smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@H]1O[C@H](Cc2cc(-c3ccccc3)on2)CC[C@@H]1O)N1CCOCC1 ZINC000077262815 291199875 /nfs/dbraw/zinc/19/98/75/291199875.db2.gz FUQWEMCTBLRDMP-CMKODMSKSA-N 0 0 401.463 1.834 10 0 HDAERN O=C(c1noc2ncnc(N3CCOCC3)c21)N1CCN(c2ccc(F)cc2)CC1 ZINC000009687922 132342623 /nfs/dbraw/zinc/34/26/23/132342623.db2.gz BBGUXHJARZLKRK-UHFFFAOYSA-N 0 0 412.425 1.556 10 0 HDAERN COc1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)cc1 ZINC000032641813 524531586 /nfs/dbraw/zinc/53/15/86/524531586.db2.gz ZHSDQSSSHXLGLN-UHFFFAOYSA-N 0 0 417.425 1.600 10 0 HDAERN CCOC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3cccc(F)c3)co2)CC1 ZINC000034677185 557364597 /nfs/dbraw/zinc/36/45/97/557364597.db2.gz KNRNHODRAUBCNG-KRWDZBQOSA-N 0 0 406.458 1.581 10 0 HDAERN COC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)Oc1c2c(=O)oc2ccccc12 ZINC000020220202 558348946 /nfs/dbraw/zinc/34/89/46/558348946.db2.gz UTOCUVHKMDDGKH-JOCHJYFZSA-N 0 0 404.378 1.791 10 0 HDAERN CCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)[C@H]1Cc3ccccc3O1)CC2 ZINC000072157918 558544252 /nfs/dbraw/zinc/54/42/52/558544252.db2.gz WIOJCBMPSHCBNA-NVXWUHKLSA-N 0 0 402.447 1.324 10 0 HDAERN C[C@@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc([O-])cc4o3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000096023834 559147359 /nfs/dbraw/zinc/14/73/59/559147359.db2.gz RDBPZZVIYGFJKU-NNTGZONMSA-N 0 0 416.382 1.078 10 0 biogenic HDAERN O=C(N[C@H](CO)c1ccccc1)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583622996 560776412 /nfs/dbraw/zinc/77/64/12/560776412.db2.gz HCMIWDLAJYCPTQ-OXQOHEQNSA-N 0 0 419.485 1.734 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(Cc3nnc(-c4ccco4)o3)C2)c(=O)c1 ZINC000583621950 560777338 /nfs/dbraw/zinc/77/73/38/560777338.db2.gz YBADBRCCGOBNME-OAHLLOKOSA-N 0 0 414.466 1.806 10 0 HDAERN C[C@@H]1CN(Cc2nnnn2CC(=O)N(C)Cc2cccc3cnccc32)C[C@H](C)O1 ZINC000015068659 568749319 /nfs/dbraw/zinc/74/93/19/568749319.db2.gz GCYPTAABVKLLDS-IYBDPMFKSA-N 0 0 409.494 1.489 10 0 HDAERN Cc1ccc(CN2CCCn3nc(C(=O)NCCC(=O)NCC4CC4)cc3C2=O)cc1 ZINC000037577085 569307523 /nfs/dbraw/zinc/30/75/23/569307523.db2.gz OUNJDPYMZDCHLE-UHFFFAOYSA-N 0 0 423.517 1.884 10 0 HDAERN C[C@@H]([NH2+]C(C)(C)C)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Cl)c1 ZINC000077291520 569391316 /nfs/dbraw/zinc/39/13/16/569391316.db2.gz UHJXGGJVXVCTLU-CHFDSERCSA-N 0 0 417.886 1.067 10 0 in-vitro HDAERN CC(C)Cc1nc(CN2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)no1 ZINC000328602198 569416509 /nfs/dbraw/zinc/41/65/09/569416509.db2.gz ATCFVURNZXXSLI-INIZCTEOSA-N 0 0 416.526 1.623 10 0 HDAERN O=C(c1scnc1C1CC1)N1CCC[C@@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328604252 569417389 /nfs/dbraw/zinc/41/73/89/569417389.db2.gz JDMLWXORUARPEE-OAHLLOKOSA-N 0 0 415.519 1.891 10 0 HDAERN Cc1nc(C)c(C(=O)N2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328607519 569419160 /nfs/dbraw/zinc/41/91/60/569419160.db2.gz WEHZOMNQPCVWIV-OAHLLOKOSA-N 0 0 403.508 1.631 10 0 HDAERN CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCc4ccccc4C3)cn2)CC1 ZINC000009688715 571280263 /nfs/dbraw/zinc/28/02/63/571280263.db2.gz QWBXFIBGCKKAII-UHFFFAOYSA-N 0 0 402.520 1.889 10 0 HDAERN COc1cccc(NC(=O)N[C@H]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H]23)c1 ZINC000003838944 291197316 /nfs/dbraw/zinc/19/73/16/291197316.db2.gz MRAHNOCEMLKMGN-OTWHNJEPSA-N 0 0 408.458 1.527 10 0 HDAERN COc1ccccc1C(=O)N1CCN(c2nc3nonc3nc2N2CCCC2)CC1 ZINC000011947084 132352536 /nfs/dbraw/zinc/35/25/36/132352536.db2.gz VDZZHZIBUCMMNB-UHFFFAOYSA-N 0 0 409.450 1.584 10 0 HDAERN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)N3CCOCC3)CC2)cc1 ZINC000032974026 519730187 /nfs/dbraw/zinc/73/01/87/519730187.db2.gz XOFVGWZEFROYHZ-UHFFFAOYSA-N 0 0 409.508 1.295 10 0 HDAERN CCOC(=O)CCN1C(=O)[C@H](NC(=O)c2ccccc2)CC[C@@]1(O)C(F)(F)F ZINC000032628967 520676826 /nfs/dbraw/zinc/67/68/26/520676826.db2.gz GTZOBQHRDQYZDP-CXAGYDPISA-N 0 0 402.369 1.612 10 0 HDAERN Cc1cc2c(c(-c3ccc(C(N)=O)cn3)c1)O[C@@H](CNC(=O)[C@@H](C)N1CCOCC1)C2 ZINC000020327216 525588361 /nfs/dbraw/zinc/58/83/61/525588361.db2.gz WSVWTXPFAIOCED-CRAIPNDOSA-N 0 0 424.501 1.296 10 0 HDAERN O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 ZINC000003202703 557456040 /nfs/dbraw/zinc/45/60/40/557456040.db2.gz CZTQZXZIADLWOZ-CRAIPNDOSA-O 0 0 416.504 1.017 10 0 metabolite,world HDAERN COCC(=O)Nc1cc2ncn(CCc3ccccc3)c2c(C(=O)N[C@@H](C)C(N)=O)c1 ZINC000012184942 558344506 /nfs/dbraw/zinc/34/45/06/558344506.db2.gz APLMCQQHMRSIEB-AWEZNQCLSA-N 0 0 423.473 1.468 10 0 HDAERN NS(=O)(=O)c1ccc2c(c1)CCN2Cc1nc2ccc(Cl)cc2n1CCO ZINC000012507038 558423747 /nfs/dbraw/zinc/42/37/47/558423747.db2.gz GPSXMRZQAXPNTP-UHFFFAOYSA-N 0 0 406.895 1.892 10 0 HDAERN Cc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C2CCCC2)cc1 ZINC000015868829 558759594 /nfs/dbraw/zinc/75/95/94/558759594.db2.gz ZDJLATHYANMPAY-UHFFFAOYSA-N 0 0 415.581 1.163 10 0 HDAERN CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1O ZINC000077269483 559000191 /nfs/dbraw/zinc/00/01/91/559000191.db2.gz GFPZIAKCJILCRW-GLRKZIRRSA-N 0 0 413.426 1.548 10 0 in-vitro HDAERN O=C(NCCc1nccs1)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583621091 560776160 /nfs/dbraw/zinc/77/61/60/560776160.db2.gz FSCNLDNNSKEABK-AWEZNQCLSA-N 0 0 410.503 1.700 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)c3cnn(C(C)(C)C)c3)C2)c(=O)c1 ZINC000583621480 560777014 /nfs/dbraw/zinc/77/70/14/560777014.db2.gz QXKOWTMBPKEEGC-QGZVFWFLSA-N 0 0 416.526 1.755 10 0 HDAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)[C@H](OC)c3ccccc3)C2)c(=O)c1 ZINC000583621526 560777064 /nfs/dbraw/zinc/77/70/64/560777064.db2.gz XLMWENRCUIRKHK-GHTZIAJQSA-N 0 0 414.506 1.877 10 0 HDAERN COCCN(C)c1cnn([C@H]2CCCN(Cc3nnc(C4CCC4)n3C)C2)c(=O)c1 ZINC000583621891 560777210 /nfs/dbraw/zinc/77/72/10/560777210.db2.gz LGTXKJLVJSSFBL-KRWDZBQOSA-N 0 0 415.542 1.559 10 0 HDAERN Cn1c2nc(NCCCn3ccnc3)n(CC(=O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000170624336 569249387 /nfs/dbraw/zinc/24/93/87/569249387.db2.gz WAZGROZBMDSZKT-UHFFFAOYSA-N 0 0 407.434 1.005 10 0 HDAERN Cc1cc2c(ncnc2N2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1 ZINC000328606392 569418474 /nfs/dbraw/zinc/41/84/74/569418474.db2.gz RJAPTOQYLAUKIX-HOCLYGCPSA-N 0 0 412.519 1.969 10 0 HDAERN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)CO2 ZINC000005058850 132299903 /nfs/dbraw/zinc/29/99/03/132299903.db2.gz CGODJPQNYLQHEQ-UHFFFAOYSA-N 0 0 409.508 1.455 10 0 HDAERN COCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000012481665 132360949 /nfs/dbraw/zinc/36/09/49/132360949.db2.gz LDLMKDZTKIOPHX-ROUUACIJSA-N 0 0 421.513 1.924 10 0 biogenic HDAERN CS[C@@H]1O[C@H](COC(C)=O)C[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000044021407 525848106 /nfs/dbraw/zinc/84/81/06/525848106.db2.gz YYWBUGQGRWKBTC-XJTZBENFSA-N 0 0 407.444 1.624 10 0 in-vitro HDAERN CCOC(=O)N1CCC(Nc2nc(Cl)nc(NCCN3CCOCC3)n2)CC1 ZINC000020167833 558343073 /nfs/dbraw/zinc/34/30/73/558343073.db2.gz JWMCKPVKGHMCQL-UHFFFAOYSA-N 