCHJYFZSA-N 1 2 401.551 2.121 50 0 HEAALO COc1cccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(S(C)(=O)=O)CC2)c1 ZINC000096316905 568725937 /nfs/dbraw/zinc/72/59/37/568725937.db2.gz DLDQTQMEQLCEFJ-UHFFFAOYSA-N 1 2 416.547 2.343 50 0 HEAALO O=C(Cn1nc2c(cc1=O)CCCC2)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000096344576 568737333 /nfs/dbraw/zinc/73/73/33/568737333.db2.gz RXPHEIFDKHMOBY-UHFFFAOYSA-N 1 2 400.910 2.120 50 0 HEAALO CC[N@H+](CCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12)c1ccccc1 ZINC000096397694 568746318 /nfs/dbraw/zinc/74/63/18/568746318.db2.gz HCWSILGIXIZKRU-UHFFFAOYSA-N 1 2 408.437 2.356 50 0 HEAALO CC[N@@H+](CCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12)c1ccccc1 ZINC000096397694 568746320 /nfs/dbraw/zinc/74/63/20/568746320.db2.gz HCWSILGIXIZKRU-UHFFFAOYSA-N 1 2 408.437 2.356 50 0 HEAALO CC(C)NC(=O)C[NH+]1CCN([C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000097058977 568767432 /nfs/dbraw/zinc/76/74/32/568767432.db2.gz ILWLXTKQUOMNRQ-CYBMUJFWSA-N 1 2 401.338 2.463 50 0 HEAALO COc1ccc([C@@H](C2Sc3ncnn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000022609431 568771672 /nfs/dbraw/zinc/77/16/72/568771672.db2.gz GJHIZCRVWUMKRL-HNNXBMFYSA-N 1 2 402.476 2.433 50 0 HEAALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1ccc(Cn2cccn2)o1 ZINC000028226722 568782705 /nfs/dbraw/zinc/78/27/05/568782705.db2.gz IVWKPLXMOWXPBY-UHFFFAOYSA-N 1 2 420.473 2.459 50 0 HEAALO O=C(NC1CC1)C1CC[NH+](CCS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000055914963 568784469 /nfs/dbraw/zinc/78/44/69/568784469.db2.gz NVDFXAZEUWEMIX-UHFFFAOYSA-N 1 2 415.353 2.213 50 0 HEAALO CCCCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945440 568821446 /nfs/dbraw/zinc/82/14/46/568821446.db2.gz MOZPIAULQUTIQK-LJQANCHMSA-N 1 2 416.497 2.315 50 0 HEAALO COc1cccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000057272234 568825539 /nfs/dbraw/zinc/82/55/39/568825539.db2.gz KABMVMMFHQYCEO-MDZDMXLPSA-N 1 2 415.515 2.283 50 0 HEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414231 568833390 /nfs/dbraw/zinc/83/33/90/568833390.db2.gz PQPSILUTOFINER-NRFANRHFSA-N 1 2 406.486 2.290 50 0 HEAALO CCn1ccc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 ZINC000299756008 568872603 /nfs/dbraw/zinc/87/26/03/568872603.db2.gz HEJNWAPCRTZYAM-OAQYLSRUSA-N 1 2 416.497 2.313 50 0 HEAALO CCc1noc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 ZINC000299773532 568874431 /nfs/dbraw/zinc/87/44/31/568874431.db2.gz FBLPWRIJTARRLA-SFHVURJKSA-N 1 2 418.469 2.042 50 0 HEAALO Cc1cc(N2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3)CC2)nc(C(C)C)[nH+]1 ZINC000031493594 568926930 /nfs/dbraw/zinc/92/69/30/568926930.db2.gz LAWCXWGQANVWTI-UHFFFAOYSA-N 1 2 417.535 2.242 50 0 HEAALO CCC(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)[NH+]1CCOCC1 ZINC000031560157 568928158 /nfs/dbraw/zinc/92/81/58/568928158.db2.gz BGJIYMWYVPMHFY-GOSISDBHSA-N 1 2 412.552 2.263 50 0 HEAALO Cn1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)cn1 ZINC000012746241 568931584 /nfs/dbraw/zinc/93/15/84/568931584.db2.gz LVCCABBLAUBELW-JOCHJYFZSA-N 1 2 417.513 2.094 50 0 HEAALO Cn1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)cn1 ZINC000012746241 568931585 /nfs/dbraw/zinc/93/15/85/568931585.db2.gz LVCCABBLAUBELW-JOCHJYFZSA-N 1 2 417.513 2.094 50 0 HEAALO C[C@@]([NH2+]CC(=O)N1c2ccccc2NC(=O)C12CCCC2)(C(N)=O)c1ccccc1 ZINC000084656413 568954810 /nfs/dbraw/zinc/95/48/10/568954810.db2.gz BEWRKUCXQMUDNI-QFIPXVFZSA-N 1 2 406.486 2.275 50 0 HEAALO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000012779672 568956720 /nfs/dbraw/zinc/95/67/20/568956720.db2.gz NPUMYGHKUDNCLK-QGZVFWFLSA-N 1 2 424.469 2.314 50 0 HEAALO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000012779672 568956721 /nfs/dbraw/zinc/95/67/21/568956721.db2.gz NPUMYGHKUDNCLK-QGZVFWFLSA-N 1 2 424.469 2.314 50 0 HEAALO CCN(CC)S(=O)(=O)CCNC(=O)[C@H](c1cc(Cl)cc(Cl)c1)[NH+](C)C ZINC000084773500 568958884 /nfs/dbraw/zinc/95/88/84/568958884.db2.gz UDHJPHYYOMTVCK-HNNXBMFYSA-N 1 2 410.367 2.384 50 0 HEAALO COc1ccc([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=C(c4ccc(F)cc4)NN32)cc1OC ZINC000004279577 568964429 /nfs/dbraw/zinc/96/44/29/568964429.db2.gz IFMWRJUOPWAJQS-SFHVURJKSA-N 1 2 409.421 2.280 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000008135077 568976770 /nfs/dbraw/zinc/97/67/70/568976770.db2.gz ZXPLQKUBICDLDY-UHFFFAOYSA-N 1 2 410.499 2.455 50 0 HEAALO O=C1CCSc2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2N1 ZINC000015731021 568981525 /nfs/dbraw/zinc/98/15/25/568981525.db2.gz XZSFGJXEAMQWML-UHFFFAOYSA-N 1 2 404.517 2.027 50 0 HEAALO O=C1CCc2cc(S(=O)(=O)N3CCC[C@@H](Oc4cc[nH+]cc4)C3)cc3c2N1CC3 ZINC000575611986 569032504 /nfs/dbraw/zinc/03/25/04/569032504.db2.gz HWRBINIOYALCEP-GOSISDBHSA-N 1 2 413.499 2.149 50 0 HEAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(CN3CC[NH+](C)CC3)cc2)c1 ZINC000035598043 569045789 /nfs/dbraw/zinc/04/57/89/569045789.db2.gz ZOYIFRLTDXNOAC-UHFFFAOYSA-N 1 2 405.520 2.252 50 0 HEAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C[NH+]3CCN(C)CC3)cc2)c1 ZINC000035598043 569045790 /nfs/dbraw/zinc/04/57/90/569045790.db2.gz ZOYIFRLTDXNOAC-UHFFFAOYSA-N 1 2 405.520 2.252 50 0 HEAALO CCOC(=O)N1CCC([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 ZINC000035624750 569046697 /nfs/dbraw/zinc/04/66/97/569046697.db2.gz DNWOWKPLEMNEFJ-UHFFFAOYSA-N 1 2 415.943 2.267 50 0 HEAALO CCN1CCN(C(=O)c2csc3c2CC[N@H+](Cc2c(C)noc2C)C3)CC1=O ZINC000426386266 569072607 /nfs/dbraw/zinc/07/26/07/569072607.db2.gz GCJRCXCCXPPBDM-UHFFFAOYSA-N 1 2 402.520 2.216 50 0 HEAALO CCN1CCN(C(=O)c2csc3c2CC[N@@H+](Cc2c(C)noc2C)C3)CC1=O ZINC000426386266 569072608 /nfs/dbraw/zinc/07/26/08/569072608.db2.gz GCJRCXCCXPPBDM-UHFFFAOYSA-N 1 2 402.520 2.216 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC[C@@H](C(N)=O)C3)csc2C1 ZINC000426707173 569074058 /nfs/dbraw/zinc/07/40/58/569074058.db2.gz JROMMDHLZFYALY-CQSZACIVSA-N 1 2 402.520 2.249 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC[C@@H](C(N)=O)C3)csc2C1 ZINC000426707173 569074059 /nfs/dbraw/zinc/07/40/59/569074059.db2.gz JROMMDHLZFYALY-CQSZACIVSA-N 1 2 402.520 2.249 50 0 HEAALO C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(Cc2ccco2)C1=O ZINC000036024657 569077553 /nfs/dbraw/zinc/07/75/53/569077553.db2.gz DFVQEBYBHUYUKS-CQSZACIVSA-N 1 2 423.922 2.434 50 0 HEAALO Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCCC[NH+](C)C)cc1 ZINC000006751851 569110623 /nfs/dbraw/zinc/11/06/23/569110623.db2.gz DDNBKYGNPOXJRR-UHFFFAOYSA-N 1 2 417.578 2.051 50 0 HEAALO CC1CCN(c2cc(-n3cnc(C(=O)Nc4ccc(C(N)=O)cc4)c3)nc[nH+]2)CC1 ZINC000065239865 569203658 /nfs/dbraw/zinc/20/36/58/569203658.db2.gz GIOFJCRPPNBXPR-UHFFFAOYSA-N 1 2 405.462 2.250 50 0 HEAALO CCCCOc1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCOCC2)cc1 ZINC000065295146 569218716 /nfs/dbraw/zinc/21/87/16/569218716.db2.gz MMBWNYGOYPUZSB-UHFFFAOYSA-N 1 2 424.505 2.158 50 0 HEAALO COCn1nc(C)c(S(=O)(=O)NC[C@@H](c2ccccc2Cl)[NH+](C)C)c1C ZINC000170606673 569244757 /nfs/dbraw/zinc/24/47/57/569244757.db2.gz VBADPQDJDQKMRK-INIZCTEOSA-N 1 2 400.932 2.338 50 0 HEAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c1 ZINC000014252053 569259179 /nfs/dbraw/zinc/25/91/79/569259179.db2.gz CUFAFXYDWGLBKP-QFIPXVFZSA-N 1 2 424.501 2.234 50 0 HEAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c1 ZINC000014252053 569259180 /nfs/dbraw/zinc/25/91/80/569259180.db2.gz CUFAFXYDWGLBKP-QFIPXVFZSA-N 1 2 424.501 2.234 50 0 HEAALO Fc1ccc(-c2nnc(SCCn3cc[nH+]c3)n2CCN2CCOCC2)cc1 ZINC000089793872 569265229 /nfs/dbraw/zinc/26/52/29/569265229.db2.gz PQYUVAUTCPJKDC-UHFFFAOYSA-N 1 2 402.499 2.405 50 0 HEAALO CC[NH+]1CCN(C(=O)Cn2cc(C)s/c2=N\C(=O)c2cccc(Cl)c2)CC1 ZINC000037428517 569298886 /nfs/dbraw/zinc/29/88/86/569298886.db2.gz CPNZXVUFCSSQEE-VZCXRCSSSA-N 1 2 406.939 2.417 50 0 HEAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)C1=O ZINC000007856731 569314797 /nfs/dbraw/zinc/31/47/97/569314797.db2.gz XKSHWGCWLPXFFS-GCJKJVERSA-N 1 2 409.490 2.051 50 0 HEAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)C1=O ZINC000007856731 569314798 /nfs/dbraw/zinc/31/47/98/569314798.db2.gz XKSHWGCWLPXFFS-GCJKJVERSA-N 1 2 409.490 2.051 50 0 HEAALO Cc1cccnc1NC(=O)[C@@H]1CCC[N@@H+]([C@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000252676328 569319632 /nfs/dbraw/zinc/31/96/32/569319632.db2.gz WTOKRPZHAJEDNN-ZIAGYGMSSA-N 1 2 415.519 2.228 50 0 HEAALO Cc1cccnc1NC(=O)[C@@H]1CCC[N@H+]([C@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000252676328 569319633 /nfs/dbraw/zinc/31/96/33/569319633.db2.gz WTOKRPZHAJEDNN-ZIAGYGMSSA-N 1 2 415.519 2.228 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCSCC2)cc1 ZINC000253398462 569365386 /nfs/dbraw/zinc/36/53/86/569365386.db2.gz HFSROLZBVJEXSU-KRWDZBQOSA-N 1 2 409.533 2.306 50 0 HEAALO Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccccc2Cl)cc1 ZINC000013371332 569412887 /nfs/dbraw/zinc/41/28/87/569412887.db2.gz AWSNGUNUSTZCRE-ROUUACIJSA-N 1 2 413.948 2.378 50 0 HEAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](CC[S@@](C)=O)CC2)cc1 ZINC000078969604 569422386 /nfs/dbraw/zinc/42/23/86/569422386.db2.gz VXMPWHKUMHIOSR-PBBNMVCDSA-N 1 2 415.559 2.371 50 0 HEAALO COCCCN1C(=O)c2ccc(C(=O)N3CC[N@H+](C)C[C@@H]3c3ccccc3)cc2C1=O ZINC000040013001 571138342 /nfs/dbraw/zinc/13/83/42/571138342.db2.gz CDXTWOJKJCSLPK-OAQYLSRUSA-N 1 2 421.497 2.448 50 0 HEAALO COCCCN1C(=O)c2ccc(C(=O)N3CC[N@@H+](C)C[C@@H]3c3ccccc3)cc2C1=O ZINC000040013001 571138344 /nfs/dbraw/zinc/13/83/44/571138344.db2.gz CDXTWOJKJCSLPK-OAQYLSRUSA-N 1 2 421.497 2.448 50 0 HEAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000040023559 571139471 /nfs/dbraw/zinc/13/94/71/571139471.db2.gz IYUULBXRTKLOHC-UHFFFAOYSA-N 1 2 409.490 2.192 50 0 HEAALO C[N@H+](CCC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000040024988 571139994 /nfs/dbraw/zinc/13/99/94/571139994.db2.gz FPZYPHANGLZCAW-UHFFFAOYSA-N 1 2 419.485 2.276 50 0 HEAALO C[N@@H+](CCC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000040024988 571139995 /nfs/dbraw/zinc/13/99/95/571139995.db2.gz FPZYPHANGLZCAW-UHFFFAOYSA-N 1 2 419.485 2.276 50 0 HEAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c3)cn2c1 ZINC000040039983 571142276 /nfs/dbraw/zinc/14/22/76/571142276.db2.gz HIUMSCQPPJUEFE-GOSISDBHSA-N 1 2 413.499 2.481 50 0 HEAALO O=C(C[NH+]1CCN(C(=O)Nc2ccc(OCC(F)(F)F)cc2)CC1)N1CCCC1 ZINC000040104346 571165306 /nfs/dbraw/zinc/16/53/06/571165306.db2.gz BGYNQUYALSQACU-UHFFFAOYSA-N 1 2 414.428 2.400 50 0 HEAALO CCCc1c(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)[nH]c(C)c1C(=O)OC ZINC000040153877 571201133 /nfs/dbraw/zinc/20/11/33/571201133.db2.gz QNUUMZDSMGLXNU-UHFFFAOYSA-N 1 2 400.479 2.224 50 0 HEAALO COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000009075371 571218681 /nfs/dbraw/zinc/21/86/81/571218681.db2.gz BPUFSKCOQYXASX-GHRIWEEISA-N 1 2 424.457 2.471 50 0 HEAALO COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000077200054 571312781 /nfs/dbraw/zinc/31/27/81/571312781.db2.gz HMWJGPYZCJWCLY-FQEVSTJZSA-N 1 2 412.465 2.231 50 0 HEAALO Cc1cc(N2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000011718479 132350148 /nfs/dbraw/zinc/35/01/48/132350148.db2.gz KCHDBPUTVWBACH-UHFFFAOYSA-N 1 2 417.535 2.242 50 0 HEAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1)NC1CCN(c2ccccc2)CC1 ZINC000011844393 132351347 /nfs/dbraw/zinc/35/13/47/132351347.db2.gz CSZKBMKZTCEVOF-JOCHJYFZSA-N 1 2 406.530 2.162 50 0 HEAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)NC1CCN(c2ccccc2)CC1 ZINC000011844393 132351348 /nfs/dbraw/zinc/35/13/48/132351348.db2.gz CSZKBMKZTCEVOF-JOCHJYFZSA-N 1 2 406.530 2.162 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cccs1 ZINC000020559021 520511561 /nfs/dbraw/zinc/51/15/61/520511561.db2.gz MHHCWKRJCZNUHM-KRWDZBQOSA-N 1 2 421.519 2.194 50 0 HEAALO CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCC[NH+]3CCOCC3)ccc12 ZINC000020533573 521347832 /nfs/dbraw/zinc/34/78/32/521347832.db2.gz VDAWWRNMLHUJBG-INIZCTEOSA-N 1 2 402.491 2.270 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)NC3CCN(C(=O)C4CC4)CC3)CC2)cc1F ZINC000032803026 524031370 /nfs/dbraw/zinc/03/13/70/524031370.db2.gz WEFVWBUODGJDCY-UHFFFAOYSA-N 1 2 418.513 2.063 50 0 HEAALO C[C@@H]1CCc2c(sc(NC(=O)CN3CC[NH+](Cc4ccco4)CC3)c2C(N)=O)C1 ZINC000020572209 524724413 /nfs/dbraw/zinc/72/44/13/524724413.db2.gz WALWZLFEXDRVFJ-CQSZACIVSA-N 1 2 416.547 2.321 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)cc1C ZINC000072441474 525545593 /nfs/dbraw/zinc/54/55/93/525545593.db2.gz JUFIISLLHVYTII-UHFFFAOYSA-N 1 2 412.519 2.098 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000020568032 526319844 /nfs/dbraw/zinc/31/98/44/526319844.db2.gz PHWIJVQDQVTIRJ-NRFANRHFSA-N 1 2 415.515 2.116 50 0 HEAALO O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032907208 527031660 /nfs/dbraw/zinc/03/16/60/527031660.db2.gz ASOOYOVXSZYIBN-UHFFFAOYSA-N 1 2 411.531 2.154 50 0 HEAALO O=C(Cc1ccccc1)N1CCC[C@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000032816272 527277304 /nfs/dbraw/zinc/27/73/04/527277304.db2.gz IUUSPIFOWUUJLA-QFIPXVFZSA-N 1 2 406.530 2.207 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CC(=O)NCc2scnc2-c2ccccc2)CC1 ZINC000011761801 558273251 /nfs/dbraw/zinc/27/32/51/558273251.db2.gz NIZXAWMPXBNOHU-UHFFFAOYSA-N 1 2 411.535 2.345 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F ZINC000019791039 558282451 /nfs/dbraw/zinc/28/24/51/558282451.db2.gz HYYWPNYRZZIPTF-ZFWWWQNUSA-N 1 2 413.400 2.198 50 0 HEAALO Nn1c(=O)c2sc(-c3ccc(F)cc3)cc2nc1SCC[NH+]1CCOCC1 ZINC000019797125 558284440 /nfs/dbraw/zinc/28/44/40/558284440.db2.gz VXJADVZIXDBFNW-UHFFFAOYSA-N 1 2 406.508 2.402 50 0 HEAALO CCOC(=O)C[C@@H]1CCCCN1C(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1 ZINC000011878654 558293031 /nfs/dbraw/zinc/29/30/31/558293031.db2.gz PJPVGRZMLCHTOV-SFHVURJKSA-N 1 2 420.558 2.020 50 0 HEAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c1O)[NH2+]CC2 ZINC000020517544 558383081 /nfs/dbraw/zinc/38/30/81/558383081.db2.gz XHKOFEAFLXOJQC-HXUWFJFHSA-N 1 2 423.469 2.101 50 0 HEAALO COC(=O)c1sccc1S(=O)(=O)N[C@@H](c1[nH+]ccn1C)c1cccc(OC)c1 ZINC000022413143 558488181 /nfs/dbraw/zinc/48/81/81/558488181.db2.gz VTJGNSIMNPJUEM-OAHLLOKOSA-N 1 2 421.500 2.345 50 0 HEAALO CCS(=O)(=O)c1ncc(CN2CC[N@H+](C)[C@H](C)C2)n1CCCc1ccccc1 ZINC000022851535 558516920 /nfs/dbraw/zinc/51/69/20/558516920.db2.gz XVSIIIMYDVWNRW-GOSISDBHSA-N 1 2 404.580 2.445 50 0 HEAALO CCS(=O)(=O)c1ncc(CN2CC[N@@H+](C)[C@H](C)C2)n1CCCc1ccccc1 ZINC000022851535 558516922 /nfs/dbraw/zinc/51/69/22/558516922.db2.gz XVSIIIMYDVWNRW-GOSISDBHSA-N 1 2 404.580 2.445 50 0 HEAALO C[C@@H](C(=O)Nc1cccc(F)c1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000022935550 558526423 /nfs/dbraw/zinc/52/64/23/558526423.db2.gz VAKVZHHLRGGHAF-KSZLIROESA-N 1 2 404.530 2.275 50 0 HEAALO Cc1ccc(C)c(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000022972975 558528552 /nfs/dbraw/zinc/52/85/52/558528552.db2.gz LXAFBBKHOSZCSH-FQEVSTJZSA-N 1 2 421.497 2.482 50 0 HEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)[C@@H]3Cc4ccccc4C(=O)O3)CC2)c1 ZINC000023150140 558538823 /nfs/dbraw/zinc/53/88/23/558538823.db2.gz JQVXVIRCFAVGIV-NRFANRHFSA-N 1 2 410.470 2.130 50 0 HEAALO O=C(NCc1ccccc1)N1CCC(n2cc(C[NH+]3CCSCC3)nn2)CC1 ZINC000023580558 558562848 /nfs/dbraw/zinc/56/28/48/558562848.db2.gz CWWBTRJPCNULJG-UHFFFAOYSA-N 1 2 400.552 2.374 50 0 HEAALO O=C(CNC(=O)c1ccccc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023642541 558564532 /nfs/dbraw/zinc/56/45/32/558564532.db2.gz JRKGZVVUYNKKDD-UHFFFAOYSA-N 1 2 401.894 2.293 50 0 HEAALO O=C(CSc1nnnn1Cc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023864680 558578392 /nfs/dbraw/zinc/57/83/92/558578392.db2.gz GMVLDHRVIGLMQH-UHFFFAOYSA-N 1 2 408.531 2.158 50 0 HEAALO COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000025909883 558652082 /nfs/dbraw/zinc/65/20/82/558652082.db2.gz SQKZCSLSVGWOOF-GOSISDBHSA-N 1 2 403.504 2.331 50 0 HEAALO COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000025909883 558652084 /nfs/dbraw/zinc/65/20/84/558652084.db2.gz SQKZCSLSVGWOOF-GOSISDBHSA-N 1 2 403.504 2.331 50 0 HEAALO CCOC(=O)N1CC[NH+]([C@H]2CCc3c(c(C(=O)N4CCCCCC4)nn3C)C2)CC1 ZINC000014743351 558667844 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CCOC(=O)N1CC[NH+]([C@@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)CC1 ZINC000020598582 520960501 /nfs/dbraw/zinc/96/05/01/520960501.db2.gz ALHKNVGRIOYNBY-GOSISDBHSA-N 1 2 417.506 2.113 50 0 HEAALO CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020578029 521397352 /nfs/dbraw/zinc/39/73/52/521397352.db2.gz FNXKRPSDMIIZGG-UHFFFAOYSA-N 1 2 419.547 2.325 50 0 HEAALO CCOC(=O)c1cccc(OC[C@H](O)C[NH+]2CCN(C(=O)c3cccs3)CC2)c1 ZINC000032843153 521547395 /nfs/dbraw/zinc/54/73/95/521547395.db2.gz ZUGPITPQBWBEAV-QGZVFWFLSA-N 1 2 418.515 2.123 50 0 HEAALO CN(CC(=O)Nc1nc(C[NH+]2CCCC2)cs1)S(=O)(=O)c1cccs1 ZINC000032719538 522523083 /nfs/dbraw/zinc/52/30/83/522523083.db2.gz GNJJUXRXHXTKRI-UHFFFAOYSA-N 1 2 400.551 2.060 50 0 HEAALO CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567548 523716680 /nfs/dbraw/zinc/71/66/80/523716680.db2.gz WZHYCNUWACWWDP-AUSIDOKSSA-N 1 2 404.470 2.468 50 0 HEAALO CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567548 523716692 /nfs/dbraw/zinc/71/66/92/523716692.db2.gz WZHYCNUWACWWDP-AUSIDOKSSA-N 1 2 404.470 2.468 50 0 HEAALO Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)nc(C(C)C)[nH+]1 ZINC000032811102 525080669 /nfs/dbraw/zinc/08/06/69/525080669.db2.gz JQEGAFVSOVKIHH-UHFFFAOYSA-N 1 2 402.520 2.354 50 0 HEAALO CCNC(=O)N1CCc2[nH+]c(N3CCN(c4ccc(C)cc4)CC3)nc(N(C)C)c2C1 ZINC000034676807 557364209 /nfs/dbraw/zinc/36/42/09/557364209.db2.gz FGYXGFSPMRLUHM-UHFFFAOYSA-N 1 2 423.565 2.265 50 0 HEAALO CCCNC(=O)c1coc(CN2CC[NH+](Cc3cc(OC)ccc3OC)CC2)n1 ZINC000034678149 557365977 /nfs/dbraw/zinc/36/59/77/557365977.db2.gz ALHBRYNOBNRJAJ-UHFFFAOYSA-N 1 2 402.495 2.149 50 0 HEAALO CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)Cn1nnnc1C[NH+]1CCCCCC1 ZINC000011664152 558267548 /nfs/dbraw/zinc/26/75/48/558267548.db2.gz VVRQVITUCVFCQP-UHFFFAOYSA-N 1 2 408.510 2.098 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CC(=O)N2CCC3(C=Cc4ccccc43)CC2)CC1 ZINC000011816510 558279894 /nfs/dbraw/zinc/27/98/94/558279894.db2.gz SBRPSZXJIYNYTJ-UHFFFAOYSA-N 1 2 406.534 2.492 50 0 HEAALO Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019781766 558281078 /nfs/dbraw/zinc/28/10/78/558281078.db2.gz MKJAUSDWIYNKED-PGMHBOJBSA-N 1 2 411.477 2.353 50 0 HEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cccnc2)c(C)c1C ZINC000011821308 558284461 /nfs/dbraw/zinc/28/44/61/558284461.db2.gz XDOLVSBTDPWOBP-FQEVSTJZSA-N 1 2 410.518 2.056 50 0 HEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cccnc2)c(C)c1C ZINC000011821308 558284464 /nfs/dbraw/zinc/28/44/64/558284464.db2.gz XDOLVSBTDPWOBP-FQEVSTJZSA-N 1 2 410.518 2.056 50 0 HEAALO O=C([C@@H]1CCN(c2ccccc2)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020139504 558338469 /nfs/dbraw/zinc/33/84/69/558338469.db2.gz DPQOAAXBZIDCMG-IBGZPJMESA-N 1 2 407.470 2.113 50 0 HEAALO COc1ccc2cc(-c3n[nH]cc3C[NH+]3CCN(CC(=O)N(C)C)CC3)ccc2c1 ZINC000020202554 558346027 /nfs/dbraw/zinc/34/60/27/558346027.db2.gz NLLGOQNTBGUWFP-UHFFFAOYSA-N 1 2 407.518 2.444 50 0 HEAALO COc1ccc2cc(-c3n[nH]cc3CN3CC[NH+](CC(=O)N(C)C)CC3)ccc2c1 ZINC000020202554 558346029 /nfs/dbraw/zinc/34/60/29/558346029.db2.gz NLLGOQNTBGUWFP-UHFFFAOYSA-N 1 2 407.518 2.444 50 0 HEAALO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3nccn3C)CC2)c(Cl)c1 ZINC000012201804 558351746 /nfs/dbraw/zinc/35/17/46/558351746.db2.gz KMPLXEBPGOFNFZ-UHFFFAOYSA-N 1 2 406.914 2.493 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@H+](Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000020739450 558408740 /nfs/dbraw/zinc/40/87/40/558408740.db2.gz PPWJBJCWXJBNSE-RTBURBONSA-N 1 2 423.506 2.263 50 0 HEAALO COc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000020739450 558408742 /nfs/dbraw/zinc/40/87/42/558408742.db2.gz PPWJBJCWXJBNSE-RTBURBONSA-N 1 2 423.506 2.263 50 0 HEAALO CCc1ccccc1NC(=O)CN1CC[NH+]([C@H](C)C(=O)N2CCC(C)CC2)CC1 ZINC000020812673 558416472 /nfs/dbraw/zinc/41/64/72/558416472.db2.gz HHSRSROINMHPBW-LJQANCHMSA-N 1 2 400.567 2.452 50 0 HEAALO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1F ZINC000022931398 558419665 /nfs/dbraw/zinc/41/96/65/558419665.db2.gz NNQWAPGXPIXMLR-SFHVURJKSA-N 1 2 404.530 2.481 50 0 HEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000021122437 558431435 /nfs/dbraw/zinc/43/14/35/558431435.db2.gz SDPCIWNXIUZWRN-LJQANCHMSA-N 1 2 423.517 2.479 50 0 HEAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cccc4ncccc43)CC2)C1 ZINC000022810777 558514036 /nfs/dbraw/zinc/51/40/36/558514036.db2.gz HJSWVPMISDLWKA-KDURUIRLSA-N 1 2 423.561 2.295 50 0 HEAALO Cc1cc(C)cc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 ZINC000022929901 558523702 /nfs/dbraw/zinc/52/37/02/558523702.db2.gz BDJBUGVYDYXJNG-WOJBJXKFSA-N 1 2 400.567 2.364 50 0 HEAALO Cc1cccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1C ZINC000022930792 558524237 /nfs/dbraw/zinc/52/42/37/558524237.db2.gz BJTHOELULFDKSV-QZTJIDSGSA-N 1 2 400.567 2.364 50 0 HEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 ZINC000023190992 558542015 /nfs/dbraw/zinc/54/20/15/558542015.db2.gz VDZRRWXWMRGCQX-QFIPXVFZSA-N 1 2 423.513 2.448 50 0 HEAALO CCc1ccccc1NC(=O)CN1CC[NH+](C[C@@H](O)COc2ccc(F)cc2)CC1 ZINC000023248232 558545619 /nfs/dbraw/zinc/54/56/19/558545619.db2.gz DHDLDUDBSBCESD-HXUWFJFHSA-N 1 2 415.509 2.384 50 0 HEAALO Cc1ccc(S(=O)(=O)CCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1 ZINC000014129302 558623718 /nfs/dbraw/zinc/62/37/18/558623718.db2.gz UZOOLBRCTNHFPZ-UHFFFAOYSA-N 1 2 408.564 2.310 50 0 HEAALO O=C(C[NH+]1CCN(c2nc(-c3cccs3)nc3ccccc32)CC1)N1CCOCC1 ZINC000014138806 558624603 /nfs/dbraw/zinc/62/46/03/558624603.db2.gz PRFJRKZLLHFFKB-UHFFFAOYSA-N 1 2 423.542 2.339 50 0 HEAALO Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(C(C)C)[nH+]1 ZINC000014140476 558624916 /nfs/dbraw/zinc/62/49/16/558624916.db2.gz AJORKLKWEWWZSV-UHFFFAOYSA-N 1 2 418.519 2.191 50 0 HEAALO COC(=O)c1ccc2c(c1)nc(C[N@H+](C)Cc1ccccc1N1CCOCC1)[nH]c2=O ZINC000024987118 558625203 /nfs/dbraw/zinc/62/52/03/558625203.db2.gz VSYKJRKLIXNGKQ-UHFFFAOYSA-N 1 2 422.485 2.178 50 0 HEAALO COC(=O)c1ccc2c(c1)nc(C[N@@H+](C)Cc1ccccc1N1CCOCC1)[nH]c2=O ZINC000024987118 558625206 /nfs/dbraw/zinc/62/52/06/558625206.db2.gz VSYKJRKLIXNGKQ-UHFFFAOYSA-N 1 2 422.485 2.178 50 0 HEAALO C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000014248688 558649164 /nfs/dbraw/zinc/64/91/64/558649164.db2.gz ZYDZGDBVBVDCMU-NSHDSACASA-N 1 2 407.820 2.476 50 0 HEAALO C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[N@@H+](C)CC(=O)N1CCOCC1 ZINC000014248688 558649168 /nfs/dbraw/zinc/64/91/68/558649168.db2.gz ZYDZGDBVBVDCMU-NSHDSACASA-N 1 2 407.820 2.476 50 0 HEAALO Cc1ccc(C[N@@H+]2CCN3C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]3C2)cc1F ZINC000014532607 558656607 /nfs/dbraw/zinc/65/66/07/558656607.db2.gz LABNCWNDUPRLHW-FCHUYYIVSA-N 1 2 420.488 2.369 50 0 HEAALO Cc1ccc(C[N@H+]2CCN3C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]3C2)cc1F ZINC000014532607 558656611 /nfs/dbraw/zinc/65/66/11/558656611.db2.gz LABNCWNDUPRLHW-FCHUYYIVSA-N 1 2 420.488 2.369 50 0 HEAALO COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000026786577 558665220 /nfs/dbraw/zinc/66/52/20/558665220.db2.gz FSEZAPAZJCUFIV-LFYBBSHMSA-N 1 2 415.515 2.283 50 0 HEAALO CC[C@H](C)NC(=O)C[NH+]1CCN(c2nc(C)nc3sc(C(=O)OC)c(C)c32)CC1 ZINC000029532016 558716572 /nfs/dbraw/zinc/71/65/72/558716572.db2.gz IZTUOMGVUZHCIR-LBPRGKRZSA-N 1 2 419.551 2.131 50 0 HEAALO O=S(=O)(c1cccc(Br)c1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000016587797 558796468 /nfs/dbraw/zinc/79/64/68/558796468.db2.gz ACNRJHOJFUTDQI-UHFFFAOYSA-N 1 2 410.337 2.393 50 0 HEAALO O=C(Nc1ccc(Cl)cc1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038528098 558811756 /nfs/dbraw/zinc/81/17/56/558811756.db2.gz OZZLGQHLCCVNPR-UHFFFAOYSA-N 1 2 402.886 2.321 50 0 HEAALO O=C(Nc1ccc(Cl)cc1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038528098 