smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1NC(=O)NCc1ccccc1 ZINC000067890329 291217757 /nfs/dbraw/zinc/21/77/57/291217757.db2.gz WBYZWNLSNKIIGB-NQIIRXRSSA-N 0 0 412.534 2.963 10 0 HFAERN COC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c5cc(OC)c(OC)cc5[nH]c4[C@H]3C[C@H]21 ZINC000247971304 291221374 /nfs/dbraw/zinc/22/13/74/291221374.db2.gz UYNXYVGVBSLXHE-OAXXHPRJSA-N 0 0 414.502 2.664 10 0 HFAERN Cc1ccc(N2CCN(C(=O)c3noc4ncnc(N5CCCC5)c34)CC2)c(C)c1 ZINC000009688030 132342599 /nfs/dbraw/zinc/34/25/99/132342599.db2.gz HKVJMUIMZKTQOU-UHFFFAOYSA-N 0 0 406.490 2.797 10 0 HFAERN O=C1CCC(=O)N1CNc1ccc(Oc2ccc(NCN3C(=O)CCC3=O)cc2)cc1 ZINC000001055250 557161403 /nfs/dbraw/zinc/16/14/03/557161403.db2.gz XTQIWMABQDKNOJ-UHFFFAOYSA-N 0 0 422.441 2.516 10 0 HFAERN O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCSCC1 ZINC000012511496 558423968 /nfs/dbraw/zinc/42/39/68/558423968.db2.gz GMQWOXAPMUBVES-NRFANRHFSA-N 0 0 414.552 2.911 10 0 HFAERN COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)NCCCC1CCCC1 ZINC000015073439 558714283 /nfs/dbraw/zinc/71/42/83/558714283.db2.gz ZESOHDKSVQBFPR-SQEWALACSA-N 0 0 413.562 2.986 10 0 HFAERN CC[C@@H](C)NC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)C(C)C)CC1 ZINC000036211956 558798295 /nfs/dbraw/zinc/79/82/95/558798295.db2.gz RBCZXFAIPNOVJS-YLJYHZDGSA-N 0 0 401.551 2.903 10 0 HFAERN CS(=O)(=O)NC1CCC(OC(=O)[C@H]2C[C@H]2c2cccc(Br)c2)CC1 ZINC000072314772 558849393 /nfs/dbraw/zinc/84/93/93/558849393.db2.gz NEUNLLSNDVRZNR-CKUJCDMFSA-N 0 0 416.337 2.956 10 0 HFAERN CC[C@H]1CN2CC[C@]3(O)c4c(cccc4OC)N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000077300704 559000838 /nfs/dbraw/zinc/00/08/38/559000838.db2.gz RYENLSMHLCNXJT-ZHOKILCHSA-N 0 0 414.502 2.793 10 0 in-vitro HFAERN COC(=O)c1nn(CC(F)(F)F)c(N)c1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254337 559135452 /nfs/dbraw/zinc/13/54/52/559135452.db2.gz HLPJDVJRUFLSFS-SNVBAGLBSA-N 0 0 406.405 2.929 10 0 HFAERN COC(=O)c1nn(-c2ccc(C)cc2)c(N)c1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254449 559136791 /nfs/dbraw/zinc/13/67/91/559136791.db2.gz SKKMZMLEKOECRQ-HNNXBMFYSA-N 0 0 416.478 2.858 10 0 HFAERN CCCCn1c(CN(C)C[C@H]2Cc3ccccc3CN2C)cnc1S(=O)(=O)CC ZINC000023375040 559173574 /nfs/dbraw/zinc/17/35/74/559173574.db2.gz CRTFSVLRUYJZSW-HXUWFJFHSA-N 0 0 418.607 2.965 10 0 HFAERN Cc1oc(C2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc1C(=O)N(C)C ZINC000096397036 568694445 /nfs/dbraw/zinc/69/44/45/568694445.db2.gz OVKBJGCLQVGPSG-UHFFFAOYSA-N 0 0 414.462 2.868 10 0 HFAERN COc1ccccc1CNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1ccnc1 ZINC000003046275 568849042 /nfs/dbraw/zinc/84/90/42/568849042.db2.gz UHYSJROHDVRBQL-FQEVSTJZSA-N 0 0 404.470 2.729 10 0 HFAERN Cc1nc(C(=O)N2C[C@H](C(N)=O)CC[C@@H]2C(F)(F)F)nn1-c1ccccc1C(C)C ZINC000084280574 568945205 /nfs/dbraw/zinc/94/52/05/568945205.db2.gz JCISDPFDHDIYPI-CZUORRHYSA-N 0 0 423.439 2.968 10 0 HFAERN COCCNC(=O)c1c(C)c(N2CCOCC2)c(C)n1Cc1ccc(F)cc1F ZINC000035837247 569061994 /nfs/dbraw/zinc/06/19/94/569061994.db2.gz TUPDNGSFBRIDPM-UHFFFAOYSA-N 0 0 407.461 2.644 10 0 HFAERN CCCNC(=S)N1CCC2(CC1)N[C@H](Cc1ccccc1)C(=O)N2[C@@H](C)CC ZINC000036026994 569079881 /nfs/dbraw/zinc/07/98/81/569079881.db2.gz PBEUQSBRIHCPAM-PKOBYXMFSA-N 0 0 402.608 2.905 10 0 HFAERN COCCNC(=O)c1ccc(CSc2nc(COC)cc(N3CCCC3)n2)cc1 ZINC000006695706 569091609 /nfs/dbraw/zinc/09/16/09/569091609.db2.gz RTCMSYVCNAGBGB-UHFFFAOYSA-N 0 0 416.547 2.892 10 0 HFAERN CCC(=O)N1CCC([C@@H](NC(=O)c2cccc(C)c2)C(=O)N[C@@H](C)C(C)C)CC1 ZINC000036212161 569112199 /nfs/dbraw/zinc/11/21/99/569112199.db2.gz KXTYEHHRZHJUGM-LAUBAEHRSA-N 0 0 401.551 2.903 10 0 HFAERN Cn1c2ccnn2c(=O)cc1C1CCN(C(=O)Nc2cc(F)c(F)c(F)c2)CC1 ZINC000065168430 569188899 /nfs/dbraw/zinc/18/88/99/569188899.db2.gz QFIWMIJNZWUXHL-UHFFFAOYSA-N 0 0 405.380 2.862 10 0 HFAERN COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)cc1F ZINC000065195246 569194024 /nfs/dbraw/zinc/19/40/24/569194024.db2.gz BAXBDSXYVDGSKB-OAHLLOKOSA-N 0 0 411.433 2.735 10 0 HFAERN CCN1CCN(C(=O)c2ccccc2N2CCC(NC(=O)C3CCCC3)CC2)CC1 ZINC000037276968 569245890 /nfs/dbraw/zinc/24/58/90/569245890.db2.gz CKIXWMBVYSZLHS-UHFFFAOYSA-N 0 0 412.578 2.740 10 0 HFAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c([N+](=O)[O-])c1 ZINC000048545203 569358575 /nfs/dbraw/zinc/35/85/75/569358575.db2.gz HIIGOSHDSLZGEX-UHFFFAOYSA-N 0 0 404.419 2.964 10 0 HFAERN COC(=O)c1nn(-c2cccc(C)c2C)c(I)c1C(=O)OC ZINC000048546033 569358692 /nfs/dbraw/zinc/35/86/92/569358692.db2.gz VQOUBSZXDWZCRB-UHFFFAOYSA-N 0 0 414.199 2.667 10 0 HFAERN C[C@H](Cc1cccs1)C(=O)N1CCC[C@@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 ZINC000328604270 569417324 /nfs/dbraw/zinc/41/73/24/569417324.db2.gz JECYIJIIHKJQSN-HZPDHXFCSA-N 0 0 416.547 2.528 10 0 HFAERN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(c2nn3cc(C(C)(C)C)nc3s2)C1 ZINC000328606179 569418445 /nfs/dbraw/zinc/41/84/45/569418445.db2.gz QRNYJCYZDLKJRR-GFCCVEGCSA-N 0 0 401.540 2.897 10 0 HFAERN CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@H](C)N2CCOCC2)CC1 ZINC000019841563 569431040 /nfs/dbraw/zinc/43/10/40/569431040.db2.gz HZYGJVYKSCEADY-KRWDZBQOSA-N 0 0 422.953 2.775 10 0 HFAERN CCOc1ccc2nc(N3CCC[C@H](C(=O)NCCCn4cccn4)C3)nc(C)c2c1 ZINC000014974015 571121668 /nfs/dbraw/zinc/12/16/68/571121668.db2.gz