0 0 413.910 1.302 10 0 HDAERN CCON1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)CCC(=O)c1ccccc1)CC2 ZINC000072145593 558534787 /nfs/dbraw/zinc/53/47/87/558534787.db2.gz HSCREROJJWWAGP-QGZVFWFLSA-N 0 0 416.474 1.984 10 0 HDAERN CCOC(=O)[C@H](C[C@H](C(=O)OCC)[C@H](O)C(F)(F)F)NC(=O)c1ccccc1 ZINC000034650944 558782500 /nfs/dbraw/zinc/78/25/00/558782500.db2.gz ZHUZGBVQYFXUDV-IHRRRGAJSA-N 0 0 405.369 1.841 10 0 HDAERN C=CC(=O)O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](OC(=O)CC)[C@@H]1NC(C)=O ZINC000069593530 558878467 /nfs/dbraw/zinc/87/84/67/558878467.db2.gz MUDHCNQKCXNISU-WCPWDIOKSA-N 0 0 419.430 1.381 10 0 HDAERN COc1cccc(S(=O)(=O)N2CCCN([C@@H]3CCN(CC4CC4)C3=O)CC2)c1 ZINC000097088224 558991236 /nfs/dbraw/zinc/99/12/36/558991236.db2.gz KSVXPFROMIJVDM-LJQANCHMSA-N 0 0 407.536 1.403 10 0 HDAERN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCc2cnn(C)c2)cc1C ZINC000011874564 559264637 /nfs/dbraw/zinc/26/46/37/559264637.db2.gz PSCRMGHTPQQQCG-LJQANCHMSA-N 0 0 413.522 1.129 10 0 HDAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2cnn(C)c2)cc1C ZINC000011874563 559264659 /nfs/dbraw/zinc/26/46/59/559264659.db2.gz PSCRMGHTPQQQCG-IBGZPJMESA-N 0 0 413.522 1.129 10 0 HDAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)Cc3ccc(C)c(O)c3)C2)c(=O)c1 ZINC000583615132 560776039 /nfs/dbraw/zinc/77/60/39/560776039.db2.gz GTZUTYVSCQMXHT-SFHVURJKSA-N 0 0 414.506 1.746 10 0 HDAERN Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCC(C)CC3)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000020848508 568644708 /nfs/dbraw/zinc/64/47/08/568644708.db2.gz MBGQLJJAIGTCKB-RBUKOAKNSA-N 0 0 419.547 1.970 10 0 HDAERN O=C(Cn1ncn2c(cc3ccccc32)c1=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000021160838 568674333 /nfs/dbraw/zinc/67/43/33/568674333.db2.gz FQQULNCPTUACIW-UHFFFAOYSA-N 0 0 405.414 1.227 10 0 HDAERN COc1ccccc1-c1cc2n(n1)c(=O)c(CCC(=O)N1CCOCC1)c(C)n2C ZINC000035448428 569037472 /nfs/dbraw/zinc/03/74/72/569037472.db2.gz ISJRADIBMGZSMX-UHFFFAOYSA-N 0 0 410.474 1.808 10 0 HDAERN COC(=O)C1=NN(C(=O)c2ccncc2)[C@H](c2ccccc2)[C@H]1CN1CCNC1=S ZINC000048547935 569358833 /nfs/dbraw/zinc/35/88/33/569358833.db2.gz JRVPYIRSXUTPAW-FUHWJXTLSA-N 0 0 423.498 1.614 10 0 HDAERN O=C(c1cccc2c1OCO2)N1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328605023 569417842 /nfs/dbraw/zinc/41/78/42/569417842.db2.gz LZMDXSWDXXKKEA-HOCLYGCPSA-N 0 0 412.446 1.020 10 0 HDAERN Cc1ccccc1OCC(=O)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328606088 569418334 /nfs/dbraw/zinc/41/83/34/569418334.db2.gz QKBWWSOOJARKLG-MJGOQNOKSA-N 0 0 412.490 1.365 10 0 HDAERN Cc1nc(S(=O)(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)cn1C ZINC000328606986 569418789 /nfs/dbraw/zinc/41/87/89/569418789.db2.gz UKUOOHLXCWFDAZ-OAHLLOKOSA-N 0 0 408.528 1.156 10 0 HDAERN COc1ccc(CC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CC[NH2+]CC3)C2)cc1 ZINC000022920596 291196356 /nfs/dbraw/zinc/19/63/56/291196356.db2.gz LJXCSFKYBUIJJL-OALUTQOASA-N 0 0 403.523 1.472 10 0 HDAERN Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ncc[nH]3)n2)cc1 ZINC000015674585 291198903 /nfs/dbraw/zinc/19/89/03/291198903.db2.gz QHNORXYKOHXOJV-HIFRSBDPSA-N 0 0 403.464 1.383 10 0 HDAERN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)CN21)NC1CC1 ZINC000015708313 291199484 /nfs/dbraw/zinc/19/94/84/291199484.db2.gz URXODQZHKHXADB-VBQJREDUSA-N 0 0 422.888 1.209 10 0 biogenic HDAERN CCOC(=O)CCN1C(=O)C(NC(=O)c2ccccc2)=CC[C@]1(O)C(F)(F)F ZINC000032628974 520677684 /nfs/dbraw/zinc/67/76/84/520677684.db2.gz FNLBGWYVUDKBSY-KRWDZBQOSA-N 0 0 400.353 1.737 10 0 HDAERN CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCc1csc(C)n1 ZINC000020600658 521482597 /nfs/dbraw/zinc/48/25/97/521482597.db2.gz OODNZHXYNHBQJF-QGZVFWFLSA-N 0 0 402.520 1.857 10 0 HDAERN O=C(Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2)Nc1cccc(F)c1 ZINC000032641560 527384398 /nfs/dbraw/zinc/38/43/98/527384398.db2.gz WUXDUPUNJIKIOB-UHFFFAOYSA-N 0 0 405.389 1.731 10 0 HDAERN CN(Cc1ccccc1)S(=O)(=O)N[C@@]1(CO)CCCN(C(=O)OC(C)(C)C)C1 ZINC000711778954 557237994 /nfs/dbraw/zinc/23/79/94/557237994.db2.gz GCDHJOLYIUSOFK-IBGZPJMESA-N 0 0 413.540 1.715 10 0 HDAERN CC[C@@H](C)NC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 ZINC000064565487 558305121 /nfs/dbraw/zinc/30/51/21/558305121.db2.gz SDGSEUOGLRGABO-OAHLLOKOSA-N 0 0 403.527 1.626 10 0 HDAERN COC(=O)c1nn(C2CCOCC2)c(N)c1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254379 559135544 /nfs/dbraw/zinc/13/55/44/559135544.db2.gz LKUXDXUSECJNGV-CYBMUJFWSA-N 0 0 410.471 1.912 10 0 HDAERN Cc1ccc2nc(CNc3ccc(NC(=O)CN4CCOCC4)cc3)cc(=O)n2c1 ZINC000012553593 568854685 /nfs/dbraw/zinc/85/46/85/568854685.db2.gz GHOHUEKDBHXNSH-UHFFFAOYSA-N 0 0 407.474 1.886 10 0 HDAERN COCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831310 569394276 /nfs/dbraw/zinc/39/42/76/569394276.db2.gz ZVHDCBYSTNOVEG-UHFFFAOYSA-N 0 0 423.448 1.927 10 0 HDAERN Cc1cc(NC(=O)[C@H](C)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602975 569416722 /nfs/dbraw/zinc/41/67/22/569416722.db2.gz DNVGPUYFELMBTK-GJZGRUSLSA-N 0 0 416.482 1.385 10 0 HDAERN O=C(c1ccc(Cl)cc1O)N1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328602949 569416797 /nfs/dbraw/zinc/41/67/97/569416797.db2.gz DHVQNAPBPOJDLS-HOCLYGCPSA-N 0 0 418.881 1.651 10 0 HDAERN O=c1cc(N2CCC2)cnn1[C@@H]1CCCN(S(=O)(=O)c2cnn(CC3CC3)c2)C1 ZINC000328604680 569417723 /nfs/dbraw/zinc/41/77/23/569417723.db2.gz KVEBNYOFDQQQRC-MRXNPFEDSA-N 0 0 418.523 1.086 10 0 HDAERN Cc1cccn(CC(=O)N2C[C@H]3CCC[C@@]3(c3nc(-c4cnccn4)no3)C2)c1=O ZINC000328606476 569418387 /nfs/dbraw/zinc/41/83/87/569418387.db2.gz RQNJFRJELVFJOW-QVKFZJNVSA-N 0 0 406.446 1.577 10 0 HDAERN COc1ccsc1C(=O)N1CCC[C@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328606527 569418543 /nfs/dbraw/zinc/41/85/43/569418543.db2.gz RXRAIMFLWZFYER-AWEZNQCLSA-N 0 0 404.492 1.627 10 0 HDAERN O=C(c1c[nH]nc1[C@H]1CCCN(Cc2nc(-c3ccoc3)no2)C1)N1CCOCC1 ZINC000328607570 569419162 /nfs/dbraw/zinc/41/91/62/569419162.db2.gz WMLYRAMVEUVUIQ-AWEZNQCLSA-N 0 0 412.450 1.905 10 0 HDAERN CCCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)N1CCC(C)CC1 ZINC000008601939 571090502 /nfs/dbraw/zinc/09/05/02/571090502.db2.gz JWHDASKUDFQOHG-UHFFFAOYSA-N 0 0 404.536 1.935 10 0 HDAERN COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc3ccccc32)nn1 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O=C(COc1ccc2ccccc2c1)NN1S(=O)(=O)c2ccccc2S1(=O)=O ZINC000003583944 568917316 /nfs/dbraw/zinc/91/73/16/568917316.db2.gz PMNXZPIKRYCPES-UHFFFAOYSA-N 0 0 418.452 1.643 10 0 HDAERN Cc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)NCc4ccco4)C[C@@H](C2)O3)cc1 ZINC000065225168 569199574 /nfs/dbraw/zinc/19/95/74/569199574.db2.gz QTXZSFXHJHAFEN-CALCHBBNSA-N 0 0 405.476 1.572 10 0 HDAERN COC(=O)c1cn(CC(OC)OC)c(C(=O)OC)c(OCc2ccccc2)c1=O ZINC000199562713 569355475 /nfs/dbraw/zinc/35/54/75/569355475.db2.gz QBJPWCRXDNYWTK-UHFFFAOYSA-N 0 0 405.403 1.619 10 0 HDAERN Cc1cc2c(ncnc2N2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1 ZINC000328606395 569418382 /nfs/dbraw/zinc/41/83/82/569418382.db2.gz RJAPTOQYLAUKIX-ZBFHGGJFSA-N 0 0 412.519 1.969 10 0 HDAERN Cc1ccn2c(CN3CCC[C@@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)cnc2c1 ZINC000328608547 569419533 /nfs/dbraw/zinc/41/95/33/569419533.db2.gz ZNKWRIZRGNVZIS-XLIONFOSSA-N 0 0 408.506 1.608 10 0 HDAERN COCCN1C(=O)C[C@@H](CNc2nc(C)nc(N(C)C)n2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328602158 571307389 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CCOC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OCCOC ZINC000020609456 558389478 /nfs/dbraw/zinc/38/94/78/558389478.db2.gz QQQVQTGUXYVVBB-FQEVSTJZSA-N 0 0 402.403 1.104 10 0 HDAERN CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)[C@@H]1Cc3ccccc3O1)CC2 ZINC000072157917 558544243 /nfs/dbraw/zinc/54/42/43/558544243.db2.gz WIOJCBMPSHCBNA-RDJZCZTQSA-N 0 0 402.447 1.324 10 0 HDAERN C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCN(c2cc(=O)n(C)c(=O)n2C)CC1 ZINC000065024288 558589267 /nfs/dbraw/zinc/58/92/67/558589267.db2.gz LBFCWIMHAONOMH-CQSZACIVSA-N 0 0 420.897 1.244 10 0 HDAERN Cc1cc2c(cc1S(=O)(=O)N1CCN(Cc3ccccc3)CC1)OCC(=O)N2 ZINC000020491677 560717358 /nfs/dbraw/zinc/71/73/58/560717358.db2.gz CTMRIKKBPTWIAL-UHFFFAOYSA-N 0 0 401.488 1.832 10 0 HDAERN O=C(Cc1c(F)cccc1F)N1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328602937 569416781 /nfs/dbraw/zinc/41/67/81/569416781.db2.gz DGEOVRRZHDTILE-HOCLYGCPSA-N 0 0 418.444 1.499 10 0 HDAERN O=S(=O)(C1CCOCC1)N1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1 ZINC000328605294 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560777613 /nfs/dbraw/zinc/77/76/13/560777613.db2.gz HCMOYEUIWSFYKM-HNNXBMFYSA-N 0 0 410.482 1.085 10 0 HDAERN CCC(CC)[C@H](NC(C)=O)[C@H]1[C@@H](O)[C@H](C(=O)OC)C[C@@H]1NC(=O)OC(C)(C)C ZINC000514287277 569026759 /nfs/dbraw/zinc/02/67/59/569026759.db2.gz YMZFCNQNTWLIEW-XAJHFOFHSA-N 0 0 400.516 1.991 10 0 HDAERN O=C(NCc1ccc(Cl)cc1)c1cc(=O)nc2sc(N3CCOCC3)nn21 ZINC000064836451 569104677 /nfs/dbraw/zinc/10/46/77/569104677.db2.gz PFWAJUVAGXPRHJ-UHFFFAOYSA-N 0 0 405.867 1.571 10 0 HDAERN O=C(CN1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1)OCc1ccccc1 ZINC000328605427 569417958 /nfs/dbraw/zinc/41/79/58/569417958.db2.gz NOOVKJZWRGVPPO-QUCCMNQESA-N 0 0 412.490 1.195 10 0 HDAERN O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NC[C@H]1CCCO1 ZINC000021527745 571314979 /nfs/dbraw/zinc/31/49/79/571314979.db2.gz ANXOHGLKVQEIAA-SNVBAGLBSA-N 0 0 402.856 1.130 10 0 HDAERN COCCCNC(=O)[C@H]1CN(C(=O)NC(C)C)C[C@@H]1c1ccc(OC)cc1OC ZINC000036060670 571317250 /nfs/dbraw/zinc/31/72/50/571317250.db2.gz AJDWKXGTJLLRHP-MSOLQXFVSA-N 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Cn1c2ccc(S(=O)(=O)CC(=O)Nc3ccc4c(c3)OCCO4)cc2n(C)c1=O ZINC000045969977 527103845 /nfs/dbraw/zinc/10/38/45/527103845.db2.gz OBEHRMBNTZNRSD-UHFFFAOYSA-N 0 0 417.443 1.061 10 0 HDAERN CC[C@H](C)NC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 ZINC000064565488 558304972 /nfs/dbraw/zinc/30/49/72/558304972.db2.gz SDGSEUOGLRGABO-HNNXBMFYSA-N 0 0 403.527 1.626 10 0 HDAERN C[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)C4CCCCC4)CC3)cc2NC1=O ZINC000064890010 558532601 /nfs/dbraw/zinc/53/26/01/558532601.db2.gz IDFQIECWAWDCLP-CQSZACIVSA-N 0 0 421.519 1.819 10 0 HDAERN COc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)C4CCCCC4)C[C@@H](C2)O3)cc1 ZINC000065225110 558662212 /nfs/dbraw/zinc/66/22/12/558662212.db2.gz WFKXINRTDGLBFD-HDICACEKSA-N 0 0 408.520 1.876 10 0 HDAERN O=C(c1ccc(Cl)cc1)N(CCS(=O)(=O)N1CCNCC1)C[C@@H]1CCCO1 ZINC000015868786 558759509 /nfs/dbraw/zinc/75/95/09/558759509.db2.gz WUNJMPOYLDCDKT-KRWDZBQOSA-N 0 0 415.943 1.196 10 0 HDAERN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O 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/nfs/dbraw/zinc/45/98/52/558459852.db2.gz GFPZIAKCJILCRW-ZKPRYKGHSA-N 0 0 413.426 1.548 10 0 in-vitro HDAERN C=CC(=O)O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)CC)[C@@H]1NC(C)=O ZINC000069593525 558878491 /nfs/dbraw/zinc/87/84/91/558878491.db2.gz MUDHCNQKCXNISU-FTADXUQISA-N 0 0 419.430 1.381 10 0 HDAERN CCC(CC)[C@@H](NC(C)=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@H](C(=O)OC)[C@H]1O ZINC000072191288 558930917 /nfs/dbraw/zinc/93/09/17/558930917.db2.gz YMZFCNQNTWLIEW-MZBWOGCUSA-N 0 0 400.516 1.991 10 0 HDAERN CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1O ZINC000077269489 559000194 /nfs/dbraw/zinc/00/01/94/559000194.db2.gz GFPZIAKCJILCRW-UFLNNZOMSA-N 0 0 413.426 1.548 10 0 in-vitro HDAERN CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NC[C@H]1CCCO1)cn2C ZINC000005042318 559235748 /nfs/dbraw/zinc/23/57/48/559235748.db2.gz CKIORHDFVFDNIT-CQSZACIVSA-N 0 0 421.519 1.478 10 0 HDAERN CCc1nn(CC(=O)NCCCN2CCOCC2)c(=O)c2cc3cc(F)ccc3n21 ZINC000020384687 568602971 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410.452 1.059 10 0 HDAERN CC(C)c1nc(S(=O)(=O)N2CCC[C@H](n3ncc(N4CCC4)cc3=O)C2)c[nH]1 ZINC000328602716 569416571 /nfs/dbraw/zinc/41/65/71/569416571.db2.gz CLFZWMBTPPVEKC-AWEZNQCLSA-N 0 0 406.512 1.326 10 0 HDAERN O=C(CN1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1)OCc1ccccc1 ZINC000328605426 569418004 /nfs/dbraw/zinc/41/80/04/569418004.db2.gz NOOVKJZWRGVPPO-ICSRJNTNSA-N 0 0 412.490 1.195 10 0 HDAERN O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCCN(Cc2nc3c(s2)CCC3)C1 ZINC000328606931 569418723 /nfs/dbraw/zinc/41/87/23/569418723.db2.gz UAQWZMGRGRTCEU-HNNXBMFYSA-N 0 0 415.563 1.987 10 0 HDAERN CCNC(=O)N1C[C@H](C(=O)N2CCOCC2)C[C@@H](c2ccc(OC)c(OC)c2)C1 ZINC000034711014 571313594 /nfs/dbraw/zinc/31/35/94/571313594.db2.gz MPMUZMWEDCECPB-IAGOWNOFSA-N 0 0 405.495 1.698 10 0 HDAERN COC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000004270725 291194592 /nfs/dbraw/zinc/19/45/92/291194592.db2.gz UDDDJMDKYNUALZ-KRWDZBQOSA-N 0 0 403.460 1.767 10 0 HDAERN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)NC1CCCC1 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O=C(Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2)Nc1ccc(F)cc1F ZINC000032641852 527384211 /nfs/dbraw/zinc/38/42/11/527384211.db2.gz YMEXHVCDLSUZER-UHFFFAOYSA-N 0 0 423.379 1.870 10 0 HDAERN CN1C(=O)[C@H](CC(=O)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N(C)C1=O ZINC000001443769 557265121 /nfs/dbraw/zinc/26/51/21/557265121.db2.gz ULPJKNUXQZJOSI-AWEZNQCLSA-N 0 0 407.858 1.299 10 0 HDAERN CCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCCOC ZINC000020609457 558389535 /nfs/dbraw/zinc/38/95/35/558389535.db2.gz QQQVQTGUXYVVBB-HXUWFJFHSA-N 0 0 402.403 1.104 10 0 HDAERN CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(OCc2ccccn2)CC1 ZINC000012448630 558415504 /nfs/dbraw/zinc/41/55/04/558415504.db2.gz FNNSYHIXJQMDMA-FQEVSTJZSA-N 0 0 402.539 1.826 10 0 HDAERN COc1ccc2c(c1OC)[C@@]13CC(=O)N(C)[C@@]14C[C@@H]2O[C@@]4(OC)[C@@H](OC)[C@@H](O)C3 ZINC000096023764 559089673 /nfs/dbraw/zinc/08/96/73/559089673.db2.gz OUWUCZBFYDREBB-XDBOFGOVSA-N 0 0 405.447 1.140 10 0 HDAERN COc1ccc(C(=O)N2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c(C)c1 ZINC000328604022 559177040 /nfs/dbraw/zinc/17/70/40/559177040.db2.gz ICTBLWDPOZOJCB-WMZOPIPTSA-N 0 0 412.490 1.609 10 0 HDAERN CCOC(=O)[C@@H]1CCCN(C(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)C1 ZINC000020862999 568646171 /nfs/dbraw/zinc/64/61/71/568646171.db2.gz QMDHESLVBMWDHG-CYBMUJFWSA-N 0 0 400.410 1.590 10 0 HDAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CC2CCOCC2)c(F)c1 ZINC000015071460 568749346 /nfs/dbraw/zinc/74/93/46/568749346.db2.gz KQIZNGDXYZSMFE-IBGZPJMESA-N 0 0 407.486 1.410 10 0 HDAERN Cc1nn(Cc2ccc(C(=O)NC3CC3)cc2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000065138545 569183812 /nfs/dbraw/zinc/18/38/12/569183812.db2.gz JITNJRMCPNQQCT-UHFFFAOYSA-N 0 0 418.519 1.461 10 0 HDAERN CC(C)Cc1nc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)no1 ZINC000328602201 569416550 /nfs/dbraw/zinc/41/65/50/569416550.db2.gz ATCFVURNZXXSLI-MRXNPFEDSA-N 0 0 416.526 1.623 10 0 HDAERN Cn1c(=O)ccn(CC(=O)N2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)c1=O ZINC000328605059 569417802 /nfs/dbraw/zinc/41/78/02/569417802.db2.gz MCULTTJAAXRTLN-HNNXBMFYSA-N 0 0 413.409 1.490 10 0 HDAERN O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCCN(Cc2cccc3c2OCO3)C1 ZINC000328608539 569419473 /nfs/dbraw/zinc/41/94/73/569419473.db2.gz ZLJLJSIIHDOJKW-KRWDZBQOSA-N 0 0 412.490 1.770 10 0 HDAERN COCc1ccc(C(=O)N2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)cc1 ZINC000328608601 569419604 /nfs/dbraw/zinc/41/96/04/569419604.db2.gz ZYHIHMWIWYOHHR-LJQANCHMSA-N 0 0 412.490 1.704 10 0 HDAERN COc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1 ZINC000009526777 571265918 /nfs/dbraw/zinc/26/59/18/571265918.db2.gz IPTOQAVATICCMO-UHFFFAOYSA-N 0 0 424.476 1.862 10 0 HDAERN CCc1cc(=O)n2nc(NC[C@H]3CCn4ncc(C(=O)NC(C)C)c4C3)sc2n1 ZINC000583623075 571309777 /nfs/dbraw/zinc/30/97/77/571309777.db2.gz QAFJWDPQLQFPHF-LBPRGKRZSA-N 0 0 415.523 1.723 10 0 HDAERN CCNC(=O)N1C[C@@H](C(=O)N2CCOCC2)C[C@@H](c2ccc(OC)c(OC)c2)C1 ZINC000034711012 571313535 /nfs/dbraw/zinc/31/35/35/571313535.db2.gz MPMUZMWEDCECPB-SJORKVTESA-N 0 0 405.495 1.698 10 0 HDAERN COCCCNC(=O)[C@@H]1CN(C(=O)NC(C)C)C[C@@H]1c1ccc(OC)cc1OC ZINC000036060668 571317319 /nfs/dbraw/zinc/31/73/19/571317319.db2.gz AJDWKXGTJLLRHP-QZTJIDSGSA-N 0 0 407.511 1.990 10 0 HDAERN O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccs3)CO[C@H]12 ZINC000004222840 291199868 /nfs/dbraw/zinc/19/98/68/291199868.db2.gz MGVSTBHSYAPWML-SJXGUFTOSA-N 0 0 416.521 1.620 10 0 biogenic HDAERN COC(=O)C1=C(C)OC(=O)[C@]12c1cc(Br)ccc1NC(N)=C2C(=O)OC ZINC000020568998 522888144 /nfs/dbraw/zinc/88/81/44/522888144.db2.gz BFHXTWCDXWYTKV-QGZVFWFLSA-N 0 0 423.219 1.460 10 0 HDAERN COc1ccccc1NC(=O)Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2 ZINC000032641780 524605833 /nfs/dbraw/zinc/60/58/33/524605833.db2.gz KWTVGRIDWASGEQ-UHFFFAOYSA-N 0 0 417.425 1.600 10 0 HDAERN Cc1ccc(N2CCN(C(=O)Cn3ccc4c3n(C)c(=O)n(C)c4=O)CC2)c(C)c1 ZINC000065030996 558596777 /nfs/dbraw/zinc/59/67/77/558596777.db2.gz QNLWXSIETCMWJG-UHFFFAOYSA-N 0 0 409.490 1.004 10 0 HDAERN CCOC(=O)[C@H](C[C@H](NC(=O)c1ccccc1)C(=O)OCC)[C@H](O)C(F)(F)F ZINC000034650946 558782446 /nfs/dbraw/zinc/78/24/46/558782446.db2.gz ZHUZGBVQYFXUDV-RDBSUJKOSA-N 0 0 405.369 1.841 10 0 HDAERN COc1ccc(C(=O)N2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c(C)c1 ZINC000328604020 559177050 /nfs/dbraw/zinc/17/70/50/559177050.db2.gz ICTBLWDPOZOJCB-AEFFLSMTSA-N 0 0 412.490 1.609 10 0 HDAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c(=O)c1 ZINC000583621546 560777047 /nfs/dbraw/zinc/77/70/47/560777047.db2.gz ZXNDFMJWOUYNOE-HNNXBMFYSA-N 0 0 402.499 1.650 10 0 HDAERN O=C(Cn1ncn2c(cc3ccccc32)c1=O)N1CCN(Cc2ccccc2)CC1 ZINC000020862750 568646146 /nfs/dbraw/zinc/64/61/46/568646146.db2.gz GWBKMKBEMRDDNN-UHFFFAOYSA-N 0 0 401.470 1.994 10 0 HDAERN COCCn1cc([C@H]2[C@H](CNC(=O)Cc3ccc[nH]3)CC(=O)N2C(C)(C)C)cn1 ZINC000506072278 568926532 /nfs/dbraw/zinc/92/65/32/568926532.db2.gz LEBLZLVAMBFZMK-MGPUTAFESA-N 0 0 401.511 1.905 10 0 HDAERN COCCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)CC(C)C)CC1 ZINC000036212448 569112260 /nfs/dbraw/zinc/11/22/60/569112260.db2.gz 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0 in-vitro HDAERN O=C(Cc1cccc(F)c1)N1CCC[C@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328602326 569416496 /nfs/dbraw/zinc/41/64/96/569416496.db2.gz BCSOVGVCUSFAAL-SFHVURJKSA-N 0 0 400.454 1.625 10 0 HDAERN Cc1ccc(S(=O)(=O)N2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)c(F)c1 ZINC000328607369 569418945 /nfs/dbraw/zinc/41/89/45/569418945.db2.gz VYGUXEDTEPQOAH-OAHLLOKOSA-N 0 0 406.483 1.927 10 0 HDAERN O=C(c1c(F)cccc1F)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328608160 569419453 /nfs/dbraw/zinc/41/94/53/569419453.db2.gz YIZYOUJWVCLICX-HIFRSBDPSA-N 0 0 404.417 1.570 10 0 HDAERN CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@H]2[C@@H]1C ZINC000030884159 291192800 /nfs/dbraw/zinc/19/28/00/291192800.db2.gz PDGXOCVWXLDDRU-CUALPGCMSA-N 0 0 409.571 1.992 10 0 HDAERN Cn1c2nnc(CCC(=O)N3CCN(c4ccccn4)CC3)n2c2ccccc2c1=O ZINC000006803118 132317784 /nfs/dbraw/zinc/31/77/84/132317784.db2.gz QIRHYWPAHBXIPK-UHFFFAOYSA-N 0 0 417.473 1.258 10 0 HDAERN CC(=O)N[C@H]1[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1 ZINC000044018966 519701537 /nfs/dbraw/zinc/70/15/37/519701537.db2.gz GFPZIAKCJILCRW-ZQMBKUMFSA-N 0 0 413.426 1.548 10 0 in-vitro HDAERN CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3ccco3)n2-c2oc(N)nc2[C@@H]1c1ccco1 ZINC000020549763 519742657 /nfs/dbraw/zinc/74/26/57/519742657.db2.gz JJIZERJPBLFSAC-BRADTZPFSA-N 0 0 423.381 1.263 10 0 HDAERN Nn1c(SCCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)nnc1-c1cccnc1 ZINC000020290679 558353878 /nfs/dbraw/zinc/35/38/78/558353878.db2.gz GIGZFZVKSNMBKV-UHFFFAOYSA-N 0 0 409.431 1.058 10 0 HDAERN CCN1C(=O)c2c(C(=O)NC3CC3)ncn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000064953232 558534871 /nfs/dbraw/zinc/53/48/71/558534871.db2.gz LGFCILUBCVDKKM-OAQYLSRUSA-N 0 0 413.453 1.465 10 0 HDAERN CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)[C@H]1Cc3ccccc3O1)CC2 ZINC000072157920 558544279 /nfs/dbraw/zinc/54/42/79/558544279.db2.gz WIOJCBMPSHCBNA-DOTOQJQBSA-N 0 0 402.447 1.324 10 0 HDAERN CO[C@@H]1CN(C(=O)c2ccccc2-n2cccn2)CC(=O)N(Cc2cccnc2)C1 ZINC000014541449 558660155 /nfs/dbraw/zinc/66/01/55/558660155.db2.gz OTLNIIZLGNQCBI-SFHVURJKSA-N 0 0 405.458 1.767 10 0 HDAERN CC(=O)O[C@@H]1CO[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000038246407 558811069 /nfs/dbraw/zinc/81/10/69/558811069.db2.gz NAGHJYXWJQCCPK-LMLFDSFASA-N 0 0 420.629 1.502 10 0 in-vitro HDAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)c3cnn4c3CCCC4)C2)c(=O)c1 ZINC000583621415 560776919 /nfs/dbraw/zinc/77/69/19/560776919.db2.gz GLTDGEYUZSQBMB-INIZCTEOSA-N 0 0 414.510 1.336 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)c3cnn4c3CCCC4)C2)c(=O)c1 ZINC000583621416 560776922 /nfs/dbraw/zinc/77/69/22/560776922.db2.gz GLTDGEYUZSQBMB-MRXNPFEDSA-N 0 0 414.510 1.336 10 0 HDAERN CSc1cc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)ccn1 ZINC000583622201 560777493 /nfs/dbraw/zinc/77/74/93/560777493.db2.gz XDGLXXAHKVZNCP-CQSZACIVSA-N 0 0 415.519 1.465 10 0 HDAERN Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCC(C)CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000020848499 568644685 /nfs/dbraw/zinc/64/46/85/568644685.db2.gz MBGQLJJAIGTCKB-MOPGFXCFSA-N 0 0 419.547 1.970 10 0 HDAERN O=C(NCc1ccco1)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1 ZINC000006867810 569159181 /nfs/dbraw/zinc/15/91/81/569159181.db2.gz UCPCZTMBYQMOKO-OAHLLOKOSA-N 0 0 415.471 1.838 10 0 HDAERN O=C(NCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1 ZINC000006867812 569159224 /nfs/dbraw/zinc/15/92/24/569159224.db2.gz UCPCZTMBYQMOKO-HNNXBMFYSA-N 0 0 415.471 1.838 10 0 HDAERN C[C@@H]1CCC[C@H](NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1C ZINC000005035735 569255682 /nfs/dbraw/zinc/25/56/82/569255682.db2.gz IREHZIJXPHLVLZ-NFAWXSAZSA-N 0 0 409.508 1.741 10 0 HDAERN CC1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)N(C)c2nncs2)CC1 ZINC000253432138 569370004 /nfs/dbraw/zinc/37/00/04/569370004.db2.gz IYDUZECSLFIKTA-UHFFFAOYSA-N 0 0 416.550 1.784 10 0 HDAERN Cc1cc(NC(=O)[C@@H](C)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)on1 ZINC000328602976 569416746 /nfs/dbraw/zinc/41/67/46/569416746.db2.gz DNVGPUYFELMBTK-HUUCEWRRSA-N 0 0 416.482 1.385 10 0 HDAERN Cn1c(=O)ccn(CC(=O)N2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)c1=O ZINC000328605060 569417857 /nfs/dbraw/zinc/41/78/57/569417857.db2.gz MCULTTJAAXRTLN-OAHLLOKOSA-N 0 0 413.409 1.490 10 0 HDAERN Cc1ccccc1OCC(=O)N1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328606087 569418275 /nfs/dbraw/zinc/41/82/75/569418275.db2.gz QKBWWSOOJARKLG-HKUYNNGSSA-N 0 0 412.490 1.365 10 0 HDAERN O=C(c1ccco1)N1CCC(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)CC1 ZINC000069949668 571250815 /nfs/dbraw/zinc/25/08/15/571250815.db2.gz JYPGQLFMSXRBNY-UHFFFAOYSA-N 0 0 402.495 1.882 10 0 HDAERN COC1(c2nc(Cc3ccccc3)no2)CCN(CC(=O)Nc2cc(C)on2)CC1 ZINC000578557701 571307314 /nfs/dbraw/zinc/30/73/14/571307314.db2.gz IXUSDPYWFKZLAW-UHFFFAOYSA-N 0 0 411.462 2.533 10 0 HDAERN COCC(=O)N1CC[C@H]2CC(=O)N(CCc3cccc(OC)c3OC)CC[C@H]2C1 ZINC000015672748 291194982 /nfs/dbraw/zinc/19/49/82/291194982.db2.gz UVMXVKDGSLONNS-ROUUACIJSA-N 0 0 404.507 1.980 10 0 HDAERN CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cccc1OC ZINC000020175469 520589419 /nfs/dbraw/zinc/58/94/19/520589419.db2.gz LPKKBQSWGOEDJG-PTNGSMBKSA-N 0 0 406.460 1.989 10 0 HDAERN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(C)CC3)cc21 ZINC000040450302 521156121 /nfs/dbraw/zinc/15/61/21/521156121.db2.gz CUDLPLIWOIQTNU-UHFFFAOYSA-N 0 0 416.341 1.684 10 0 HDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3)n2-c2oc(N)nc2[C@@H]1c1ccccc1 ZINC000020220450 558348957 /nfs/dbraw/zinc/34/89/57/558348957.db2.gz MVUGUEMHFSFUDT-ASNKMWSDSA-N 0 0 415.405 1.299 10 0 HDAERN Cn1c2ccnn2c(=O)cc1C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000065168456 558652948 /nfs/dbraw/zinc/65/29/48/558652948.db2.gz MVLFVTOUHMULNP-UHFFFAOYSA-N 0 0 408.430 1.880 10 0 HDAERN O=C([O-])C1=C(C[n+]2ccccc2)CS[C@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 ZINC000003202700 560188934 /nfs/dbraw/zinc/18/89/34/560188934.db2.gz CZTQZXZIADLWOZ-QAPCUYQASA-O 0 0 416.504 1.017 10 0 in-vitro HDAERN COCCNC(=O)c1c[nH]nc1[C@H]1CCCN(C[C@H](O)c2cc(F)ccc2F)C1 ZINC000583623558 560776561 /nfs/dbraw/zinc/77/65/61/560776561.db2.gz HAFCGIGRYRIPKQ-UGSOOPFHSA-N 0 0 408.449 1.977 10 0 HDAERN COCCn1c(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2cccnc21 ZINC000047146740 560882638 /nfs/dbraw/zinc/88/26/38/560882638.db2.gz BSDMXLKCDMHNIH-UHFFFAOYSA-N 0 0 403.464 1.515 10 0 HDAERN Cc1ccc(NS(=O)(=O)c2ccccc2)c(=O)n1CC(=O)NCc1ccco1 ZINC000096386521 568743076 /nfs/dbraw/zinc/74/30/76/568743076.db2.gz SMUSCYFAFYPOIU-UHFFFAOYSA-N 0 0 401.444 1.867 10 0 HDAERN O=C(NCCCO)c1nnsc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000025183840 568759684 /nfs/dbraw/zinc/75/96/84/568759684.db2.gz LBGZYVMWUHRPQI-UHFFFAOYSA-N 0 0 424.914 1.658 10 0 HDAERN COCCN1[C@H]2CCN(C(=O)OCc3ccccc3)C[C@]2(CO)CCS1(=O)=O ZINC000575444742 569039353 /nfs/dbraw/zinc/03/93/53/569039353.db2.gz HOUZWQYYTAVTBI-HKUYNNGSSA-N 0 0 412.508 1.058 10 0 HDAERN O=S(=O)(NCCO)c1ccc(-c2cnc3ccc(NC4CCOCC4)nn32)cc1 ZINC000115115644 569359321 /nfs/dbraw/zinc/35/93/21/569359321.db2.gz UQQALGSREUFMIV-UHFFFAOYSA-N 0 0 417.491 1.258 10 0 HDAERN COc1ccc(CC(=O)N2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)cc1 ZINC000328603993 569417140 /nfs/dbraw/zinc/41/71/40/569417140.db2.gz IBNUHLWVAXTSMR-GOSISDBHSA-N 0 0 412.490 1.495 10 0 HDAERN CNS(=O)(=O)CC(=O)N1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1 ZINC000328604093 569417233 /nfs/dbraw/zinc/41/72/33/569417233.db2.gz IMJYJSGJRLVWHX-DNVCBOLYSA-N 0 0 404.492 1.090 10 0 HDAERN O=C(c1cc2ccccc2[nH]1)N1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328604230 569417374 /nfs/dbraw/zinc/41/73/74/569417374.db2.gz JCGQUCJRCQIDGX-WMZOPIPTSA-N 0 0 407.474 1.773 10 0 HDAERN CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](c3n[nH]cc3C(N)=O)C2)cn1C ZINC000328604423 569417381 /nfs/dbraw/zinc/41/73/81/569417381.db2.gz JRQMFLZDXAQJPQ-LLVKDONJSA-N 0 0 409.468 1.377 10 0 HDAERN O=C(c1c[nH]nc1[C@@H]1CCCN(Cc2nc(-c3ccoc3)no2)C1)N1CCOCC1 ZINC000328607571 569419072 /nfs/dbraw/zinc/41/90/72/569419072.db2.gz WMLYRAMVEUVUIQ-CQSZACIVSA-N 0 0 412.450 1.905 10 0 HDAERN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)Nc2nnc(C(F)(F)F)s2)C1 ZINC000328605038 571304389 /nfs/dbraw/zinc/30/43/89/571304389.db2.gz MBCOHQHHWICOCZ-MRVPVSSYSA-N 0 0 417.417 2.393 10 0 HDAERN C[C@H]1Cn2cc(C(=O)NCCN3CCN(C)CC3)c(=O)c3c(Cl)ccc(c32)O1 ZINC000020532023 571314731 /nfs/dbraw/zinc/31/47/31/571314731.db2.gz GWXSSTODSGWWOA-ZDUSSCGKSA-N 0 0 404.898 1.413 10 0 HDAERN Cn1cccc1C(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1 ZINC000012604322 291199109 /nfs/dbraw/zinc/19/91/09/291199109.db2.gz OSLWOUZPGZNWAQ-NHYWBVRUSA-N 0 0 417.263 1.753 10 0 HDAERN COC(=O)CN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OC(C)C)=C1C ZINC000020569052 523170535 /nfs/dbraw/zinc/17/05/35/523170535.db2.gz UHTIHDBCUWLOPW-NRFANRHFSA-N 0 0 411.414 1.764 10 0 HDAERN CCOC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020609241 558389215 /nfs/dbraw/zinc/38/92/15/558389215.db2.gz DZXOYRNGCGYYEE-OAQYLSRUSA-N 0 0 400.431 1.890 10 0 HDAERN Cn1cc(C(=O)n2ccnc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000004930730 559209610 /nfs/dbraw/zinc/20/96/10/559209610.db2.gz YSJZSBTYWFBEFP-UHFFFAOYSA-N 0 0 414.487 1.988 10 0 HDAERN Cc1noc(C)c1CNC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583621104 560776144 /nfs/dbraw/zinc/77/61/44/560776144.db2.gz ILKAXSRWMWCEKU-HNNXBMFYSA-N 0 0 408.462 1.805 10 0 HDAERN COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CCCC3=O)nc(C)n12 ZINC000006749754 568458378 /nfs/dbraw/zinc/45/83/78/568458378.db2.gz KIFDEPKMSZRKSC-UHFFFAOYSA-N 0 0 411.462 1.095 10 0 HDAERN CCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(S(=O)(=O)N(C)C)CC2 ZINC000020920725 568651085 /nfs/dbraw/zinc/65/10/85/568651085.db2.gz