558811757 /nfs/dbraw/zinc/81/17/57/558811757.db2.gz OZZLGQHLCCVNPR-UHFFFAOYSA-N 1 2 402.886 2.321 50 0 HEAALO O=C(NCCC[NH+]1CCOCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000017171373 558824659 /nfs/dbraw/zinc/82/46/59/558824659.db2.gz IPGUYZHEWNZWBX-UHFFFAOYSA-N 1 2 421.494 2.079 50 0 HEAALO CN(Cc1[nH]nc2c1CCCC2)C(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000055107510 558872650 /nfs/dbraw/zinc/87/26/50/558872650.db2.gz PELOSZDEBRDECQ-FNNXTJRKSA-N 1 2 421.545 2.151 50 0 HEAALO CN(Cc1[nH]nc2c1CCCC2)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000055107510 558872653 /nfs/dbraw/zinc/87/26/53/558872653.db2.gz PELOSZDEBRDECQ-FNNXTJRKSA-N 1 2 421.545 2.151 50 0 HEAALO Cc1nc(CCCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccccc2)sc1C ZINC000065458492 558977674 /nfs/dbraw/zinc/97/76/74/558977674.db2.gz LZGYSHYRLXJLTH-SFHVURJKSA-N 1 2 400.548 2.199 50 0 HEAALO Cc1nc(CCCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccccc2)sc1C ZINC000065458492 558977676 /nfs/dbraw/zinc/97/76/76/558977676.db2.gz LZGYSHYRLXJLTH-SFHVURJKSA-N 1 2 400.548 2.199 50 0 HEAALO Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000072437708 558980958 /nfs/dbraw/zinc/98/09/58/558980958.db2.gz PJAFNKWOWKUDIB-UHFFFAOYSA-N 1 2 419.526 2.425 50 0 HEAALO Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000072437708 558980960 /nfs/dbraw/zinc/98/09/60/558980960.db2.gz PJAFNKWOWKUDIB-UHFFFAOYSA-N 1 2 419.526 2.425 50 0 HEAALO CCC(CC)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N(C)Cc2[nH+]ccn2CC)[C@@H]3C1=O ZINC000077486754 559007079 /nfs/dbraw/zinc/00/70/79/559007079.db2.gz HUGFEEXUDUMCDD-VGYLUTEMSA-N 1 2 400.523 2.080 50 0 HEAALO COCc1ccc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH+]c[nH]4)C3)C2)o1 ZINC000095497933 559081704 /nfs/dbraw/zinc/08/17/04/559081704.db2.gz BYFNUIBORCQNSD-NRFANRHFSA-N 1 2 400.479 2.237 50 0 HEAALO COCc1ccc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)o1 ZINC000095497933 559081706 /nfs/dbraw/zinc/08/17/06/559081706.db2.gz BYFNUIBORCQNSD-NRFANRHFSA-N 1 2 400.479 2.237 50 0 HEAALO COCc1ccc(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4c[nH+]c[nH]4)C3)C2)o1 ZINC000095497932 559081743 /nfs/dbraw/zinc/08/17/43/559081743.db2.gz BYFNUIBORCQNSD-OAQYLSRUSA-N 1 2 400.479 2.237 50 0 HEAALO COCc1ccc(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)o1 ZINC000095497932 559081746 /nfs/dbraw/zinc/08/17/46/559081746.db2.gz BYFNUIBORCQNSD-OAQYLSRUSA-N 1 2 400.479 2.237 50 0 HEAALO COCCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000096280272 559108697 /nfs/dbraw/zinc/10/86/97/559108697.db2.gz SQXYRGSLSNWTAK-NRFANRHFSA-N 1 2 401.551 2.464 50 0 HEAALO COc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CCN(c4cccc(C)c4)CC3)=[NH+]2)cc1 ZINC000004915008 559203348 /nfs/dbraw/zinc/20/33/48/559203348.db2.gz SIVLAAYZGUCVFS-HXUWFJFHSA-N 1 2 421.501 2.009 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@H+]3CCCC[C@H]3C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930177 559209200 /nfs/dbraw/zinc/20/92/00/559209200.db2.gz DMUBVARTAGXHLY-QGZVFWFLSA-N 1 2 409.534 2.473 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@@H+]3CCCC[C@H]3C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930177 559209201 /nfs/dbraw/zinc/20/92/01/559209201.db2.gz DMUBVARTAGXHLY-QGZVFWFLSA-N 1 2 409.534 2.473 50 0 HEAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c1O)[NH2+]CC2 ZINC000018202265 560783827 /nfs/dbraw/zinc/78/38/27/560783827.db2.gz XHKOFEAFLXOJQC-FQEVSTJZSA-N 1 2 423.469 2.101 50 0 HEAALO Cc1cccnc1NC(=O)[C@H]1CCC[N@@H+]([C@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000106922165 560894471 /nfs/dbraw/zinc/89/44/71/560894471.db2.gz WTOKRPZHAJEDNN-KGLIPLIRSA-N 1 2 415.519 2.228 50 0 HEAALO Cc1cccnc1NC(=O)[C@H]1CCC[N@H+]([C@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000106922165 560894472 /nfs/dbraw/zinc/89/44/72/560894472.db2.gz WTOKRPZHAJEDNN-KGLIPLIRSA-N 1 2 415.519 2.228 50 0 HEAALO C[C@@H](C[N@@H+]1CCC[C@@H](C)C1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000108481288 568418999 /nfs/dbraw/zinc/41/89/99/568418999.db2.gz VGRXGSNZUWUERF-OLZOCXBDSA-N 1 2 408.973 2.142 50 0 HEAALO C[C@@H](C[N@H+]1CCC[C@@H](C)C1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000108481288 568419000 /nfs/dbraw/zinc/41/90/00/568419000.db2.gz VGRXGSNZUWUERF-OLZOCXBDSA-N 1 2 408.973 2.142 50 0 HEAALO CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000048325454 568438713 /nfs/dbraw/zinc/43/87/13/568438713.db2.gz VDSPYNONCIPGBR-IBGZPJMESA-N 1 2 408.545 2.206 50 0 HEAALO CC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020347363 568599547 /nfs/dbraw/zinc/59/95/47/568599547.db2.gz VLAKLCBGDJUTIK-FQEVSTJZSA-N 1 2 412.486 2.175 50 0 aggregator HEAALO CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020347363 568599548 /nfs/dbraw/zinc/59/95/48/568599548.db2.gz VLAKLCBGDJUTIK-FQEVSTJZSA-N 1 2 412.486 2.175 50 0 aggregator HEAALO CCc1nnc(NC(=O)CCC(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)s1 ZINC000020357813 568600141 /nfs/dbraw/zinc/60/01/41/568600141.db2.gz CJSYHIMTXINEOI-UHFFFAOYSA-N 1 2 405.499 2.303 50 0 HEAALO C[C@@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000095357451 568601430 /nfs/dbraw/zinc/60/14/30/568601430.db2.gz YISYRFKVBWKIIY-SFHVURJKSA-N 1 2 412.509 2.429 50 0 HEAALO COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c(F)c1 ZINC000095392694 568604148 /nfs/dbraw/zinc/60/41/48/568604148.db2.gz NPHVEKFPHGUBHL-UHFFFAOYSA-N 1 2 407.467 2.023 50 0 HEAALO CCC(CC)[C@@H](C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)[NH+]1CCOCC1 ZINC000095401782 568605204 /nfs/dbraw/zinc/60/52/04/568605204.db2.gz NZJVVQOPLQUMGT-VXKWHMMOSA-N 1 2 421.557 2.452 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)CCc3c(C)n[nH]c3C)CC2)c(OC)c1OC ZINC000095477440 568630979 /nfs/dbraw/zinc/63/09/79/568630979.db2.gz OKBWIGAXBNKNTG-UHFFFAOYSA-N 1 2 416.522 2.329 50 0 HEAALO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH+]c[nH]2)[C@H]1c1ccc2c(c1)OCO2 ZINC000095479311 568632394 /nfs/dbraw/zinc/63/23/94/568632394.db2.gz XGZDHMMIQOFUER-NHCUHLMSSA-N 1 2 418.453 2.408 50 0 HEAALO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]c[nH+]2)[C@H]1c1ccc2c(c1)OCO2 ZINC000095479311 568632395 /nfs/dbraw/zinc/63/23/95/568632395.db2.gz XGZDHMMIQOFUER-NHCUHLMSSA-N 1 2 418.453 2.408 50 0 HEAALO COc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)C1CCN(C(C)=O)CC1 ZINC000020730307 568640909 /nfs/dbraw/zinc/64/09/09/568640909.db2.gz LFLVHWDXKKMXCO-UHFFFAOYSA-N 1 2 420.579 2.037 50 0 HEAALO O=C(COCc1nc(-c2cccnc2)no1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000096182064 568702638 /nfs/dbraw/zinc/70/26/38/568702638.db2.gz NFQVUUUYPMMCPZ-UHFFFAOYSA-N 1 2 411.437 2.132 50 0 HEAALO Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1NC(=O)[C@@H](C)Oc1ccccc1 ZINC000230511667 568717243 /nfs/dbraw/zinc/71/72/43/568717243.db2.gz FURIOKSAEFQJON-GOSISDBHSA-N 1 2 411.502 2.463 50 0 HEAALO O=C(NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1)c1cccc(Cl)c1 ZINC000012422799 568721405 /nfs/dbraw/zinc/72/14/05/568721405.db2.gz ONTLYHIBLNKVMR-UHFFFAOYSA-N 1 2 421.950 2.217 50 0 HEAALO Cc1cc(N2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)nc(C(C)C)[nH+]1 ZINC000019079675 568752378 /nfs/dbraw/zinc/75/23/78/568752378.db2.gz LSCQQFMFMZQLHY-UHFFFAOYSA-N 1 2 418.548 2.424 50 0 HEAALO COC(=O)c1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccsc2)[NH+]2CCC2)c1 ZINC000225595069 568775624 /nfs/dbraw/zinc/77/56/24/568775624.db2.gz XWYMZLYGWWXLFC-OAHLLOKOSA-N 1 2 410.517 2.269 50 0 HEAALO O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945284 568821605 /nfs/dbraw/zinc/82/16/05/568821605.db2.gz LPCDTTWXQLZGTA-FQEVSTJZSA-N 1 2 422.485 2.169 50 0 HEAALO COc1cc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc(OC)c1OC ZINC000056997400 568822765 /nfs/dbraw/zinc/82/27/65/568822765.db2.gz KJLYDKKOYXSDQH-UHFFFAOYSA-N 1 2 417.481 2.404 50 0 HEAALO COc1ccccc1N1CC[NH+](CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000056997597 568822785 /nfs/dbraw/zinc/82/27/85/568822785.db2.gz MNONXAAPBNJJKW-UHFFFAOYSA-N 1 2 403.548 2.413 50 0 HEAALO CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000003420885 568899811 /nfs/dbraw/zinc/89/98/11/568899811.db2.gz WMLBWRHTKUTWSV-UHFFFAOYSA-N 1 2 412.918 2.447 50 0 HEAALO O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000031315078 568922953 /nfs/dbraw/zinc/92/29/53/568922953.db2.gz PBJOBGBIODIVSN-UHFFFAOYSA-N 1 2 407.268 2.084 50 0 HEAALO O=C(C[NH+]1CCC(OCCCO)CC1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000084429602 568949074 /nfs/dbraw/zinc/94/90/74/568949074.db2.gz KAUYTVBMLOGPEE-GOSISDBHSA-N 1 2 401.463 2.414 50 0 HEAALO COCCNc1[nH+]c2cc(C(=O)N[C@H]3COc4c(cccc4OC)C3)ccc2n1C ZINC000670463621 568962619 /nfs/dbraw/zinc/96/26/19/568962619.db2.gz OXUOHYBFPIUHQB-MRXNPFEDSA-N 1 2 410.474 2.374 50 0 HEAALO Cc1[nH+]c2ccc(C)cn2c1CN1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1 ZINC000007984792 568964121 /nfs/dbraw/zinc/96/41/21/568964121.db2.gz KAJBOLGMFOJBRE-UHFFFAOYSA-N 1 2 415.501 2.490 50 0 HEAALO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015727670 568978689 /nfs/dbraw/zinc/97/86/89/568978689.db2.gz OHWVKJLCVUVJBE-UHFFFAOYSA-N 1 2 421.501 2.326 50 0 HEAALO O=C(CCn1cnc2sccc2c1=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012824415 569007865 /nfs/dbraw/zinc/00/78/65/569007865.db2.gz HQXNFJSJQDCESM-GOSISDBHSA-N 1 2 412.515 2.038 50 0 HEAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cnc2n(c1=O)CCS2)c1ccc(Cl)cc1 ZINC000016263174 569030399 /nfs/dbraw/zinc/03/03/99/569030399.db2.gz KYELUJWZZOQKCA-AWEZNQCLSA-N 1 2 401.879 2.255 50 0 HEAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@H+]2Cc3ccccc3[C@@H](c3ccccc3)C2)C1=O ZINC000229694236 569040649 /nfs/dbraw/zinc/04/06/49/569040649.db2.gz XMIAUYVDHOVIRH-XXBNENTESA-N 1 2 406.486 2.386 50 0 HEAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@@H+]2Cc3ccccc3[C@@H](c3ccccc3)C2)C1=O ZINC000229694236 569040650 /nfs/dbraw/zinc/04/06/50/569040650.db2.gz XMIAUYVDHOVIRH-XXBNENTESA-N 1 2 406.486 2.386 50 0 HEAALO C[C@@H](C(=O)NCC[NH+]1CCOCC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035561935 569045057 /nfs/dbraw/zinc/04/50/57/569045057.db2.gz RGJNJKGBXPLFCI-QGZVFWFLSA-N 1 2 412.534 2.105 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)NCCN3CCCC3=O)csc2C1 ZINC000426420469 569072815 /nfs/dbraw/zinc/07/28/15/569072815.db2.gz DENBNEJNORLWOE-UHFFFAOYSA-N 1 2 402.520 2.263 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)NCCN3CCCC3=O)csc2C1 ZINC000426420469 569072816 /nfs/dbraw/zinc/07/28/16/569072816.db2.gz DENBNEJNORLWOE-UHFFFAOYSA-N 1 2 402.520 2.263 50 0 HEAALO CC[C@@H](C)N1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 ZINC000036024509 569077583 /nfs/dbraw/zinc/07/75/83/569077583.db2.gz LKCHJZQDSXPQBX-APWZRJJASA-N 1 2 423.579 2.431 50 0 HEAALO CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(OC)cc2OC)CC1 ZINC000036255901 569120222 /nfs/dbraw/zinc/12/02/22/569120222.db2.gz ZPSYZNCXOUDUJH-FQEVSTJZSA-N 1 2 403.523 2.157 50 0 HEAALO C[NH+](C)[C@H](CNC(=O)C1=C(c2ccccc2)S(=O)(=O)CCO1)c1ccc(F)cc1 ZINC000036359941 569151742 /nfs/dbraw/zinc/15/17/42/569151742.db2.gz OSDNMZAJOSHXFS-GOSISDBHSA-N 1 2 418.490 2.358 50 0 HEAALO Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000036365347 569152131 /nfs/dbraw/zinc/15/21/31/569152131.db2.gz IPPHRGPPEMMKRV-UHFFFAOYSA-N 1 2 412.943 2.143 50 0 HEAALO Cn1cc(CC[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)c2cccnc21 ZINC000065164747 569189435 /nfs/dbraw/zinc/18/94/35/569189435.db2.gz RUKXSPFGAFKGLZ-UHFFFAOYSA-N 1 2 402.495 2.261 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266279 569213040 /nfs/dbraw/zinc/21/30/40/569213040.db2.gz MCSSUPLFGDZBTA-QGZVFWFLSA-N 1 2 405.564 2.219 50 0 biogenic HEAALO COc1ccc(S(=O)(=O)NCCC[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1OC ZINC000036700217 569222624 /nfs/dbraw/zinc/22/26/24/569222624.db2.gz PKDOPWZSKLZERR-NRFANRHFSA-N 1 2 420.531 2.446 50 0 HEAALO COc1ccc(S(=O)(=O)NCCC[N@H+]2CCO[C@H](c3ccccc3)C2)cc1OC ZINC000036700217 569222625 /nfs/dbraw/zinc/22/26/25/569222625.db2.gz PKDOPWZSKLZERR-NRFANRHFSA-N 1 2 420.531 2.446 50 0 HEAALO CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000014024237 569258359 /nfs/dbraw/zinc/25/83/59/569258359.db2.gz IHQUOCLOMMCGTO-HXUWFJFHSA-N 1 2 417.531 2.419 50 0 HEAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2O)cc1 ZINC000017015138 569271655 /nfs/dbraw/zinc/27/16/55/569271655.db2.gz NXVINTHIBRDKNQ-FQEVSTJZSA-N 1 2 418.453 2.347 50 0 biogenic HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1O ZINC000002130323 569287234 /nfs/dbraw/zinc/28/72/34/569287234.db2.gz ZJAOOEFPTNWAPN-LJQANCHMSA-N 1 2 422.416 2.096 50 0 biogenic HEAALO Cc1ccccc1NC(=O)[C@@H](C)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000037470499 569300540 /nfs/dbraw/zinc/30/05/40/569300540.db2.gz LSCKNPPOYGRNDN-WSTZPKSXSA-N 1 2 400.567 2.444 50 0 HEAALO C[N@H+](CC(=O)NC1CC1)CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 ZINC000007793002 569311001 /nfs/dbraw/zinc/31/10/01/569311001.db2.gz IVRPGLDSAMSFQO-UHFFFAOYSA-N 1 2 417.897 2.091 50 0 HEAALO C[N@@H+](CC(=O)NC1CC1)CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 ZINC000007793002 569311003 /nfs/dbraw/zinc/31/10/03/569311003.db2.gz IVRPGLDSAMSFQO-UHFFFAOYSA-N 1 2 417.897 2.091 50 0 HEAALO Cc1ccccc1C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000013371944 569413046 /nfs/dbraw/zinc/41/30/46/569413046.db2.gz GJWACHPADXWZEX-ROUUACIJSA-N 1 2 413.948 2.378 50 0 HEAALO CC1(C)C[NH+]=C(N2CCN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC2)S1 ZINC000079062465 569426417 /nfs/dbraw/zinc/42/64/17/569426417.db2.gz SPQIIXJJBDIQRR-UHFFFAOYSA-N 1 2 419.576 2.119 50 0 HEAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](CCc4ccccn4)CC3)n(C)n2)cc1 ZINC000079490975 569432506 /nfs/dbraw/zinc/43/25/06/569432506.db2.gz AQEHUOSQABTOTD-UHFFFAOYSA-N 1 2 405.502 2.491 50 0 HEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000008882614 571140572 /nfs/dbraw/zinc/14/05/72/571140572.db2.gz MPYABLDIKBEIAI-UHFFFAOYSA-N 1 2 417.941 2.313 50 0 HEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000008882614 571140573 /nfs/dbraw/zinc/14/05/73/571140573.db2.gz MPYABLDIKBEIAI-UHFFFAOYSA-N 1 2 417.941 2.313 50 0 HEAALO COc1ccccc1NC(=O)Cc1noc(C[N@@H+]2CCC[C@@H](c3ccncn3)C2)n1 ZINC000070038858 571254849 /nfs/dbraw/zinc/25/48/49/571254849.db2.gz APRBPPQKDNDFBQ-OAHLLOKOSA-N 1 2 408.462 2.429 50 0 HEAALO COc1ccccc1NC(=O)Cc1noc(C[N@H+]2CCC[C@@H](c3ccncn3)C2)n1 ZINC000070038858 571254851 /nfs/dbraw/zinc/25/48/51/571254851.db2.gz APRBPPQKDNDFBQ-OAHLLOKOSA-N 1 2 408.462 2.429 50 0 HEAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4ccc5c(c4)OCO5)CC3)NC2=O)cc1 ZINC000009526742 571265978 /nfs/dbraw/zinc/26/59/78/571265978.db2.gz XWBJMUQKALPMBY-UHFFFAOYSA-N 1 2 420.469 2.073 50 0 HEAALO O=C(C[NH+]1CC(c2nc(Cc3ccccc3)no2)C1)N1CCN(c2ccccc2)CC1 ZINC000077190693 571312064 /nfs/dbraw/zinc/31/20/64/571312064.db2.gz GGHSQKGDMBBHCB-UHFFFAOYSA-N 1 2 417.513 2.408 50 0 HEAALO CCn1cc(S(=O)(=O)N2CCC[C@H](n3c(C)c[nH+]c3-c3cccnc3)C2)cn1 ZINC000575546216 1076344489 /nfs/dbraw/zinc/34/44/89/1076344489.db2.gz OTAJTZZWELNIKS-KRWDZBQOSA-N 1 2 400.508 2.496 50 0 HEAALO CCOC(=O)c1c(C)c2ccccc2nc1CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000032718921 521392302 /nfs/dbraw/zinc/39/23/02/521392302.db2.gz MPOMECBVIOGEOY-UHFFFAOYSA-N 1 2 424.545 2.460 50 0 HEAALO CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2Cn2cc[nH+]c2)cc(C)c1C ZINC000032902834 522264881 /nfs/dbraw/zinc/26/48/81/522264881.db2.gz VBIVHNGISIUCSB-UHFFFAOYSA-N 1 2 412.515 2.386 50 0 HEAALO CN(CC(=O)Nc1nc2c(s1)C[N@H+](C)CC2)S(=O)(=O)/C=C/c1ccccc1 ZINC000032717083 522524255 /nfs/dbraw/zinc/52/42/55/522524255.db2.gz DIPXQIWSYSNTCV-PKNBQFBNSA-N 1 2 406.533 2.002 50 0 HEAALO CN(CC(=O)Nc1nc2c(s1)C[N@@H+](C)CC2)S(=O)(=O)/C=C/c1ccccc1 ZINC000032717083 522524259 /nfs/dbraw/zinc/52/42/59/522524259.db2.gz DIPXQIWSYSNTCV-PKNBQFBNSA-N 1 2 406.533 2.002 50 0 HEAALO COc1cc(OC)cc([C@H](NC(=O)[C@@H](C)NC(=O)c2ccccc2)c2[nH+]ccn2C)c1 ZINC000032843498 522884437 /nfs/dbraw/zinc/88/44/37/522884437.db2.gz MZHZMVPDODEVMS-QRWLVFNGSA-N 1 2 422.485 2.461 50 0 HEAALO COc1ccccc1[C@@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1[nH+]ccn1C ZINC000032842410 524737576 /nfs/dbraw/zinc/73/75/76/524737576.db2.gz OZLDZLQCUNTGRW-LJQANCHMSA-N 1 2 414.412 2.343 50 0 HEAALO COc1ccccc1[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)c1[nH+]ccn1C ZINC000032842416 524796553 /nfs/dbraw/zinc/79/65/53/524796553.db2.gz PANUFIXGRRJMHW-NRFANRHFSA-N 1 2 417.469 2.124 50 0 HEAALO C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCC[NH+]1CCOCC1 ZINC000020546435 525915843 /nfs/dbraw/zinc/91/58/43/525915843.db2.gz LKDXUSAISLIZGL-CYBMUJFWSA-N 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HEAALO CCOc1ccc(C[N@@H+](C)CC(=O)NCC(=O)Nc2ccc(F)cc2)cc1OC ZINC000007686175 569031752 /nfs/dbraw/zinc/03/17/52/569031752.db2.gz JGBWFASRGWSSFU-UHFFFAOYSA-N 1 2 403.454 2.420 50 0 HEAALO O=C(NC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1SC(F)F ZINC000575606017 569032110 /nfs/dbraw/zinc/03/21/10/569032110.db2.gz CILFWZVEGIWAGJ-CYBMUJFWSA-N 1 2 404.504 2.383 50 0 HEAALO Cn1c2nc(C[N@H+](C)Cc3ccccc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000006211262 569033229 /nfs/dbraw/zinc/03/32/29/569033229.db2.gz KZUUJDIVSZNATQ-UHFFFAOYSA-N 1 2 421.476 2.253 50 0 HEAALO Cn1c2nc(C[N@@H+](C)Cc3ccccc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000006211262 569033230 /nfs/dbraw/zinc/03/32/30/569033230.db2.gz KZUUJDIVSZNATQ-UHFFFAOYSA-N 1 2 421.476 2.253 50 0 HEAALO O=S(=O)(NCCn1ncc2c1nc[nH+]c2N1CCCC1)c1ccc(Cl)s1 ZINC000035598417 569045904 /nfs/dbraw/zinc/04/59/04/569045904.db2.gz PKNFVOYYQWLTCR-UHFFFAOYSA-N 1 2 412.928 2.120 50 0 HEAALO COc1ccc(OC)c(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)c1 ZINC000031493439 569047930 /nfs/dbraw/zinc/04/79/30/569047930.db2.gz ZVAFKPOABCZMTC-JXMROGBWSA-N 1 2 415.534 2.264 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1C ZINC000239654059 569054485 /nfs/dbraw/zinc/05/44/85/569054485.db2.gz BMPPRDABTITKHG-BBRMVZONSA-N 1 2 401.463 2.113 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1C ZINC000239654059 569054486 /nfs/dbraw/zinc/05/44/86/569054486.db2.gz BMPPRDABTITKHG-BBRMVZONSA-N 1 2 401.463 2.113 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[N@H+](C)C[C@H]2c2ccccc2)cc1NC(C)=O ZINC000241776826 569054853 /nfs/dbraw/zinc/05/48/53/569054853.db2.gz RTADAJSODPTREY-IBGZPJMESA-N 1 2 403.504 2.331 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[N@@H+](C)C[C@H]2c2ccccc2)cc1NC(C)=O ZINC000241776826 569054854 /nfs/dbraw/zinc/05/48/54/569054854.db2.gz RTADAJSODPTREY-IBGZPJMESA-N 1 2 403.504 2.331 50 0 HEAALO O=C(NCCc1ccccn1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000036251332 569119858 /nfs/dbraw/zinc/11/98/58/569119858.db2.gz BCNMQLSXJQONBO-OAQYLSRUSA-N 1 2 410.518 2.350 50 0 HEAALO COCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)CCc2ccccc2)CC1 ZINC000036251546 569119981 /nfs/dbraw/zinc/11/99/81/569119981.db2.gz GYNOCJKYMYUOMI-QFIPXVFZSA-N 1 2 401.551 2.085 50 0 HEAALO CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2c(OC)cccc2OC)CC1 ZINC000036255924 569120307 /nfs/dbraw/zinc/12/03/07/569120307.db2.gz JDTKCZUMFOKIES-HXUWFJFHSA-N 1 2 403.523 2.157 50 0 HEAALO CC(C)(CNC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1)[NH+]1CCOCC1 ZINC000036392968 569168007 /nfs/dbraw/zinc/16/80/07/569168007.db2.gz AQDFQKCFDIIAGS-CQSZACIVSA-N 1 2 424.339 2.029 50 0 HEAALO CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC[N@@H+]1CCc2ccccc2C1 ZINC000007006949 569199868 /nfs/dbraw/zinc/19/98/68/569199868.db2.gz UZIDOPFRRMEBRQ-UHFFFAOYSA-N 1 2 419.547 2.155 50 0 HEAALO CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC[N@H+]1CCc2ccccc2C1 ZINC000007006949 569199869 /nfs/dbraw/zinc/19/98/69/569199869.db2.gz UZIDOPFRRMEBRQ-UHFFFAOYSA-N 1 2 419.547 2.155 50 0 HEAALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)COc1ccccc1C)C2 ZINC000065265811 569212969 /nfs/dbraw/zinc/21/29/69/569212969.db2.gz YUILVHPXTPKEQK-XMMPIXPASA-N 1 2 422.529 2.414 50 0 HEAALO COCn1nc(C)c(S(=O)(=O)NC[C@H](c2ccccc2Cl)[NH+](C)C)c1C ZINC000170606674 569244753 /nfs/dbraw/zinc/24/47/53/569244753.db2.gz VBADPQDJDQKMRK-MRXNPFEDSA-N 1 2 400.932 2.338 50 0 HEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)C1=O ZINC000252444234 569285938 /nfs/dbraw/zinc/28/59/38/569285938.db2.gz XKSHWGCWLPXFFS-PGRDOPGGSA-N 1 2 409.490 2.051 50 0 HEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)C1=O ZINC000252444234 569285939 /nfs/dbraw/zinc/28/59/39/569285939.db2.gz XKSHWGCWLPXFFS-PGRDOPGGSA-N 1 2 409.490 2.051 50 0 HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2ccccc2F)c1O ZINC000002131088 569287213 /nfs/dbraw/zinc/28/72/13/569287213.db2.gz GELXPOOMVRUBOO-IBGZPJMESA-N 1 2 422.416 2.096 50 0 biogenic HEAALO O=C(NCc1cn2ccccc2[nH+]1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000007775814 569308453 /nfs/dbraw/zinc/30/84/53/569308453.db2.gz UDUOLDKYNRJDPN-CQSZACIVSA-N 1 2 404.517 2.113 50 0 HEAALO CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)C[NH+]1CCCCC1 ZINC000007780586 569309669 /nfs/dbraw/zinc/30/96/69/569309669.db2.gz QMNXIJPFELDJIE-UHFFFAOYSA-N 1 2 412.508 2.461 50 0 HEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)C1=O ZINC000007856737 569314790 /nfs/dbraw/zinc/31/47/90/569314790.db2.gz XKSHWGCWLPXFFS-XMSQKQJNSA-N 1 2 409.490 2.051 50 0 HEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)C1=O ZINC000007856737 569314791 /nfs/dbraw/zinc/31/47/91/569314791.db2.gz XKSHWGCWLPXFFS-XMSQKQJNSA-N 1 2 409.490 2.051 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCSCC2)cc1 ZINC000253398466 569365441 /nfs/dbraw/zinc/36/54/41/569365441.db2.gz HFSROLZBVJEXSU-QGZVFWFLSA-N 1 2 409.533 2.306 50 0 HEAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](CCc4ccncc4)CC3)n(C)n2)cc1 ZINC000079476007 569431484 /nfs/dbraw/zinc/43/14/84/569431484.db2.gz KBXDAWCNRXHSER-UHFFFAOYSA-N 1 2 405.502 2.491 50 0 HEAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)NC(C)C)[nH]c(=O)c2C1 ZINC000067291361 571067180 /nfs/dbraw/zinc/06/71/80/571067180.db2.gz LDYKWCVFTTVRPI-UHFFFAOYSA-N 1 2 402.520 2.366 50 0 HEAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)NC(C)C)[nH]c(=O)c2C1 ZINC000067291361 571067183 /nfs/dbraw/zinc/06/71/83/571067183.db2.gz LDYKWCVFTTVRPI-UHFFFAOYSA-N 1 2 402.520 2.366 50 0 HEAALO C[C@@H](NC(=O)Cn1nnc(COc2ccccc2)n1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008719951 571106693 /nfs/dbraw/zinc/10/66/93/571106693.db2.gz ADZJOAWNUHVQBK-MRXNPFEDSA-N 1 2 403.446 2.315 50 0 HEAALO C[C@H](NC(=O)Cn1nnc(COc2ccccc2)n1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008719950 571106758 /nfs/dbraw/zinc/10/67/58/571106758.db2.gz ADZJOAWNUHVQBK-INIZCTEOSA-N 1 2 403.446 2.315 50 0 HEAALO O=C(c1cccc(-c2nn[nH]n2)c1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000039985006 571136674 /nfs/dbraw/zinc/13/66/74/571136674.db2.gz IUCIOBBNGMJMCF-UHFFFAOYSA-N 1 2 412.881 2.357 50 0 HEAALO COc1ccccc1[C@@H](NC(=O)CNC(=O)NCc1ccccc1)c1[nH+]ccn1C ZINC000040015891 571138735 /nfs/dbraw/zinc/13/87/35/571138735.db2.gz OKKHZLLDTAAWML-HXUWFJFHSA-N 1 2 407.474 2.134 50 0 HEAALO CC(=O)N[C@@H](CC(=O)NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000040070991 571151734 /nfs/dbraw/zinc/15/17/34/571151734.db2.gz FXHMIZITNJAXPH-IBGZPJMESA-N 1 2 416.909 2.455 50 0 HEAALO COc1ccc2c(c1)N(CN1CC[NH+](Cc3cc(C)ccc3OC)CC1)C(=O)C2=O ZINC000040082974 571156525 /nfs/dbraw/zinc/15/65/25/571156525.db2.gz NBHGWADZQBFBBB-UHFFFAOYSA-N 1 2 409.486 2.317 50 0 HEAALO CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)C1 ZINC000040131877 571184280 /nfs/dbraw/zinc/18/42/80/571184280.db2.gz SMBHDZDSFYHDJB-AEFFLSMTSA-N 1 2 422.526 2.217 50 0 HEAALO Cc1cc(N2CCN(C(=O)CNC(=O)Cc3cccc(F)c3)CC2)nc(C(C)C)[nH+]1 ZINC000040144521 571194763 /nfs/dbraw/zinc/19/47/63/571194763.db2.gz YVEGUNXLBZFAQX-UHFFFAOYSA-N 1 2 413.497 2.055 50 0 HEAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)NCc3ccco3)CC2)c(OC)c1 ZINC000009070809 571218389 /nfs/dbraw/zinc/21/83/89/571218389.db2.gz DJPXCGLIJGEFHX-UHFFFAOYSA-N 