ZLXNEWCINYFCHH-SFHVURJKSA-N 0 0 422.533 2.956 10 0 HFAERN CCCNC(=O)[C@@H]1CN(C(=O)c2ccco2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044188 571313931 /nfs/dbraw/zinc/31/39/31/571313931.db2.gz UQQNIJLEJLQPJS-JKSUJKDBSA-N 0 0 416.474 2.687 10 0 HFAERN COc1cccc([C@@H]2CN(C(=O)c3ccccc3C)C[C@@H]2C(=O)N2CCOCC2)c1 ZINC000036045911 571313942 /nfs/dbraw/zinc/31/39/42/571313942.db2.gz JGUWAAZYLQQMOG-VXKWHMMOSA-N 0 0 408.498 2.718 10 0 HFAERN CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 ZINC000257511803 571860128 /nfs/dbraw/zinc/86/01/28/571860128.db2.gz PHHROXLDZHUIGO-FXJJGOGXSA-N 0 0 424.490 2.742 10 0 endogenous,in-man HFAERN COC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c5cc(OC)c(OC)cc5[nH]c4[C@@H]3C[C@@H]21 ZINC000006017876 291221399 /nfs/dbraw/zinc/22/13/99/291221399.db2.gz UYNXYVGVBSLXHE-RXZBFESWSA-N 0 0 414.502 2.664 10 0 HFAERN O=C(N[C@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1)c1ccncc1 ZINC000008295009 291228386 /nfs/dbraw/zinc/22/83/86/291228386.db2.gz VSDCQOZLIXJYTI-HOCLYGCPSA-N 0 0 418.375 2.830 10 0 HFAERN COC(=O)c1cc2c(c(Cl)c1)O[C@H](CNC(=O)c1cc(OC)cc(OC)c1)C2 ZINC000022642099 557488699 /nfs/dbraw/zinc/48/86/99/557488699.db2.gz UMWKFOKOKFCLSA-INIZCTEOSA-N 0 0 405.834 2.877 10 0 HFAERN COc1cc(-c2nc3s/c(=C\c4sccc4C)c(=O)n3n2)cc(OC)c1OC ZINC000006790066 557721398 /nfs/dbraw/zinc/72/13/98/557721398.db2.gz YSLKYUZVAZEDDS-DHDCSXOGSA-N 0 0 415.496 2.761 10 0 HFAERN CC[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)C(C)C)CC1 ZINC000036211960 558798250 /nfs/dbraw/zinc/79/82/50/558798250.db2.gz RBCZXFAIPNOVJS-PXNSSMCTSA-N 0 0 401.551 2.903 10 0 HFAERN CCOC(=O)[C@@H]1CCCCN1C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1 ZINC000065292366 558841575 /nfs/dbraw/zinc/84/15/75/558841575.db2.gz QHONKDZYYJDBPH-IBGZPJMESA-N 0 0 424.501 2.863 10 0 HFAERN COCCN1C(=O)C[C@@H](CNC(=O)c2cccn2C(C)C)[C@@H]1c1cnn(C(C)C)c1 ZINC000583623099 560776558 /nfs/dbraw/zinc/77/65/58/560776558.db2.gz SJMHKXMWJWVRBC-LAUBAEHRSA-N 0 0 415.538 2.812 10 0 HFAERN COc1cccc(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)c1 ZINC000583621497 560777095 /nfs/dbraw/zinc/77/70/95/560777095.db2.gz UFMISCVAKVOQEX-OAHLLOKOSA-N 0 0 405.458 2.531 10 0 HFAERN COCCn1c2ncccc2nc1[C@H]1CCN(C(=O)Nc2ccc3c(c2)OCCO3)C1 ZINC000097087321 560849742 /nfs/dbraw/zinc/84/97/42/560849742.db2.gz TWHAUMPXXNRIMR-HNNXBMFYSA-N 0 0 423.473 2.870 10 0 HFAERN O=C(C[C@@H]1C(=O)NCCN1CCc1ccccc1)N1CC=C(c2ccc(F)cc2)CC1 ZINC000012385503 568672758 /nfs/dbraw/zinc/67/27/58/568672758.db2.gz QGSVNWRWXCPMNU-HSZRJFAPSA-N 0 0 421.516 2.875 10 0 HFAERN COCc1nc(C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc(OC)cc1 