BVSIFAJTGFOPCX-OAHLLOKOSA-N 0 0 400.497 1.753 10 0 HDAERN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000004899466 568941403 /nfs/dbraw/zinc/94/14/03/568941403.db2.gz JGKHAFUAPZCCDU-BZSNNMDCSA-N 0 0 407.511 1.408 10 0 HDAERN Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCc1cccnc1)C2 ZINC000035526989 569043839 /nfs/dbraw/zinc/04/38/39/569043839.db2.gz MOMJKJMDXOBTLC-UHFFFAOYSA-N 0 0 424.505 1.032 10 0 HDAERN CCC(C)(C)NC(=O)Cn1ncc2c1ncnc2N1CCN(c2ccccn2)CC1 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COc1ccc(CCNC(=O)CN2C=NS(=O)(=O)c3ccccc32)cc1OC ZINC000006918395 132320803 /nfs/dbraw/zinc/32/08/03/132320803.db2.gz PLSRDXMTYCDLLA-UHFFFAOYSA-N 0 0 403.460 1.600 10 0 HDAERN CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCc1csc(C)n1 ZINC000020600657 521483432 /nfs/dbraw/zinc/48/34/32/521483432.db2.gz OODNZHXYNHBQJF-KRWDZBQOSA-N 0 0 402.520 1.857 10 0 HDAERN CO[C@H]1CN(C(=O)c2ccccc2-n2cccn2)CC(=O)N(Cc2cccnc2)C1 ZINC000014541450 558660127 /nfs/dbraw/zinc/66/01/27/558660127.db2.gz OTLNIIZLGNQCBI-GOSISDBHSA-N 0 0 405.458 1.767 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)[C@@H](OC)c3ccccc3)C2)c(=O)c1 ZINC000583621527 560777073 /nfs/dbraw/zinc/77/70/73/560777073.db2.gz XLMWENRCUIRKHK-NQIIRXRSSA-N 0 0 414.506 1.877 10 0 HDAERN Cc1cc(NC(=O)CSc2ccc(-n3cnc(C(=O)NC(C)C)c3)nn2)no1 ZINC000033310101 568514158 /nfs/dbraw/zinc/51/41/58/568514158.db2.gz SUDROMZNMSXIHO-UHFFFAOYSA-N 0 0 401.452 1.828 10 0 HDAERN Cn1ncc(N2CCC[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1=O ZINC000065313788 569222983 /nfs/dbraw/zinc/22/29/83/569222983.db2.gz RXTZUNXRTQYIMH-HNNXBMFYSA-N 0 0 405.499 1.076 10 0 HDAERN CCN(C)c1ccc(CN2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cn1 ZINC000328603133 569416714 /nfs/dbraw/zinc/41/67/14/569416714.db2.gz DXUUKNSGGIKSGG-ICSRJNTNSA-N 0 0 412.538 1.503 10 0 HDAERN O=C(c1n[nH]c2c1CCCC2)N1CCC[C@@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328603316 569416921 /nfs/dbraw/zinc/41/69/21/569416921.db2.gz FPHDTZFNUFTPDQ-OAHLLOKOSA-N 0 0 412.494 1.159 10 0 HDAERN Cc1ccc2ncc(CN3CCC[C@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)n2c1 ZINC000328604648 569417717 /nfs/dbraw/zinc/41/77/17/569417717.db2.gz KOQSFVUZRCDOIW-PXNSSMCTSA-N 0 0 408.506 1.608 10 0 HDAERN Cc1cccc2ncnc(NC[C@@H]3CCn4ncc(C(=O)N5CCN(C)CC5)c4C3)c12 ZINC000328607739 571308843 /nfs/dbraw/zinc/30/88/43/571308843.db2.gz WWFCELBJYYKSTN-QGZVFWFLSA-N 0 0 419.533 2.197 10 0 HDAERN Cc1cccc2ncnc(NC[C@H]3CCn4ncc(C(=O)N5CCN(C)CC5)c4C3)c12 ZINC000328607738 571308858 /nfs/dbraw/zinc/30/88/58/571308858.db2.gz WWFCELBJYYKSTN-KRWDZBQOSA-N 0 0 419.533 2.197 10 0 HDAERN COCCCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)C(C)C)CC1 ZINC000036157583 571313881 /nfs/dbraw/zinc/31/38/81/571313881.db2.gz FOPGSDLZYYJBNJ-IBGZPJMESA-N 0 0 403.523 1.832 10 0 HDAERN COCCCNC(=O)[C@@H]1CN(C(=O)NC(C)C)C[C@H]1c1ccc(OC)cc1OC ZINC000036060669 571317270 /nfs/dbraw/zinc/31/72/70/571317270.db2.gz AJDWKXGTJLLRHP-ZWKOTPCHSA-N 0 0 407.511 1.990 10 0 HDAERN COc1cc(NC(=O)c2noc3ncnc(N4CCOCC4)c32)cc(OC)c1OC ZINC000009687913 132342592 /nfs/dbraw/zinc/34/25/92/132342592.db2.gz WNMICAUMWZSZMW-UHFFFAOYSA-N 0 0 415.406 1.733 10 0 HDAERN COCC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC1 ZINC000034899685 557480999 /nfs/dbraw/zinc/48/09/99/557480999.db2.gz MCYASYIDVNHMMY-RTBURBONSA-N 0 0 401.507 1.729 10 0 HDAERN C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCN(c2cc(=O)n(C)c(=O)n2C)CC1 ZINC000065024286 558589199 /nfs/dbraw/zinc/58/91/99/558589199.db2.gz LBFCWIMHAONOMH-AWEZNQCLSA-N 0 0 420.897 1.244 10 0 HDAERN O=C(c1cccc(Cl)c1)N(CCS(=O)(=O)N1CCNCC1)C[C@H]1CCCO1 ZINC000015868785 558759572 /nfs/dbraw/zinc/75/95/72/558759572.db2.gz BSIZBHLODAVKCY-QGZVFWFLSA-N 0 0 415.943 1.196 10 0 HDAERN C[C@H]([NH2+]C(C)(C)C)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Cl)c1 ZINC000077291522 559000586 /nfs/dbraw/zinc/00/05/86/559000586.db2.gz UHJXGGJVXVCTLU-KEZLRRPXSA-N 0 0 417.886 1.067 10 0 in-vitro HDAERN COCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000020463375 560092968 /nfs/dbraw/zinc/09/29/68/560092968.db2.gz RYGWRPPGOFNRDC-ROUUACIJSA-N 0 0 404.511 1.180 10 0 biogenic HDAERN O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1 ZINC000169672163 560765316 /nfs/dbraw/zinc/76/53/16/560765316.db2.gz LEXDAVFCJPDCNA-VNTMZGSJSA-N 0 0 406.530 1.548 10 0 in-vitro HDAERN O=C(N[C@@H](CO)c1ccccc1)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583622997 560776418 /nfs/dbraw/zinc/77/64/18/560776418.db2.gz HCMIWDLAJYCPTQ-UZLBHIALSA-N 0 0 419.485 1.734 10 0 HDAERN Cc1nc2n(c1CN1CCN(C(=O)c3cnc4sccn4c3=O)CC1)CCCC2 ZINC000095456607 568618138 /nfs/dbraw/zinc/61/81/38/568618138.db2.gz OOTXJVBUZXCSDN-UHFFFAOYSA-N 0 0 412.519 1.555 10 0 HDAERN Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1 ZINC000003053724 568727312 /nfs/dbraw/zinc/72/73/12/568727312.db2.gz QFEFYASTBOBIML-UHFFFAOYSA-N 0 0 421.563 1.804 10 0 HDAERN COC(=O)C1=NN(C(=O)c2ccncc2)[C@H](c2ccccc2)[C@@H]1CN1CCNC1=S ZINC000048547931 569358773 /nfs/dbraw/zinc/35/87/73/569358773.db2.gz JRVPYIRSXUTPAW-SJLPKXTDSA-N 0 0 423.498 1.614 10 0 HDAERN CC(C)c1nc(S(=O)(=O)N2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)c[nH]1 ZINC000328602717 569416644 /nfs/dbraw/zinc/41/66/44/569416644.db2.gz CLFZWMBTPPVEKC-CQSZACIVSA-N 0 0 406.512 1.326 10 0 HDAERN O=C(c1ccc(Cl)cc1O)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328602950 569416812 /nfs/dbraw/zinc/41/68/12/569416812.db2.gz DHVQNAPBPOJDLS-ZBFHGGJFSA-N 0 0 418.881 1.651 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)c3cccc(C(N)=O)c3)C2)c(=O)c1 ZINC000328604653 569417603 /nfs/dbraw/zinc/41/76/03/569417603.db2.gz KRJCKYZXCFAIAR-QGZVFWFLSA-N 0 0 413.478 1.687 10 0 HDAERN CN(C)c1ccnc(C(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)c1 ZINC000328606635 569418566 /nfs/dbraw/zinc/41/85/66/569418566.db2.gz SFPVDUVJWCVERJ-HNNXBMFYSA-N 0 0 412.494 1.363 10 0 HDAERN COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1 ZINC000040478194 524533299 /nfs/dbraw/zinc/53/32/99/524533299.db2.gz KKIRNJZTQNGCJZ-UHFFFAOYSA-N 0 0 408.393 1.823 10 0 HDAERN O=S1(=O)CC[C@@H](N(CCO)c2nncc(-c3cccc(C(F)(F)F)c3)n2)C1 ZINC000019782189 527309318 /nfs/dbraw/zinc/30/93/18/527309318.db2.gz FQQJNPFJFDSIQW-CYBMUJFWSA-N 0 0 402.398 1.543 10 0 HDAERN CC(=O)NCC(=O)N1CC[C@]2(C1)NCc1ccccc1NC2=NCc1ccccc1 ZINC000065265845 558740497 /nfs/dbraw/zinc/74/04/97/558740497.db2.gz IYADMOKOTLIOBX-HSZRJFAPSA-N 0 0 405.502 1.717 10 0 HDAERN CCCCN(CCS(=O)(=O)N1CCNCC1)C(=O)CCc1ccc(OC)cc1 ZINC000046141035 558839842 /nfs/dbraw/zinc/83/98/42/558839842.db2.gz GVFGLVWMHIOQNV-UHFFFAOYSA-N 0 0 411.568 1.492 10 0 HDAERN CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccccc3)CC2)s1 ZINC000033121439 558878589 /nfs/dbraw/zinc/87/85/89/558878589.db2.gz VWAIVQVZBYUHHX-UHFFFAOYSA-N 0 0 422.532 1.988 10 0 HDAERN CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NC[C@@H]1CCCO1)cn2C ZINC000005042316 559235796 /nfs/dbraw/zinc/23/57/96/559235796.db2.gz CKIORHDFVFDNIT-AWEZNQCLSA-N 0 0 421.519 1.478 10 0 HDAERN CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)NCCN1CCS(=O)(=O)CC1)CCO2 ZINC000583623003 560776439 /nfs/dbraw/zinc/77/64/39/560776439.db2.gz JBHIUURWSUHRFR-RXVVDRJESA-N 0 0 406.548 1.697 10 0 HDAERN COCCN1[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@]2(CO)CCS1(=O)=O ZINC000575444744 569039354 /nfs/dbraw/zinc/03/93/54/569039354.db2.gz HOUZWQYYTAVTBI-MJGOQNOKSA-N 0 0 412.508 1.058 10 0 HDAERN COCCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)CC(C)C)CC1 ZINC000036212449 569112289 /nfs/dbraw/zinc/11/22/89/569112289.db2.gz FKMPLNDHQYQCBH-HXUWFJFHSA-N 0 0 403.523 1.832 10 0 HDAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)c3cccc4cn[nH]c43)C2)c(=O)c1 ZINC000328603366 569416900 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O=C(Cn1c2cnnn2c2cc(Cl)ccc2c1=O)NCc1ccc2c(c1)OCO2 ZINC000010273375 569395417 /nfs/dbraw/zinc/39/54/17/569395417.db2.gz JZJUHLLJKHUJRP-UHFFFAOYSA-N 0 0 411.805 1.743 10 0 HDAERN O=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328603384 569417085 /nfs/dbraw/zinc/41/70/85/569417085.db2.gz GAHHEOIKEHWFGJ-KRWDZBQOSA-N 0 0 405.462 1.511 10 0 HDAERN COc1ccsc1C(=O)N1CCC[C@@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328606529 569418577 /nfs/dbraw/zinc/41/85/77/569418577.db2.gz RXRAIMFLWZFYER-CQSZACIVSA-N 0 0 404.492 1.627 10 0 HDAERN O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCCN(Cc2cccc3c2OCO3)C1 ZINC000328608540 569419465 /nfs/dbraw/zinc/41/94/65/569419465.db2.gz ZLJLJSIIHDOJKW-QGZVFWFLSA-N 0 0 412.490 1.770 10 0 HDAERN CS(=O)(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CCCc2ccccc2)cc1 ZINC000067896622 291197656 /nfs/dbraw/zinc/19/76/56/291197656.db2.gz AEBRLDFPFSHAFI-TZIWHRDSSA-N 0 0 418.515 1.952 10 0 HDAERN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)CN21)NCc1ccccc1 ZINC000012530464 291199491 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HDAERN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)n1 ZINC000169310203 560762984 /nfs/dbraw/zinc/76/29/84/560762984.db2.gz XUHBJVKFPCUALP-KYLZJMHBSA-N 0 0 401.422 1.705 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)Cc3ccc(C)c(O)c3)C2)c(=O)c1 ZINC000583615131 560776005 /nfs/dbraw/zinc/77/60/05/560776005.db2.gz GTZUTYVSCQMXHT-GOSISDBHSA-N 0 0 414.506 1.746 10 0 HDAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)[C@@H](OC)c3ccccc3)C2)c(=O)c1 ZINC000583621528 560777050 /nfs/dbraw/zinc/77/70/50/560777050.db2.gz XLMWENRCUIRKHK-RXVVDRJESA-N 0 0 414.506 1.877 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(Cc3nnc(C4CCC4)n3C)C2)c(=O)c1 ZINC000583621892 560777202 /nfs/dbraw/zinc/77/72/02/560777202.db2.gz LGTXKJLVJSSFBL-QGZVFWFLSA-N 0 0 415.542 1.559 10 0 HDAERN COc1ccc(NC(=O)NCCn2nnc3cc(C(=O)N(C)C)ccc32)c(OC)c1 ZINC000065075558 569169615 /nfs/dbraw/zinc/16/96/15/569169615.db2.gz CRDWSXCZWNDJLI-UHFFFAOYSA-N 0 0 412.450 1.972 10 0 HDAERN CCN(C)c1ccc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cn1 ZINC000328603134 569416823 /nfs/dbraw/zinc/41/68/23/569416823.db2.gz DXUUKNSGGIKSGG-QUCCMNQESA-N 0 0 412.538 1.503 10 0 HDAERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)CCO2 ZINC000328605493 569418121 /nfs/dbraw/zinc/41/81/21/569418121.db2.gz OAPZEMDACSJIGD-OWDMVUQNSA-N 0 0 417.487 1.930 10 0 HDAERN CO[C@@H](C(=O)N1CCC[C@H](n2ncc(N3CCOCC3)cc2=O)C1)c1ccccc1 ZINC000328605580 569418166 /nfs/dbraw/zinc/41/81/66/569418166.db2.gz OBEIXBOZVWWUGG-GHTZIAJQSA-N 0 0 412.490 1.631 10 0 HDAERN O=c1cc(N2CC[C@H](O)C2)cnn1[C@H]1CCCN(Cc2cccc3c2OCCO3)C1 ZINC000328606938 569418765 /nfs/dbraw/zinc/41/87/65/569418765.db2.gz UCXFVNKIBYIWHM-HKUYNNGSSA-N 0 0 412.490 1.423 10 0 HDAERN Cc1ccn2c(CN3CCC[C@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)cnc2c1 ZINC000328608546 569419437 /nfs/dbraw/zinc/41/94/37/569419437.db2.gz ZNKWRIZRGNVZIS-PXNSSMCTSA-N 0 0 408.506 1.608 10 0 HDAERN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)Nc2nnc(C(F)(F)F)s2)C1 ZINC000328605039 571304407 /nfs/dbraw/zinc/30/44/07/571304407.db2.gz MBCOHQHHWICOCZ-QMMMGPOBSA-N 0 0 417.417 2.393 10 0 HDAERN CC(C)CC(=O)N1CCc2c(c(C(=O)N3CCC[C@H](C(=O)NC4CC4)C3)nn2C)C1 ZINC000035527142 571313676 /nfs/dbraw/zinc/31/36/76/571313676.db2.gz BQECUOZMBODDQN-HNNXBMFYSA-N 0 0 415.538 1.482 10 0 HDAERN O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NC[C@@H]1CCCO1 ZINC000021527743 571315036 /nfs/dbraw/zinc/31/50/36/571315036.db2.gz ANXOHGLKVQEIAA-JTQLQIEISA-N 0 0 402.856 1.130 10 0 HDAERN CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)cc1 ZINC000009743558 132343248 /nfs/dbraw/zinc/34/32/48/132343248.db2.gz OMGCNXJBRDWHSR-UHFFFAOYSA-N 0 0 423.521 1.870 10 0 HDAERN CC(=O)N[C@H]1[C@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1 ZINC000044018972 519701366 /nfs/dbraw/zinc/70/13/66/519701366.db2.gz GFPZIAKCJILCRW-OYSQMQRMSA-N 0 0 413.426 1.548 10 0 in-vitro HDAERN CN(C(=O)Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2)c1ccccc1 ZINC000032641543 523855082 /nfs/dbraw/zinc/85/50/82/523855082.db2.gz SRXSBJSJXLVHGZ-UHFFFAOYSA-N 0 0 401.426 1.616 10 0 HDAERN Cn1c2nc(-n3ccnc3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000020427993 558362518 /nfs/dbraw/zinc/36/25/18/558362518.db2.gz SMLPECZMVXDTOZ-UHFFFAOYSA-N 0 0 415.251 1.430 10 0 HDAERN COc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C1CCCCC1 ZINC000064605600 558964752 /nfs/dbraw/zinc/96/47/52/558964752.db2.gz JLWJHXHDNGFGGN-UHFFFAOYSA-N 0 0 409.552 1.705 10 0 HDAERN CC(=O)N[C@H]1[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1 ZINC000077269478 559000146 /nfs/dbraw/zinc/00/01/46/559000146.db2.gz GFPZIAKCJILCRW-HGXXJOOOSA-N 0 0 413.426 1.548 10 0 in-vitro HDAERN CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000004933528 559210985 /nfs/dbraw/zinc/21/09/85/559210985.db2.gz DMSGFECNVKZCFG-UHFFFAOYSA-N 0 0 405.451 1.647 10 0 HDAERN O=C(N[C@H](CO)c1ccccc1)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583622995 560776417 /nfs/dbraw/zinc/77/64/17/560776417.db2.gz HCMIWDLAJYCPTQ-OXJNMPFZSA-N 0 0 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O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl)NCCc1cccnc1 ZINC000055242574 558877082 /nfs/dbraw/zinc/87/70/82/558877082.db2.gz PABOCULAUZSBQR-GOSISDBHSA-N 0 0 404.873 1.924 10 0 HDAERN Cc1ccc2c(c1)CC[C@@H]2N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000097102187 558994270 /nfs/dbraw/zinc/99/42/70/558994270.db2.gz KZBFHGLAQPZBLY-SFHVURJKSA-N 0 0 402.520 1.426 10 0 HDAERN [NH3+]CCN1CCN([C@H](C(=O)[O-])C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000095496380 559081421 /nfs/dbraw/zinc/08/14/21/559081421.db2.gz GYBVMJBSMYFCED-OAQYLSRUSA-N 0 0 409.486 1.372 10 0 HDAERN O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@@H](NC(=O)Cc3cccs3)C(=O)N12 ZINC000003202698 560188924 /nfs/dbraw/zinc/18/89/24/560188924.db2.gz CZTQZXZIADLWOZ-MAUKXSAKSA-O 0 0 416.504 1.017 10 0 in-vitro HDAERN CN(C)c1ccc(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)nc1 ZINC000583623121 560776540 /nfs/dbraw/zinc/77/65/40/560776540.db2.gz SIPGDNNJMHJONO-OAHLLOKOSA-N 0 0 419.489 1.984 10 0 HDAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c(=O)c1 