1 2 401.463 2.264 50 0 HEAALO COc1ccc([C@H](NC(=O)C(=O)N2CCOc3ccccc32)c2[nH+]ccn2C)cc1 ZINC000069418694 571227762 /nfs/dbraw/zinc/22/77/62/571227762.db2.gz BCYNLYUYVNDFAS-IBGZPJMESA-N 1 2 406.442 2.060 50 0 HEAALO O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000069774910 571244303 /nfs/dbraw/zinc/24/43/03/571244303.db2.gz CAEZVFAFOOSXHN-HXUWFJFHSA-N 1 2 416.570 2.418 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000009956597 571291656 /nfs/dbraw/zinc/29/16/56/571291656.db2.gz UKGWBQQZSSYQFR-UHFFFAOYSA-N 1 2 424.526 2.450 50 0 HEAALO COCc1[nH+]cc(C)n1C[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000581807536 1078783908 /nfs/dbraw/zinc/78/39/08/1078783908.db2.gz JXGOXGZRAOOKKC-AWEZNQCLSA-N 1 2 421.548 2.444 50 0 HEAALO O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000003006010 132261487 /nfs/dbraw/zinc/26/14/87/132261487.db2.gz WUTOMWFRZWFYIV-UHFFFAOYSA-N 1 2 409.877 2.308 50 0 HEAALO COc1ccc(-c2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000009320757 132338691 /nfs/dbraw/zinc/33/86/91/132338691.db2.gz KMOQGBDEEJLLFL-UHFFFAOYSA-N 1 2 420.469 2.496 50 0 HEAALO COc1cc2oc(=O)c(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(C)c2cc1OC ZINC000012321182 132358520 /nfs/dbraw/zinc/35/85/20/132358520.db2.gz CDWCJTHSBQWFHD-UHFFFAOYSA-N 1 2 423.469 2.405 50 0 HEAALO CC(=O)N[C@@H](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccs1 ZINC000032878709 519683069 /nfs/dbraw/zinc/68/30/69/519683069.db2.gz MOCKNHGYEOCNBV-KRWDZBQOSA-N 1 2 415.515 2.389 50 0 HEAALO COC(=O)c1ccc(C)c(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1 ZINC000022805797 521985025 /nfs/dbraw/zinc/98/50/25/521985025.db2.gz MSWIBZQEGPOFPH-UHFFFAOYSA-N 1 2 423.513 2.473 50 0 HEAALO CN(C)c1[nH+]cccc1CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 ZINC000032688858 522368686 /nfs/dbraw/zinc/36/86/86/522368686.db2.gz WIVOFCUSBLDICA-UHFFFAOYSA-N 1 2 412.515 2.286 50 0 HEAALO CCn1c(SCC(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)nnc1-c1ccccc1 ZINC000032731485 523220855 /nfs/dbraw/zinc/22/08/55/523220855.db2.gz QLMCGSALVRMDIB-SFHVURJKSA-N 1 2 415.563 2.380 50 0 HEAALO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000032432512 523883327 /nfs/dbraw/zinc/88/33/27/523883327.db2.gz AEFNXVCSJVELRL-QGZVFWFLSA-N 1 2 406.486 2.066 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCN(c4ncccn4)C3)CC2)cc1F ZINC000032234296 524030899 /nfs/dbraw/zinc/03/08/99/524030899.db2.gz NNSXCLYQHRKIOS-SFHVURJKSA-N 1 2 413.497 2.185 50 0 HEAALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)NCCc1c[nH]c2ccccc12 ZINC000044893349 526379511 /nfs/dbraw/zinc/37/95/11/526379511.db2.gz GWHPSYOJSBWRAE-UHFFFAOYSA-N 1 2 405.502 2.351 50 0 HEAALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1nnc(C2CC2)s1 ZINC000040287036 526414418 /nfs/dbraw/zinc/41/44/18/526414418.db2.gz HPLHXMWRRCDSBQ-UHFFFAOYSA-N 1 2 400.508 2.268 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N1CCC(c2ccccc2)=N1 ZINC000022806438 526773954 /nfs/dbraw/zinc/77/39/54/526773954.db2.gz KTNPJUBNBMZGCW-UHFFFAOYSA-N 1 2 404.514 2.376 50 0 HEAALO COc1ccc(N2C[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1Cl ZINC000020733298 536710843 /nfs/dbraw/zinc/71/08/43/536710843.db2.gz ODIKZXVZJCYWSD-OAHLLOKOSA-N 1 2 414.893 2.445 50 0 HEAALO Cc1ccc(Cn2c(C[N@H+](C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000002378167 557342102 /nfs/dbraw/zinc/34/21/02/557342102.db2.gz XKDDPOBSDPICRS-UHFFFAOYSA-N 1 2 417.513 2.422 50 0 HEAALO Cc1ccc(Cn2c(C[N@@H+](C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000002378167 557342109 /nfs/dbraw/zinc/34/21/09/557342109.db2.gz XKDDPOBSDPICRS-UHFFFAOYSA-N 1 2 417.513 2.422 50 0 HEAALO O=C(CC[C@@]1(Cc2cccc3ccccc32)CCC(=O)N1)NCC[NH+]1CCOCC1 ZINC000019740180 558261122 /nfs/dbraw/zinc/26/11/22/558261122.db2.gz GVLIJBOYNBMUNR-DEOSSOPVSA-N 1 2 409.530 2.260 50 0 HEAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000019782410 558281647 /nfs/dbraw/zinc/28/16/47/558281647.db2.gz VJRWRRDFHAXXMX-FQEVSTJZSA-N 1 2 407.470 2.317 50 0 HEAALO Cn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1ccncc1 ZINC000019899301 558304825 /nfs/dbraw/zinc/30/48/25/558304825.db2.gz WUOCYIUBEGRVAN-UHFFFAOYSA-N 1 2 408.531 2.314 50 0 HEAALO CCc1ccc(NC(=O)C(=O)NCCN2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000020119795 558336977 /nfs/dbraw/zinc/33/69/77/558336977.db2.gz LGRWLGFJICURTK-UHFFFAOYSA-N 1 2 412.509 2.261 50 0 HEAALO CCn1cc(C[NH+]2CCN(C(=S)Nc3ccc4c(c3)OCCO4)CC2)c(C)n1 ZINC000020215341 558348152 /nfs/dbraw/zinc/34/81/52/558348152.db2.gz JWSKBKOSGQGPAE-UHFFFAOYSA-N 1 2 401.536 2.497 50 0 HEAALO CCc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000020414331 558361137 /nfs/dbraw/zinc/36/11/37/558361137.db2.gz UUBFXMNQKJKJDE-XMMPIXPASA-N 1 2 407.514 2.261 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc3ccccc3c2)n1 ZINC000012299909 558369848 /nfs/dbraw/zinc/36/98/48/558369848.db2.gz DDYJNKIHKHMMQG-HXUWFJFHSA-N 1 2 405.502 2.220 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc3ccccc3c2)n1 ZINC000012299909 558369850 /nfs/dbraw/zinc/36/98/50/558369850.db2.gz DDYJNKIHKHMMQG-HXUWFJFHSA-N 1 2 405.502 2.220 50 0 HEAALO Cc1cc(=O)oc2cc(OCC(=O)N3CC[NH+](CCc4ccccn4)CC3)ccc12 ZINC000020622244 558394069 /nfs/dbraw/zinc/39/40/69/558394069.db2.gz AWBHQLDMULMAEI-UHFFFAOYSA-N 1 2 407.470 2.262 50 0 biogenic HEAALO CCc1ccccc1NC(=O)CN1CC[NH+]([C@@H](C)C(=O)N2CCC(C)CC2)CC1 ZINC000020812671 558416504 /nfs/dbraw/zinc/41/65/04/558416504.db2.gz HHSRSROINMHPBW-IBGZPJMESA-N 1 2 400.567 2.452 50 0 HEAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 ZINC000012627594 558440268 /nfs/dbraw/zinc/44/02/68/558440268.db2.gz NKHGXEJWSFQZEL-IBGZPJMESA-N 1 2 406.417 2.451 50 0 HEAALO O=C(CSc1nnc(CC[NH+]2CCOCC2)o1)Nc1ccc(F)c(Cl)c1 ZINC000022714110 558506335 /nfs/dbraw/zinc/50/63/35/558506335.db2.gz VPBXGNFUWZTGJQ-UHFFFAOYSA-N 1 2 400.863 2.468 50 0 HEAALO C[C@H](C(=O)NCc1ccc(F)cc1)[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000022913096 558519946 /nfs/dbraw/zinc/51/99/46/558519946.db2.gz SNYMRJUDYVVLLP-MRXNPFEDSA-N 1 2 416.472 2.226 50 0 HEAALO Cc1cc(C)cc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 ZINC000022929908 558524027 /nfs/dbraw/zinc/52/40/27/558524027.db2.gz BDJBUGVYDYXJNG-PMACEKPBSA-N 1 2 400.567 2.364 50 0 HEAALO COCCCn1c(C[N@H+](C)CCc2cn[nH]c2)cnc1S(=O)(=O)C1CCCC1 ZINC000023128934 558536564 /nfs/dbraw/zinc/53/65/64/558536564.db2.gz RUCKTKURSSHRIR-UHFFFAOYSA-N 1 2 409.556 2.034 50 0 HEAALO COCCCn1c(C[N@@H+](C)CCc2cn[nH]c2)cnc1S(=O)(=O)C1CCCC1 ZINC000023128934 558536568 /nfs/dbraw/zinc/53/65/68/558536568.db2.gz RUCKTKURSSHRIR-UHFFFAOYSA-N 1 2 409.556 2.034 50 0 HEAALO O=C(CN1CC[NH+](CC(=O)NC2CC2)CC1)Nc1c(Cl)cccc1C(F)(F)F ZINC000023253775 558546162 /nfs/dbraw/zinc/54/61/62/558546162.db2.gz TXPKUHCGRGOAAF-UHFFFAOYSA-N 1 2 418.847 2.194 50 0 HEAALO O=C(CSc1nnnn1C1CCCC1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023731311 558571369 /nfs/dbraw/zinc/57/13/69/558571369.db2.gz COOCFNKIYBIIFI-UHFFFAOYSA-N 1 2 416.551 2.104 50 0 HEAALO O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023735941 558572125 /nfs/dbraw/zinc/57/21/25/558572125.db2.gz PQWYQERKEVAPDG-UHFFFAOYSA-N 1 2 419.572 2.491 50 0 HEAALO O=C(CSc1nnnn1C1CCCC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023761126 558574417 /nfs/dbraw/zinc/57/44/17/558574417.db2.gz YQKOUSSXRAEYFH-UHFFFAOYSA-N 1 2 402.524 2.351 50 0 HEAALO Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023763313 558575262 /nfs/dbraw/zinc/57/52/62/558575262.db2.gz SEZNZBHLOPORLI-UHFFFAOYSA-N 1 2 417.531 2.134 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccccc3C)CC2)cc1OC ZINC000024115510 558589883 /nfs/dbraw/zinc/58/98/83/558589883.db2.gz GVRKMSXEXJJLNN-UHFFFAOYSA-N 1 2 420.531 2.398 50 0 HEAALO Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000014242243 558644662 /nfs/dbraw/zinc/64/46/62/558644662.db2.gz MCEMAWAGZIJWCD-PZJWPPBQSA-N 1 2 404.551 2.355 50 0 HEAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)N2Cc3nc4ccccc4c(=O)n3CC2=O)cc1 ZINC000025686218 558647912 /nfs/dbraw/zinc/64/79/12/558647912.db2.gz YUSLSDSNWQMFPU-OAQYLSRUSA-N 1 2 418.497 2.121 50 0 HEAALO COc1ccccc1C[N@@H+]1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]2C1 ZINC000014533550 558657175 /nfs/dbraw/zinc/65/71/75/558657175.db2.gz XBENYGFXUOXHEZ-RBUKOAKNSA-N 1 2 413.905 2.103 50 0 HEAALO COc1ccccc1C[N@H+]1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]2C1 ZINC000014533550 558657177 /nfs/dbraw/zinc/65/71/77/558657177.db2.gz XBENYGFXUOXHEZ-RBUKOAKNSA-N 1 2 413.905 2.103 50 0 HEAALO Cc1[nH]c(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)c[nH+]1 ZINC000014535299 558658069 /nfs/dbraw/zinc/65/80/69/558658069.db2.gz KHEKNUPCVUPXQK-JOCHJYFZSA-N 1 2 412.534 2.374 50 0 HEAALO Cc1[nH]cc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)[nH+]1 ZINC000014535299 558658072 /nfs/dbraw/zinc/65/80/72/558658072.db2.gz KHEKNUPCVUPXQK-JOCHJYFZSA-N 1 2 412.534 2.374 50 0 HEAALO COc1ccccc1C[N@@H+]1CCc2c(c(C(=O)NCc3ccccc3)nn2CCO)C1 ZINC000014539876 558659484 /nfs/dbraw/zinc/65/94/84/558659484.db2.gz IFSJWCNFGYKLJV-UHFFFAOYSA-N 1 2 420.513 2.372 50 0 HEAALO COc1ccccc1C[N@H+]1CCc2c(c(C(=O)NCc3ccccc3)nn2CCO)C1 ZINC000014539876 558659486 /nfs/dbraw/zinc/65/94/86/558659486.db2.gz IFSJWCNFGYKLJV-UHFFFAOYSA-N 1 2 420.513 2.372 50 0 HEAALO Cn1cc(C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)cn1 ZINC000014540710 558659888 /nfs/dbraw/zinc/65/98/88/558659888.db2.gz RMXDIODKDIPZGR-JOCHJYFZSA-N 1 2 412.534 2.076 50 0 HEAALO Cn1cc(C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)cn1 ZINC000014540710 558659890 /nfs/dbraw/zinc/65/98/90/558659890.db2.gz RMXDIODKDIPZGR-JOCHJYFZSA-N 1 2 412.534 2.076 50 0 HEAALO C[C@H]1CN(C(=O)C[N@H+](Cc2ccco2)Cc2ccc(C(=O)NC3CC3)cc2)CCO1 ZINC000026927081 558667298 /nfs/dbraw/zinc/66/72/98/558667298.db2.gz SQJDELKPNWJMJG-KRWDZBQOSA-N 1 2 411.502 2.421 50 0 HEAALO C[C@H]1CN(C(=O)C[N@@H+](Cc2ccco2)Cc2ccc(C(=O)NC3CC3)cc2)CCO1 ZINC000026927081 558667300 /nfs/dbraw/zinc/66/73/00/558667300.db2.gz SQJDELKPNWJMJG-KRWDZBQOSA-N 1 2 411.502 2.421 50 0 HEAALO O=C(NCc1ccccc1)c1nn(CCO)c2c1C[N@@H+](Cc1cccc(O)c1)CC2 ZINC000014745719 558668963 /nfs/dbraw/zinc/66/89/63/558668963.db2.gz BQBVDPUGADSULK-UHFFFAOYSA-N 1 2 406.486 2.069 50 0 HEAALO O=C(NCc1ccccc1)c1nn(CCO)c2c1C[N@H+](Cc1cccc(O)c1)CC2 ZINC000014745719 558668964 /nfs/dbraw/zinc/66/89/64/558668964.db2.gz BQBVDPUGADSULK-UHFFFAOYSA-N 1 2 406.486 2.069 50 0 HEAALO C[C@H](c1nc(N)nc(N(C)C)n1)[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000027372327 558672524 /nfs/dbraw/zinc/67/25/24/558672524.db2.gz BUIAKVBHLOEBSI-GFCCVEGCSA-N 1 2 410.448 2.207 50 0 HEAALO C[C@H](c1nc(N)nc(N(C)C)n1)[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000027372327 558672526 /nfs/dbraw/zinc/67/25/26/558672526.db2.gz BUIAKVBHLOEBSI-GFCCVEGCSA-N 1 2 410.448 2.207 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CC(=O)NCc2cccc(OC(F)(F)F)c2)CC1 ZINC000015067820 558710653 /nfs/dbraw/zinc/71/06/53/558710653.db2.gz PFRBLXVLMJBWKV-UHFFFAOYSA-N 1 2 412.416 2.120 50 0 HEAALO Cc1nn(C)cc1CN(C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1 ZINC000015069389 558711719 /nfs/dbraw/zinc/71/17/19/558711719.db2.gz WYNDEQBFLRVQIR-JOCHJYFZSA-N 1 2 419.529 2.231 50 0 HEAALO Cc1nn(C)cc1CN(C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1 ZINC000015069389 558711721 /nfs/dbraw/zinc/71/17/21/558711721.db2.gz WYNDEQBFLRVQIR-JOCHJYFZSA-N 1 2 419.529 2.231 50 0 HEAALO O=C(CNC(=O)c1ccco1)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000029284769 558712746 /nfs/dbraw/zinc/71/27/46/558712746.db2.gz VPNWVPRIFVOCTI-UHFFFAOYSA-N 1 2 411.380 2.252 50 0 HEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)c1 ZINC000030108339 558726951 /nfs/dbraw/zinc/72/69/51/558726951.db2.gz WWUCPUWUOVKWMV-UHFFFAOYSA-N 1 2 411.502 2.168 50 0 HEAALO COc1ccc([C@H](NC(=O)CN2C(=O)COc3ccccc32)c2[nH+]ccn2C)cc1 ZINC000016474967 558793367 /nfs/dbraw/zinc/79/33/67/558793367.db2.gz YGOOTRNSTDUEDM-NRFANRHFSA-N 1 2 406.442 2.060 50 0 HEAALO COC(=O)[C@H](C)NC(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106607 558874204 /nfs/dbraw/zinc/87/42/04/558874204.db2.gz FGKUYMPZCOQUAU-KRWDZBQOSA-N 1 2 421.501 2.478 50 0 HEAALO CN(Cc1ccccc1)C(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000071385351 558897397 /nfs/dbraw/zinc/89/73/97/558897397.db2.gz NBKVARNDPVPYGV-UHFFFAOYSA-N 1 2 401.532 2.036 50 0 HEAALO O=C(NCc1ccc2sccc2c1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000019535119 558913541 /nfs/dbraw/zinc/91/35/41/558913541.db2.gz RGJMWKGKYIYGQC-GOSISDBHSA-N 1 2 401.532 2.088 50 0 HEAALO Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)NCCc4[nH+]ccn4C)CC3)n2)cc1 ZINC000058434584 558926885 /nfs/dbraw/zinc/92/68/85/558926885.db2.gz RTBBDYGNSKDVII-QGZVFWFLSA-N 1 2 423.521 2.409 50 0 HEAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000060093235 558941067 /nfs/dbraw/zinc/94/10/67/558941067.db2.gz CXJIUCBCQVVDDR-CYBMUJFWSA-N 1 2 402.322 2.431 50 0 HEAALO CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000060093235 558941069 /nfs/dbraw/zinc/94/10/69/558941069.db2.gz CXJIUCBCQVVDDR-CYBMUJFWSA-N 1 2 402.322 2.431 50 0 HEAALO O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000061719705 558946488 /nfs/dbraw/zinc/94/64/88/558946488.db2.gz INLBBZVVPANUDU-UHFFFAOYSA-N 1 2 409.877 2.308 50 0 HEAALO O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000072437247 558980568 /nfs/dbraw/zinc/98/05/68/558980568.db2.gz FZCHWUSDZBKPAE-UHFFFAOYSA-N 1 2 423.489 2.256 50 0 HEAALO O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000072437247 558980569 /nfs/dbraw/zinc/98/05/69/558980569.db2.gz FZCHWUSDZBKPAE-UHFFFAOYSA-N 1 2 423.489 2.256 50 0 HEAALO O=C(c1cccc(Br)c1)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067612927 558988923 /nfs/dbraw/zinc/98/89/23/558988923.db2.gz RUNCTOVJEUPDTE-UHFFFAOYSA-N 1 2 413.279 2.387 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CC(=O)N2CCC[C@H](OCc3ccccc3)C2)CC1 ZINC000067850801 558993905 /nfs/dbraw/zinc/99/39/05/558993905.db2.gz LSQQOINLHNHRNW-FQEVSTJZSA-N 1 2 412.538 2.113 50 0 HEAALO CCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000033297918 559047701 /nfs/dbraw/zinc/04/77/01/559047701.db2.gz CDUJBENOMNTMBO-YFHOEESVSA-N 1 2 418.519 2.438 50 0 HEAALO NS(=O)(=O)c1ccc(N2CC[NH+](Cc3csc(Br)c3)CC2)cc1 ZINC000097357026 559052319 /nfs/dbraw/zinc/05/23/19/559052319.db2.gz XIAULKNCDXMWLW-UHFFFAOYSA-N 1 2 416.366 2.480 50 0 HEAALO O=C1CCC2(CC[NH+](Cc3nc(C(F)(F)F)no3)CC2)CN1C[C@H]1CCCO1 ZINC000095371426 559080158 /nfs/dbraw/zinc/08/01/58/559080158.db2.gz CMZUQUGSFYQSHE-CYBMUJFWSA-N 1 2 402.417 2.472 50 0 HEAALO O=C1NCCN1c1ccc(C[N@@H+]2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 ZINC000095503032 559082565 /nfs/dbraw/zinc/08/25/65/559082565.db2.gz WFDYFDGJLRVHJX-IBGZPJMESA-N 1 2 400.548 2.347 50 0 HEAALO O=C1NCCN1c1ccc(C[N@H+]2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 ZINC000095503032 559082567 /nfs/dbraw/zinc/08/25/67/559082567.db2.gz WFDYFDGJLRVHJX-IBGZPJMESA-N 1 2 400.548 2.347 50 0 HEAALO Cc1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1C ZINC000023735156 559179539 /nfs/dbraw/zinc/17/95/39/559179539.db2.gz CPOCGYCJSHJWDU-UHFFFAOYSA-N 1 2 421.588 2.378 50 0 HEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1 ZINC000408521122 559215160 /nfs/dbraw/zinc/21/51/60/559215160.db2.gz JCOASEWQPRHUIQ-LJQANCHMSA-N 1 2 417.531 2.016 50 0 HEAALO CC1=[NH+]N(Cc2c(F)cccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C ZINC000005148022 559252903 /nfs/dbraw/zinc/25/29/03/559252903.db2.gz HGERBLOSATVRPA-SNVBAGLBSA-N 1 2 404.833 2.183 50 0 HEAALO O=C(NCc1nc2ccccc2[nH]1)[C@@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1 ZINC000062022870 560567540 /nfs/dbraw/zinc/56/75/40/560567540.db2.gz JQLRKQSGNNRZSM-OAHLLOKOSA-N 1 2 402.462 2.071 50 0 HEAALO O=c1occ(C[NH+]2CCSCC2)c([O-])c1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000101374345 560793495 /nfs/dbraw/zinc/79/34/95/560793495.db2.gz XFYDTKMUNMUYDH-UHFFFAOYSA-N 1 2 415.559 2.212 50 0 HEAALO CN1OC[C@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1ccccc1F ZINC000105024852 560860262 /nfs/dbraw/zinc/86/02/62/560860262.db2.gz GPLJCJGEHOWURL-LEWJYISDSA-N 1 2 419.522 2.260 50 0 HEAALO COc1cccc2cc(-c3nnc(SCC(=O)N4CC[NH+](C)CC4)n3C)oc21 ZINC000019852387 560876301 /nfs/dbraw/zinc/87/63/01/560876301.db2.gz PNOSEYNEMDRHIN-UHFFFAOYSA-N 1 2 401.492 2.103 50 0 HEAALO O=C(NC1CCCCC1)c1nnsc1NC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000025184150 560891341 /nfs/dbraw/zinc/89/13/41/560891341.db2.gz QQNDAMMYNKIFSG-UHFFFAOYSA-N 1 2 415.523 2.350 50 0 HEAALO COc1ccc(C[NH+]2CCN(Cn3ncc4ccccc4c3=O)CC2)c(OC)c1OC ZINC000604419645 568493224 /nfs/dbraw/zinc/49/32/24/568493224.db2.gz MVGDNJWRVSJIQX-UHFFFAOYSA-N 1 2 424.501 2.198 50 0 HEAALO CC[C@@H](C)NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107509 568588286 /nfs/dbraw/zinc/58/82/86/568588286.db2.gz TUCJDFCHUWNTDV-MRXNPFEDSA-N 1 2 412.625 2.062 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cccn(Cc2c(Cl)cccc2Cl)c1=O ZINC000020387160 568603558 /nfs/dbraw/zinc/60/35/58/568603558.db2.gz GLWCCNSDWMCJFL-UHFFFAOYSA-N 1 2 410.301 2.265 50 0 HEAALO O=C(N[C@H](c1ncon1)c1ccc(F)c(F)c1)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000095452230 568615134 /nfs/dbraw/zinc/61/51/34/568615134.db2.gz HKJAPJKNXVFFGQ-OALUTQOASA-N 1 2 414.412 2.454 50 0 HEAALO O=C(N[C@H](c1ncon1)c1ccc(F)c(F)c1)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000095452230 568615135 /nfs/dbraw/zinc/61/51/35/568615135.db2.gz HKJAPJKNXVFFGQ-OALUTQOASA-N 1 2 414.412 2.454 50 0 HEAALO C[C@H](Cn1cc[nH+]c1)NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 ZINC000040092462 568616105 /nfs/dbraw/zinc/61/61/05/568616105.db2.gz NQMHAIWZWGQDEI-CQSZACIVSA-N 1 2 404.517 2.242 50 0 HEAALO Cc1[nH+]c2n(c1CN1CCN(S(=O)(=O)c3cc(C)ccc3F)CC1)CCCC2 ZINC000095465278 568623019 /nfs/dbraw/zinc/62/30/19/568623019.db2.gz CAAZJSMWCQQQPM-UHFFFAOYSA-N 1 2 406.527 2.482 50 0 HEAALO COc1ccc(-n2cc(C(=O)NCC[NH+]3CCOCC3)c3ccccc3c2=O)cc1 ZINC000020904470 568650611 /nfs/dbraw/zinc/65/06/11/568650611.db2.gz ZTMCIFLFNZNQHW-UHFFFAOYSA-N 1 2 407.470 2.061 50 0 HEAALO CC(C)[C@@H](O)C1(CNC(=O)CS(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)CC1 ZINC000095987122 568676741 /nfs/dbraw/zinc/67/67/41/568676741.db2.gz UALJPCFSNWYJEB-HXUWFJFHSA-N 1 2 423.579 2.332 50 0 HEAALO CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1 ZINC000005824525 568824206 /nfs/dbraw/zinc/82/42/06/568824206.db2.gz JTZNQYZKOPWNPB-UHFFFAOYSA-N 1 2 409.534 2.298 50 0 HEAALO Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCOCC3)c2)c1 ZINC000012544918 568850067 /nfs/dbraw/zinc/85/00/67/568850067.db2.gz ZRJPDSNWOOMVTQ-UHFFFAOYSA-N 1 2 417.531 2.248 50 0 HEAALO CCc1nnc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)o1 ZINC000299769641 568874087 /nfs/dbraw/zinc/87/40/87/568874087.db2.gz QYNCAQWPZLKPKY-GOSISDBHSA-N 1 2 418.469 2.042 50 0 HEAALO Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c1C ZINC000012753064 568941799 /nfs/dbraw/zinc/94/17/99/568941799.db2.gz CJXOFXCSSHYWFQ-UHFFFAOYSA-N 1 2 417.531 2.257 50 0 HEAALO CC1=[NH+]N(Cc2c(Cl)cccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000004316627 568962343 /nfs/dbraw/zinc/96/23/43/568962343.db2.gz LCFSUZJRNBFCLB-UHFFFAOYSA-N 1 2 407.261 2.137 50 0 HEAALO COCCNc1[nH+]c2cc(C(=O)N[C@@H]3COc4c(cccc4OC)C3)ccc2n1C ZINC000670463620 568962432 /nfs/dbraw/zinc/96/24/32/568962432.db2.gz OXUOHYBFPIUHQB-INIZCTEOSA-N 1 2 410.474 2.374 50 0 HEAALO O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000020725163 569008135 /nfs/dbraw/zinc/00/81/35/569008135.db2.gz LQPYPHFWJOTFPT-UHFFFAOYSA-N 1 2 417.893 2.420 50 0 HEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000022058096 569031673 /nfs/dbraw/zinc/03/16/73/569031673.db2.gz FDTBGWCEKRVLGI-QFBILLFUSA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000022058096 569031674 /nfs/dbraw/zinc/03/16/74/569031674.db2.gz FDTBGWCEKRVLGI-QFBILLFUSA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022058096 569031675 /nfs/dbraw/zinc/03/16/75/569031675.db2.gz FDTBGWCEKRVLGI-QFBILLFUSA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022058096 569031676 /nfs/dbraw/zinc/03/16/76/569031676.db2.gz FDTBGWCEKRVLGI-QFBILLFUSA-N 1 2 415.490 2.133 50 0 HEAALO CCOCCCNC(=O)NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000006580898 569067513 /nfs/dbraw/zinc/06/75/13/569067513.db2.gz IJRSWYISNLJVFB-UHFFFAOYSA-N 1 2 414.491 2.160 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N(C)CCC(=O)NC)csc3C2)nc1 ZINC000426387667 569072661 /nfs/dbraw/zinc/07/26/61/569072661.db2.gz LPWGOUQUDUVBJO-UHFFFAOYSA-N 1 2 400.548 2.472 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N(C)CCC(=O)NC)csc3C2)nc1 ZINC000426387667 569072662 /nfs/dbraw/zinc/07/26/62/569072662.db2.gz LPWGOUQUDUVBJO-UHFFFAOYSA-N 1 2 400.548 2.472 50 0 HEAALO CC(=O)NCc1cc2n(n1)CC[N@H+](Cc1c(-c3ccccc3)nc3ncccn31)C2 ZINC000426707313 569074049 /nfs/dbraw/zinc/07/40/49/569074049.db2.gz ZHXKCKQLQHFFAL-UHFFFAOYSA-N 1 2 401.474 2.245 50 0 HEAALO CC(=O)NCc1cc2n(n1)CC[N@@H+](Cc1c(-c3ccccc3)nc3ncccn31)C2 ZINC000426707313 569074050 /nfs/dbraw/zinc/07/40/50/569074050.db2.gz ZHXKCKQLQHFFAL-UHFFFAOYSA-N 1 2 401.474 2.245 50 0 HEAALO O=C(c1ccco1)N1CC[NH+]([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000036123747 569095443 /nfs/dbraw/zinc/09/54/43/569095443.db2.gz APUYMYAXFGBMOB-RTBURBONSA-N 1 2 417.531 2.327 50 0 HEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)CC1 ZINC000036184040 569106671 /nfs/dbraw/zinc/10/66/71/569106671.db2.gz FIWPFAICQHPQBE-UHFFFAOYSA-N 1 2 421.494 2.413 50 0 HEAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COC(C)C ZINC000036204943 569109622 /nfs/dbraw/zinc/10/96/22/569109622.db2.gz UCLZGONQXHNQQO-GJZGRUSLSA-N 1 2 423.579 2.344 50 0 HEAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COC(C)C ZINC000036204943 569109623 /nfs/dbraw/zinc/10/96/23/569109623.db2.gz UCLZGONQXHNQQO-GJZGRUSLSA-N 1 2 423.579 2.344 50 0 HEAALO O=C(NC[C@H]1CCCO1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036253928 569120127 /nfs/dbraw/zinc/12/01/27/569120127.db2.gz FCIQOWIJWPAYRR-RTWAWAEBSA-N 1 2 417.525 2.438 50 0 HEAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@@H](O)COC(C)C ZINC000169679041 569126555 /nfs/dbraw/zinc/12/65/55/569126555.db2.gz UCLZGONQXHNQQO-HUUCEWRRSA-N 1 2 423.579 2.344 50 0 HEAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@@H](O)COC(C)C ZINC000169679041 569126556 /nfs/dbraw/zinc/12/65/56/569126556.db2.gz UCLZGONQXHNQQO-HUUCEWRRSA-N 1 2 423.579 2.344 50 0 HEAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)C1=C(c2ccccc2)S(=O)(=O)CCO1 ZINC000036359139 569150549 /nfs/dbraw/zinc/15/05/49/569150549.db2.gz MZYUHBDRXCSMFT-KRWDZBQOSA-N 1 2 416.499 2.347 50 0 HEAALO COCCNC(=O)NC(=O)C[NH+]1CCC(C(=O)c2ccc(CC(C)C)cc2)CC1 ZINC000036396168 569169025 /nfs/dbraw/zinc/16/90/25/569169025.db2.gz VMBASJYHMWIPSU-UHFFFAOYSA-N 1 2 403.523 2.252 50 0 HEAALO Cn1cc(CC[NH+]2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)c2cccnc21 ZINC000065164782 569189381 /nfs/dbraw/zinc/18/93/81/569189381.db2.gz KEQYOSUWRHNNGR-UHFFFAOYSA-N 1 2 416.522 2.403 50 0 HEAALO C[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212844 569197419 /nfs/dbraw/zinc/19/74/19/569197419.db2.gz WARFXHNNMSJEDQ-AWEZNQCLSA-N 1 2 422.407 2.447 50 0 HEAALO O=C(NCc1ccc(F)cc1F)C1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000065237218 569202756 /nfs/dbraw/zinc/20/27/56/569202756.db2.gz HSXBZAGZPRJKGC-UHFFFAOYSA-N 1 2 417.460 2.124 50 0 HEAALO O=C(NCc1ccc(F)cc1F)C1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000065237218 569202757 /nfs/dbraw/zinc/20/27/57/569202757.db2.gz HSXBZAGZPRJKGC-UHFFFAOYSA-N 1 2 417.460 2.124 50 0 HEAALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)Cc1ccc(OC)cc1)C2 ZINC000065265733 569212916 /nfs/dbraw/zinc/21/29/16/569212916.db2.gz XDYSQHINPNXWMS-XMMPIXPASA-N 1 2 422.529 2.278 50 0 HEAALO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)c1ccc3c(c1)OCO3)C2 ZINC000065265774 569212977 /nfs/dbraw/zinc/21/29/77/569212977.db2.gz DDBOBGWENYOBIK-QHCPKHFHSA-N 1 2 422.485 2.069 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)NCCC[N@@H+]2CCO[C@@H](c3ccccc3)C2)cc1 