ZINC000096317402 568676011 /nfs/dbraw/zinc/67/60/11/568676011.db2.gz QIUWMDHDMZUUEY-UHFFFAOYSA-N 0 0 424.545 2.980 10 0 HFAERN COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3cccnc3)n[nH]2)C1 ZINC000096324802 568676279 /nfs/dbraw/zinc/67/62/79/568676279.db2.gz HHILSHMLWWRFJQ-MRXNPFEDSA-N 0 0 405.458 2.971 10 0 HFAERN Cc1cccc(Cc2c(C)nc(C(C)C)nc2N2CCN(S(C)(=O)=O)CC2)c1 ZINC000096317261 568726692 /nfs/dbraw/zinc/72/66/92/568726692.db2.gz NLDHWXIWFAVJDG-UHFFFAOYSA-N 0 0 402.564 2.889 10 0 HFAERN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 ZINC000252484114 568752070 /nfs/dbraw/zinc/75/20/70/568752070.db2.gz FOZXGAQMHIDPAD-PMACEKPBSA-N 0 0 421.405 2.570 10 0 HFAERN COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)noc2C)cc1 ZINC000005026291 568968648 /nfs/dbraw/zinc/96/86/48/568968648.db2.gz RQKQQSWWYBZUAQ-UHFFFAOYSA-N 0 0 421.519 2.944 10 0 HFAERN CCC(=O)N1CCC([C@H](NC(=O)c2cccc(C)c2)C(=O)N[C@@H](C)C(C)C)CC1 ZINC000036212160 569112174 /nfs/dbraw/zinc/11/21/74/569112174.db2.gz KXTYEHHRZHJUGM-UWJYYQICSA-N 0 0 401.551 2.903 10 0 HFAERN CCOc1ccc(NC(=O)N2CCN(c3nnnn3-c3cccc(CC)c3)CC2)cc1 ZINC000013349720 569411006 /nfs/dbraw/zinc/41/10/06/569411006.db2.gz QKYLFOXGVVJJDI-UHFFFAOYSA-N 0 0 421.505 2.978 10 0 HFAERN Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328603151 569416914 /nfs/dbraw/zinc/41/69/14/569416914.db2.gz FDZHJNUANXDXOC-GOSISDBHSA-N 0 0 419.485 2.894 10 0 HFAERN CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)COc3cccc(Cl)c3)C2)c(=O)c1 ZINC000328606901 569418743 /nfs/dbraw/zinc/41/87/43/569418743.db2.gz TWXGZSWPODTMAK-QGZVFWFLSA-N 0 0 418.925 2.984 10 0 HFAERN COc1ccc(CCNC(=O)c2[nH]nc3c2CN(C(=O)Cc2cccs2)CC3)cc1 ZINC000034831979 571313730 /nfs/dbraw/zinc/31/37/30/571313730.db2.gz GSRIVUHKWUKACG-UHFFFAOYSA-N 0 0 424.526 2.580 10 0 HFAERN COCCN(CCC(=O)NC1CC1)C(=O)c1csc(Nc2ccc(OC)cc2)n1 ZINC000037426155 571314024 /nfs/dbraw/zinc/31/40/24/571314024.db2.gz OGTZSJVQEUPUOM-UHFFFAOYSA-N 0 0 418.519 2.653 10 0 HFAERN Cc1ccc(CNC2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)o1 ZINC000067898450 291227004 /nfs/dbraw/zinc/22/70/04/291227004.db2.gz GTVITCKESXWNII-UHFFFAOYSA-N 0 0 422.529 3.000 10 0 HFAERN Cn1cccc1C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@@H]2C1 ZINC000008300218 291227452 /nfs/dbraw/zinc/22/74/52/291227452.db2.gz HZCONYNGMILJCH-KXBFYZLASA-N 0 0 418.453 2.640 10 0 HFAERN O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1 ZINC000002487895 132255171 /nfs/dbraw/zinc/25/51/71/132255171.db2.gz WGNDXCNMEZTRAZ-UHFFFAOYSA-N 0 0 404.216 2.601 10 0 HFAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1ccccc1N1CCCC1=O ZINC000032810243 