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COc1cccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4snnc4C)CCN3C2=O)c1 ZINC000003840360 291197325 /nfs/dbraw/zinc/19/73/25/291197325.db2.gz PZXYSXQQJHWRJJ-FZMZJTMJSA-N 0 0 401.448 1.585 10 0 biogenic HDAERN COc1ccccc1C(=O)N1CCN(c2nc3nonc3nc2N2CCCCC2)CC1 ZINC000012022585 132353021 /nfs/dbraw/zinc/35/30/21/132353021.db2.gz SYCHVBWQFQOCII-UHFFFAOYSA-N 0 0 423.477 1.974 10 0 HDAERN CCCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OCC ZINC000020583426 520702997 /nfs/dbraw/zinc/70/29/97/520702997.db2.gz XXBDVJKDQXDMOV-NRFANRHFSA-N 0 0 400.431 1.797 10 0 HDAERN COC(=O)c1ccc(Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)cc1 ZINC000032641608 522060968 /nfs/dbraw/zinc/06/09/68/522060968.db2.gz QYHJRIDWLMZZRX-UHFFFAOYSA-N 0 0 402.410 1.788 10 0 HDAERN COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(F)cc3)c(=O)n12 ZINC000032891500 523998837 /nfs/dbraw/zinc/99/88/37/523998837.db2.gz AONNLFIOSHARLE-UNONDDSJSA-N 0 0 424.453 1.998 10 0 HDAERN Cc1ccccc1NC(=O)Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2 ZINC000032641565 525245213 /nfs/dbraw/zinc/24/52/13/525245213.db2.gz HBVZTNWSGFZPMP-UHFFFAOYSA-N 0 0 401.426 1.900 10 0 HDAERN COCCCNC(=O)CN1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2C ZINC000034792878 557470059 /nfs/dbraw/zinc/47/00/59/557470059.db2.gz QILPQGWRBZMRKV-KRWDZBQOSA-N 0 0 406.870 1.285 10 0 HDAERN COc1cc([C@@H]2c3cc4c(cc3O[C@@]3(O)COC(=O)[C@H]23)OCO4)cc(OC)c1O ZINC000005248659 557641568 /nfs/dbraw/zinc/64/15/68/557641568.db2.gz NNMAGYPPZXCWFG-UWVAXJGDSA-N 0 0 402.355 1.524 10 0 HDAERN COCC(=O)Nc1cc(C(=O)NCC(=O)OC)cc2ncn(CCc3ccccc3)c21 ZINC000012050753 558314128 /nfs/dbraw/zinc/31/41/28/558314128.db2.gz NKQZKBVBNVYURX-UHFFFAOYSA-N 0 0 424.457 1.767 10 0 HDAERN Cc1nc(CN2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)cs1 ZINC000014981037 558691436 /nfs/dbraw/zinc/69/14/36/558691436.db2.gz UYWQUOBMWQIVJW-UHFFFAOYSA-N 0 0 418.552 1.653 10 0 HDAERN Cc1ccc2c(c1)CC[C@H]2N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000097102189 558994265 /nfs/dbraw/zinc/99/42/65/558994265.db2.gz KZBFHGLAQPZBLY-GOSISDBHSA-N 0 0 402.520 1.426 10 0 HDAERN CCOCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000004872521 559194598 /nfs/dbraw/zinc/19/45/98/559194598.db2.gz XYYPJKXSGYREHO-UHFFFAOYSA-N 0 0 421.519 1.859 10 0 HDAERN CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSc1n[nH]c(C)n1)CC2 ZINC000095524011 568635285 /nfs/dbraw/zinc/63/52/85/568635285.db2.gz QKOZBPDUPDTAON-UHFFFAOYSA-N 0 0 403.512 1.241 10 0 HDAERN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1cccnc1 ZINC000021111829 568668334 /nfs/dbraw/zinc/66/83/34/568668334.db2.gz BZJXPEJUZRIKQT-UHFFFAOYSA-N 0 0 414.487 1.688 10 0 HDAERN COc1cc([C@@H]2c3cc4c(cc3O[C@@]3(O)COC(=O)[C@@H]23)OCO4)cc(OC)c1O ZINC000247893460 568745932 /nfs/dbraw/zinc/74/59/32/568745932.db2.gz NNMAGYPPZXCWFG-HLIPFELVSA-N 0 0 402.355 1.524 10 0 HDAERN CCNC(=O)N1CCC([C@H](NC(=O)c2ccccc2)C(=O)N2CCOCC2)CC1 ZINC000036158425 569102145 /nfs/dbraw/zinc/10/21/45/569102145.db2.gz OQGZQXMLWJICJN-SFHVURJKSA-N 0 0 402.495 1.085 10 0 HDAERN CCN(CC)C(=O)[C@@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)COC)CC1 ZINC000036212845 569112478 /nfs/dbraw/zinc/11/24/78/569112478.db2.gz VFAOLJOYZDIJPB-FQEVSTJZSA-N 0 0 403.523 1.847 10 0 HDAERN CCOC(=O)[C@H](C[C@H](C(=O)OCC)[C@@H](O)C(F)(F)F)NC(=O)c1ccccc1 ZINC000012506660 569357099 /nfs/dbraw/zinc/35/70/99/569357099.db2.gz ZHUZGBVQYFXUDV-MELADBBJSA-N 0 0 405.369 1.841 10 0 HDAERN Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1C[C@H]2CCC[C@@]2(c2nc(C(C)C)no2)C1 ZINC000328603962 569417142 /nfs/dbraw/zinc/41/71/42/569417142.db2.gz HWABISJKCUVITJ-SPLOXXLWSA-N 0 0 410.478 1.960 10 0 HDAERN O=c1cc(N2CCOCC2)cnn1[C@@H]1CCCN(c2nccc(C(F)(F)F)n2)C1 ZINC000328605046 569417858 /nfs/dbraw/zinc/41/78/58/569417858.db2.gz MBURFLMTJLNKBF-CYBMUJFWSA-N 0 0 410.400 1.730 10 0 HDAERN Cc1nc(S(=O)(=O)N2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)cn1C ZINC000328606985 569418786 /nfs/dbraw/zinc/41/87/86/569418786.db2.gz UKUOOHLXCWFDAZ-HNNXBMFYSA-N 0 0 408.528 1.156 10 0 HDAERN NC(=O)c1cccnc1N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)NC2=O)CC1 ZINC000067757362 571102655 /nfs/dbraw/zinc/10/26/55/571102655.db2.gz NICNYTUNLOCZEY-OAQYLSRUSA-N 0 0 411.437 1.357 10 0 HDAERN CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)CN21 ZINC000012530585 291192533 /nfs/dbraw/zinc/19/25/33/291192533.db2.gz DRWQSJLAPXVPOW-KSZLIROESA-N 0 0 404.486 1.145 10 0 biogenic HDAERN CC(C)CC[NH+]1CC2(C1)C(=O)N(Cc1ccccc1Cl)C(=O)[C@@H]1C[C@@H](O)CN12 ZINC000225392071 291191680 /nfs/dbraw/zinc/19/16/80/291191680.db2.gz RTSNNTGVQNJJTK-AEFFLSMTSA-N 0 0 405.926 1.745 10 0 HDAERN Cc1cc2c(c(-c3ccc(C(N)=O)cn3)c1)O[C@H](CNC(=O)[C@@H](C)N1CCOCC1)C2 ZINC000020327200 525587740 /nfs/dbraw/zinc/58/77/40/525587740.db2.gz WSVWTXPFAIOCED-QAPCUYQASA-N 0 0 424.501 1.296 10 0 HDAERN O=C(Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2)Nc1ccccc1F ZINC000032641537 527384126 /nfs/dbraw/zinc/38/41/26/527384126.db2.gz QXOURTHSSZZICK-UHFFFAOYSA-N 0 0 405.389 1.731 10 0 HDAERN [NH3+]CCN1CCN([C@@H](C(=O)[O-])C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000095496381 559081408 /nfs/dbraw/zinc/08/14/08/559081408.db2.gz GYBVMJBSMYFCED-NRFANRHFSA-N 0 0 409.486 1.372 10 0 HDAERN O=C1[C@@H]2CS(=O)(=O)CCN2C(=O)N1[C@H]1CCOc2c(Br)cccc21 ZINC000408517028 559212962 /nfs/dbraw/zinc/21/29/62/559212962.db2.gz SJYWSDRXZPNAGC-RYUDHWBXSA-N 0 0 415.265 1.334 10 0 HDAERN Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3CCN(C)CC3)cc1CC2 ZINC000020510608 568621292 /nfs/dbraw/zinc/62/12/92/568621292.db2.gz BOPRXVAHAIFZDU-UHFFFAOYSA-N 0 0 411.506 1.560 10 0 HDAERN CN1CC(=O)N2[C@H](CC(=O)c3ccccc3NC(=O)[C@H]2c2ccc3c(c2)OCO3)C1=O ZINC000077313164 568924174 /nfs/dbraw/zinc/92/41/74/568924174.db2.gz BBMXALYUYHSADD-FOIQADDNSA-N 0 0 421.409 1.351 10 0 in-vitro HDAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc3ccco3)cc2C[C@@H]1C ZINC000006866978 569159643 /nfs/dbraw/zinc/15/96/43/569159643.db2.gz DCPQBWCMCUUQTJ-AWEZNQCLSA-N 0 0 419.503 1.856 10 0 HDAERN Cn1ncc(N2CCC[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1=O ZINC000065313787 569223002 /nfs/dbraw/zinc/22/30/02/569223002.db2.gz RXTZUNXRTQYIMH-OAHLLOKOSA-N 0 0 405.499 1.076 10 0 HDAERN CS(=O)(=O)Nc1ccc(C(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000013352593 569411327 /nfs/dbraw/zinc/41/13/27/569411327.db2.gz SJJOCBCDSBYRGL-QGZVFWFLSA-N 0 0 409.508 1.206 10 0 HDAERN O=c1cc(N2CCC2)cnn1[C@H]1CCCN(S(=O)(=O)c2cnn(CC3CC3)c2)C1 ZINC000328604676 569417666 /nfs/dbraw/zinc/41/76/66/569417666.db2.gz KVEBNYOFDQQQRC-INIZCTEOSA-N 0 0 418.523 1.086 10 0 HDAERN CC(C)(C)n1cc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cn1 ZINC000328605260 569417986 /nfs/dbraw/zinc/41/79/86/569417986.db2.gz MWZHBRMAXPVXQE-GOSISDBHSA-N 0 0 414.554 1.993 10 0 HDAERN CC(C)Cn1c(CN2CCNC(=O)[C@@H]2c2cccc(F)c2)cnc1S(C)(=O)=O ZINC000039394920 571131818 /nfs/dbraw/zinc/13/18/18/571131818.db2.gz ZOEBQDNQWOHFLM-KRWDZBQOSA-N 0 0 408.499 1.755 10 0 HDAERN