ZINC000036700203 569222618 /nfs/dbraw/zinc/22/26/18/569222618.db2.gz OKQKSDBSQOCSBP-OAQYLSRUSA-N 1 2 417.531 2.387 50 0 HEAALO CC(=O)Nc1ccc(S(=O)(=O)NCCC[N@H+]2CCO[C@@H](c3ccccc3)C2)cc1 ZINC000036700203 569222619 /nfs/dbraw/zinc/22/26/19/569222619.db2.gz OKQKSDBSQOCSBP-OAQYLSRUSA-N 1 2 417.531 2.387 50 0 HEAALO CSCC[C@@H](NC(C)=O)C(=O)NC1CCN(c2nc(C)[nH+]c3c2CCCC3)CC1 ZINC000238949933 569228769 /nfs/dbraw/zinc/22/87/69/569228769.db2.gz WUJFQXGPIQTVJV-LJQANCHMSA-N 1 2 419.595 2.007 50 0 HEAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c1 ZINC000014252051 569259119 /nfs/dbraw/zinc/25/91/19/569259119.db2.gz CUFAFXYDWGLBKP-JOCHJYFZSA-N 1 2 424.501 2.234 50 0 HEAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c1 ZINC000014252051 569259120 /nfs/dbraw/zinc/25/91/20/569259120.db2.gz CUFAFXYDWGLBKP-JOCHJYFZSA-N 1 2 424.501 2.234 50 0 HEAALO C[C@H](c1ccccc1Cl)[NH+]1CCN(C(=O)CCC[C@]2(C)NC(=O)NC2=O)CC1 ZINC000089905800 569268282 /nfs/dbraw/zinc/26/82/82/569268282.db2.gz POMLLBLHRGUPEP-VLIAUNLRSA-N 1 2 406.914 2.314 50 0 HEAALO O=c1[nH]c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccc(F)cc1 ZINC000002130077 569286455 /nfs/dbraw/zinc/28/64/55/569286455.db2.gz SQJFGFRYTXTCLK-FQEVSTJZSA-N 1 2 420.444 2.340 50 0 biogenic HEAALO O=C(NCc1cn2ccccc2[nH+]1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000007944870 569402828 /nfs/dbraw/zinc/40/28/28/569402828.db2.gz NBQCNLVZNMQDFH-UHFFFAOYSA-N 1 2 410.455 2.336 50 0 HEAALO COc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC[S@](C)=O)CC2)cc1 ZINC000078969599 569422361 /nfs/dbraw/zinc/42/23/61/569422361.db2.gz VXMPWHKUMHIOSR-KCWXNJEJSA-N 1 2 415.559 2.371 50 0 HEAALO COCCn1cc(C(=O)N2CC[NH+](CCc3ccccn3)CC2)c2ccccc2c1=O ZINC000079492074 569432528 /nfs/dbraw/zinc/43/25/28/569432528.db2.gz NLDVICQYKGXNEZ-UHFFFAOYSA-N 1 2 420.513 2.043 50 0 HEAALO CCN1[NH+]=C(C)[C@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccccc1Cl)c3=O ZINC000008706165 571103561 /nfs/dbraw/zinc/10/35/61/571103561.db2.gz WXGSLBMBBYFWHI-LBPRGKRZSA-N 1 2 400.870 2.375 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](C)Cc3ccccc3F)CC2)cc1 ZINC000008707461 571104185 /nfs/dbraw/zinc/10/41/85/571104185.db2.gz HKEAHUTZVVTGAA-UHFFFAOYSA-N 1 2 419.522 2.099 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)Cc3ccccc3F)CC2)cc1 ZINC000008707461 571104188 /nfs/dbraw/zinc/10/41/88/571104188.db2.gz HKEAHUTZVVTGAA-UHFFFAOYSA-N 1 2 419.522 2.099 50 0 HEAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1Cn1cc[nH+]c1 ZINC000040023588 571139692 /nfs/dbraw/zinc/13/96/92/571139692.db2.gz RMSUPZCADIPMRW-UHFFFAOYSA-N 1 2 409.490 2.192 50 0 HEAALO Cc1cc(NC(=O)CSCC(=O)NCc2ccc(N3CCCCC3)[nH+]c2)no1 ZINC000040118873 571174979 /nfs/dbraw/zinc/17/49/79/571174979.db2.gz VAFIQINICPMBIG-UHFFFAOYSA-N 1 2 403.508 2.356 50 0 HEAALO COc1cccc(CNC(=O)C[N@@H+]2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)c1 ZINC000040120332 571176365 /nfs/dbraw/zinc/17/63/65/571176365.db2.gz PGLQTUVIZSVYHN-QFIPXVFZSA-N 1 2 407.514 2.361 50 0 HEAALO COc1cccc(CNC(=O)C[N@H+]2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)c1 ZINC000040120332 571176366 /nfs/dbraw/zinc/17/63/66/571176366.db2.gz PGLQTUVIZSVYHN-QFIPXVFZSA-N 1 2 407.514 2.361 50 0 HEAALO O=C(C[N@@H+]1CCC[C@H](C(=O)Nc2nncs2)C1)Nc1ccnn1C1CCCC1 ZINC000040151470 571199376 /nfs/dbraw/zinc/19/93/76/571199376.db2.gz KBIHHUQOQDCGPK-ZDUSSCGKSA-N 1 2 403.512 2.139 50 0 HEAALO O=C(C[N@H+]1CCC[C@H](C(=O)Nc2nncs2)C1)Nc1ccnn1C1CCCC1 ZINC000040151470 571199378 /nfs/dbraw/zinc/19/93/78/571199378.db2.gz KBIHHUQOQDCGPK-ZDUSSCGKSA-N 1 2 403.512 2.139 50 0 HEAALO COc1ccc(OC[C@H](O)C[N@H+](Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229365 571218088 /nfs/dbraw/zinc/21/80/88/571218088.db2.gz VWALKEUMXHXLIM-JKSUJKDBSA-N 1 2 411.545 2.186 50 0 HEAALO COc1ccc(OC[C@H](O)C[N@@H+](Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229365 571218091 /nfs/dbraw/zinc/21/80/91/571218091.db2.gz VWALKEUMXHXLIM-JKSUJKDBSA-N 1 2 411.545 2.186 50 0 HEAALO C[C@@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468652 571261427 /nfs/dbraw/zinc/26/14/27/571261427.db2.gz OOHBSYKTCYVCCH-OAHLLOKOSA-N 1 2 423.498 2.178 50 0 HEAALO O=C(C[NH+]1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(F)c1 ZINC000009526913 571266151 /nfs/dbraw/zinc/26/61/51/571266151.db2.gz YSWCSHAFVVUMLL-UHFFFAOYSA-N 1 2 416.403 2.454 50 0 HEAALO O=S(=O)(c1cccc(F)c1)N1CC[C@@H]2COCC[N@H+](Cc3cccnc3)[C@@H]2C1 ZINC000575543594 1076334951 /nfs/dbraw/zinc/33/49/51/1076334951.db2.gz QFDDOHNTAIZYMH-YLJYHZDGSA-N 1 2 405.495 2.132 50 0 HEAALO O=S(=O)(c1cccc(F)c1)N1CC[C@@H]2COCC[N@@H+](Cc3cccnc3)[C@@H]2C1 ZINC000575543594 1076334956 /nfs/dbraw/zinc/33/49/56/1076334956.db2.gz QFDDOHNTAIZYMH-YLJYHZDGSA-N 1 2 405.495 2.132 50 0 HEAALO Cn1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1ccccc1F ZINC000007736980 132325492 /nfs/dbraw/zinc/32/54/92/132325492.db2.gz LIFWTVDADUGVPV-UHFFFAOYSA-N 1 2 412.494 2.457 50 0 HEAALO C[C@@H](Sc1nc(Cl)nc2[nH]cnc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009421520 132339656 /nfs/dbraw/zinc/33/96/56/132339656.db2.gz PICSZARSEPRDMQ-LLVKDONJSA-N 1 2 403.899 2.231 50 0 HEAALO CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000010718693 132346261 /nfs/dbraw/zinc/34/62/61/132346261.db2.gz ZPCBLMLZUZUDBZ-UTKZUKDTSA-N 1 2 410.518 2.379 50 0 HEAALO Cn1cc(OCc2ccccc2)c(=O)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012165832 132355716 /nfs/dbraw/zinc/35/57/16/132355716.db2.gz KQPKNRSQPQPTLK-UHFFFAOYSA-N 1 2 404.470 2.322 50 0 HEAALO C[N@H+](CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21)Cc1ccccc1N1CCCCC1 ZINC000012516933 132361460 /nfs/dbraw/zinc/36/14/60/132361460.db2.gz KFTXCFKIHRXRRW-QFIPXVFZSA-N 1 2 422.529 2.388 50 0 HEAALO C[N@@H+](CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21)Cc1ccccc1N1CCCCC1 ZINC000012516933 132361461 /nfs/dbraw/zinc/36/14/61/132361461.db2.gz KFTXCFKIHRXRRW-QFIPXVFZSA-N 1 2 422.529 2.388 50 0 HEAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1OC ZINC000012787887 132367308 /nfs/dbraw/zinc/36/73/08/132367308.db2.gz PBQWURWWELRKFO-UHFFFAOYSA-N 1 2 420.535 2.437 50 0 HEAALO CCCc1cc(=O)oc2cc(OCC(=O)NCC[NH+]3CCOCC3)c(Cl)cc12 ZINC000020546737 521348305 /nfs/dbraw/zinc/34/83/05/521348305.db2.gz LWVIIEXZRPCDBB-UHFFFAOYSA-N 1 2 408.882 2.226 50 0 HEAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1OC ZINC000022805385 524494507 /nfs/dbraw/zinc/49/45/07/524494507.db2.gz KWVOMFWUMWZLHL-UHFFFAOYSA-N 1 2 411.502 2.395 50 0 HEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 ZINC000032913670 525953432 /nfs/dbraw/zinc/95/34/32/525953432.db2.gz VOLFTDZZFGATCN-NRFANRHFSA-N 1 2 414.550 2.069 50 0 HEAALO O=C(NCCS(=O)(=O)Cc1ccccc1)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000043167872 526367617 /nfs/dbraw/zinc/36/76/17/526367617.db2.gz DQHLSWBCGRFSAX-SFHVURJKSA-N 1 2 405.520 2.331 50 0 HEAALO O=C(NCC(F)(F)F)[C@H]1CCCN1C(=O)NCc1ccc(N2CCCCC2)[nH+]c1 ZINC000045878097 527554313 /nfs/dbraw/zinc/55/43/13/527554313.db2.gz HRTBWDBEEYKYIX-OAHLLOKOSA-N 1 2 413.444 2.424 50 0 HEAALO COc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccc(C)cc4)CC3)NC2=O)cc1 ZINC000009526778 557553898 /nfs/dbraw/zinc/55/38/98/557553898.db2.gz KYTJKYPTBPTNDC-UHFFFAOYSA-N 1 2 420.513 2.031 50 0 biogenic HEAALO O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022664414 557712123 /nfs/dbraw/zinc/71/21/23/557712123.db2.gz DBDHOQINTYUYPZ-SFHVURJKSA-N 1 2 422.485 2.048 50 0 HEAALO CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3cc[nH+]c3)CC2)cc1 ZINC000009191788 557827116 /nfs/dbraw/zinc/82/71/16/557827116.db2.gz YHJZTCJSXHKDMJ-UHFFFAOYSA-N 1 2 422.576 2.212 50 0 HEAALO C[C@H](C(=O)Nc1cc(F)ccc1F)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022913433 558258158 /nfs/dbraw/zinc/25/81/58/558258158.db2.gz STAOFCUBOGTZHY-MRXNPFEDSA-N 1 2 408.493 2.312 50 0 HEAALO COc1cc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc(OC)c1 ZINC000022914468 558258490 /nfs/dbraw/zinc/25/84/90/558258490.db2.gz UBKPXHONGPXDEM-UHFFFAOYSA-N 1 2 411.502 2.395 50 0 HEAALO CCCS(=O)(=O)c1ncc(CN(Cc2[nH+]ccn2C)C(C)C)n1C[C@@H]1CCCO1 ZINC000011819896 558282932 /nfs/dbraw/zinc/28/29/32/558282932.db2.gz JZQIGTKSRRQMQI-SFHVURJKSA-N 1 2 423.583 2.390 50 0 HEAALO O=C(NCc1nnc2n1CC[N@@H+](C/C(Cl)=C/c1ccccc1)CC2)[C@@H]1CCOC1 ZINC000019839055 558293320 /nfs/dbraw/zinc/29/33/20/558293320.db2.gz ZBJYPEZDXKXXPZ-ZCWPUFOUSA-N 1 2 415.925 2.069 50 0 HEAALO O=C(NCc1nnc2n1CC[N@H+](C/C(Cl)=C/c1ccccc1)CC2)[C@@H]1CCOC1 ZINC000019839055 558293323 /nfs/dbraw/zinc/29/33/23/558293323.db2.gz ZBJYPEZDXKXXPZ-ZCWPUFOUSA-N 1 2 415.925 2.069 50 0 HEAALO Cc1cccc2nc(C[NH2+]Cc3c(C(=O)N4CCOCC4)nc4ccccn43)cn21 ZINC000011936177 558300239 /nfs/dbraw/zinc/30/02/39/558300239.db2.gz KTIBTXOSXFYQRP-UHFFFAOYSA-N 1 2 404.474 2.053 50 0 HEAALO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CC[NH+](C)CC4)c3C)n2)c1 ZINC000019939941 558314089 /nfs/dbraw/zinc/31/40/89/558314089.db2.gz KSHCTTCTFFSSFM-UHFFFAOYSA-N 1 2 422.489 2.043 50 0 HEAALO O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020000987 558317868 /nfs/dbraw/zinc/31/78/68/558317868.db2.gz XTGOBSUBMALBAT-UHFFFAOYSA-N 1 2 413.543 2.429 50 0 HEAALO CCOC(=O)c1sc2nc3c(cc2c1NC(=O)N1CC[NH+](CCO)CC1)CCC3 ZINC000020646469 558397271 /nfs/dbraw/zinc/39/72/71/558397271.db2.gz XAWUBOBZWGTEGM-UHFFFAOYSA-N 1 2 418.519 2.104 50 0 HEAALO CC1CCN(Cc2nnnn2CCCC(=O)N[C@H](Cn2cc[nH+]c2)C(C)(C)C)CC1 ZINC000012433764 558407646 /nfs/dbraw/zinc/40/76/46/558407646.db2.gz KGXAVRDDUUGRAL-GOSISDBHSA-N 1 2 416.574 2.113 50 0 HEAALO CC(C)Oc1ccc(CCNC(=O)Cn2nnnc2C[NH+]2CCCCCC2)cc1 ZINC000012592387 558436168 /nfs/dbraw/zinc/43/61/68/558436168.db2.gz RHJYWCLTVOAWET-UHFFFAOYSA-N 1 2 400.527 2.195 50 0 HEAALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1OC ZINC000012804652 558473020 /nfs/dbraw/zinc/47/30/20/558473020.db2.gz QYTYHAMENWPNOP-UHFFFAOYSA-N 1 2 418.515 2.145 50 0 HEAALO O=C(CSc1nnc(NC2CC2)s1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012820348 558476719 /nfs/dbraw/zinc/47/67/19/558476719.db2.gz QYPMNLWSAUMCAB-UHFFFAOYSA-N 1 2 419.576 2.428 50 0 HEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)N1CCN(c2nccs2)CC1 ZINC000022423999 558488538 /nfs/dbraw/zinc/48/85/38/558488538.db2.gz HPMPXGBKTGKNBV-UHFFFAOYSA-N 1 2 401.536 2.007 50 0 HEAALO O=C(C[NH+]1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1)N1CCCCCC1 ZINC000022779143 558509766 /nfs/dbraw/zinc/50/97/66/558509766.db2.gz FWZKJUMYVTZJBR-UHFFFAOYSA-N 1 2 417.941 2.097 50 0 HEAALO COc1ccc(C[NH+]2CCN(CC(=O)N3CCC(c4ccccc4)=N3)CC2)cc1OC ZINC000022785680 558510818 /nfs/dbraw/zinc/51/08/18/558510818.db2.gz DKJQWXXAOABJDE-UHFFFAOYSA-N 1 2 422.529 2.458 50 0 HEAALO O=S1(=O)CC[C@H]([NH+]2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)C1 ZINC000022798828 558512380 /nfs/dbraw/zinc/51/23/80/558512380.db2.gz BFIWUHQDUSHRNF-KRWDZBQOSA-N 1 2 416.572 2.368 50 0 HEAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022800274 558513016 /nfs/dbraw/zinc/51/30/16/558513016.db2.gz DFDBFZQMYMLAHV-QGZVFWFLSA-N 1 2 423.513 2.173 50 0 HEAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022800274 558513017 /nfs/dbraw/zinc/51/30/17/558513017.db2.gz DFDBFZQMYMLAHV-QGZVFWFLSA-N 1 2 423.513 2.173 50 0 HEAALO C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022800133 558513047 /nfs/dbraw/zinc/51/30/47/558513047.db2.gz DENXBJNDHHDCDI-KRWDZBQOSA-N 1 2 400.567 2.425 50 0 HEAALO C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022800133 558513048 /nfs/dbraw/zinc/51/30/48/558513048.db2.gz DENXBJNDHHDCDI-KRWDZBQOSA-N 1 2 400.567 2.425 50 0 HEAALO Cc1ccc(C)c(NC(=O)[C@@H](C)N2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)c1 ZINC000022916984 558521970 /nfs/dbraw/zinc/52/19/70/558521970.db2.gz PWYGEFQDXNPLIJ-LJQANCHMSA-N 1 2 419.529 2.456 50 0 HEAALO Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1 ZINC000022916984 558521973 /nfs/dbraw/zinc/52/19/73/558521973.db2.gz PWYGEFQDXNPLIJ-LJQANCHMSA-N 1 2 419.529 2.456 50 0 HEAALO Cc1cccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1C ZINC000022930795 558524212 /nfs/dbraw/zinc/52/42/12/558524212.db2.gz BJTHOELULFDKSV-HDICACEKSA-N 1 2 400.567 2.364 50 0 HEAALO Cc1ccc(C)c(NC(=O)CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 ZINC000022932312 558524768 /nfs/dbraw/zinc/52/47/68/558524768.db2.gz CHMYIDMMRHRRIJ-OALUTQOASA-N 1 2 400.567 2.364 50 0 HEAALO COc1ccc(OCC[NH+]2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000023641267 558564315 /nfs/dbraw/zinc/56/43/15/558564315.db2.gz DYZCBAXFOSULDL-UHFFFAOYSA-N 1 2 411.502 2.419 50 0 HEAALO O=C(Cc1ccccc1)NCC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023642648 558564518 /nfs/dbraw/zinc/56/45/18/558564518.db2.gz YFTVXTLXOFDXKF-UHFFFAOYSA-N 1 2 415.921 2.222 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000024607570 558603070 /nfs/dbraw/zinc/60/30/70/558603070.db2.gz VEFBFOHKDIARQH-UHFFFAOYSA-N 1 2 424.954 2.285 50 0 HEAALO O=C(c1ccco1)N1CCC(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)CC1 ZINC000014119474 558622078 /nfs/dbraw/zinc/62/20/78/558622078.db2.gz NLRLRXUFHGZAJN-UHFFFAOYSA-N 1 2 411.502 2.355 50 0 HEAALO CN(CC(=O)Nc1cccc(Cn2cc[nH+]c2)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000025171980 558633725 /nfs/dbraw/zinc/63/37/25/558633725.db2.gz LXKCXYNNCLYJBD-UHFFFAOYSA-N 1 2 402.451 2.330 50 0 HEAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1cccc(I)c1 ZINC000025290205 558637047 /nfs/dbraw/zinc/63/70/47/558637047.db2.gz MIPRGUMQLJIOIW-UHFFFAOYSA-N 1 2 423.254 2.453 50 0 HEAALO C[C@H]1CN(S(=O)(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)C[C@H](C)O1 ZINC000026192595 558657035 /nfs/dbraw/zinc/65/70/35/558657035.db2.gz BLHKDHJSILWCRE-GJZGRUSLSA-N 1 2 421.485 2.177 50 0 HEAALO O=C1CCCN1CCCN1C[C@H](OCC2CC2)C[N@H+](C/C=C/c2ccco2)CC1=O ZINC000014542854 558660600 /nfs/dbraw/zinc/66/06/00/558660600.db2.gz WSELZSDZLPCUSP-DRIHNKHUSA-N 1 2 415.534 2.245 50 0 HEAALO O=C1CCCN1CCCN1C[C@H](OCC2CC2)C[N@@H+](C/C=C/c2ccco2)CC1=O ZINC000014542854 558660604 /nfs/dbraw/zinc/66/06/04/558660604.db2.gz WSELZSDZLPCUSP-DRIHNKHUSA-N 1 2 415.534 2.245 50 0 HEAALO NC(=O)c1ccsc1NC(=O)C[N@@H+]1CCCC[C@H]1CNC(=O)Nc1ccccc1 ZINC000072276836 558702368 /nfs/dbraw/zinc/70/23/68/558702368.db2.gz JOILNGTUYSGFKY-HNNXBMFYSA-N 1 2 415.519 2.462 50 0 HEAALO NC(=O)c1ccsc1NC(=O)C[N@H+]1CCCC[C@H]1CNC(=O)Nc1ccccc1 ZINC000072276836 558702370 /nfs/dbraw/zinc/70/23/70/558702370.db2.gz JOILNGTUYSGFKY-HNNXBMFYSA-N 1 2 415.519 2.462 50 0 HEAALO COc1cccc([C@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)c2[nH+]ccn2C)c1 ZINC000029091530 558709926 /nfs/dbraw/zinc/70/99/26/558709926.db2.gz DYRRRJNNFNUFDA-FQEVSTJZSA-N 1 2 403.442 2.114 50 0 HEAALO C[C@@H](C(=O)NC(=O)NCC(F)(F)F)[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000030155203 558727463 /nfs/dbraw/zinc/72/74/63/558727463.db2.gz WPDOJBQHPRMNLA-NSHDSACASA-N 1 2 424.826 2.373 50 0 HEAALO CCOc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414859 558739291 /nfs/dbraw/zinc/73/92/91/558739291.db2.gz WBWIIMXLPVSXEP-GOSISDBHSA-N 1 2 409.446 2.376 50 0 biogenic HEAALO CCOc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414859 558739293 /nfs/dbraw/zinc/73/92/93/558739293.db2.gz WBWIIMXLPVSXEP-GOSISDBHSA-N 1 2 409.446 2.376 50 0 biogenic HEAALO CCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000015924908 558762373 /nfs/dbraw/zinc/76/23/73/558762373.db2.gz VVVKFZKTZRADDK-UHFFFAOYSA-N 1 2 423.564 2.069 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016010279 558766513 /nfs/dbraw/zinc/76/65/13/558766513.db2.gz FUBRPKCOXHXZHG-NMLBUPMWSA-N 1 2 418.405 2.104 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016010279 558766515 /nfs/dbraw/zinc/76/65/15/558766515.db2.gz FUBRPKCOXHXZHG-NMLBUPMWSA-N 1 2 418.405 2.104 50 0 HEAALO CCOC(=O)C1CCN(c2nc(N3CCC(C(=O)OCC)CC3)c(C)c[nH+]2)CC1 ZINC000072312182 558799769 /nfs/dbraw/zinc/79/97/69/558799769.db2.gz OYLPNCQCYUMABX-UHFFFAOYSA-N 1 2 404.511 2.344 50 0 HEAALO CCn1c(SCC(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)nnc1-c1cccs1 ZINC000032987893 558807813 /nfs/dbraw/zinc/80/78/13/558807813.db2.gz XKMOUPXPOUAVBB-HNNXBMFYSA-N 1 2 421.592 2.442 50 0 HEAALO O=C(c1cccc2ccccc21)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038522497 558811724 /nfs/dbraw/zinc/81/17/24/558811724.db2.gz MFCZAOCIZULKEH-UHFFFAOYSA-N 1 2 403.486 2.429 50 0 HEAALO O=C(c1cccc2ccccc21)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038522497 558811726 /nfs/dbraw/zinc/81/17/26/558811726.db2.gz MFCZAOCIZULKEH-UHFFFAOYSA-N 1 2 403.486 2.429 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000019374033 558880945 /nfs/dbraw/zinc/88/09/45/558880945.db2.gz YWWTTZWEMSPFEB-UHFFFAOYSA-N 1 2 401.417 2.396 50 0 HEAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000058167049 558907302 /nfs/dbraw/zinc/90/73/02/558907302.db2.gz GSFKPSQUIJKCIX-CYBMUJFWSA-N 1 2 413.503 2.158 50 0 HEAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000058167049 558907305 /nfs/dbraw/zinc/90/73/05/558907305.db2.gz GSFKPSQUIJKCIX-CYBMUJFWSA-N 1 2 413.503 2.158 50 0 HEAALO Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)NCCc4[nH+]ccn4C)CC3)n2)cc1 ZINC000058434586 558926898 /nfs/dbraw/zinc/92/68/98/558926898.db2.gz RTBBDYGNSKDVII-KRWDZBQOSA-N 1 2 423.521 2.409 50 0 HEAALO O=C(NCC[NH+]1CCN(c2nccc(C(F)(F)F)n2)CC1)NC1CCCCC1 ZINC000063150929 558957671 /nfs/dbraw/zinc/95/76/71/558957671.db2.gz JXCXJROXLFHFBV-UHFFFAOYSA-N 1 2 400.449 2.249 50 0 HEAALO Cc1cccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)c1 ZINC000096635232 558983074 /nfs/dbraw/zinc/98/30/74/558983074.db2.gz OGIHTBKBGXNYRO-PLTPHKKDSA-N 1 2 416.543 2.353 50 0 HEAALO COc1ccc(NC(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)c(OC)c1 ZINC000067612577 558988888 /nfs/dbraw/zinc/98/88/88/558988888.db2.gz LVQCBJJLVJPHSE-UHFFFAOYSA-N 1 2 409.450 2.034 50 0 HEAALO CN1c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2C(=O)N2CCCC[C@@H]12 ZINC000097112257 558995480 /nfs/dbraw/zinc/99/54/80/558995480.db2.gz DECYKSXJDLGEFT-NRFANRHFSA-N 1 2 405.502 2.446 50 0 HEAALO COc1cc(N2C[C@H](C(=O)NCc3cn4ccccc4[nH+]3)CC2=O)cc(OC)c1OC ZINC000023082799 558999760 /nfs/dbraw/zinc/99/97/60/558999760.db2.gz RBSVQQWEJJNAGT-CQSZACIVSA-N 1 2 424.457 2.029 50 0 HEAALO CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3[nH]cc[nH+]3)[C@H]4C2=O)cc1 ZINC000077424209 559004701 /nfs/dbraw/zinc/00/47/01/559004701.db2.gz UAYWCVQATLKUOI-USKVXJDGSA-N 1 2 406.486 2.478 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C[C@@]34C=C[C@@H]2O4)[nH+]1 ZINC000077555505 559009201 /nfs/dbraw/zinc/00/92/01/559009201.db2.gz GREVRFIKRFEGCU-UDSSINMLSA-N 1 2 406.486 2.280 50 0 HEAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(O)cc4)CC3)C2=O)cc1 ZINC000085959515 559057879 /nfs/dbraw/zinc/05/78/79/559057879.db2.gz QMAQVJDLIHGZFS-FQEVSTJZSA-N 1 2 423.469 2.023 50 0 HEAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1cccc(Cl)c1)CC2 ZINC000095511692 559084035 /nfs/dbraw/zinc/08/40/35/559084035.db2.gz PFZQKYSCMGLJPJ-UHFFFAOYSA-N 1 2 402.882 2.226 50 0 HEAALO CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COCc2ccccc2)CC1 ZINC000096280300 559108740 /nfs/dbraw/zinc/10/87/40/559108740.db2.gz WINARIQLMRLNPK-JOCHJYFZSA-N 1 2 401.551 2.432 50 0 HEAALO COc1ccccc1N1CC[NH+]([C@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)CC1 ZINC000100619790 559137035 /nfs/dbraw/zinc/13/70/35/559137035.db2.gz VIQJNXMPHAVVIZ-FQEVSTJZSA-N 1 2 422.485 2.108 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3)CC2)cc1F ZINC000023738672 559179658 /nfs/dbraw/zinc/17/96/58/559179658.db2.gz ISNYIFDDTBTQAD-UHFFFAOYSA-N 1 2 421.494 2.164 50 0 HEAALO Cc1ccccc1Cn1c(C[N@H+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004930059 559209051 /nfs/dbraw/zinc/20/90/51/559209051.db2.gz REURKUJKSJUHPH-UHFFFAOYSA-N 1 2 417.513 2.422 50 0 HEAALO Cc1ccccc1Cn1c(C[N@@H+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004930059 559209052 /nfs/dbraw/zinc/20/90/52/559209052.db2.gz REURKUJKSJUHPH-UHFFFAOYSA-N 1 2 417.513 2.422 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@H+]3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930182 559209173 /nfs/dbraw/zinc/20/91/73/559209173.db2.gz JMGIOHUQUPHXKR-MRXNPFEDSA-N 1 2 409.534 2.331 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@@H+]3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930182 559209174 /nfs/dbraw/zinc/20/91/74/559209174.db2.gz JMGIOHUQUPHXKR-MRXNPFEDSA-N 1 2 409.534 2.331 50 0 HEAALO O=C(c1cccc(F)c1)N1CCc2[nH+]c(N3CCCC3)nc(N3CCOCC3)c2C1 ZINC000037580310 559255488 /nfs/dbraw/zinc/25/54/88/559255488.db2.gz VFXGURAVSJNJAY-UHFFFAOYSA-N 1 2 411.481 2.251 50 0 HEAALO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)N2CCC[C@H]2c2cccs2)CC1 ZINC000248146942 559265389 /nfs/dbraw/zinc/26/53/89/559265389.db2.gz FJSNFBUCWFRVIX-KRWDZBQOSA-N 1 2 406.596 2.334 50 0 HEAALO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)N2CCC[C@H]2c2cccs2)CC1 ZINC000248146942 559265390 /nfs/dbraw/zinc/26/53/90/559265390.db2.gz FJSNFBUCWFRVIX-KRWDZBQOSA-N 1 2 406.596 2.334 50 0 HEAALO CCc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=[NH+]2)cc1 ZINC000005274249 560561334 /nfs/dbraw/zinc/56/13/34/560561334.db2.gz XWVDPMAFEVGDFO-HXUWFJFHSA-N 1 2 405.502 2.254 50 0 HEAALO O=C(CNC(=O)NCc1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000018017669 560767495 /nfs/dbraw/zinc/76/74/95/560767495.db2.gz IBJUBIIEUCFCMB-UHFFFAOYSA-N 1 2 400.910 2.484 50 0 HEAALO O=C(c1ccccc1)N1CC[NH+](Cc2cc(=O)n3nc(-c4ccccc4)nc3[nH]2)CC1 ZINC000102621589 560818282 /nfs/dbraw/zinc/81/82/82/560818282.db2.gz YNDKIBUOEAYYHY-UHFFFAOYSA-N 1 2 414.469 2.043 50 0 HEAALO C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccc(OCCN3CCOCC3)cc1)C2 ZINC000219422940 568491748 /nfs/dbraw/zinc/49/17/48/568491748.db2.gz LHAQZFIPMPJJBR-SFHVURJKSA-N 1 2 400.523 2.053 50 0 HEAALO C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccc(OCCN3CCOCC3)cc1)C2 ZINC000219422940 568491749 /nfs/dbraw/zinc/49/17/49/568491749.db2.gz LHAQZFIPMPJJBR-SFHVURJKSA-N 1 2 400.523 2.053 50 0 HEAALO COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2C)CC1 ZINC000020109318 568588517 /nfs/dbraw/zinc/58/85/17/568588517.db2.gz QOOQWPBZILPHRE-UHFFFAOYSA-N 1 2 417.531 2.469 50 0 HEAALO CC[NH+]1CCN(C(=O)C[S@](=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1 ZINC000020241438 568595852 /nfs/dbraw/zinc/59/58/52/568595852.db2.gz DBMSXFXXYYCDRH-NDEPHWFRSA-N 1 2 405.520 2.071 50 0 aggregator HEAALO C[N@@H+]1CCO[C@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000095451940 568615119 /nfs/dbraw/zinc/61/51/19/568615119.db2.gz YDYXDBOLJJIPGP-SIKLNZKXSA-N 1 2 415.921 2.187 50 0 HEAALO C[N@H+]1CCO[C@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000095451940 568615121 /nfs/dbraw/zinc/61/51/21/568615121.db2.gz YDYXDBOLJJIPGP-SIKLNZKXSA-N 1 2 415.921 2.187 50 0 HEAALO Cc1[nH+]c2ccccc2n1CCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000225396322 568634064 /nfs/dbraw/zinc/63/40/64/568634064.db2.gz CMLRHOMURYTLGF-UHFFFAOYSA-N 1 2 400.504 2.302 50 0 HEAALO Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000095482521 568634725 /nfs/dbraw/zinc/63/47/25/568634725.db2.gz YZHZJDRSOXADST-QGZVFWFLSA-N 1 2 401.532 2.422 50 0 HEAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC[NH+]1CCOCC1)OC(C)(C)CC3 ZINC000020757184 568641437 /nfs/dbraw/zinc/64/14/37/568641437.db2.gz ZKMVSOPJJDGAKK-UHFFFAOYSA-N 1 2 414.502 2.196 50 0 biogenic HEAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000020766376 568643195 /nfs/dbraw/zinc/64/31/95/568643195.db2.gz WWUGBQSNYFLPOV-UHFFFAOYSA-N 1 2 421.494 2.169 50 0 HEAALO COc1ccc(C(=O)N2CC[NH+]([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)c(O)c1 ZINC000225564174 568651759 /nfs/dbraw/zinc/65/17/59/568651759.db2.gz LWIZTCPZXJUMEF-NRFANRHFSA-N 1 2 423.513 2.350 50 0 HEAALO O=C([C@H]1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020942657 568652808 /nfs/dbraw/zinc/65/28/08/568652808.db2.gz ZSHSSPPYSAYUPC-KRWDZBQOSA-N 1 2 423.546 2.289 50 0 HEAALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(Cc2nc3cc(Br)ccc3[nH]2)CC1 ZINC000095941569 568661928 /nfs/dbraw/zinc/66/19/28/568661928.db2.gz DHQBWJMARHUWLX-CQSZACIVSA-N 1 2 420.355 2.454 50 0 HEAALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000095941569 