525662968 /nfs/dbraw/zinc/66/29/68/525662968.db2.gz ZUNQELRQVWBPDK-UHFFFAOYSA-N 0 0 415.453 2.723 10 0 HFAERN CCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2coc(-c3cccs3)n2)c1=O ZINC000008223618 535592297 /nfs/dbraw/zinc/59/22/97/535592297.db2.gz QAGHWXVTZFBQBX-UHFFFAOYSA-N 0 0 415.519 2.757 10 0 HFAERN O=C(NCc1ccco1)c1coc(CN2CCN(Cc3cc(F)ccc3F)CC2)n1 ZINC000034677955 557365609 /nfs/dbraw/zinc/36/56/09/557365609.db2.gz OTBPYEHPIRKGMZ-UHFFFAOYSA-N 0 0 416.428 2.794 10 0 HFAERN O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCSCC1 ZINC000012511503 558424077 /nfs/dbraw/zinc/42/40/77/558424077.db2.gz GMQWOXAPMUBVES-OAQYLSRUSA-N 0 0 414.552 2.911 10 0 HFAERN Cc1nn(C)c(C)c1CNC(=O)CCC1CCN(c2cc(NC3CC3)ncn2)CC1 ZINC000065274166 558808919 /nfs/dbraw/zinc/80/89/19/558808919.db2.gz CBFUPGHYQRROJM-UHFFFAOYSA-N 0 0 411.554 2.714 10 0 HFAERN O=C(N[C@@H](CO)c1ccccc1)c1ccccc1C(=O)N[C@H](CO)c1ccccc1 ZINC000017720221 558827779 /nfs/dbraw/zinc/82/77/79/558827779.db2.gz ZMSZHDQYPXUXBR-SZPZYZBQSA-N 0 0 404.466 2.613 10 0 HFAERN COc1cc(-c2nc3s/c(=C\c4cccc(C)c4)c(=O)n3n2)cc(OC)c1OC ZINC000048513232 558845684 /nfs/dbraw/zinc/84/56/84/558845684.db2.gz CGXOAWOFEUQEMF-MFOYZWKCSA-N 0 0 409.467 2.700 10 0 HFAERN CS(=O)(=O)NC1CCC(OC(=O)[C@@H]2C[C@H]2c2cccc(Br)c2)CC1 ZINC000072314771 558849333 /nfs/dbraw/zinc/84/93/33/558849333.db2.gz NEUNLLSNDVRZNR-SSHXOBKSSA-N 0 0 416.337 2.956 10 0 HFAERN O=C([C@H]1CCCN(c2nnc3c(Cl)cccn32)C1)N1CCN(c2ccccc2)CC1 ZINC000065312757 558913192 /nfs/dbraw/zinc/91/31/92/558913192.db2.gz BAEGKPMMNSZCGL-KRWDZBQOSA-N 0 0 424.936 2.948 10 0 HFAERN CC(C)C[C@H](C(=O)Nc1nccc(-c2cnn(C)c2)n1)N1C(=O)c2ccccc2C1=O ZINC000408516996 559212964 /nfs/dbraw/zinc/21/29/64/559212964.db2.gz JDLVZOCMGNKWBA-GOSISDBHSA-N 0 0 418.457 2.527 10 0 HFAERN COCCCN([C@@H](C)c1ccccn1)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2 ZINC000020491792 560717488 /nfs/dbraw/zinc/71/74/88/560717488.db2.gz FYZLUYXYJJXQQT-HNNXBMFYSA-N 0 0 419.503 2.509 10 0 HFAERN Cc1nn(C)c(C)c1-c1ccnc(N2CC=C(n3c4ccccc4[nH]c3=O)CC2)n1 ZINC000048135079 568432224 /nfs/dbraw/zinc/43/22/24/568432224.db2.gz BBOBTVOJALPXGX-UHFFFAOYSA-N 0 0 401.474 2.888 10 0 HFAERN COCC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C(=O)C(C)(C)c2ccc(F)cc2)C1 ZINC000095998744 568679850 /nfs/dbraw/zinc/67/98/50/568679850.db2.gz UUMWSMQJVYOVIO-CQSZACIVSA-N 0 0 402.470 2.818 10 0 HFAERN COc1ccc(C(=O)N2CCC(c3nc(CNC(C)=O)cs3)CC2)c(OC)c1 ZINC000096372545 568739907 /nfs/dbraw/zinc/73/99/07/568739907.db2.gz VOIMNGGRZRONKJ-UHFFFAOYSA-N 0 0 403.504 2.816 10 0 HFAERN COc1ccc2c(c1)N1CCN(c3cnccn3)C[C@H]1[C@@H](C(=O)NC1CCCCC1)C2 ZINC000230138311 568851226 /nfs/dbraw/zinc/85/12/26/568851226.db2.gz RJMRFWHMACSCKG-UNMCSNQZSA-N 0 0 421.545 2.802 10 0 HFAERN COCCOc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)COC)c2)n1 ZINC000006774344 569118329 /nfs/dbraw/zinc/11/83/29/569118329.db2.gz MKBSMDZANSXTKB-UHFFFAOYSA-N 0 0 400.410 2.684 10 0 HFAERN O=C(Cc1ccccc1)N1CCN([C@@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036253457 569120012 /nfs/dbraw/zinc/12/00/12/569120012.db2.gz BDVXFNZYOPOXDE-XMMPIXPASA-N 0 0 420.557 2.644 10 0 HFAERN CCn1cc(C(=O)Nc2ccc(F)c(F)c2)c(S(=O)(=O)N2CCC(C)CC2)n1 ZINC000065152510 569187507 /nfs/dbraw/zinc/18/75/07/569187507.db2.gz CHKAYHUPFQUDOK-UHFFFAOYSA-N 0 0 412.462 2.854 10 0 HFAERN CC(=O)N1CCc2cc(N3C[C@H](C(=O)NCc4ccc(C)c(C)c4)CC3=O)ccc21 ZINC000065195260 569194106 /nfs/dbraw/zinc/19/41/06/569194106.db2.gz UAMOWQMLDYXBPU-HXUWFJFHSA-N 0 0 405.498 2.882 10 0 HFAERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1cc2c(cc1F)NC(=O)CC2 ZINC000328605939 569418274 /nfs/dbraw/zinc/41/82/74/569418274.db2.gz PVJYOVFTMGSUJJ-XOBRGWDASA-N 0 0 416.453 2.660 10 0 HFAERN CCc1nc(CC(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)cs1 ZINC000328607940 569419320 /nfs/dbraw/zinc/41/93/20/569419320.db2.gz XPVJDELFNZKBLQ-MRXNPFEDSA-N 0 0 403.552 2.513 10 0 HFAERN O=C(CN1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1)Nc1nc(C2CC2)no1 ZINC000328608169 569419482 /nfs/dbraw/zinc/41/94/82/569419482.db2.gz YJNISAWYZYFOGC-OAHLLOKOSA-N 0 0 412.425 2.724 10 0 HFAERN CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)n1 ZINC000005415251 291216670 /nfs/dbraw/zinc/21/66/70/291216670.db2.gz XFWGDSXOIQWPAH-BURFUSLBSA-N 0 0 404.511 2.780 10 0 biogenic HFAERN CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCc3ccco3)n2)cc1 ZINC000005399853 291220202 /nfs/dbraw/zinc/22/02/02/291220202.db2.gz NMYCEQBAXBOEMK-FNAHDJPLSA-N 0 0 421.501 2.539 10 0 biogenic HFAERN COc1cc(OC)cc(C(=O)Nc2nc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cs2)c1 ZINC000040356085 522859651 /nfs/dbraw/zinc/85/96/51/522859651.db2.gz LWMOKPJJEJJLRR-RYUDHWBXSA-N 0 0 405.476 2.662 10 0 HFAERN O=C(Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2)c1ccc2ccccc2c1 ZINC000032641551 527384224 /nfs/dbraw/zinc/38/42/24/527384224.db2.gz UVCALHMXNPZMHB-UHFFFAOYSA-N 0 0 422.444 2.989 10 0 HFAERN CN([C@H]1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)[C@@H]1O)S(C)(=O)=O ZINC000003941174 557503476 /nfs/dbraw/zinc/50/34/76/557503476.db2.gz SRZRLJWUQFIZRH-LSDHHAIUSA-N 0 0 411.442 2.872 10 0 in-vivo HFAERN CC(C)CNC(=O)c1ccc(CN2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1 ZINC000064565651 558305337 /nfs/dbraw/zinc/30/53/37/558305337.db2.gz