568661930 /nfs/dbraw/zinc/66/19/30/568661930.db2.gz DHQBWJMARHUWLX-CQSZACIVSA-N 1 2 420.355 2.454 50 0 HEAALO Cc1ccc2nc3c(cc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)n3C)c(=O)n2c1 ZINC000096347418 568738028 /nfs/dbraw/zinc/73/80/28/568738028.db2.gz DWYXIXYWDUPGBO-UHFFFAOYSA-N 1 2 415.497 2.453 50 0 HEAALO O=C(NC[C@H](c1ccsc1)[NH+]1CCC1)C(=O)Nc1cc2c3c(c1)CCCN3C(=O)C2 ZINC000225595794 568775687 /nfs/dbraw/zinc/77/56/87/568775687.db2.gz RJPJLYZZILDALN-GOSISDBHSA-N 1 2 424.526 2.085 50 0 HEAALO COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)Nc2cc(C)cc(C)c2)CC1 ZINC000056997872 568822954 /nfs/dbraw/zinc/82/29/54/568822954.db2.gz CUDLGXQUFLSGIR-UHFFFAOYSA-N 1 2 410.518 2.189 50 0 HEAALO Cc1ccc(C)c(NC(=O)CN(C)C(=O)C[NH+]2CCN(c3ccccc3O)CC2)c1 ZINC000057438766 568836948 /nfs/dbraw/zinc/83/69/48/568836948.db2.gz DPWNAUACRHAQNV-UHFFFAOYSA-N 1 2 410.518 2.228 50 0 HEAALO C[N@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccccc1N1CCCC1 ZINC000012542050 568848749 /nfs/dbraw/zinc/84/87/49/568848749.db2.gz SOTKJSGFSLSPRH-UHFFFAOYSA-N 1 2 413.522 2.005 50 0 HEAALO C[N@@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccccc1N1CCCC1 ZINC000012542050 568848750 /nfs/dbraw/zinc/84/87/50/568848750.db2.gz SOTKJSGFSLSPRH-UHFFFAOYSA-N 1 2 413.522 2.005 50 0 HEAALO Cc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012548368 568851496 /nfs/dbraw/zinc/85/14/96/568851496.db2.gz OMRFYYTUYIBMCZ-UHFFFAOYSA-N 1 2 412.515 2.019 50 0 HEAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3cc[nH+]c3)cc2)C1 ZINC000012643197 568885391 /nfs/dbraw/zinc/88/53/91/568885391.db2.gz WGGOVHOLYQXTNQ-CALCHBBNSA-N 1 2 404.536 2.370 50 0 HEAALO COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[N@H+](C)Cc1ccccc1 ZINC000003477707 568908091 /nfs/dbraw/zinc/90/80/91/568908091.db2.gz RHDNNHKDAMHJQN-UHFFFAOYSA-N 1 2 419.503 2.029 50 0 HEAALO COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[N@@H+](C)Cc1ccccc1 ZINC000003477707 568908093 /nfs/dbraw/zinc/90/80/93/568908093.db2.gz RHDNNHKDAMHJQN-UHFFFAOYSA-N 1 2 419.503 2.029 50 0 HEAALO COc1cc(CNC(=O)C[N@H+](C)CC(=O)NC(C)C)ccc1OCc1ccccc1 ZINC000015520056 568945202 /nfs/dbraw/zinc/94/52/02/568945202.db2.gz OVFCUPWZUNKEBT-UHFFFAOYSA-N 1 2 413.518 2.347 50 0 HEAALO COc1cc(CNC(=O)C[N@@H+](C)CC(=O)NC(C)C)ccc1OCc1ccccc1 ZINC000015520056 568945203 /nfs/dbraw/zinc/94/52/03/568945203.db2.gz OVFCUPWZUNKEBT-UHFFFAOYSA-N 1 2 413.518 2.347 50 0 HEAALO C[C@@H](C(=O)NCc1ccccc1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012866379 569012188 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CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022799298 558512395 /nfs/dbraw/zinc/51/23/95/558512395.db2.gz KJZDNMGXNKUAOT-QHCPKHFHSA-N 1 2 421.541 2.056 50 0 HEAALO COc1ccc(C[NH+]2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1F ZINC000022799850 558512674 /nfs/dbraw/zinc/51/26/74/558512674.db2.gz SSJMHQZIMIHFCJ-UHFFFAOYSA-N 1 2 421.538 2.402 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+]([C@H](C)C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000022915790 558521343 /nfs/dbraw/zinc/52/13/43/558521343.db2.gz GOGGEBRKRDWKOA-GOSISDBHSA-N 1 2 412.509 2.395 50 0 HEAALO CCc1ccc([C@@H](C)NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1 ZINC000022930371 558523969 /nfs/dbraw/zinc/52/39/69/558523969.db2.gz UEJBBFNCYLIUFH-LJQANCHMSA-N 1 2 400.567 2.056 50 0 HEAALO Cc1ccc(Cl)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c1Cl ZINC000022935571 558526455 /nfs/dbraw/zinc/52/64/55/558526455.db2.gz CWTNDHIYIPEFHT-UHFFFAOYSA-N 1 2 413.349 2.480 50 0 HEAALO O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)NCCCn1cc[nH+]c1 ZINC000013400541 558531481 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HEAALO COCCC(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1c(F)cccc1Cl)CC2 ZINC000014964218 558685196 /nfs/dbraw/zinc/68/51/96/558685196.db2.gz CDODVJJHQGKOOB-ZDUSSCGKSA-N 1 2 409.893 2.343 50 0 HEAALO COCCC(=O)N[C@@H](C)c1nnc2n1CC[N@H+](Cc1c(F)cccc1Cl)CC2 ZINC000014964218 558685198 /nfs/dbraw/zinc/68/51/98/558685198.db2.gz CDODVJJHQGKOOB-ZDUSSCGKSA-N 1 2 409.893 2.343 50 0 HEAALO CN(CCOc1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000015141711 558725242 /nfs/dbraw/zinc/72/52/42/558725242.db2.gz KPOYEDGRVULLRL-UHFFFAOYSA-N 1 2 424.954 2.186 50 0 HEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)c1 ZINC000030107993 558726983 /nfs/dbraw/zinc/72/69/83/558726983.db2.gz XNYHPJARPFZVRQ-UHFFFAOYSA-N 1 2 412.412 2.264 50 0 HEAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(F)cc1 ZINC000015649062 558747607 /nfs/dbraw/zinc/74/76/07/558747607.db2.gz GYGZNEGUGNJEGN-OAHLLOKOSA-N 1 2 405.495 2.253 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1C 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CLKGBASMSXFXNQ-UHFFFAOYSA-N 1 2 401.536 2.119 50 0 HEAALO O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccco1 ZINC000018250308 558834724 /nfs/dbraw/zinc/83/47/24/558834724.db2.gz RCWFDWLKEBESJP-LJQANCHMSA-N 1 2 404.470 2.365 50 0 HEAALO C[C@@H](C(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1)[NH+]1CCOCC1 ZINC000019228672 558853169 /nfs/dbraw/zinc/85/31/69/558853169.db2.gz ZGQHUAUAEVORCA-IBGZPJMESA-N 1 2 401.551 2.385 50 0 HEAALO O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1)N1CCCC1 ZINC000033033291 558857515 /nfs/dbraw/zinc/85/75/15/558857515.db2.gz QOEZTXAXHXNPNX-UHFFFAOYSA-N 1 2 420.560 2.195 50 0 HEAALO CC(C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033033794 558857693 /nfs/dbraw/zinc/85/76/93/558857693.db2.gz CXVHVLNGCLXEJC-UHFFFAOYSA-N 1 2 420.510 2.174 50 0 HEAALO O=C(N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1)c1cccc(Oc2ccccc2)c1 ZINC000058217531 558912545 /nfs/dbraw/zinc/91/25/45/558912545.db2.gz FUIVQIKDECMHLM-PMACEKPBSA-N 1 2 400.500 2.470 50 0 HEAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCc1ncc[nH]1 ZINC000072167920 558930173 /nfs/dbraw/zinc/93/01/73/558930173.db2.gz QIAYAOJQZZTWJJ-HXUWFJFHSA-N 1 2 403.486 2.084 50 0 HEAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCc1ncc[nH]1 ZINC000072167920 558930174 /nfs/dbraw/zinc/93/01/74/558930174.db2.gz QIAYAOJQZZTWJJ-HXUWFJFHSA-N 1 2 403.486 2.084 50 0 HEAALO Cc1ccc2[nH+]c(CNC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)cn2c1 ZINC000059924205 558939910 /nfs/dbraw/zinc/93/99/10/558939910.db2.gz ZDVCHCSEJKYIKT-UHFFFAOYSA-N 1 2 418.544 2.348 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)[nH+]1 ZINC000077555503 559009180 /nfs/dbraw/zinc/00/91/80/559009180.db2.gz GREVRFIKRFEGCU-CLWLKPMESA-N 1 2 406.486 2.280 50 0 HEAALO COc1cccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000023157852 559022488 /nfs/dbraw/zinc/02/24/88/559022488.db2.gz FAJSITFMRJGSMV-HNNXBMFYSA-N 1 2 401.492 2.100 50 0 HEAALO COc1cccc(C[N@H+](C)CC(=O)Nc2oc(C)c3c2c(=O)[nH]nc3C)c1OC ZINC000011292883 559050441 /nfs/dbraw/zinc/05/04/41/559050441.db2.gz UGTVHJKTQMPJBC-UHFFFAOYSA-N 1 2 400.435 2.221 50 0 HEAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2oc(C)c3c2c(=O)[nH]nc3C)c1OC ZINC000011292883 559050442 /nfs/dbraw/zinc/05/04/42/559050442.db2.gz UGTVHJKTQMPJBC-UHFFFAOYSA-N 1 2 400.435 2.221 50 0 HEAALO CC1CCN(c2nc(N3CCOCC3)[nH+]c3c2CN(C(=O)c2ccco2)CC3)CC1 ZINC000037580564 559255474 /nfs/dbraw/zinc/25/54/74/559255474.db2.gz JXFRQTZNYHCHHN-UHFFFAOYSA-N 1 2 411.506 2.341 50 0 HEAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N(C)[C@@H](C)C(=O)NC)csc3C2)nc1 ZINC000426489697 559271806 /nfs/dbraw/zinc/27/18/06/559271806.db2.gz SONRIBFPYCMJDZ-AWEZNQCLSA-N 1 2 400.548 2.470 50 0 HEAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N(C)[C@@H](C)C(=O)NC)csc3C2)nc1 ZINC000426489697 559271808 /nfs/dbraw/zinc/27/18/08/559271808.db2.gz SONRIBFPYCMJDZ-AWEZNQCLSA-N 1 2 400.548 2.470 50 0 HEAALO CCn1cc[nH+]c1[C@@H]1CCCCN1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000252491738 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CC[C@@]1(C)NC(=O)N(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000015450188 558740480 /nfs/dbraw/zinc/74/04/80/558740480.db2.gz ZYAKMKMLMQOWMV-HXUWFJFHSA-N 1 2 415.519 2.227 50 0 HEAALO O=C(c1ccc2ccccc2c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038522477 558811795 /nfs/dbraw/zinc/81/17/95/558811795.db2.gz VNZRFLOEKZKJAL-UHFFFAOYSA-N 1 2 403.486 2.429 50 0 HEAALO O=C(c1ccc2ccccc2c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038522477 558811796 /nfs/dbraw/zinc/81/17/96/558811796.db2.gz VNZRFLOEKZKJAL-UHFFFAOYSA-N 1 2 403.486 2.429 50 0 HEAALO CCn1ncc(C[N@@H+]2CCN(Cc3cc(OC)cc(OC)c3)[C@H](CCO)C2)c1C ZINC000039500225 558821718 /nfs/dbraw/zinc/82/17/18/558821718.db2.gz SZAKYOKHAOVODH-HXUWFJFHSA-N 1 2 402.539 2.297 50 0 HEAALO CCn1ncc(C[N@H+]2CCN(Cc3cc(OC)cc(OC)c3)[C@H](CCO)C2)c1C ZINC000039500225 558821719 /nfs/dbraw/zinc/82/17/19/558821719.db2.gz SZAKYOKHAOVODH-HXUWFJFHSA-N 1 2 402.539 2.297 50 0 HEAALO Cc1ccc(-n2c(=O)c(C(=O)NCCC[NH+]3CCOCC3)cc3c2CCCC3=O)cc1 ZINC000019213354 558849132 /nfs/dbraw/zinc/84/91/32/558849132.db2.gz HXQHJIYMBXQQFN-UHFFFAOYSA-N 1 2 423.513 2.117 50 0 HEAALO CCn1c(=O)c(C(=O)C[N@H+](C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O ZINC000058159711 558904620 /nfs/dbraw/zinc/90/46/20/558904620.db2.gz SZCUPJDQHKAYRP-UHFFFAOYSA-N 1 2 424.476 2.114 50 0 HEAALO CCn1c(=O)c(C(=O)C[N@@H+](C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O ZINC000058159711 558904623 /nfs/dbraw/zinc/90/46/23/558904623.db2.gz SZCUPJDQHKAYRP-UHFFFAOYSA-N 1 2 424.476 2.114 50 0 HEAALO NS(=O)(=O)c1ccc2c(c1)CCN2Cc1cn2cc(Br)ccc2[nH+]1 ZINC000058307426 558918445 /nfs/dbraw/zinc/91/84/45/558918445.db2.gz OHUOQDWZYHOVPR-UHFFFAOYSA-N 1 2 407.293 2.307 50 0 HEAALO CC(C)(CO)NC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000072143347 558929587 /nfs/dbraw/zinc/92/95/87/558929587.db2.gz NPXARYGSPVSPCY-FQEVSTJZSA-N 1 2 411.502 2.057 50 0 HEAALO CC(C)(CO)NC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000072143347 558929588 /nfs/dbraw/zinc/92/95/88/558929588.db2.gz NPXARYGSPVSPCY-FQEVSTJZSA-N 1 2 411.502 2.057 50 0 HEAALO COc1cc(N2C[C@@H](C(=O)NCc3cn4ccccc4[nH+]3)CC2=O)cc(OC)c1OC ZINC000023082797 558999809 /nfs/dbraw/zinc/99/98/09/558999809.db2.gz RBSVQQWEJJNAGT-AWEZNQCLSA-N 1 2 424.457 2.029 50 0 HEAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H](C)C1CCCCC1)CC2 ZINC000095521209 559085362 /nfs/dbraw/zinc/08/53/62/559085362.db2.gz REDOMCZYYSXRGH-INIZCTEOSA-N 1 2 402.539 2.475 50 0 HEAALO C=C1c2ccccc2C(=O)N1CC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000011526658 559087611 /nfs/dbraw/zinc/08/76/11/559087611.db2.gz XOSSTRNEZWQDIE-UHFFFAOYSA-N 1 2 418.497 2.332 50 0 HEAALO COC(=O)c1cc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc(C(=O)OC)c1 ZINC000100432102 559135355 /nfs/dbraw/zinc/13/53/55/559135355.db2.gz NNGBCPQCQGXDDG-UHFFFAOYSA-N 1 2 414.487 2.174 50 0 HEAALO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@H]1C ZINC000252512127 559278131 /nfs/dbraw/zinc/27/81/31/559278131.db2.gz MZILWNVLNITXMG-MNOVXSKESA-N 1 2 411.749 2.178 50 0 HEAALO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@H]1C ZINC000252512127 559278132 /nfs/dbraw/zinc/27/81/32/559278132.db2.gz MZILWNVLNITXMG-MNOVXSKESA-N 1 2 411.749 2.178 50 0 HEAALO O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000102160069 560807780 /nfs/dbraw/zinc/80/77/80/560807780.db2.gz XNAFLNHNEQSIJQ-UHFFFAOYSA-N 1 2 403.486 2.480 50 0 HEAALO CCN(CC)S(=O)(=O)NCc1cc[nH+]c(N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000048302851 568437773 /nfs/dbraw/zinc/43/77/73/568437773.db2.gz YDOYUMNKDVAANX-UHFFFAOYSA-N 1 2 421.542 2.224 50 0 HEAALO COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604418821 568492931 /nfs/dbraw/zinc/49/29/31/568492931.db2.gz HZBOQLKHESKWIP-QGZVFWFLSA-N 1 2 413.478 2.301 50 0 HEAALO COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604418821 568492933 /nfs/dbraw/zinc/49/29/33/568492933.db2.gz HZBOQLKHESKWIP-QGZVFWFLSA-N 1 2 413.478 2.301 50 0 HEAALO Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc[nH+]3)CC1)CSC2 ZINC000604418938 568493078 /nfs/dbraw/zinc/49/30/78/568493078.db2.gz SPVWUEPQJFJRBX-UHFFFAOYSA-N 1 2 414.535 2.020 50 0 HEAALO COc1ccc(-n2c3c(cc(C(=O)N4CC[NH+](C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000020026808 568586193 /nfs/dbraw/zinc/58/61/93/568586193.db2.gz LVJKZAXTRQVAQT-UHFFFAOYSA-N 1 2 423.513 2.389 50 0 HEAALO COc1cc(NC(=O)C[NH+]2CCN(c3cccc(O)c3)CC2)cc(OC)c1OC ZINC000095401321 568605258 /nfs/dbraw/zinc/60/52/58/568605258.db2.gz WQOKQXINYOECHJ-UHFFFAOYSA-N 1 2 401.463 2.179 50 0 HEAALO CCCn1c(=O)c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2[nH]c1=S ZINC000020645325 568638906 /nfs/dbraw/zinc/63/89/06/568638906.db2.gz XAEPRWWRWQOQDQ-UHFFFAOYSA-N 1 2 409.515 2.453 50 0 HEAALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(Cc2nc3cc(Br)ccc3[nH]2)CC1 ZINC000095941568 568662029 /nfs/dbraw/zinc/66/20/29/568662029.db2.gz DHQBWJMARHUWLX-AWEZNQCLSA-N 1 2 420.355 2.454 50 0 HEAALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000095941568 568662031 /nfs/dbraw/zinc/66/20/31/568662031.db2.gz DHQBWJMARHUWLX-AWEZNQCLSA-N 1 2 420.355 2.454 50 0 HEAALO Cn1nnc(-c2ccc(OCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)n1 ZINC000096230832 568706877 /nfs/dbraw/zinc/70/68/77/568706877.db2.gz YQEVEHWTFRDMKI-VMPITWQZSA-N 1 2 418.501 2.114 50 0 HEAALO O=C1CCc2cc(S(=O)(=O)NCc3cc[nH+]c(N4CCCC4)c3)c(F)cc2N1 ZINC000056013522 568784985 /nfs/dbraw/zinc/78/49/85/568784985.db2.gz HWTACNKIYLFNFY-UHFFFAOYSA-N 1 2 404.467 2.184 50 0 HEAALO CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945144 568821235 /nfs/dbraw/zinc/82/12/35/568821235.db2.gz KRTQHLVIIBYGFN-FQEVSTJZSA-N 1 2 412.534 2.421 50 0 HEAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C(=O)NCc1ccc(Cl)cc1 ZINC000056997968 568822991 /nfs/dbraw/zinc/82/29/91/568822991.db2.gz FNGHDFUPTFEXKE-UHFFFAOYSA-N 1 2 418.900 2.034 50 0 HEAALO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCOCC3)c2)cc1 ZINC000012521076 568841461 /nfs/dbraw/zinc/84/14/61/568841461.db2.gz BBKCARXVYDHTMU-UHFFFAOYSA-N 1 2 417.531 2.248 50 0 HEAALO COC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](CCOc3ccc(OC)cc3)CC2)c1C ZINC000012598705 568869300 /nfs/dbraw/zinc/86/93/00/568869300.db2.gz QITNDYKDOVKEQR-UHFFFAOYSA-N 1 2 415.490 2.264 50 0 HEAALO COc1cc(C(=O)NCCn2c(C)[nH+]c3ccccc32)cc(Cl)c1OCC(N)=O ZINC000012603562 568870417 /nfs/dbraw/zinc/87/04/17/568870417.db2.gz MNMKCVKXHKLNMA-UHFFFAOYSA-N 1 2 416.865 2.301 50 0 HEAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]3c4ccccc4C=C[N@@H+]32)c1 ZINC000004061643 568881373 /nfs/dbraw/zinc/88/13/73/568881373.db2.gz DYBOMRGHBDPBGX-YRPNKDGESA-N 1 2 404.422 2.185 50 0 biogenic HEAALO COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000004061643 568881374 /nfs/dbraw/zinc/88/13/74/568881374.db2.gz DYBOMRGHBDPBGX-YRPNKDGESA-N 1 2 404.422 2.185 50 0 biogenic HEAALO CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)N1CC[NH+](C[C@@H]2COCCO2)CC1 ZINC000084241082 568944918 /nfs/dbraw/zinc/94/49/18/568944918.db2.gz IOPISEZEXRJIEY-LJQANCHMSA-N 1 2 412.534 2.343 50 0 HEAALO Cn1c2nc3n(cc(-c4ccccc4)n3-c3ccc([NH+](C)C)cc3)c2c(=O)n(C)c1=O ZINC000008462579 569004327 /nfs/dbraw/zinc/00/43/27/569004327.db2.gz IXSGOKXWAAAKAJ-UHFFFAOYSA-N 1 2 414.469 2.409 50 0 HEAALO CCOC(=O)C1CC[NH+](Cc2nc(CC(=O)Nc3ccccc3OC)no2)CC1 ZINC000012951104 569029595 /nfs/dbraw/zinc/02/95/95/569029595.db2.gz FBXWKLZJKIUTBM-UHFFFAOYSA-N 1 2 402.451 2.035 50 0 HEAALO Cn1c2nc(C[N@H+](C)Cc3ccccc3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000006211263 569033249 /nfs/dbraw/zinc/03/32/49/569033249.db2.gz PQBTUWGXALHNNH-UHFFFAOYSA-N 1 2 421.476 2.253 50 0 HEAALO Cn1c2nc(C[N@@H+](C)Cc3ccccc3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000006211263 569033250 /nfs/dbraw/zinc/03/32/50/569033250.db2.gz PQBTUWGXALHNNH-UHFFFAOYSA-N 1 2 421.476 2.253 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)CC1 ZINC000035683305 569049058 /nfs/dbraw/zinc/04/90/58/569049058.db2.gz GAPZVFSRHPBADK-UHFFFAOYSA-N 1 2 407.923 2.206 50 0 HEAALO COCCCNC(=O)CN1CC[NH+](Cc2cnoc2-c2ccc(Cl)s2)CC1 ZINC000089410290 569059562 /nfs/dbraw/zinc/05/95/62/569059562.db2.gz WPPMTVIFJOOZOB-UHFFFAOYSA-N 1 2 412.943 2.327 50 0 HEAALO COCCCNC(=O)C[NH+]1CCN(Cc2cnoc2-c2ccc(Cl)s2)CC1 ZINC000089410290 569059563 /nfs/dbraw/zinc/05/95/63/569059563.db2.gz WPPMTVIFJOOZOB-UHFFFAOYSA-N 1 2 412.943 2.327 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)NCC(=O)N3CCCC3)csc2C1 ZINC000426530798 569073376 /nfs/dbraw/zinc/07/33/76/569073376.db2.gz KFJVBNZFXOBCEX-UHFFFAOYSA-N 1 2 402.520 2.263 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)NCC(=O)N3CCCC3)csc2C1 ZINC000426530798 569073377 /nfs/dbraw/zinc/07/33/77/569073377.db2.gz KFJVBNZFXOBCEX-UHFFFAOYSA-N 1 2 402.520 2.263 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCN(C)C(=O)[C@H]3C)csc2C1 ZINC000426726955 569074005 /nfs/dbraw/zinc/07/40/05/569074005.db2.gz VTXRCOQFLZFNBT-CYBMUJFWSA-N 1 2 402.520 2.214 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCN(C)C(=O)[C@H]3C)csc2C1 ZINC000426726955 569074006 /nfs/dbraw/zinc/07/40/06/569074006.db2.gz VTXRCOQFLZFNBT-CYBMUJFWSA-N 1 2 402.520 2.214 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC[C@H](C(N)=O)C3)csc2C1 ZINC000426707172 569074021 /nfs/dbraw/zinc/07/40/21/569074021.db2.gz JROMMDHLZFYALY-AWEZNQCLSA-N 1 2 402.520 2.249 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC[C@H](C(N)=O)C3)csc2C1 ZINC000426707172 569074022 /nfs/dbraw/zinc/07/40/22/569074022.db2.gz JROMMDHLZFYALY-AWEZNQCLSA-N 1 2 402.520 2.249 50 0 HEAALO O=C1C[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N1Cc1ccccc1 ZINC000036025120 569077694 /nfs/dbraw/zinc/07/76/94/569077694.db2.gz ZCEHRUMPCMYOSQ-UHFFFAOYSA-N 1 2 419.934 2.453 50 0 HEAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(C)(C)C ZINC000036156590 569101652 /nfs/dbraw/zinc/10/16/52/569101652.db2.gz SWBFURFZBIYLCY-AWEZNQCLSA-N 1 2 423.579 2.488 50 0 HEAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(C)(C)C ZINC000036156590 569101654 /nfs/dbraw/zinc/10/16/54/569101654.db2.gz SWBFURFZBIYLCY-AWEZNQCLSA-N 1 2 423.579 2.488 50 0 HEAALO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C1=C(c2ccccc2)S(=O)(=O)CCO1 ZINC000036359140 569150503 /nfs/dbraw/zinc/15/05/03/569150503.db2.gz MZYUHBDRXCSMFT-QGZVFWFLSA-N 1 2 416.499 2.347 50 0 HEAALO C[C@H]1CCC[N@H+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 ZINC000006881943 569168180 /nfs/dbraw/zinc/16/81/80/569168180.db2.gz TZGUXJRVFZFCJH-AWEZNQCLSA-N 1 2 415.943 2.031 50 0 HEAALO C[C@H]1CCC[N@@H+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 ZINC000006881943 569168181 /nfs/dbraw/zinc/16/81/81/569168181.db2.gz TZGUXJRVFZFCJH-AWEZNQCLSA-N 1 2 415.943 2.031 50 0 HEAALO C[C@@H](C(=O)N1C[C@H](C)C[C@H](C)C1)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000036398686 569171672 /nfs/dbraw/zinc/17/16/72/569171672.db2.gz RFZGAVDCFVHSAJ-KSZLIROESA-N 1 2 404.530 2.275 50 0 HEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc32)C1 ZINC000169772780 569171985 /nfs/dbraw/zinc/17/19/85/569171985.db2.gz NPKZVNXIHXFIFB-OAHLLOKOSA-N 1 2 402.458 2.390 50 0 HEAALO C[C@@H](C(=O)N1[C@H](C)CCC[C@@H]1C)[NH+]1CCN(CC(=O)NCc2ccccc2)CC1 ZINC000036403469 569172323 /nfs/dbraw/zinc/17/23/23/569172323.db2.gz JKWJMCPPETZFJA-ZCNNSNEGSA-N 1 2 400.567 2.098 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266280 569213057 /nfs/dbraw/zinc/21/30/57/569213057.db2.gz MCSSUPLFGDZBTA-KRWDZBQOSA-N 1 2 405.564 2.219 50 0 biogenic HEAALO CCn1c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2n2nccc2c1=O ZINC000065270691 569213320 /nfs/dbraw/zinc/21/33/20/569213320.db2.gz SUYJCLSFJDVBLS-UHFFFAOYSA-N 1 2 402.458 2.027 50 0 HEAALO COc1cc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCCCC2)cc(OC)c1 ZINC000065295065 569218808 /nfs/dbraw/zinc/21/88/08/569218808.db2.gz JRNBLERVBOPQAQ-UHFFFAOYSA-N 1 2 410.478 2.150 50 0 HEAALO C[N@@H+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2C1 ZINC000016916197 569267335 /nfs/dbraw/zinc/26/73/35/569267335.db2.gz IUAQWNQQIPYJOP-UHFFFAOYSA-N 1 2 406.533 2.168 50 0 HEAALO C[N@H+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2C1 ZINC000016916197 569267336 /nfs/dbraw/zinc/26/73/36/569267336.db2.gz IUAQWNQQIPYJOP-UHFFFAOYSA-N 1 2 406.533 2.168 50 0 HEAALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N1CCc2ccccc2C1 ZINC000007669819 569299811 /nfs/dbraw/zinc/29/98/11/569299811.db2.gz RANXROUJMYAJSH-UHFFFAOYSA-N 1 2 408.502 2.490 50 0 HEAALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N1CCc2ccccc2C1 ZINC000007669819 569299812 /nfs/dbraw/zinc/29/98/12/569299812.db2.gz RANXROUJMYAJSH-UHFFFAOYSA-N 1 2 408.502 2.490 50 0 HEAALO Cc1ccc(NC(=O)CN(C)CC(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000007676621 569300176 /nfs/dbraw/zinc/30/01/76/569300176.db2.gz VETNHDDZZTWAGI-UHFFFAOYSA-N 1 2 412.509 2.349 50 0 HEAALO C[C@@H](C(=O)OC(C)(C)C)[N@@H+]1CCC[C@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000252674775 569319539 /nfs/dbraw/zinc/31/95/39/569319539.db2.gz SNDKSZWBFBQEFB-RDJZCZTQSA-N 1 2 411.543 2.118 50 0 HEAALO C[C@@H](C(=O)OC(C)(C)C)[N@H+]1CCC[C@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000252674775 569319540 /nfs/dbraw/zinc/31/95/40/569319540.db2.gz SNDKSZWBFBQEFB-RDJZCZTQSA-N 1 2 411.543 2.118 50 0 HEAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCSCC1 ZINC000253404278 569365935 /nfs/dbraw/zinc/36/59/35/569365935.db2.gz QWMPHLBSPWAUBK-MRXNPFEDSA-N 1 2 407.923 2.456 50 0 HEAALO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1 ZINC000002360872 569386409 /nfs/dbraw/zinc/38/64/09/569386409.db2.gz JDULCTZIBSYMEN-KRWDZBQOSA-N 1 2 409.534 2.298 50 0 HEAALO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1 ZINC000002360872 569386410 /nfs/dbraw/zinc/38/64/10/569386410.db2.gz JDULCTZIBSYMEN-KRWDZBQOSA-N 1 2 409.534 2.298 50 0 HEAALO O=C(NCC1CCCCC1)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O ZINC000012823968 569404005 /nfs/dbraw/zinc/40/40/05/569404005.db2.gz DPADOBCVSQCEFT-UHFFFAOYSA-N 1 2 413.518 2.315 50 0 HEAALO Cc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)CC1 ZINC000013056941 569408275 /nfs/dbraw/zinc/40/82/75/569408275.db2.gz BDJJZGJOMGCVDG-UHFFFAOYSA-N 1 2 416.547 2.006 50 0 HEAALO C[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(Cc2noc(C(C)(C)C)n2)CC1 ZINC000078822197 569420664 /nfs/dbraw/zinc/42/06/64/569420664.db2.gz BJRRPBHDWGNVQX-OAHLLOKOSA-N 1 2 420.558 2.032 50 0 HEAALO Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)NCC[NH+]2CCOCC2)c1=O ZINC000019862587 569431574 /nfs/dbraw/zinc/43/15/74/569431574.db2.gz YKIMCKYXRJIVTM-UHFFFAOYSA-N 1 2 418.497 2.176 50 0 HEAALO CCOC(=O)C1C(C[NH+]2CCCC2)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286673 571065083 /nfs/dbraw/zinc/06/50/83/571065083.db2.gz NXIOEXSOHOZZLO-IBGZPJMESA-N 1 2 403.479 2.361 50 0 HEAALO COc1ccc([C@@H](NC(=O)C(=O)N2CCOc3ccccc32)c2[nH+]ccn2C)cc1 ZINC000069418692 571227709 /nfs/dbraw/zinc/22/77/09/571227709.db2.gz BCYNLYUYVNDFAS-LJQANCHMSA-N 1 2 406.442 2.060 50 0 HEAALO COc1ccc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C)c(=O)[nH]c2=O)cc1 ZINC000009329599 571248677 /nfs/dbraw/zinc/24/86/77/571248677.db2.gz HEIQAAVHMUZPEJ-FQEVSTJZSA-N 1 2 418.453 2.299 50 0 biogenic HEAALO COc1ccc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C)c(=O)[nH]c2=O)cc1 ZINC000009329599 571248678 /nfs/dbraw/zinc/24/86/78/571248678.db2.gz HEIQAAVHMUZPEJ-FQEVSTJZSA-N 1 2 418.453 2.299 50 0 biogenic HEAALO C[C@@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)NCc1ccccc1Cl ZINC000071335619 571292917 /nfs/dbraw/zinc/29/29/17/571292917.db2.gz WSTXQDYRUOCBQW-OAHLLOKOSA-N 1 2 401.898 2.272 50 0 HEAALO CCOc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=[NH+]2)cc1 ZINC000004914773 132294032 /nfs/dbraw/zinc/29/40/32/132294032.db2.gz WTQAIWTWAWSIMY-FQEVSTJZSA-N 1 2 421.501 2.091 50 0 HEAALO CCOCC[NH+]1CCN(C(=O)c2csc(NC(=O)c3cccc(F)c3)n2)CC1 ZINC000040355218 519918952 /nfs/dbraw/zinc/91/89/52/519918952.db2.gz LPHFZNVSYQVCBX-UHFFFAOYSA-N 1 2 406.483 2.329 50 0 HEAALO CCC(CC)[C@H](CNS(=O)(=O)c1ccc2oc(=O)ccc2c1)[NH+]1CCOCC1 ZINC000032808798 521617998 /nfs/dbraw/zinc/61/79/98/521617998.db2.gz KCOGXDOEQRTIDO-SFHVURJKSA-N 1 2 408.520 2.208 50 0 HEAALO COc1ccccc1[C@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1[nH+]ccn1C ZINC000032842412 524796779 /nfs/dbraw/zinc/79/67/79/524796779.db2.gz OZLDZLQCUNTGRW-IBGZPJMESA-N 1 2 414.412 2.343 50 0 HEAALO C[C@H](NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCO2 ZINC000022806478 524952580 /nfs/dbraw/zinc/95/25/80/524952580.db2.gz NBUCWXJYVCVPGK-KRWDZBQOSA-N 1 2 423.513 2.345 50 0 HEAALO COc1ccc(S(=O)(=O)NC[C@@H](C)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000032440708 525060809 /nfs/dbraw/zinc/06/08/09/525060809.db2.gz YZIPHRVQHNFGTR-QGZVFWFLSA-N 1 2 419.547 2.193 50 0 HEAALO COc1cccc(C(=O)N2CC[NH+](CCCN3C(=O)c4ccccc4C3=O)CC2)c1 ZINC000032761097 525802806 /nfs/dbraw/zinc/80/28/06/525802806.db2.gz REYVJQUPMPTSGY-UHFFFAOYSA-N 1 2 407.470 2.139 50 0 HEAALO O=C(NCCS(=O)(=O)Cc1ccccc1)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000043167873 526368094 /nfs/dbraw/zinc/36/80/94/526368094.db2.gz DQHLSWBCGRFSAX-GOSISDBHSA-N 1 2 405.520 2.331 50 0 HEAALO O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cn3cc(Cl)ccc3[nH+]2)CC1 ZINC000032759447 526494826 /nfs/dbraw/zinc/49/48/26/526494826.db2.gz LCKWCVNZIMNGPT-IBGZPJMESA-N 1 2 412.877 2.472 50 0 HEAALO O=c1ccc(-c2ccc(S(=O)(=O)N3CC[NH+](C4CCCCC4)CC3)s2)n[nH]1 ZINC000020574724 527483567 /nfs/dbraw/zinc/48/35/67/527483567.db2.gz JIWRAZJREDITAZ-UHFFFAOYSA-N 1 2 408.549 2.137 50 0 HEAALO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC ZINC000007213771 536661636 /nfs/dbraw/zinc/66/16/36/536661636.db2.gz RBPKETNGAJGRRF-GOSISDBHSA-N 1 2 413.449 2.297 50 0 HEAALO Cn1c2nc(C[NH+]3CCCCC3)n(Cc3c(F)cccc3Cl)c2c(=O)n(C)c1=O ZINC000000808401 557086769 /nfs/dbraw/zinc/08/67/69/557086769.db2.gz GQYNQHXEXRNBOH-UHFFFAOYSA-N 1 2 419.888 2.260 50 0 HEAALO Cc1cccc(OC[C@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=N)c1 ZINC000000809652 557087242 /nfs/dbraw/zinc/08/72/42/557087242.db2.gz UAKNBDXKLQMIMS-LJQANCHMSA-N 1 2 410.518 2.003 50 0 HEAALO CC[NH+]1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)CC1 ZINC000022628376 557271788 /nfs/dbraw/zinc/27/17/88/557271788.db2.gz DGDAPOYFFKKYGV-UHFFFAOYSA-N 1 2 410.518 2.001 50 0 HEAALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)C2=O)cc1 ZINC000008579405 557795665 /nfs/dbraw/zinc/79/56/65/557795665.db2.gz OHRJQYJNULEWCO-FQEVSTJZSA-N 1 2 420.469 2.307 50 0 HEAALO CC(C)S(=O)(=O)c1ncc(CN2CC[N@H+](C)[C@@H](C)C2)n1CCc1ccccc1 ZINC000019731342 558259518 /nfs/dbraw/zinc/25/95/18/558259518.db2.gz JZINXIFXLDUVLB-SFHVURJKSA-N 1 2 404.580 2.444 50 0 HEAALO CC(C)S(=O)(=O)c1ncc(CN2CC[N@@H+](C)[C@@H](C)C2)n1CCc1ccccc1 ZINC000019731342 558259521 /nfs/dbraw/zinc/25/95/21/558259521.db2.gz JZINXIFXLDUVLB-SFHVURJKSA-N 1 2 404.580 2.444 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F ZINC000019791042 558282436 /nfs/dbraw/zinc/28/24/36/558282436.db2.gz HYYWPNYRZZIPTF-UKRRQHHQSA-N 1 2 413.400 2.198 50 0 HEAALO O=C(c1cscn1)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020351139 558356527 /nfs/dbraw/zinc/35/65/27/558356527.db2.gz BKSJGYRNGJCXFF-QGZVFWFLSA-N 1 2 414.531 2.294 50 0 HEAALO O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CC[NH+](Cc2ccncc2)CC1 ZINC000021445779 558438576 /nfs/dbraw/zinc/43/85/76/558438576.db2.gz ZKRBGWWBVPKPOB-UHFFFAOYSA-N 1 2 419.481 2.400 50 0 HEAALO C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022039589 558459462 /nfs/dbraw/zinc/45/94/62/558459462.db2.gz UTYWLAWIPRQGRK-OAHLLOKOSA-N 1 2 411.458 2.289 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2nsnc2c1 ZINC000022752040 558507628 /nfs/dbraw/zinc/50/76/28/558507628.db2.gz XRUJPKXRKPVSSO-UHFFFAOYSA-N 1 2 411.487 2.176 50 0 HEAALO Cc1ccc(CN(C)C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000022782749 558510313 /nfs/dbraw/zinc/51/03/13/558510313.db2.gz SZYCLFXQMOFXOU-UHFFFAOYSA-N 1 2 412.509 2.349 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000022810964 558514098 /nfs/dbraw/zinc/51/40/98/558514098.db2.gz ATOAWGOIPNQLGP-UHFFFAOYSA-N 1 2 422.529 2.186 50 0 HEAALO Cc1cc(NC(=O)CN2CC[NH+](C[C@H](O)COc3ccc4ccccc4c3)CC2)no1 ZINC000022843027 558516284 /nfs/dbraw/zinc/51/62/84/558516284.db2.gz LTWZRBGKBHGOIS-FQEVSTJZSA-N 1 2 424.501 2.132 50 0 HEAALO Cc1ccc(C)c(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 ZINC000022932306 558524688 /nfs/dbraw/zinc/52/46/88/558524688.db2.gz CHMYIDMMRHRRIJ-RTBURBONSA-N 1 2 400.567 2.364 50 0 HEAALO O=C(c1ccc(Cn2cncn2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000023240620 558545152 /nfs/dbraw/zinc/54/51/52/558545152.db2.gz DPNSVGIMDFZHNA-UHFFFAOYSA-N 1 2 419.485 2.056 50 0 HEAALO CCCCN(C)C(=O)c1nc2ccccn2c1C[NH+]1CCN(c2ncccn2)CC1 ZINC000013596960 558547449 /nfs/dbraw/zinc/54/74/49/558547449.db2.gz RHMGOJLAGBDFOO-UHFFFAOYSA-N 1 2 407.522 2.319 50 0 HEAALO O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000023338556 558550248 /nfs/dbraw/zinc/55/02/48/558550248.db2.gz UQFSXFIEGGEZIC-JOCHJYFZSA-N 1 2 421.541 2.463 50 0 HEAALO COc1cccc(-n2ccnc2SCC(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000023762632 558574729 /nfs/dbraw/zinc/57/47/29/558574729.db2.gz ZOYYWPBMEXLUST-LJQANCHMSA-N 1 2 416.547 2.296 50 0 HEAALO O=S1(=O)CC[C@@H](Cc2nnc(SC[C@H]3C[N@H+](Cc4ccccc4)CCO3)o2)C1 ZINC000014200797 558636575 /nfs/dbraw/zinc/63/65/75/558636575.db2.gz AAWQWFCPUUHAOD-DLBZAZTESA-N 1 2 423.560 2.040 50 0 HEAALO O=S1(=O)CC[C@@H](Cc2nnc(SC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)o2)C1 ZINC000014200797 558636576 /nfs/dbraw/zinc/63/65/76/558636576.db2.gz AAWQWFCPUUHAOD-DLBZAZTESA-N 1 2 423.560 2.040 50 0 HEAALO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000025666329 558647146 /nfs/dbraw/zinc/64/71/46/558647146.db2.gz NWPRGEOCMNUICM-UHFFFAOYSA-N 1 2 406.486 2.298 50 0 HEAALO CC(C)CNc1cc(C(=O)NCCCn2cc[nH+]c2)cc(S(=O)(=O)N(C)C)c1 ZINC000014534794 558657560 /nfs/dbraw/zinc/65/75/60/558657560.db2.gz QJNQIBQLUUXHBD-UHFFFAOYSA-N 1 2 407.540 2.021 50 0 HEAALO Cn1cc(C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)cn1 ZINC000014540711 558659932 /nfs/dbraw/zinc/65/99/32/558659932.db2.gz RMXDIODKDIPZGR-QFIPXVFZSA-N 1 2 412.534 2.076 50 0 HEAALO Cn1cc(C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)cn1 ZINC000014540711 558659935 /nfs/dbraw/zinc/65/99/35/558659935.db2.gz RMXDIODKDIPZGR-QFIPXVFZSA-N 1 2 412.534 2.076 50 0 HEAALO C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000026386067 558660135 /nfs/dbraw/zinc/66/01/35/558660135.db2.gz USTCVBGANUGIPD-KRWDZBQOSA-N 1 2 421.505 2.402 50 0 HEAALO Cc1ccc(C(=O)NCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000026539863 558662736 /nfs/dbraw/zinc/66/27/36/558662736.db2.gz ORBDGOSHEITXAX-UHFFFAOYSA-N 1 2 409.486 2.106 50 0 HEAALO CC[C@@H](C)NC(=O)C[NH+]1CCN(c2nc(C)nc3sc(C(=O)OC)c(C)c32)CC1 ZINC000029532014 558716527 /nfs/dbraw/zinc/71/65/27/558716527.db2.gz IZTUOMGVUZHCIR-GFCCVEGCSA-N 1 2 419.551 2.131 50 0 HEAALO O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000072303423 558756015 /nfs/dbraw/zinc/75/60/15/558756015.db2.gz LPOSHOOILPGRAI-FUHWJXTLSA-N 1 2 420.510 2.233 50 0 HEAALO O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000072303423 558756017 /nfs/dbraw/zinc/75/60/17/558756017.db2.gz LPOSHOOILPGRAI-FUHWJXTLSA-N 1 2 420.510 2.233 50 0 HEAALO Cc1[nH+]c2ccccc2n1CCCNC(=O)COC1CN(C(=O)OC(C)(C)C)C1 ZINC000072311842 558796082 /nfs/dbraw/zinc/79/60/82/558796082.db2.gz CKMWQJMDBCZVJG-UHFFFAOYSA-N 1 2 402.495 2.487 50 0 HEAALO O=C(Nc1ccccc1Cl)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038528118 558811771 /nfs/dbraw/zinc/81/17/71/558811771.db2.gz WQTDLYSETDVXEE-UHFFFAOYSA-N 1 2 402.886 2.321 50 0 HEAALO O=C(Nc1ccccc1Cl)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038528118 558811773 /nfs/dbraw/zinc/81/17/73/558811773.db2.gz WQTDLYSETDVXEE-UHFFFAOYSA-N 1 2 402.886 2.321 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)cc1 ZINC000038530901 558812424 /nfs/dbraw/zinc/81/24/24/558812424.db2.gz HJOBJXXPYGMWTJ-UHFFFAOYSA-N 1 2 401.536 2.286 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)cc1 ZINC000038530901 558812425 /nfs/dbraw/zinc/81/24/25/558812425.db2.gz HJOBJXXPYGMWTJ-UHFFFAOYSA-N 1 2 401.536 2.286 50 0 HEAALO Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)c1 ZINC000038530888 558812439 /nfs/dbraw/zinc/81/24/39/558812439.db2.gz DZDMRMVXYKFOIZ-UHFFFAOYSA-N 1 2 401.536 2.205 50 0 HEAALO Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)c1 ZINC000038530888 558812440 /nfs/dbraw/zinc/81/24/40/558812440.db2.gz DZDMRMVXYKFOIZ-UHFFFAOYSA-N 1 2 401.536 2.205 50 0 HEAALO CCOC(=O)CNC(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106585 558874287 /nfs/dbraw/zinc/87/42/87/558874287.db2.gz RNKIFVMUNMXJFT-UHFFFAOYSA-N 1 2 421.501 2.479 50 0 HEAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@H]1C ZINC000058169415 558907871 /nfs/dbraw/zinc/90/78/71/558907871.db2.gz AZAHREYQCIHJCR-NSHDSACASA-N 1 2 413.421 2.247 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@H]1C ZINC000058169415 558907874 /nfs/dbraw/zinc/90/78/74/558907874.db2.gz AZAHREYQCIHJCR-NSHDSACASA-N 1 2 413.421 2.247 50 0 HEAALO O=S(=O)(NCCNc1cc(N2CCCC2)nc[nH+]1)c1ccccc1C(F)(F)F ZINC000072117713 558927667 /nfs/dbraw/zinc/92/76/67/558927667.db2.gz FAILAFCLYIFFFA-UHFFFAOYSA-N 1 2 415.441 2.486 50 0 HEAALO O=S(=O)(NCCNc1cc(N2CCCC2)[nH+]cn1)c1ccccc1C(F)(F)F ZINC000072117713 558927668 /nfs/dbraw/zinc/92/76/68/558927668.db2.gz FAILAFCLYIFFFA-UHFFFAOYSA-N 1 2 415.441 2.486 50 0 HEAALO CC(C)Cc1nnc(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)s1 ZINC000072400701 558934418 /nfs/dbraw/zinc/93/44/18/558934418.db2.gz REUFQKYZHSKSNE-UHFFFAOYSA-N 1 2 424.548 2.256 50 0 HEAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC ZINC000019608267 558946658 /nfs/dbraw/zinc/94/66/58/558946658.db2.gz IIPBLFNQEXNBDV-UHFFFAOYSA-N 1 2 414.458 2.399 50 0 HEAALO Cc1[nH+]cn(-c2cc(N3CCN(C(=O)[C@H](C)Oc4ccccc4)CC3)ncn2)c1C ZINC000072441352 558981763 /nfs/dbraw/zinc/98/17/63/558981763.db2.gz PMTIGWRCOITSIF-SFHVURJKSA-N 1 2 406.490 2.395 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)[nH+]1 ZINC000077354287 559002180 /nfs/dbraw/zinc/00/21/80/559002180.db2.gz IJGVGPJGBLXBKY-WWOUZDQESA-N 1 2 420.513 2.276 50 0 HEAALO Cc1c[nH]c(CN(C)C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C[C@@]34C=C[C@@H]2O4)[nH+]1 ZINC000077555507 559009189 /nfs/dbraw/zinc/00/91/89/559009189.db2.gz GREVRFIKRFEGCU-USKVXJDGSA-N 1 2 406.486 2.280 50 0 HEAALO COc1cccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000023157850 559022537 /nfs/dbraw/zinc/02/25/37/559022537.db2.gz FAJSITFMRJGSMV-OAHLLOKOSA-N 1 2 401.492 2.100 50 0 HEAALO COc1cc(NC(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)cc(OC)c1 ZINC000082230184 559042535 /nfs/dbraw/zinc/04/25/35/559042535.db2.gz FUWBKLNPGWSOEE-UHFFFAOYSA-N 1 2 409.450 2.034 50 0 HEAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1F ZINC000023239767 559064741 /nfs/dbraw/zinc/06/47/41/559064741.db2.gz DOCIFNWARABABE-UHFFFAOYSA-N 1 2 421.494 2.164 50 0 HEAALO CC1(C)C[C@@H](C(=O)N2CCC3(CC2)c2[nH+]c[nH]c2CCN3C(=O)C2CC2)CCO1 ZINC000095518067 559084780 /nfs/dbraw/zinc/08/47/80/559084780.db2.gz MQTIQQKGDUHHKX-INIZCTEOSA-N 1 2 400.523 2.227 50 0 HEAALO Clc1nc2cc(CN3CC[NH+]([C@@H]4CCOC4)CC3)sc2c(N2CCOCC2)n1 ZINC000095698504 559088012 /nfs/dbraw/zinc/08/80/12/559088012.db2.gz CZTABRJQBMFTTE-CQSZACIVSA-N 1 2 423.970 2.088 50 0 HEAALO Clc1nc2cc(C[NH+]3CCN([C@@H]4CCOC4)CC3)sc2c(N2CCOCC2)n1 ZINC000095698504 559088013 /nfs/dbraw/zinc/08/80/13/559088013.db2.gz CZTABRJQBMFTTE-CQSZACIVSA-N 1 2 423.970 2.088 50 0 HEAALO COCCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000096280279 559108683 /nfs/dbraw/zinc/10/86/83/559108683.db2.gz DQADECKTWYDPMQ-FQEVSTJZSA-N 1 2 405.514 2.295 50 0 HEAALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1OC ZINC000100495692 559135729 /nfs/dbraw/zinc/13/57/29/559135729.db2.gz NNPBGOFBGXVKJE-FQEVSTJZSA-N 1 2 423.513 2.196 50 0 HEAALO CC(=O)N[C@@H]1CCN(C(=O)c2csc3c2CC[N@H+](Cc2c(C)noc2C)C3)C1 ZINC000426435431 559271445 /nfs/dbraw/zinc/27/14/45/559271445.db2.gz PRHNJZHFBOUQOB-OAHLLOKOSA-N 1 2 402.520 2.262 50 0 HEAALO CC(=O)N[C@@H]1CCN(C(=O)c2csc3c2CC[N@@H+](Cc2c(C)noc2C)C3)C1 ZINC000426435431 559271446 /nfs/dbraw/zinc/27/14/46/559271446.db2.gz PRHNJZHFBOUQOB-OAHLLOKOSA-N 1 2 402.520 2.262 50 0 HEAALO O=C(Cn1nc(-c2ccco2)ccc1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000061719274 559293610 /nfs/dbraw/zinc/29/36/10/559293610.db2.gz LQNLGKARCBLFRU-XBXARRHUSA-N 1 2 404.470 2.361 50 0 HEAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c32)CC1 ZINC000005219135 560544146 /nfs/dbraw/zinc/54/41/46/560544146.db2.gz CEWZTGNJLIWHLU-UHFFFAOYSA-N 1 2 417.462 2.177 50 0 HEAALO COc1cccc(NC(=O)C[NH+]2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c1 ZINC000016607175 560844349 /nfs/dbraw/zinc/84/43/49/560844349.db2.gz VOSKAMWTEHFAAJ-UHFFFAOYSA-N 1 2 422.485 2.220 50 0 HEAALO C[C@H](C(=O)Nc1cccc(F)c1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000104249844 560850061 /nfs/dbraw/zinc/85/00/61/560850061.db2.gz VAKVZHHLRGGHAF-KZNAEPCWSA-N 1 2 404.530 2.275 50 0 HEAALO COc1ccc(OC)c2c1C[N@H+](C[C@@H](O)COc1cccc(C(C)=O)c1)C[C@@H]2O ZINC000105647680 560876621 /nfs/dbraw/zinc/87/66/21/560876621.db2.gz VKHDSJUQOZRMLQ-APWZRJJASA-N 1 2 401.459 2.195 50 0 HEAALO COc1ccc(OC)c2c1C[N@@H+](C[C@@H](O)COc1cccc(C(C)=O)c1)C[C@@H]2O ZINC000105647680 560876623 /nfs/dbraw/zinc/87/66/23/560876623.db2.gz VKHDSJUQOZRMLQ-APWZRJJASA-N 1 2 401.459 2.195 50 0 HEAALO Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CC[NH+](Cc4ccco4)CC3)c12 ZINC000036619417 560882203 /nfs/dbraw/zinc/88/22/03/560882203.db2.gz JCFMMNBIQNFQFA-UHFFFAOYSA-N 1 2 406.446 2.483 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)CCCN2C(=O)c1ccccc1F ZINC000046079107 568427785 /nfs/dbraw/zinc/42/77/85/568427785.db2.gz DZNGLAPXPDPYGD-UHFFFAOYSA-N 1 2 411.477 2.481 50 0 HEAALO Cc1ccc2[nH]c3c(c(=O)c2c1)C[N@H+](CC(=O)NCc1ccc2c(c1)OCO2)CC3 ZINC000048987734 568444041 /nfs/dbraw/zinc/44/40/41/568444041.db2.gz GIHKERVUOXQJKU-UHFFFAOYSA-N 1 2 405.454 2.240 50 0 HEAALO Cc1ccc2[nH]c3c(c(=O)c2c1)C[N@@H+](CC(=O)NCc1ccc2c(c1)OCO2)CC3 ZINC000048987734 568444042 /nfs/dbraw/zinc/44/40/42/568444042.db2.gz GIHKERVUOXQJKU-UHFFFAOYSA-N 1 2 405.454 2.240 50 0 HEAALO Cc1nn(CCCC(=O)NCC[NH+]2CCOCC2)c(=O)c2c3ccccc3sc21 ZINC000020467131 568610496 /nfs/dbraw/zinc/61/04/96/568610496.db2.gz YBVYQOTYUDWINE-UHFFFAOYSA-N 1 2 414.531 2.148 50 0 HEAALO Cn1nc(C(=O)NCC[N@H+](C)Cc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2 ZINC000020488571 568613709 /nfs/dbraw/zinc/61/37/09/568613709.db2.gz CFJWPXTYRKKYOA-UHFFFAOYSA-N 1 2 424.526 2.236 50 0 HEAALO Cn1nc(C(=O)NCC[N@@H+](C)Cc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2 ZINC000020488571 568613713 /nfs/dbraw/zinc/61/37/13/568613713.db2.gz CFJWPXTYRKKYOA-UHFFFAOYSA-N 1 2 424.526 2.236 50 0 HEAALO COc1cccc(C(=O)NC2CC[NH+]([C@@H](C)C(=O)Nc3c(C)nn(C)c3C)CC2)c1 ZINC000040091304 568615929 /nfs/dbraw/zinc/61/59/29/568615929.db2.gz CWZQFXDHIVPVRI-INIZCTEOSA-N 1 2 413.522 2.267 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)CC1 ZINC000095482541 568634714 /nfs/dbraw/zinc/63/47/14/568634714.db2.gz VDUOLFRGESWSHR-UHFFFAOYSA-N 1 2 407.923 2.206 50 0 HEAALO C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@@H]1C ZINC000095972918 568671839 /nfs/dbraw/zinc/67/18/39/568671839.db2.gz MZILWNVLNITXMG-WDEREUQCSA-N 1 2 411.749 2.178 50 0 HEAALO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@@H]1C ZINC000095972918 568671841 /nfs/dbraw/zinc/67/18/41/568671841.db2.gz MZILWNVLNITXMG-WDEREUQCSA-N 1 2 411.749 2.178 50 0 HEAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000021847490 568754760 /nfs/dbraw/zinc/75/47/60/568754760.db2.gz VPGUMFVHCAMXJY-UHFFFAOYSA-N 1 2 413.474 2.189 50 0 HEAALO Cc1cc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c2ccccc2n1 ZINC000056997756 568822769 /nfs/dbraw/zinc/82/27/69/568822769.db2.gz INNMISMRABDMNL-UHFFFAOYSA-N 1 2 417.513 2.420 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)c3ccc(F)cc3)nc2)CC1 ZINC000012545385 568850214 /nfs/dbraw/zinc/85/02/14/568850214.db2.gz LURBFGHSHPSKMA-UHFFFAOYSA-N 1 2 409.508 2.132 50 0 HEAALO Cc1nc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)co1 ZINC000299802084 568876677 /nfs/dbraw/zinc/87/66/77/568876677.db2.gz WOPOPAYCQLUCGE-HXUWFJFHSA-N 1 2 403.454 2.393 50 0 HEAALO O=C(Nc1ccccc1OCC[NH+]1CCOCC1)[C@H]1CCCN(c2ncccn2)C1 ZINC000263588341 568883683 /nfs/dbraw/zinc/88/36/83/568883683.db2.gz SBIQCZYYXQMFEC-SFHVURJKSA-N 1 2 411.506 2.043 50 0 HEAALO Cc1cccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1C ZINC000058157866 568893681 /nfs/dbraw/zinc/89/36/81/568893681.db2.gz XXVZUZPFBJYFQM-QGZVFWFLSA-N 1 2 416.547 2.100 50 0 HEAALO CCOC(=O)C1=C(C[N@H+](CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@@H]1CC ZINC000031173734 568917148 /nfs/dbraw/zinc/91/71/48/568917148.db2.gz BIUHEPAKNXWRLX-HUUCEWRRSA-N 1 2 403.479 2.057 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+](CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@@H]1CC ZINC000031173734 568917149 /nfs/dbraw/zinc/91/71/49/568917149.db2.gz BIUHEPAKNXWRLX-HUUCEWRRSA-N 1 2 403.479 2.057 50 0 HEAALO CCCn1c2ccccc2n(CC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c1=O ZINC000032250984 568941107 /nfs/dbraw/zinc/94/11/07/568941107.db2.gz GYOFRYWNZYXNNW-FQEVSTJZSA-N 1 2 422.529 2.230 50 0 HEAALO CCCn1c2ccccc2n(CC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c1=O ZINC000032250984 568941109 /nfs/dbraw/zinc/94/11/09/568941109.db2.gz GYOFRYWNZYXNNW-FQEVSTJZSA-N 1 2 422.529 2.230 50 0 HEAALO CCC(=O)N1c2ccccc2C[C@@H]1C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000059552633 568959610 /nfs/dbraw/zinc/95/96/10/568959610.db2.gz PAIZIRDZJIUUIM-JOCHJYFZSA-N 1 2 424.520 2.432 50 0 HEAALO C[C@H]1CSc2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2NC1=O ZINC000015731105 568980918 /nfs/dbraw/zinc/98/09/18/568980918.db2.gz LQOPYJQWVUIQHU-AWEZNQCLSA-N 1 2 418.544 2.273 50 0 HEAALO O=C(Cn1c(=O)oc2ccccc21)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000015736490 568985598 /nfs/dbraw/zinc/98/55/98/568985598.db2.gz BCFWBIOOUKRWOE-UHFFFAOYSA-N 1 2 415.877 2.471 50 0 HEAALO COc1ccc(CNC(=O)N2CCCSC[C@H]2C[NH+]2CCOCC2)cc1OC ZINC000090609192 569042448 /nfs/dbraw/zinc/04/24/48/569042448.db2.gz XLBDNKXBFHHDTM-QGZVFWFLSA-N 1 2 409.552 2.053 50 0 HEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCC1)C1(c2ccccc2)CCOCC1 ZINC000035590547 569045484 /nfs/dbraw/zinc/04/54/84/569045484.db2.gz ZRYILOKIHOXFJE-UHFFFAOYSA-N 1 2 420.517 2.291 50 0 HEAALO Cc1ccc(C(=O)NCC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1C ZINC000013013530 569050905 /nfs/dbraw/zinc/05/09/05/569050905.db2.gz HSJPZLUFDBEXEJ-SFHVURJKSA-N 1 2 401.532 2.284 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N[C@H]3CCC(=O)N(C)C3)csc2C1 ZINC000426544916 569073386 /nfs/dbraw/zinc/07/33/86/569073386.db2.gz DUOCAPZDBFTTQQ-AWEZNQCLSA-N 1 2 402.520 2.262 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N[C@H]3CCC(=O)N(C)C3)csc2C1 ZINC000426544916 569073387 /nfs/dbraw/zinc/07/33/87/569073387.db2.gz DUOCAPZDBFTTQQ-AWEZNQCLSA-N 1 2 402.520 2.262 50 0 HEAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(C)(C)C ZINC000036156588 569101646 /nfs/dbraw/zinc/10/16/46/569101646.db2.gz SWBFURFZBIYLCY-CQSZACIVSA-N 1 2 423.579 2.488 50 0 HEAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(C)(C)C ZINC000036156588 569101648 /nfs/dbraw/zinc/10/16/48/569101648.db2.gz SWBFURFZBIYLCY-CQSZACIVSA-N 1 2 423.579 2.488 50 0 HEAALO CC(C)COC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169679719 569126872 /nfs/dbraw/zinc/12/68/72/569126872.db2.gz IDPLMIGKWMASKW-FCHUYYIVSA-N 1 2 422.541 2.412 50 0 HEAALO CC(C)COC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169679719 569126873 /nfs/dbraw/zinc/12/68/73/569126873.db2.gz IDPLMIGKWMASKW-FCHUYYIVSA-N 1 2 422.541 2.412 50 0 HEAALO Cn1cc(CC[NH+]2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2cccnc21 ZINC000065164753 569189399 /nfs/dbraw/zinc/18/93/99/569189399.db2.gz OWXBQZHHCBVOMU-UHFFFAOYSA-N 1 2 420.485 2.401 50 0 HEAALO COc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)c(Cl)c1 ZINC000065212894 569197493 /nfs/dbraw/zinc/19/74/93/569197493.db2.gz TZSDAVAFDKFTTO-HNNXBMFYSA-N 1 2 416.909 2.140 50 0 HEAALO O=C(NCc1ccc(Cl)cc1)C1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000065237222 569202647 /nfs/dbraw/zinc/20/26/47/569202647.db2.gz VNUMPIQRNOCCIT-UHFFFAOYSA-N 1 2 415.925 2.499 50 0 HEAALO O=C(NCc1ccc(Cl)cc1)C1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000065237222 569202649 /nfs/dbraw/zinc/20/26/49/569202649.db2.gz VNUMPIQRNOCCIT-UHFFFAOYSA-N 1 2 415.925 2.499 50 0 HEAALO COc1cccc(CNC(=O)c2cn(-c3cc(N4CCSCC4)[nH+]cn3)cn2)c1 ZINC000065239993 569203579 /nfs/dbraw/zinc/20/35/79/569203579.db2.gz AQNRPGODWAMQSW-UHFFFAOYSA-N 1 2 410.503 2.154 50 0 HEAALO CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ncccn4)CC3)C2)nc[nH+]1 ZINC000065244951 569205014 /nfs/dbraw/zinc/20/50/14/569205014.db2.gz YFXNETRJSIPFQA-SFHVURJKSA-N 1 2 424.553 2.044 50 0 HEAALO CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ncccn4)CC3)C2)[nH+]cn1 ZINC000065244951 569205016 /nfs/dbraw/zinc/20/50/16/569205016.db2.gz YFXNETRJSIPFQA-SFHVURJKSA-N 1 2 424.553 2.044 50 0 HEAALO O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065246329 569205557 /nfs/dbraw/zinc/20/55/57/569205557.db2.gz IHCRTQGKWKWRMC-UHFFFAOYSA-N 1 2 401.448 2.113 50 0 HEAALO COc1ccc(CC(=O)N2CCN(C3=NC=CN4C3=[NH+]C[C@@H]4C)CC2)cc1Cl ZINC000065261097 569209675 /nfs/dbraw/zinc/20/96/75/569209675.db2.gz KXIMOIRNDXHKJN-AWEZNQCLSA-N 1 2 401.898 2.021 50 0 HEAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000065547345 569234760 /nfs/dbraw/zinc/23/47/60/569234760.db2.gz HQBWAVKCOLNOQU-FQEVSTJZSA-N 1 2 417.531 2.086 50 0 HEAALO COC(=O)c1cc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc(C(=O)OC)c1 ZINC000054529733 569288735 /nfs/dbraw/zinc/28/87/35/569288735.db2.gz RXLXWBQADGHALE-UHFFFAOYSA-N 1 2 411.458 2.021 50 0 HEAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cccnc1O[C@@H]1CCSC1 ZINC000252479604 569288858 /nfs/dbraw/zinc/28/88/58/569288858.db2.gz BIKYLRAXGHWKCQ-MRXNPFEDSA-N 1 2 400.504 2.128 50 0 HEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2cccc(N3CCNC3=O)c2)cc1 ZINC000040105291 571165959 /nfs/dbraw/zinc/16/59/59/571165959.db2.gz UFAUCVWLRNXGJN-NRFANRHFSA-N 1 2 408.502 2.328 50 0 HEAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(NC(=O)c2ccccn2)cc1 ZINC000040116007 571173717 /nfs/dbraw/zinc/17/37/17/571173717.db2.gz AIYFOHAVCSHLOB-UHFFFAOYSA-N 1 2 417.469 2.496 50 0 HEAALO C[C@@H]1CN(c2ccc(CNC(=O)CCS(=O)(=O)C3CCCC3)c[nH+]2)C[C@H](C)O1 ZINC000040142187 571193022 /nfs/dbraw/zinc/19/30/22/571193022.db2.gz FEDUXWYVPYBJTD-IYBDPMFKSA-N 1 2 409.552 2.059 50 0 HEAALO O=C(C[N@@H+]1CCC[C@@H](C(=O)Nc2nncs2)C1)Nc1ccnn1C1CCCC1 ZINC000040151471 571199392 /nfs/dbraw/zinc/19/93/92/571199392.db2.gz KBIHHUQOQDCGPK-CYBMUJFWSA-N 1 2 403.512 2.139 50 0 HEAALO O=C(C[N@H+]1CCC[C@@H](C(=O)Nc2nncs2)C1)Nc1ccnn1C1CCCC1 ZINC000040151471 571199393 /nfs/dbraw/zinc/19/93/93/571199393.db2.gz KBIHHUQOQDCGPK-CYBMUJFWSA-N 1 2 403.512 2.139 50 0 HEAALO Cc1cc(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 ZINC000009050174 571216068 /nfs/dbraw/zinc/21/60/68/571216068.db2.gz PBQBBMBSEVZZJE-CYBMUJFWSA-N 1 2 400.435 2.389 50 0 HEAALO CC1=[NH+]N(C(C)C)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 ZINC000009059749 571217200 /nfs/dbraw/zinc/21/72/00/571217200.db2.gz JYKSLZSOOWMXJQ-UHFFFAOYSA-N 1 2 400.870 2.203 50 0 HEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1 ZINC000009526809 571265982 /nfs/dbraw/zinc/26/59/82/571265982.db2.gz YBDGJTNYUZOIIR-UHFFFAOYSA-N 1 2 410.449 2.184 50 0 biogenic HEAALO Cc1ccc(CNC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1 ZINC000009526744 571266001 /nfs/dbraw/zinc/26/60/01/571266001.db2.gz GMCMEHOXBHQZNO-UHFFFAOYSA-N 1 2 404.514 2.331 50 0 HEAALO Cc1cc(N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000008156034 132327969 /nfs/dbraw/zinc/32/79/69/132327969.db2.gz MSDDZWKVRJZPIF-UHFFFAOYSA-N 1 2 400.527 2.243 50 0 HEAALO COC(=O)c1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1 ZINC000012788473 132367313 /nfs/dbraw/zinc/36/73/13/132367313.db2.gz CWIKFUCXKYDQKT-UHFFFAOYSA-N 1 2 418.519 2.206 50 0 HEAALO COc1cc(CC(=O)N(CC[NH+]2CCOCC2)C2CCCC2)cc(OC)c1OC ZINC000032817459 522314715 /nfs/dbraw/zinc/31/47/15/522314715.db2.gz ZOSPROZPVWUXAM-UHFFFAOYSA-N 1 2 406.523 2.358 50 0 HEAALO CCc1nn2c(nnc3c2ccn(N2CC[NH+](C)CC2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040395912 522713705 /nfs/dbraw/zinc/71/37/05/522713705.db2.gz ZTBOMHUOBBBFFU-UHFFFAOYSA-N 1 2 423.908 2.205 50 0 HEAALO Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000032722549 525957567 /nfs/dbraw/zinc/95/75/67/525957567.db2.gz SLZJPPWWXNXYNA-RIYZIHGNSA-N 1 2 419.572 2.291 50 0 HEAALO Cc1cc(Br)c(Nc2nc(NN)[nH+]c(N3CCOCC3)n2)cc1Cl ZINC000000854408 526153393 /nfs/dbraw/zinc/15/33/93/526153393.db2.gz NAJJVKJCDRJEIQ-UHFFFAOYSA-N 1 2 414.695 2.462 50 0 HEAALO CC[NH+]1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1 ZINC000022628398 557271816 /nfs/dbraw/zinc/27/18/16/557271816.db2.gz XLEANITUIALLHW-UHFFFAOYSA-N 1 2 424.545 2.391 50 0 HEAALO O=C1C[C@H]([NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)C(=O)N1Cc1ccccc1 ZINC000006492160 557705259 /nfs/dbraw/zinc/70/52/59/557705259.db2.gz AAAWRDCWFBVNLC-FQEVSTJZSA-N 1 2 404.470 2.294 50 0 HEAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(F)c(F)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854629 557842117 /nfs/dbraw/zinc/84/21/17/557842117.db2.gz NMFZMIUWTHKKOO-INIZCTEOSA-N 1 2 423.489 2.036 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F ZINC000019774343 558280805 /nfs/dbraw/zinc/28/08/05/558280805.db2.gz HKESEKJNHUPUPP-UHFFFAOYSA-N 1 2 409.368 2.070 50 0 HEAALO CCCc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2CCCc2ccccc2)n[nH]1 ZINC000011819866 558283071 /nfs/dbraw/zinc/28/30/71/558283071.db2.gz NZUIQMZZPMQVRN-OAQYLSRUSA-N 1 2 411.550 2.144 50 0 HEAALO CCCc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2CCCc2ccccc2)n[nH]1 ZINC000011819866 558283073 /nfs/dbraw/zinc/28/30/73/558283073.db2.gz NZUIQMZZPMQVRN-OAQYLSRUSA-N 1 2 411.550 2.144 50 0 HEAALO CC1CC[NH+](Cc2nnnn2CC(=O)NCCc2cccc(C(F)(F)F)c2)CC1 ZINC000011956144 558303624 /nfs/dbraw/zinc/30/36/24/558303624.db2.gz YXQRNNDASGNAHV-UHFFFAOYSA-N 1 2 410.444 2.283 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 ZINC000019894383 558303657 /nfs/dbraw/zinc/30/36/57/558303657.db2.gz ZGACTIZPZZGAQG-WFASDCNBSA-N 1 2 413.400 2.198 50 0 HEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 ZINC000019894385 558303710 /nfs/dbraw/zinc/30/37/10/558303710.db2.gz ZGACTIZPZZGAQG-DOMZBBRYSA-N 1 2 413.400 2.198 50 0 HEAALO CCC(NCCC[NH+](CC)CC)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000020266245 558352767 /nfs/dbraw/zinc/35/27/67/558352767.db2.gz CHTBJXGEVZGUHL-ISLYRVAYSA-N 1 2 402.495 2.264 50 0 HEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccccc3)C2C(=O)OCC)CC1 ZINC000020283368 558353570 /nfs/dbraw/zinc/35/35/70/558353570.db2.gz AGWLPAJCRKBNEH-IBGZPJMESA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000020283368 558353573 /nfs/dbraw/zinc/35/35/73/558353573.db2.gz AGWLPAJCRKBNEH-IBGZPJMESA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccccc3)C2C(=O)OCC)CC1 ZINC000020283363 558353585 /nfs/dbraw/zinc/35/35/85/558353585.db2.gz AGWLPAJCRKBNEH-LJQANCHMSA-N 1 2 415.490 2.133 50 0 HEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000020283363 558353588 /nfs/dbraw/zinc/35/35/88/558353588.db2.gz AGWLPAJCRKBNEH-LJQANCHMSA-N 1 2 415.490 2.133 50 0 HEAALO CC[C@@H](CO)Nc1nc2nnnn2c2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000020533196 558384266 /nfs/dbraw/zinc/38/42/66/558384266.db2.gz QTHMATYTVUYBNT-AWEZNQCLSA-N 1 2 409.519 2.475 50 0 HEAALO CC[C@@H](CO)Nc1nc2nnnn2c2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000020533196 558384269 /nfs/dbraw/zinc/38/42/69/558384269.db2.gz QTHMATYTVUYBNT-AWEZNQCLSA-N 1 2 409.519 2.475 50 0 HEAALO CC1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CC[NH+](CCO)CC3)cc1O2 ZINC000020647141 558397152 /nfs/dbraw/zinc/39/71/52/558397152.db2.gz PEIUWWFQRPNYJB-UHFFFAOYSA-N 1 2 416.518 2.116 50 0 HEAALO CCc1c(C(=O)NCCC[NH+]2CCOCC2)c(=O)cc(C)n1Cc1cccs1 ZINC000020774828 558411877 /nfs/dbraw/zinc/41/18/77/558411877.db2.gz SVASMAYOMXCLBM-UHFFFAOYSA-N 1 2 403.548 2.281 50 0 HEAALO CCCc1c(C(=O)N2CC[NH+](C)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 ZINC000020997697 558427002 /nfs/dbraw/zinc/42/70/02/558427002.db2.gz XZMZHBOAQUTWNT-UHFFFAOYSA-N 1 2 411.502 2.274 50 0 HEAALO COc1cc(C[N@@H+]2Cc3ccccc3C[C@@H]2C(=O)N2CCC(C(N)=O)CC2)ccc1O ZINC000012628160 558440571 /nfs/dbraw/zinc/44/05/71/558440571.db2.gz ZVWBDGJNFQTNNZ-HXUWFJFHSA-N 1 2 423.513 2.052 50 0 HEAALO COc1cc(C[N@H+]2Cc3ccccc3C[C@@H]2C(=O)N2CCC(C(N)=O)CC2)ccc1O ZINC000012628160 558440574 /nfs/dbraw/zinc/44/05/74/558440574.db2.gz ZVWBDGJNFQTNNZ-HXUWFJFHSA-N 1 2 423.513 2.052 50 0 HEAALO O=C(CN1CC[NH+](Cc2ccccn2)CC1)NCc1ccccc1OC(F)(F)F ZINC000022134237 558464263 /nfs/dbraw/zinc/46/42/63/558464263.db2.gz JFNQSJPWHJBIKR-UHFFFAOYSA-N 1 2 408.424 2.414 50 0 HEAALO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2nn(C)c(C(F)(F)F)c2Cl)CC1 ZINC000022468259 558491106 /nfs/dbraw/zinc/49/11/06/558491106.db2.gz KRZYGIZUHXUOOI-UHFFFAOYSA-N 1 2 418.851 2.401 50 0 HEAALO C[C@@H]1C[NH+](CCNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)C[C@@H](C)O1 ZINC000022612091 558502145 /nfs/dbraw/zinc/50/21/45/558502145.db2.gz DHZJJVIEPUPUQM-IAGOWNOFSA-N 1 2 406.486 2.225 50 0 HEAALO C[C@@H](C(=O)NCc1ccc(F)cc1)[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000022913100 558519999 /nfs/dbraw/zinc/51/99/99/558519999.db2.gz SNYMRJUDYVVLLP-INIZCTEOSA-N 1 2 416.472 2.226 50 0 HEAALO COc1cc(C[N@@H+]2CCN(Cc3ccc4nonc4c3)C[C@@H]2CCO)cc(OC)c1 ZINC000022920182 558522510 /nfs/dbraw/zinc/52/25/10/558522510.db2.gz STHLVWBOATWUEO-SFHVURJKSA-N 1 2 412.490 2.309 50 0 HEAALO COc1cc(C[N@H+]2CCN(Cc3ccc4nonc4c3)C[C@@H]2CCO)cc(OC)c1 ZINC000022920182 558522514 /nfs/dbraw/zinc/52/25/14/558522514.db2.gz STHLVWBOATWUEO-SFHVURJKSA-N 1 2 412.490 2.309 50 0 HEAALO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1 ZINC000022929590 558523717 /nfs/dbraw/zinc/52/37/17/558523717.db2.gz UBSKPXNESAOLGR-UFYCRDLUSA-N 1 2 400.567 2.444 50 0 HEAALO Cc1ccc(C)c(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1 ZINC000022932309 558524715 /nfs/dbraw/zinc/52/47/15/558524715.db2.gz CHMYIDMMRHRRIJ-KDURUIRLSA-N 1 2 400.567 2.364 50 0 HEAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3c(F)cccc3F)CC2)C1 ZINC000022932782 558524963 /nfs/dbraw/zinc/52/49/63/558524963.db2.gz MLCTWJWUWOUFND-HZPDHXFCSA-N 1 2 408.493 2.025 50 0 HEAALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022935112 558526028 /nfs/dbraw/zinc/52/60/28/558526028.db2.gz HBDVPNWAEUUGEF-HNNXBMFYSA-N 1 2 412.456 2.272 50 0 HEAALO O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023053619 558531974 /nfs/dbraw/zinc/53/19/74/558531974.db2.gz JWEFVHDHBKNBDP-UHFFFAOYSA-N 1 2 421.497 2.286 50 0 HEAALO O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NCC[NH+]1CCOCC1 ZINC000013557468 558540273 /nfs/dbraw/zinc/54/02/73/558540273.db2.gz XBZSUKWWSDICRT-UHFFFAOYSA-N 1 2 420.893 2.152 50 0 HEAALO CCOC(=O)C1CC[NH+](Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)CC1 ZINC000023751011 558573833 /nfs/dbraw/zinc/57/38/33/558573833.db2.gz WBZWWZSAZYKDJY-UHFFFAOYSA-N 1 2 422.551 2.082 50 0 HEAALO Cn1cnnc1C1CC[NH+](CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)CC1 ZINC000024656840 558606377 /nfs/dbraw/zinc/60/63/77/558606377.db2.gz OUUPJCNSSMNECX-QFIPXVFZSA-N 1 2 408.506 2.126 50 0 HEAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000024970610 558623059 /nfs/dbraw/zinc/62/30/59/558623059.db2.gz NUWGKSKERJGRHE-UHFFFAOYSA-N 1 2 401.960 2.417 50 0 HEAALO COc1ccc(C[N@@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)c(F)c1 ZINC000014883411 558676941 /nfs/dbraw/zinc/67/69/41/558676941.db2.gz AJZIMLRBQPZJAD-XLIONFOSSA-N 1 2 416.501 2.475 50 0 HEAALO COc1ccc(C[N@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)c(F)c1 ZINC000014883411 558676943 /nfs/dbraw/zinc/67/69/43/558676943.db2.gz AJZIMLRBQPZJAD-XLIONFOSSA-N 1 2 416.501 2.475 50 0 HEAALO CN(CCCC(=O)Nc1nc2c(s1)C[N@H+](C)CC2)S(=O)(=O)c1cccs1 ZINC000027988698 558687544 /nfs/dbraw/zinc/68/75/44/558687544.db2.gz GKEVDMSPADHTNR-UHFFFAOYSA-N 1 2 414.578 2.232 50 0 HEAALO CN(CCCC(=O)Nc1nc2c(s1)C[N@@H+](C)CC2)S(=O)(=O)c1cccs1 ZINC000027988698 558687548 /nfs/dbraw/zinc/68/75/48/558687548.db2.gz GKEVDMSPADHTNR-UHFFFAOYSA-N 1 2 414.578 2.232 50 0 HEAALO Cc1nn(C)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCOCC2)c1Cl ZINC000012950412 558690086 /nfs/dbraw/zinc/69/00/86/558690086.db2.gz GMJXUHNNYUIDQC-UHFFFAOYSA-N 1 2 402.886 2.316 50 0 HEAALO CCn1cc[nH+]c1CN1CCN(C(=O)c2nnn(-c3ccc(C)cc3)c2C)C[C@@H]1C ZINC000072281487 558706464 /nfs/dbraw/zinc/70/64/64/558706464.db2.gz RLGVXSRNRKVGDQ-KRWDZBQOSA-N 1 2 407.522 2.447 50 0 HEAALO C[C@H](C(=O)NC(=O)NCC(F)(F)F)[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000030155202 558727549 /nfs/dbraw/zinc/72/75/49/558727549.db2.gz WPDOJBQHPRMNLA-LLVKDONJSA-N 1 2 424.826 2.373 50 0 HEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)CN2c3ccccc3OCCC2=O)cc1 ZINC000030537883 558731976 /nfs/dbraw/zinc/73/19/76/558731976.db2.gz RGFRXDDXJYGKEA-FQEVSTJZSA-N 1 2 423.513 2.300 50 0 HEAALO CCOc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414862 558739296 /nfs/dbraw/zinc/73/92/96/558739296.db2.gz WBWIIMXLPVSXEP-SFHVURJKSA-N 1 2 409.446 2.376 50 0 biogenic HEAALO CCOc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414862 558739298 /nfs/dbraw/zinc/73/92/98/558739298.db2.gz WBWIIMXLPVSXEP-SFHVURJKSA-N 1 2 409.446 2.376 50 0 biogenic HEAALO C[C@@H]1C[NH+]=C(N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)S1 ZINC000072298011 558750426 /nfs/dbraw/zinc/75/04/26/558750426.db2.gz FQIFQXYKMQCYMU-MRXNPFEDSA-N 1 2 413.547 2.039 50 0 HEAALO CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000035565469 558793663 /nfs/dbraw/zinc/79/36/63/558793663.db2.gz WQZXBRYPBXDSRC-UHFFFAOYSA-N 1 2 403.504 2.274 50 0 HEAALO COc1ccccc1N1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000022976820 558810326 /nfs/dbraw/zinc/81/03/26/558810326.db2.gz FEVWHGWYZRDIAT-UHFFFAOYSA-N 1 2 409.538 2.407 50 0 HEAALO COc1ccccc1N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000022976820 558810328 /nfs/dbraw/zinc/81/03/28/558810328.db2.gz FEVWHGWYZRDIAT-UHFFFAOYSA-N 1 2 409.538 2.407 50 0 HEAALO O=C(c1ccc(Br)o1)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000038530463 558812241 /nfs/dbraw/zinc/81/22/41/558812241.db2.gz FZXGUXNHUJIELB-UHFFFAOYSA-N 1 2 406.284 2.395 50 0 HEAALO O=C(c1ccc(Br)o1)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000038530463 558812243 /nfs/dbraw/zinc/81/22/43/558812243.db2.gz FZXGUXNHUJIELB-UHFFFAOYSA-N 1 2 406.284 2.395 50 0 HEAALO O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000038530855 558812521 /nfs/dbraw/zinc/81/25/21/558812521.db2.gz VPKDRNLKRPSRRM-UHFFFAOYSA-N 1 2 407.927 2.241 50 0 HEAALO O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000038530855 558812523 /nfs/dbraw/zinc/81/25/23/558812523.db2.gz VPKDRNLKRPSRRM-UHFFFAOYSA-N 1 2 407.927 2.241 50 0 HEAALO Cc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)s1 ZINC000033022560 558837702 /nfs/dbraw/zinc/83/77/02/558837702.db2.gz HHHKVZGTFZONLV-UHFFFAOYSA-N 1 2 408.487 2.456 50 0 HEAALO COc1cc(CN2CC[NH+](Cc3cc4c(c(OC)c3)OCO4)CC2)cc2c1OCO2 ZINC000019369744 558878088 /nfs/dbraw/zinc/87/80/88/558878088.db2.gz QGNIHROPAJSDKP-UHFFFAOYSA-N 1 2 414.458 2.479 50 0 biogenic HEAALO O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000058312933 558919042 /nfs/dbraw/zinc/91/90/42/558919042.db2.gz GZPQSGRWMKCKEM-UXHICEINSA-N 1 2 403.548 2.258 50 0 HEAALO Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)c1 ZINC000072117551 558927444 /nfs/dbraw/zinc/92/74/44/558927444.db2.gz CXYDELLMPSFSBY-UHFFFAOYSA-N 1 2 412.519 2.098 50 0 HEAALO O=C(CCC(=O)N1CCO[C@H](c2ccccc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000061720690 558946445 /nfs/dbraw/zinc/94/64/45/558946445.db2.gz LZGNZABPTBKASA-FQEVSTJZSA-N 1 2 408.502 2.111 50 0 HEAALO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1NC(C)=O ZINC000065363668 558974820 /nfs/dbraw/zinc/97/48/20/558974820.db2.gz BMHICEGVZXBGKE-UHFFFAOYSA-N 1 2 400.460 2.318 50 0 HEAALO O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccnc1 ZINC000065364123 558975123 /nfs/dbraw/zinc/97/51/23/558975123.db2.gz WCGBXNFLLISZJB-OAQYLSRUSA-N 1 2 415.497 2.167 50 0 HEAALO Cc1[nH+]cn(-c2cc(N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)ncn2)c1C ZINC000072441349 558981716 /nfs/dbraw/zinc/98/17/16/558981716.db2.gz PMTIGWRCOITSIF-GOSISDBHSA-N 1 2 406.490 2.395 50 0 HEAALO CCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)CCc1scnc1C)CC2 ZINC000095503855 559082698 /nfs/dbraw/zinc/08/26/98/559082698.db2.gz ZSDDAQDPTVVIMF-UHFFFAOYSA-N 1 2 401.536 2.420 50 0 HEAALO O=C(C1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1)N1CCCC1 ZINC000101327539 559146473 /nfs/dbraw/zinc/14/64/73/559146473.db2.gz CLKHZCYDMRGROS-KRWDZBQOSA-N 1 2 407.873 2.445 50 0 HEAALO CS(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000004912774 559204046 /nfs/dbraw/zinc/20/40/46/559204046.db2.gz ISSFRTABZWOZTJ-UHFFFAOYSA-N 1 2 405.307 2.162 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@H+]3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930181 559209170 /nfs/dbraw/zinc/20/91/70/559209170.db2.gz JMGIOHUQUPHXKR-INIZCTEOSA-N 1 2 409.534 2.331 50 0 HEAALO Cc1ccc(C)c(Cn2c(C[N@@H+]3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930181 559209171 /nfs/dbraw/zinc/20/91/71/559209171.db2.gz JMGIOHUQUPHXKR-INIZCTEOSA-N 1 2 409.534 2.331 50 0 HEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c32)C1 ZINC000005143107 559252077 /nfs/dbraw/zinc/25/20/77/559252077.db2.gz LWSUMVPTRTXSMU-CYBMUJFWSA-N 1 2 417.462 2.177 50 0 HEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c32)C1 ZINC000005143107 559252078 /nfs/dbraw/zinc/25/20/78/559252078.db2.gz LWSUMVPTRTXSMU-CYBMUJFWSA-N 1 2 417.462 2.177 50 0 HEAALO CNC(=O)NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000005362624 560571845 /nfs/dbraw/zinc/57/18/45/560571845.db2.gz FEFCRKXDLZGSJN-ZDUSSCGKSA-N 1 2 420.514 2.329 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000104079265 560847959 /nfs/dbraw/zinc/84/79/59/560847959.db2.gz OERSRGYSEPJQEZ-YRPNKDGESA-N 1 2 404.422 2.384 50 0 HEAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000104079265 560847961 /nfs/dbraw/zinc/84/79/61/560847961.db2.gz OERSRGYSEPJQEZ-YRPNKDGESA-N 1 2 404.422 2.384 50 0 HEAALO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@H]2CCCO2)c1 ZINC000104725644 560853139 /nfs/dbraw/zinc/85/31/39/560853139.db2.gz PYZHFJIARPFHKA-FCHUYYIVSA-N 1 2 423.513 2.435 50 0 HEAALO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@H]2CCCO2)c1 ZINC000104725644 560853140 /nfs/dbraw/zinc/85/31/40/560853140.db2.gz PYZHFJIARPFHKA-FCHUYYIVSA-N 1 2 423.513 2.435 50 0 HEAALO CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)C1 ZINC000105678891 560876579 /nfs/dbraw/zinc/87/65/79/560876579.db2.gz SMBHDZDSFYHDJB-SJLPKXTDSA-N 1 2 422.526 2.217 50 0 HEAALO C[N@H+](CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)[C@H](CCO)c1ccccc1 ZINC000107064511 560895182 /nfs/dbraw/zinc/89/51/82/560895182.db2.gz IUALBJSYERBZKF-NHCUHLMSSA-N 1 2 416.543 2.262 50 0 HEAALO C[N@@H+](CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)[C@H](CCO)c1ccccc1 ZINC000107064511 560895183 /nfs/dbraw/zinc/89/51/83/560895183.db2.gz IUALBJSYERBZKF-NHCUHLMSSA-N 1 2 416.543 2.262 50 0 HEAALO Cc1cc(N2CCN(C(=O)Nc3ccc(-n4cncn4)nc3)CC2)nc(C(C)C)[nH+]1 ZINC000048133615 568432096 /nfs/dbraw/zinc/43/20/96/568432096.db2.gz STPQSIXQRQNPOO-UHFFFAOYSA-N 1 2 407.482 2.238 50 0 HEAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3-c2ccccc2)NC(=O)N[C@@H]1C ZINC000022357320 568484932 /nfs/dbraw/zinc/48/49/32/568484932.db2.gz UGVZAFJZDCQMIF-GFCCVEGCSA-N 1 2 424.486 2.426 50 0 HEAALO C[C@@H](C(=O)Nc1ccc(F)cc1F)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401222 568604879 /nfs/dbraw/zinc/60/48/79/568604879.db2.gz QEXWBPLRTBJADG-INIZCTEOSA-N 1 2 408.493 2.312 50 0 HEAALO CCC(CC)[C@@H](C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)[NH+]1CCOCC1 ZINC000095401784 568605201 /nfs/dbraw/zinc/60/52/01/568605201.db2.gz NZJVVQOPLQUMGT-YADHBBJMSA-N 1 2 421.557 2.452 50 0 HEAALO C[N@@H+]1CCO[C@@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000095451941 568615079 /nfs/dbraw/zinc/61/50/79/568615079.db2.gz YDYXDBOLJJIPGP-DENIHFKCSA-N 1 2 415.921 2.187 50 0 HEAALO C[N@H+]1CCO[C@@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000095451941 568615080 /nfs/dbraw/zinc/61/50/80/568615080.db2.gz YDYXDBOLJJIPGP-DENIHFKCSA-N 1 2 415.921 2.187 50 0 HEAALO C[C@H]1CN(c2ccc(CNC(=O)CCS(=O)(=O)C3CCCC3)c[nH+]2)C[C@H](C)O1 ZINC000040142190 568624319 /nfs/dbraw/zinc/62/43/19/568624319.db2.gz FEDUXWYVPYBJTD-HOTGVXAUSA-N 1 2 409.552 2.059 50 0 HEAALO COC(=O)C[C@@](C)([NH2+]CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)c1ccccn1 ZINC000225423195 568636764 /nfs/dbraw/zinc/63/67/64/568636764.db2.gz XLUMFHAVYYDZLC-OYHNWAKOSA-N 1 2 415.490 2.344 50 0 HEAALO CCOc1cc2[nH]c(=S)n(CCCN3CC[NH+](C)CC3)c(=O)c2cc1OCC ZINC000020644592 568638946 /nfs/dbraw/zinc/63/89/46/568638946.db2.gz PHBAXZZBTPATCR-UHFFFAOYSA-N 1 2 406.552 2.494 50 0 HEAALO CC(C)(C)OC(=O)N1CCC[C@@H]([N@H+](CC(=O)NC2CC2)Cc2cncnc2)CC1 ZINC000225672894 568662758 /nfs/dbraw/zinc/66/27/58/568662758.db2.gz MJYLMOWYCAKXDU-GOSISDBHSA-N 1 2 403.527 2.347 50 0 HEAALO CC(C)(C)OC(=O)N1CCC[C@@H]([N@@H+](CC(=O)NC2CC2)Cc2cncnc2)CC1 ZINC000225672894 568662761 /nfs/dbraw/zinc/66/27/61/568662761.db2.gz MJYLMOWYCAKXDU-GOSISDBHSA-N 1 2 403.527 2.347 50 0 HEAALO CC(C)CN1C(=O)C[NH2+]C12CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 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CC[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000004077410 132270850 /nfs/dbraw/zinc/27/08/50/132270850.db2.gz OZSNTBAZCYEIOE-INIZCTEOSA-N 1 2 420.473 2.246 50 0 HEAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4O)CC3)C2=O)cc1 ZINC000004450912 132277066 /nfs/dbraw/zinc/27/70/66/132277066.db2.gz OEJGIIYVZRNNIT-LJQANCHMSA-N 1 2 423.469 2.023 50 0 HEAALO COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000004758830 132288167 /nfs/dbraw/zinc/28/81/67/132288167.db2.gz JQYRNTXZLUSCJB-UHFFFAOYSA-N 1 2 416.503 2.404 50 0 HEAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008848712 132333796 /nfs/dbraw/zinc/33/37/96/132333796.db2.gz FNPYBPSHLBNZKJ-LJQANCHMSA-N 1 2 408.502 2.339 50 0 HEAALO CC[NH+]1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc32)CC1 ZINC000009152478 132336618 /nfs/dbraw/zinc/33/66/18/132336618.db2.gz GSWXVKYJCZUEAP-UHFFFAOYSA-N 1 2 422.514 2.252 50 0 HEAALO Cc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)CCC(=O)N(C)C)CC1 ZINC000011934229 132352384 /nfs/dbraw/zinc/35/23/84/132352384.db2.gz FMBQODYWPZVIEU-UHFFFAOYSA-N 1 2 409.534 2.201 50 0 HEAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000012304466 132358209 /nfs/dbraw/zinc/35/82/09/132358209.db2.gz YPUKLCPFKFEBNI-QFIPXVFZSA-N 1 2 406.530 2.034 50 0 HEAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000012304466 132358210 /nfs/dbraw/zinc/35/82/10/132358210.db2.gz YPUKLCPFKFEBNI-QFIPXVFZSA-N 1 2 406.530 2.034 50 0 HEAALO Cc1cc2nc(C)c(=O)n(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2cc1C ZINC000033005557 132499714 /nfs/dbraw/zinc/49/97/14/132499714.db2.gz OVHHUYNFQKFWKY-UHFFFAOYSA-N 1 2 405.502 2.456 50 0 HEAALO CC(C)(CNC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)[NH+]1CCOCC1 ZINC000032794857 519259528 /nfs/dbraw/zinc/25/95/28/519259528.db2.gz AJUNCFKKKCRFNT-AWEZNQCLSA-N 1 2 424.339 2.029 50 0 HEAALO CC(=O)Nc1cccc(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)c1 ZINC000044916540 519741952 /nfs/dbraw/zinc/74/19/52/519741952.db2.gz OTHBLRXPJHNYGH-UHFFFAOYSA-N 1 2 417.487 2.165 50 0 HEAALO COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916330 523805688 /nfs/dbraw/zinc/80/56/88/523805688.db2.gz KAURHAOEXALGTQ-KPFFTGBYSA-N 1 2 403.498 2.280 50 0 HEAALO COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916330 523805695 /nfs/dbraw/zinc/80/56/95/523805695.db2.gz KAURHAOEXALGTQ-KPFFTGBYSA-N 1 2 403.498 2.280 50 0 HEAALO COc1ccc(S(=O)(=O)Nc2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)cc1 ZINC000032124543 525077850 /nfs/dbraw/zinc/07/78/50/525077850.db2.gz NUTMBKAQXDYUDS-UHFFFAOYSA-N 1 2 406.460 2.221 50 0 biogenic HEAALO COc1ccc(S(=O)(=O)Nc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)cc1 ZINC000032124543 525077863 /nfs/dbraw/zinc/07/78/63/525077863.db2.gz NUTMBKAQXDYUDS-UHFFFAOYSA-N 1 2 406.460 2.221 50 0 biogenic HEAALO Cc1ccc(OCC(=O)N2C[C@@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1C ZINC000032936577 525383280 /nfs/dbraw/zinc/38/32/80/525383280.db2.gz PXMCBMKCUDFUCD-QFIPXVFZSA-N 1 2 423.513 2.250 50 0 HEAALO Cc1ccc(OCC(=O)N2C[C@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1C ZINC000032936579 525385418 /nfs/dbraw/zinc/38/54/18/525385418.db2.gz PXMCBMKCUDFUCD-JOCHJYFZSA-N 1 2 423.513 2.250 50 0 HEAALO Cc1nn2c(ncc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccc(F)cc1 ZINC000040397048 526313412 /nfs/dbraw/zinc/31/34/12/526313412.db2.gz SURHQGGZGWYSGJ-UHFFFAOYSA-N 1 2 407.449 2.491 50 0 HEAALO O=C(COCc1nc2ccccc2s1)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000031939841 526942839 /nfs/dbraw/zinc/94/28/39/526942839.db2.gz NBXREIBYQRJIIM-IBGZPJMESA-N 1 2 407.561 2.137 50 0 HEAALO COCCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1 ZINC000004101823 536553888 /nfs/dbraw/zinc/55/38/88/536553888.db2.gz OFRSTYLXFWGCQG-UHFFFAOYSA-N 1 2 414.506 2.251 50 0 HEAALO Cn1c2nc(C[NH+]3CCCCC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000000808422 557086747 /nfs/dbraw/zinc/08/67/47/557086747.db2.gz MTCIOCIZAQWCKT-UHFFFAOYSA-N 1 2 401.898 2.121 50 0 HEAALO Cc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c(C)c1 ZINC000019720454 558259117 /nfs/dbraw/zinc/25/91/17/558259117.db2.gz VHBLLJLOMUKEPB-HXUWFJFHSA-N 1 2 421.497 2.482 50 0 HEAALO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000011813659 558278308 /nfs/dbraw/zinc/27/83/08/558278308.db2.gz CYQKTLSKGOZHRZ-SFHVURJKSA-N 1 2 421.492 2.464 50 0 HEAALO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000011813659 558278311 /nfs/dbraw/zinc/27/83/11/558278311.db2.gz CYQKTLSKGOZHRZ-SFHVURJKSA-N 1 2 421.492 2.464 50 0 HEAALO COc1ccc(OCC(=O)N2CC[NH+](Cc3ccc(OC)cc3OC)CC2)cc1 ZINC000019787831 558282020 /nfs/dbraw/zinc/28/20/20/558282020.db2.gz JBNMAETXGPKRKQ-UHFFFAOYSA-N 1 2 400.475 2.436 50 0 HEAALO O=C([C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000019839542 558293703 /nfs/dbraw/zinc/29/37/03/558293703.db2.gz IACXGWADHWTLGH-JOCHJYFZSA-N 1 2 413.562 2.039 50 0 HEAALO COc1ccc(OCC(=O)N2CC[NH+](Cc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000019842010 558294369 /nfs/dbraw/zinc/29/43/69/558294369.db2.gz JKOSNJGJRVYMHE-UHFFFAOYSA-N 1 2 400.475 2.436 50 0 HEAALO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000019868286 558299328 /nfs/dbraw/zinc/29/93/28/558299328.db2.gz PVSFSIRLZIZXNS-UHFFFAOYSA-N 1 2 424.954 2.285 50 0 HEAALO Cc1cccc2nc(CN(C)C(=O)C[C@H]3C(=O)NCC[N@H+]3CCc3ccccc3)[nH]c21 ZINC000011936411 558300508 /nfs/dbraw/zinc/30/05/08/558300508.db2.gz ATOWHAVNMCJQSH-FQEVSTJZSA-N 1 2 419.529 2.263 50 0 HEAALO Cc1cccc2nc(CN(C)C(=O)C[C@H]3C(=O)NCC[N@@H+]3CCc3ccccc3)[nH]c21 ZINC000011936411 558300509 /nfs/dbraw/zinc/30/05/09/558300509.db2.gz ATOWHAVNMCJQSH-FQEVSTJZSA-N 1 2 419.529 2.263 50 0 HEAALO COc1ccc(OC)c(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000019928569 558308808 /nfs/dbraw/zinc/30/88/08/558308808.db2.gz HCTFEDQYQVJYBJ-UHFFFAOYSA-N 1 2 413.474 2.189 50 0 HEAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000020477043 558374461 /nfs/dbraw/zinc/37/44/61/558374461.db2.gz XMSWIJLYBOMXOT-UHFFFAOYSA-N 1 2 407.474 2.419 50 0 HEAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(C)cc3C)c1O)[NH2+]CC2 ZINC000020533248 558384631 /nfs/dbraw/zinc/38/46/31/558384631.db2.gz SHSOUYZVUUPBJJ-FQEVSTJZSA-N 1 2 423.469 2.101 50 0 HEAALO CCCCN(C)C(=O)c1nc2ccccn2c1C[NH+]1CCN(c2cnccn2)CC1 ZINC000020996617 558427187 /nfs/dbraw/zinc/42/71/87/558427187.db2.gz JZWINBJBDQVNET-UHFFFAOYSA-N 1 2 407.522 2.319 50 0 HEAALO O=C([C@H](c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N1CCOCC1 ZINC000022787951 558511215 /nfs/dbraw/zinc/51/12/15/558511215.db2.gz BJVNHNQQIAPHGR-DEOSSOPVSA-N 1 2 421.541 2.339 50 0 HEAALO O=C([C@H](c1ccccc1)[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCOCC1 ZINC000022787951 558511219 /nfs/dbraw/zinc/51/12/19/558511219.db2.gz BJVNHNQQIAPHGR-DEOSSOPVSA-N 1 2 421.541 2.339 50 0 HEAALO C[C@H](C(=O)NCCc1cccs1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022802415 558513211 /nfs/dbraw/zinc/51/32/11/558513211.db2.gz KTKXXXZALZOFBT-MRXNPFEDSA-N 1 2 401.532 2.342 50 0 HEAALO C[C@H](C(=O)NCCc1cccs1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022802415 558513214 /nfs/dbraw/zinc/51/32/14/558513214.db2.gz KTKXXXZALZOFBT-MRXNPFEDSA-N 1 2 401.532 2.342 50 0 HEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)N2CC=C(c3ccccc3)CC2)CC1 ZINC000022812092 558514370 /nfs/dbraw/zinc/51/43/70/558514370.db2.gz HPGPSXLKMAGYJK-UHFFFAOYSA-N 1 2 412.578 2.225 50 0 HEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)N2CC=C(c3ccccc3)CC2)CC1 ZINC000022812092 558514372 /nfs/dbraw/zinc/51/43/72/558514372.db2.gz HPGPSXLKMAGYJK-UHFFFAOYSA-N 1 2 412.578 2.225 50 0 HEAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1F ZINC000022929640 558523765 /nfs/dbraw/zinc/52/37/65/558523765.db2.gz ZAOBPRUSHUMDPY-IAGOWNOFSA-N 1 2 404.530 2.195 50 0 HEAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCn1cc[nH+]c1 ZINC000023238559 558544903 /nfs/dbraw/zinc/54/49/03/558544903.db2.gz DRDBSBVBOLXBTR-UHFFFAOYSA-N 1 2 420.535 2.277 50 0 HEAALO O=C(c1ccco1)N1CC[NH+](C[C@H](O)COc2ccc(Br)cc2)CC1 ZINC000023702738 558568823 /nfs/dbraw/zinc/56/88/23/558568823.db2.gz UXRJPJQVDRXLGK-HNNXBMFYSA-N 1 2 409.280 2.240 50 0 HEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(=O)n(Cc2ccccc2)n1 ZINC000023763435 558575241 /nfs/dbraw/zinc/57/52/41/558575241.db2.gz KZLNEFKMJQWHCE-UHFFFAOYSA-N 1 2 418.497 2.054 50 0 HEAALO O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023873166 558579183 /nfs/dbraw/zinc/57/91/83/558579183.db2.gz SRHACXSLOJUQIZ-UHFFFAOYSA-N 1 2 424.530 2.284 50 0 HEAALO Cc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000024925901 558620713 /nfs/dbraw/zinc/62/07/13/558620713.db2.gz AOCJXHHMZUDPEB-GOSISDBHSA-N 1 2 412.509 2.395 50 0 HEAALO CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1cccc(Cn2cc[nH+]c2)c1 ZINC000025176100 558633695 /nfs/dbraw/zinc/63/36/95/558633695.db2.gz QKOMAVBHKVNFLD-UHFFFAOYSA-N 1 2 423.498 2.464 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C ZINC000025421900 558640377 /nfs/dbraw/zinc/64/03/77/558640377.db2.gz BMPPRDABTITKHG-CZUORRHYSA-N 1 2 401.463 2.113 50 0 HEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C ZINC000025421900 558640379 /nfs/dbraw/zinc/64/03/79/558640379.db2.gz BMPPRDABTITKHG-CZUORRHYSA-N 1 2 401.463 2.113 50 0 HEAALO O=C(c1ccc2c(c1)NC(=O)CS2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025425357 558640673 /nfs/dbraw/zinc/64/06/73/558640673.db2.gz HRTJTCLLUOGQSA-UHFFFAOYSA-N 1 2 411.483 2.418 50 0 HEAALO Cc1nn(C)cc1C[N@@H+]1CC(=O)N(CC(C)C)C[C@@H](OCc2c(C)noc2C)C1 ZINC000014540449 558659608 /nfs/dbraw/zinc/65/96/08/558659608.db2.gz YXLSCWLMSVVSCC-IBGZPJMESA-N 1 2 403.527 2.219 50 0 HEAALO Cc1nn(C)cc1C[N@H+]1CC(=O)N(CC(C)C)C[C@@H](OCc2c(C)noc2C)C1 ZINC000014540449 558659610 /nfs/dbraw/zinc/65/96/10/558659610.db2.gz YXLSCWLMSVVSCC-IBGZPJMESA-N 1 2 403.527 2.219 50 0 HEAALO O=C(NCc1ccc(N2CCCC2=O)cc1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000026385535 558659891 /nfs/dbraw/zinc/65/98/91/558659891.db2.gz WFNFUCQVDYIIBN-UHFFFAOYSA-N 1 2 409.490 2.044 50 0 HEAALO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2nc(C)c[nH]2)CC3)cc1 ZINC000014541213 558660049 /nfs/dbraw/zinc/66/00/49/558660049.db2.gz JSNMGIDDFMXIPE-UHFFFAOYSA-N 1 2 411.506 2.198 50 0 HEAALO Cc1ccc2c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3[NH+]3CCCCC3)coc2c1C ZINC000069981093 558665730 /nfs/dbraw/zinc/66/57/30/558665730.db2.gz GUTZEMSETPCQCK-OALUTQOASA-N 1 2 404.532 2.360 50 0 HEAALO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3c[nH]c(C)n3)CC2)C1=O ZINC000014744051 558668234 /nfs/dbraw/zinc/66/82/34/558668234.db2.gz XGSLNKMYDOGFTK-UHFFFAOYSA-N 1 2 411.506 2.164 50 0 HEAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)C1 ZINC000028682401 558703553 /nfs/dbraw/zinc/70/35/53/558703553.db2.gz IKZQPMBFUYYPLM-CYBMUJFWSA-N 1 2 405.524 2.178 50 0 HEAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)C1 ZINC000028682401 558703555 /nfs/dbraw/zinc/70/35/55/558703555.db2.gz IKZQPMBFUYYPLM-CYBMUJFWSA-N 1 2 405.524 2.178 50 0 HEAALO Cc1cnc2c(cccc2S(=O)(=O)N2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)c1 ZINC000029384576 558714711 /nfs/dbraw/zinc/71/47/11/558714711.db2.gz OQBLITNWZDIKNQ-UHFFFAOYSA-N 1 2 418.563 2.154 50 0 HEAALO Cc1cnc2c(cccc2S(=O)(=O)N2CCC[N@@H+](CC(=O)NC(C)(C)C)CC2)c1 ZINC000029384576 558714715 /nfs/dbraw/zinc/71/47/15/558714715.db2.gz OQBLITNWZDIKNQ-UHFFFAOYSA-N 1 2 418.563 2.154 50 0 HEAALO O=C(COc1ccc2c(c1)CCC(=O)N2)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000029929128 558724356 /nfs/dbraw/zinc/72/43/56/558724356.db2.gz UWWCITIOYOYKBJ-UHFFFAOYSA-N 1 2 421.497 2.229 50 0 HEAALO CC(C)(C)c1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000030004205 558725625 /nfs/dbraw/zinc/72/56/25/558725625.db2.gz NDUKBWGCDPAKOQ-UHFFFAOYSA-N 1 2 417.579 2.265 50 0 HEAALO Cc1cccnc1NC(=O)[C@H]1CCC[N@@H+]([C@@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000072308204 558769148 /nfs/dbraw/zinc/76/91/48/558769148.db2.gz WTOKRPZHAJEDNN-KBPBESRZSA-N 1 2 415.519 2.228 50 0 HEAALO Cc1cccnc1NC(=O)[C@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000072308204 558769150 /nfs/dbraw/zinc/76/91/50/558769150.db2.gz WTOKRPZHAJEDNN-KBPBESRZSA-N 1 2 415.519 2.228 50 0 HEAALO CCOC(=O)N1CC[NH+](C[C@@H](O)COc2c(F)cc(Br)cc2F)CC1 ZINC000019809490 558777534 /nfs/dbraw/zinc/77/75/34/558777534.db2.gz MQQKIKJCDXMQGW-GFCCVEGCSA-N 1 2 423.254 2.241 50 0 HEAALO CN(Cc1ccccc1)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000016428597 558790933 /nfs/dbraw/zinc/79/09/33/558790933.db2.gz LNKQVIPRAYLSQA-UHFFFAOYSA-N 1 2 419.522 2.181 50 0 HEAALO CN(Cc1ccccc1)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000016428597 558790937 /nfs/dbraw/zinc/79/09/37/558790937.db2.gz LNKQVIPRAYLSQA-UHFFFAOYSA-N 1 2 419.522 2.181 50 0 HEAALO Cc1ccc(C(=O)NCCC[NH+]2CCOCC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000016527104 558795467 /nfs/dbraw/zinc/79/54/67/558795467.db2.gz GDOBAEPMLZOACK-UHFFFAOYSA-N 1 2 417.531 2.248 50 0 HEAALO Cc1c(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000036122885 558797810 /nfs/dbraw/zinc/79/78/10/558797810.db2.gz KPLBGYRGUFRZDE-UHFFFAOYSA-N 1 2 423.492 2.384 50 0 HEAALO COc1cc(NC(=O)CN2CCN(C3=[NH+]C[C@@H](C)S3)CC2)c(OC)cc1Cl ZINC000072312011 558798987 /nfs/dbraw/zinc/79/89/87/558798987.db2.gz JHPOUROYUCIDGF-GFCCVEGCSA-N 1 2 412.943 2.405 50 0 HEAALO O=C(Nc1cccc(Cl)c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038528099 558811792 /nfs/dbraw/zinc/81/17/92/558811792.db2.gz MAECWNGVUNYGEV-UHFFFAOYSA-N 1 2 402.886 2.321 50 0 HEAALO O=C(Nc1cccc(Cl)c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038528099 558811793 /nfs/dbraw/zinc/81/17/93/558811793.db2.gz MAECWNGVUNYGEV-UHFFFAOYSA-N 1 2 402.886 2.321 50 0 HEAALO CCOc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1 ZINC000038528122 558811971 /nfs/dbraw/zinc/81/19/71/558811971.db2.gz GMXVYMHINYLDTP-UHFFFAOYSA-N 1 2 412.494 2.066 50 0 HEAALO CCOc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1 ZINC000038528122 558811973 /nfs/dbraw/zinc/81/19/73/558811973.db2.gz GMXVYMHINYLDTP-UHFFFAOYSA-N 1 2 412.494 2.066 50 0 HEAALO COc1cccc(N2CC[NH+]([C@H]3CC(=O)N(c4cc(OC)ccc4C)C3=O)CC2)c1 ZINC000018107288 558831252 /nfs/dbraw/zinc/83/12/52/558831252.db2.gz IUXXWYQNQRBSRF-NRFANRHFSA-N 1 2 409.486 2.466 50 0 HEAALO C[NH+]1CCN(C(=O)c2cc3c(nc4ccccn4c3=O)n2Cc2ccccc2)CC1 ZINC000055565719 558882581 /nfs/dbraw/zinc/88/25/81/558882581.db2.gz JLXTWDAHSPQXQM-UHFFFAOYSA-N 1 2 401.470 2.085 50 0 HEAALO O=C(Nc1nncs1)C1CC[NH+](Cc2nc(COc3ccc(F)cc3)no2)CC1 ZINC000058130564 558900354 /nfs/dbraw/zinc/90/03/54/558900354.db2.gz GOTRWYVOUFPUCA-UHFFFAOYSA-N 1 2 418.454 2.490 50 0 HEAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@@H]1C ZINC000058169413 558907910 /nfs/dbraw/zinc/90/79/10/558907910.db2.gz AZAHREYQCIHJCR-LLVKDONJSA-N 1 2 413.421 2.247 50 0 HEAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@@H]1C ZINC000058169413 558907912 /nfs/dbraw/zinc/90/79/12/558907912.db2.gz AZAHREYQCIHJCR-LLVKDONJSA-N 1 2 413.421 2.247 50 0 HEAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NC1CCOCC1 ZINC000072170141 558930540 /nfs/dbraw/zinc/93/05/40/558930540.db2.gz QKZYSKWSQDOSFX-QFIPXVFZSA-N 1 2 423.513 2.465 50 0 HEAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NC1CCOCC1 ZINC000072170141 558930541 /nfs/dbraw/zinc/93/05/41/558930541.db2.gz QKZYSKWSQDOSFX-QFIPXVFZSA-N 1 2 423.513 2.465 50 0 HEAALO CC(C)c1[nH+]c2ccccc2n1CCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O ZINC000334160521 558980056 /nfs/dbraw/zinc/98/00/56/558980056.db2.gz GNWUGDSQKBNJGP-GOSISDBHSA-N 1 2 419.485 2.417 50 0 HEAALO Cc1c(F)cccc1NC(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000072437332 558980643 /nfs/dbraw/zinc/98/06/43/558980643.db2.gz VMKSOHWIFATKMH-UHFFFAOYSA-N 1 2 400.458 2.115 50 0 HEAALO Cc1c(F)cccc1NC(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000072437332 558980645 /nfs/dbraw/zinc/98/06/45/558980645.db2.gz VMKSOHWIFATKMH-UHFFFAOYSA-N 1 2 400.458 2.115 50 0 HEAALO CC(C)NC(=O)N1CCC[C@@H](c2cccc(C(=O)NCC[NH+]3CCOCC3)c2)C1 ZINC000033264291 558984217 /nfs/dbraw/zinc/98/42/17/558984217.db2.gz XVLQNJFQCBBENB-HXUWFJFHSA-N 1 2 402.539 2.046 50 0 HEAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(O)CC2)cc1OC ZINC000023157086 559022060 /nfs/dbraw/zinc/02/20/60/559022060.db2.gz NCTQIXGQTVJHEG-INIZCTEOSA-N 1 2 404.492 2.368 50 0 HEAALO COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016093655 559075157 /nfs/dbraw/zinc/07/51/57/559075157.db2.gz IMWHMCIJUNPGRI-UHFFFAOYSA-N 1 2 412.309 2.364 50 0 HEAALO Cc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c(C)c1 ZINC000096316570 559109693 /nfs/dbraw/zinc/10/96/93/559109693.db2.gz VHBLLJLOMUKEPB-FQEVSTJZSA-N 1 2 421.497 2.482 50 0 HEAALO O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023641946 559178495 /nfs/dbraw/zinc/17/84/95/559178495.db2.gz QTGWPACQAXJALT-GOSISDBHSA-N 1 2 411.477 2.402 50 0 HEAALO O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023641944 559178529 /nfs/dbraw/zinc/17/85/29/559178529.db2.gz QTGWPACQAXJALT-SFHVURJKSA-N 1 2 411.477 2.402 50 0 HEAALO CC[N@@H+]1CCC[C@@H]1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C ZINC000005058379 559238604 /nfs/dbraw/zinc/23/86/04/559238604.db2.gz ZDWKLUUUTGFTQP-GOSISDBHSA-N 1 2 419.547 2.474 50 0 HEAALO CC[N@H+]1CCC[C@@H]1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C ZINC000005058379 559238605 /nfs/dbraw/zinc/23/86/05/559238605.db2.gz ZDWKLUUUTGFTQP-GOSISDBHSA-N 1 2 419.547 2.474 50 0 HEAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2c3ccc(OC)cc3[nH]c2C(=O)OC)CC1 ZINC000005091784 559243900 /nfs/dbraw/zinc/24/39/00/559243900.db2.gz QYPCUOASWDORMQ-UHFFFAOYSA-N 1 2 417.462 2.177 50 0 HEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCCCC1)[C@H]1COc2ccccc2O1 ZINC000017200708 560704342 /nfs/dbraw/zinc/70/43/42/560704342.db2.gz QOEGBBPNIAIRCZ-LJQANCHMSA-N 1 2 422.489 2.163 50 0 HEAALO COCCN1CC[C@@H]([N@@H+]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000096310667 560848633 /nfs/dbraw/zinc/84/86/33/560848633.db2.gz SZBBADLGMJKZBJ-QGZVFWFLSA-N 1 2 413.440 2.101 50 0 HEAALO COCCN1CC[C@@H]([N@H+]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000096310667 560848634 /nfs/dbraw/zinc/84/86/34/560848634.db2.gz SZBBADLGMJKZBJ-QGZVFWFLSA-N 1 2 413.440 2.101 50 0 HEAALO O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012225399 560894313 /nfs/dbraw/zinc/89/43/13/560894313.db2.gz AJVCWUKBUNRXFV-UHFFFAOYSA-N 1 2 403.866 2.202 50 0 HEAALO Cn1ccnc1C(=O)c1ccc(NC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)cc1 ZINC000048290377 568435276 /nfs/dbraw/zinc/43/52/76/568435276.db2.gz ZSLNSYQMEPYFCV-UHFFFAOYSA-N 1 2 420.473 2.204 50 0 HEAALO COc1ccc(NC(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2N)cc1 ZINC000049401564 568447860 /nfs/dbraw/zinc/44/78/60/568447860.db2.gz NGLHLFVDUBHOIF-UHFFFAOYSA-N 1 2 405.462 2.041 50 0 HEAALO O=C(NCc1ccc(F)cc1Cl)c1cn(-c2cc(N3CCOCC3)[nH+]cn2)cn1 ZINC000049411284 568450074 /nfs/dbraw/zinc/45/00/74/568450074.db2.gz CMECIQLQNCUCHM-UHFFFAOYSA-N 1 2 416.844 2.221 50 0 HEAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(C)s1 ZINC000012301884 568464045 /nfs/dbraw/zinc/46/40/45/568464045.db2.gz MFNQCCSWXPKOQN-SFHVURJKSA-N 1 2 401.532 2.462 50 0 HEAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(C)s1 ZINC000012301884 568464046 /nfs/dbraw/zinc/46/40/46/568464046.db2.gz MFNQCCSWXPKOQN-SFHVURJKSA-N 1 2 401.532 2.462 50 0 HEAALO O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCCn1cc[nH+]c1 ZINC000012322189 568470865 /nfs/dbraw/zinc/47/08/65/568470865.db2.gz JOKRJYIMOYBXEJ-UHFFFAOYSA-N 1 2 408.487 2.220 50 0 HEAALO C[C@@H](C(=O)NCc1ccccc1Cl)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401224 568605015 /nfs/dbraw/zinc/60/50/15/568605015.db2.gz SSURMWYQXUTIDI-SFHVURJKSA-N 1 2 420.985 2.365 50 0 HEAALO COc1ccc(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)c(OC)c1 ZINC000095479385 568632472 /nfs/dbraw/zinc/63/24/72/568632472.db2.gz YELUGPIYQVWCSO-UHFFFAOYSA-N 1 2 420.487 2.223 50 0 HEAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCc3ccccc3)cc2)CC1 ZINC000095482172 568634297 /nfs/dbraw/zinc/63/42/97/568634297.db2.gz UXJBTOORGJKKQS-UHFFFAOYSA-N 1 2 415.559 2.126 50 0 HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1O ZINC000020610828 568637252 /nfs/dbraw/zinc/63/72/52/568637252.db2.gz APARDVFKBJSVAF-HXUWFJFHSA-N 1 2 418.453 2.265 50 0 biogenic HEAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)NCc1ccco1 ZINC000020932028 568651888 /nfs/dbraw/zinc/65/18/88/568651888.db2.gz NGEKPEXWLFZHQY-SFHVURJKSA-N 1 2 416.474 2.466 50 0 HEAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)NCc1ccco1 ZINC000020932028 568651891 /nfs/dbraw/zinc/65/18/91/568651891.db2.gz NGEKPEXWLFZHQY-SFHVURJKSA-N 1 2 416.474 2.466 50 0 HEAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccccc4)CC3)NC2=O)cc1C ZINC000021089542 568663771 /nfs/dbraw/zinc/66/37/71/568663771.db2.gz KUNHONDVIHHEQI-UHFFFAOYSA-N 1 2 404.514 2.331 50 0 biogenic HEAALO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3[nH]c4ccccc4[nH+]3)CC2)cc1 ZINC000095947811 568665456 /nfs/dbraw/zinc/66/54/56/568665456.db2.gz RFEWWZVEDHGXQS-UHFFFAOYSA-N 1 2 414.487 2.251 50 0 HEAALO COc1ccc(CCNC(=O)C[NH+]2CC(c3nc(-c4ccco4)no3)C2)cc1OC ZINC000096024287 568685980 /nfs/dbraw/zinc/68/59/80/568685980.db2.gz NEUFDKAIELWKQR-UHFFFAOYSA-N 1 2 412.446 2.105 50 0 HEAALO COc1cc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=C(c4ccccc4)NN32)cc(OC)c1OC ZINC000000956663 568757782 /nfs/dbraw/zinc/75/77/82/568757782.db2.gz KGSCRXQXUIRYPW-GOSISDBHSA-N 1 2 421.457 2.149 50 0 HEAALO O=C(c1cc(-c2cccs2)n[nH]1)N1CCC[N@@H+]([C@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097078009 568767536 /nfs/dbraw/zinc/76/75/36/568767536.db2.gz MTLFTMCRNVGAOG-SFHVURJKSA-N 1 2 413.547 2.297 50 0 HEAALO O=C(c1cc(-c2cccs2)n[nH]1)N1CCC[N@H+]([C@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097078009 568767537 /nfs/dbraw/zinc/76/75/37/568767537.db2.gz MTLFTMCRNVGAOG-SFHVURJKSA-N 1 2 413.547 2.297 50 0 HEAALO Cc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000055408391 568774294 /nfs/dbraw/zinc/77/42/94/568774294.db2.gz RLFZTANPTQXDRM-OALUTQOASA-N 1 2 411.520 2.172 50 0 HEAALO Cc1nc(N2CCC(NC(=O)c3cccc(-n4cnnn4)c3)CC2)c2c([nH+]1)CCCC2 ZINC000225738242 568780365 /nfs/dbraw/zinc/78/03/65/568780365.db2.gz AKCJQICYMXRJRV-UHFFFAOYSA-N 1 2 418.505 2.038 50 0 HEAALO CCC(=O)Nc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056997500 568822608 /nfs/dbraw/zinc/82/26/08/568822608.db2.gz HLOIIEISPJXLJU-UHFFFAOYSA-N 1 2 416.547 2.136 50 0 HEAALO CCOc1ccccc1NC(=O)C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000056998013 568822932 /nfs/dbraw/zinc/82/29/32/568822932.db2.gz BBWLRLOTHVEVGY-UHFFFAOYSA-N 1 2 414.481 2.101 50 0 HEAALO Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCN(c3ccccc3O)CC2)cc1 ZINC000057435567 568836680 /nfs/dbraw/zinc/83/66/80/568836680.db2.gz XVEJSXMLKQBAHK-SFHVURJKSA-N 1 2 410.518 2.308 50 0 HEAALO COc1ccc(OCC[NH+]2CCN(C(=O)Cc3cn4ccsc4n3)CC2)cc1 ZINC000012548318 568851462 /nfs/dbraw/zinc/85/14/62/568851462.db2.gz CZTKUVUOQBCEHA-UHFFFAOYSA-N 1 2 400.504 2.170 50 0 HEAALO CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2[nH+]ccn2C)c2cccc(F)c2)c1 ZINC000029987140 568854652 /nfs/dbraw/zinc/85/46/52/568854652.db2.gz OUPAYFAHMXPHFX-SFHVURJKSA-N 1 2 416.478 2.377 50 0 HEAALO COc1ccc([C@H](NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c2[nH+]ccn2C)cc1 ZINC000012558995 568856915 /nfs/dbraw/zinc/85/69/15/568856915.db2.gz ASMYZWATWWHJMQ-NSHGMRRFSA-N 1 2 424.501 2.200 50 0 HEAALO CN(CC(=O)Nc1ccccc1Cl)C(=O)C[NH+]1CCN(c2ccccc2O)CC1 ZINC000057893882 568866151 /nfs/dbraw/zinc/86/61/51/568866151.db2.gz CHMYPHSPRMVUJD-UHFFFAOYSA-N 1 2 416.909 2.265 50 0 HEAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)N1CCOC1=O ZINC000012593748 568868553 /nfs/dbraw/zinc/86/85/53/568868553.db2.gz SCUJPBOBLZRLKD-UHFFFAOYSA-N 1 2 401.492 2.324 50 0 HEAALO Cc1nnc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)s1 ZINC000299781842 568874897 /nfs/dbraw/zinc/87/48/97/568874897.db2.gz XQEHBAZNKMWTOL-SFHVURJKSA-N 1 2 420.510 2.256 50 0 HEAALO Cc1nc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)co1 ZINC000299802081 568876701 /nfs/dbraw/zinc/87/67/01/568876701.db2.gz WOPOPAYCQLUCGE-FQEVSTJZSA-N 1 2 403.454 2.393 50 0 HEAALO O=C(CSc1nnnn1Cc1cccs1)N1CC[NH+](Cc2cccs2)CC1 ZINC000012695385 568916015 /nfs/dbraw/zinc/91/60/15/568916015.db2.gz KOKCEJMKSVULHM-UHFFFAOYSA-N 1 2 420.589 2.281 50 0 HEAALO Cc1nc(C)c(CC(=O)N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1 ZINC000031215937 568919608 /nfs/dbraw/zinc/91/96/08/568919608.db2.gz PPJHNMMNCBUQNB-UHFFFAOYSA-N 1 2 408.424 2.292 50 0 HEAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2c3c(cccc3C)n(C)c2C(=O)OC)CC1 ZINC000004295482 568959994 /nfs/dbraw/zinc/95/99/94/568959994.db2.gz HEVVJHICERUQDY-UHFFFAOYSA-N 1 2 415.490 2.487 50 0 HEAALO CC1=[NH+]N(Cc2ccc(Cl)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000004316626 568962366 /nfs/dbraw/zinc/96/23/66/568962366.db2.gz LBBLSBTVGKJUGF-UHFFFAOYSA-N 1 2 407.261 2.137 50 0 HEAALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000245324811 569055785 /nfs/dbraw/zinc/05/57/85/569055785.db2.gz AAKGTZXZVGGWGH-DVWBAYGPSA-N 1 2 418.449 2.293 50 0 HEAALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000245324811 569055786 /nfs/dbraw/zinc/05/57/86/569055786.db2.gz AAKGTZXZVGGWGH-DVWBAYGPSA-N 1 2 418.449 2.293 50 0 HEAALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CC(=O)N(C)[C@@H](C)C3)csc2C1 ZINC000426465368 569073093 /nfs/dbraw/zinc/07/30/93/569073093.db2.gz YMQJWFKDBGACKN-LBPRGKRZSA-N 1 2 402.520 2.214 50 0 HEAALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CC(=O)N(C)[C@@H](C)C3)csc2C1 ZINC000426465368 569073094 /nfs/dbraw/zinc/07/30/94/569073094.db2.gz YMQJWFKDBGACKN-LBPRGKRZSA-N 1 2 402.520 2.214 50 0 HEAALO CC[C@@H](C)N1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 ZINC000036024511 569077598 /nfs/dbraw/zinc/07/75/98/569077598.db2.gz LKCHJZQDSXPQBX-VQIMIIECSA-N 1 2 423.579 2.431 50 0 HEAALO O=C(c1ccco1)N1CC[NH+]([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000036123740 569095488 /nfs/dbraw/zinc/09/54/88/569095488.db2.gz APUYMYAXFGBMOB-MOPGFXCFSA-N 1 2 417.531 2.327 50 0 HEAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COCC(C)C ZINC000036156582 569101578 /nfs/dbraw/zinc/10/15/78/569101578.db2.gz ANUXCCCDXHJUNY-HNNXBMFYSA-N 1 2 423.579 2.345 50 0 HEAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COCC(C)C ZINC000036156582 569101579 /nfs/dbraw/zinc/10/15/79/569101579.db2.gz ANUXCCCDXHJUNY-HNNXBMFYSA-N 1 2 423.579 2.345 50 0 HEAALO CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCOC)C3CCCC3)CC2)cc1 ZINC000036251615 569119473 /nfs/dbraw/zinc/11/94/73/569119473.db2.gz OXHQBDMCLIPTAO-NRFANRHFSA-N 1 2 401.551 2.328 50 0 HEAALO C[NH+]1CCN(C(=O)c2cc3n(n2)C[C@H](c2ccc(Br)cc2)OC3)CC1 ZINC000169759604 569161359 /nfs/dbraw/zinc/16/13/59/569161359.db2.gz RHGDYXGIIJZMLB-QGZVFWFLSA-N 1 2 405.296 2.305 50 0 HEAALO C[C@@H](NC(=O)CCC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212724 569197397 /nfs/dbraw/zinc/19/73/97/569197397.db2.gz GRDOTIRKYRQAGA-MRXNPFEDSA-N 1 2 412.465 2.037 50 0 HEAALO O=C(NCc1ccc2c(c1)OCO2)c1cn(-c2cc(N3CCCCC3)[nH+]cn2)cn1 ZINC000065239877 569203583 /nfs/dbraw/zinc/20/35/83/569203583.db2.gz XIJAKPXKCMXVIX-UHFFFAOYSA-N 1 2 406.446 2.311 50 0 HEAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252443967 569285829 /nfs/dbraw/zinc/28/58/29/569285829.db2.gz GYECYOCUBAEXLM-NQIIRXRSSA-N 1 2 412.515 2.447 50 0 HEAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252443967 569285830 /nfs/dbraw/zinc/28/58/30/569285830.db2.gz GYECYOCUBAEXLM-NQIIRXRSSA-N 1 2 412.515 2.447 50 0 HEAALO C[C@@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1 ZINC000002360875 569386400 /nfs/dbraw/zinc/38/64/00/569386400.db2.gz JDULCTZIBSYMEN-QGZVFWFLSA-N 1 2 409.534 2.298 50 0 HEAALO C[C@@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1 ZINC000002360875 569386401 /nfs/dbraw/zinc/38/64/01/569386401.db2.gz JDULCTZIBSYMEN-QGZVFWFLSA-N 1 2 409.534 2.298 50 0 HEAALO COc1ccccc1[C@H](NC(=O)CNC(=O)NCc1ccccc1)c1[nH+]ccn1C ZINC000040015894 571138686 /nfs/dbraw/zinc/13/86/86/571138686.db2.gz OKKHZLLDTAAWML-FQEVSTJZSA-N 1 2 407.474 2.134 50 0 HEAALO O=C([C@H]1CC(=O)Nc2cc(F)ccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000040033512 571141056 /nfs/dbraw/zinc/14/10/56/571141056.db2.gz RDMBONFVKKVWEB-KRWDZBQOSA-N 1 2 411.433 2.325 50 0 HEAALO COc1ccccc1[C@@H](NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1[nH+]ccn1C ZINC000040057677 571145857 /nfs/dbraw/zinc/14/58/57/571145857.db2.gz APJOWMDVPPGUJB-LJQANCHMSA-N 1 2 406.442 2.155 50 0 HEAALO O=C(NC[C@@H](c1ccccc1)[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059913 571146939 /nfs/dbraw/zinc/14/69/39/571146939.db2.gz OGTTULDBIYBETN-NQIIRXRSSA-N 1 2 411.477 2.368 50 0 HEAALO COc1cccc(CNC(=O)C[N@@H+]2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)c1 ZINC000040120331 571176247 /nfs/dbraw/zinc/17/62/47/571176247.db2.gz PGLQTUVIZSVYHN-JOCHJYFZSA-N 1 2 407.514 2.361 50 0 HEAALO COc1cccc(CNC(=O)C[N@H+]2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)c1 ZINC000040120331 571176249 /nfs/dbraw/zinc/17/62/49/571176249.db2.gz PGLQTUVIZSVYHN-JOCHJYFZSA-N 1 2 407.514 2.361 50 0 HEAALO CCOC(=O)N(C)CC(=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000040121080 571176879 /nfs/dbraw/zinc/17/68/79/571176879.db2.gz OXDDPOCNPWMKPX-UHFFFAOYSA-N 1 2 403.401 2.318 50 0 HEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O ZINC000009330061 571248561 /nfs/dbraw/zinc/24/85/61/571248561.db2.gz ZQOIJGBQXQWFPO-IBGZPJMESA-N 1 2 410.474 2.472 50 0 biogenic HEAALO Cc1ccc2c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3[NH+]3CCCCC3)coc2c1C ZINC000069981101 571252571 /nfs/dbraw/zinc/25/25/71/571252571.db2.gz GUTZEMSETPCQCK-RBUKOAKNSA-N 1 2 404.532 2.360 50 0 HEAALO Cn1nc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641100 571270791 /nfs/dbraw/zinc/27/07/91/571270791.db2.gz DSYJTWVJNSVDAC-UHFFFAOYSA-N 1 2 414.473 2.025 50 0 HEAALO O=C(C[NH+]1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)NC[C@H]1CCCO1 ZINC000077191087 571312197 /nfs/dbraw/zinc/31/21/97/571312197.db2.gz GYNMXQQUSZFXGG-OAHLLOKOSA-N 1 2 410.396 2.450 50 0 HEAALO Cc1noc2nc(CCC(=O)NCCc3c[nH+]c[nH]3)nc(N3C[C@H](C)C[C@@H](C)C3)c12 ZINC000035526648 571316971 /nfs/dbraw/zinc/31/69/71/571316971.db2.gz PLXFNCRLOWIPSS-ZIAGYGMSSA-N 1 2 411.510 2.423 50 0 HEAALO Cc1noc2nc(CCC(=O)NCCc3c[nH]c[nH+]3)nc(N3C[C@H](C)C[C@@H](C)C3)c12 ZINC000035526648 571316973 /nfs/dbraw/zinc/31/69/73/571316973.db2.gz PLXFNCRLOWIPSS-ZIAGYGMSSA-N 1 2 411.510 2.423 50 0 HEAALO