LEHSWWVICLYBFI-UHFFFAOYSA-N 0 0 423.561 2.600 10 0 HFAERN CC[C@H](C)NC(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)c1 ZINC000064999847 558563639 /nfs/dbraw/zinc/56/36/39/558563639.db2.gz ZWWLRAJNYHDCOP-AWEZNQCLSA-N 0 0 408.545 2.964 10 0 HFAERN Cc1cc(=O)oc2cc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc12 ZINC000065734836 558980908 /nfs/dbraw/zinc/98/09/08/558980908.db2.gz ZQYSEURIFUZXSJ-QOKNQOGYSA-N 0 0 401.488 2.766 10 0 in-vitro HFAERN CC(=O)c1cccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2ccccc2)c1 ZINC000097111315 558995404 /nfs/dbraw/zinc/99/54/04/558995404.db2.gz AVKRKJZABDMVPZ-QRFRQXIXSA-N 0 0 413.499 2.862 10 0 HFAERN COC(=O)c1nn(C2CCOCC2)c(N)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000725254640 559141680 /nfs/dbraw/zinc/14/16/80/559141680.db2.gz KJDGEIOXNFTMBG-UHFFFAOYSA-N 0 0 408.499 2.718 10 0 HFAERN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCN(c2ccc(Br)cc2)C1=O ZINC000037574551 559254508 /nfs/dbraw/zinc/25/45/08/559254508.db2.gz MESOSUOHUUWACB-HNNXBMFYSA-N 0 0 417.259 2.847 10 0 HFAERN Cn1cc(C(N)=O)c([C@H]2CCCN(C(=O)N[C@H](c3ccco3)c3ccccc3)C2)n1 ZINC000583615497 560776137 /nfs/dbraw/zinc/77/61/37/560776137.db2.gz KUHYBVCEYJCHGL-JXFKEZNVSA-N 0 0 407.474 2.791 10 0 HFAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)c2cc(N(C)C)ccn2)CC1 ZINC000583615886 560776294 /nfs/dbraw/zinc/77/62/94/560776294.db2.gz JCGXIPMWABKDDT-QGZVFWFLSA-N 0 0 415.494 2.550 10 0 HFAERN Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 ZINC000049539872 568451018 /nfs/dbraw/zinc/45/10/18/568451018.db2.gz OJXHRMYOCVFGIS-CMDGGOBGSA-N 0 0 404.536 2.643 10 0 HFAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 ZINC000252484117 568752010 /nfs/dbraw/zinc/75/20/10/568752010.db2.gz FOZXGAQMHIDPAD-WOJBJXKFSA-N 0 0 421.405 2.570 10 0 HFAERN COC1(c2nc(-c3cnccn3)no2)CCN(Cc2cc3ccccc3c(=O)[nH]2)CC1 ZINC000225839445 568782952 /nfs/dbraw/zinc/78/29/52/568782952.db2.gz BETXFWMJEUBGJK-UHFFFAOYSA-N 0 0 418.457 2.506 10 0 HFAERN COc1cccc(CNC(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)c1 ZINC000002952630 568829495 /nfs/dbraw/zinc/82/94/95/568829495.db2.gz LOOGGMJXTADQPX-UHFFFAOYSA-N 0 0 415.449 2.547 10 0 HFAERN O=c1[nH]c(CN(C[C@H](O)COCc2ccco2)C2CC2)nc2sc3c(c21)CCC3 ZINC000036159760 569102698 /nfs/dbraw/zinc/10/26/98/569102698.db2.gz UTYYWYAKUIQDMU-AWEZNQCLSA-N 0 0 415.515 2.608 10 0 HFAERN Cc1ccc(-c2nnc(CN3CCC[C@@H](n4ncc(N5CCC5)cc4=O)C3)o2)cc1 ZINC000328604635 569417647 /nfs/dbraw/zinc/41/76/47/569417647.db2.gz KMEAVRAWLGHARQ-GOSISDBHSA-N 0 0 406.490 2.649 10 0 HFAERN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 ZINC000328606193 569418463 /nfs/dbraw/zinc/41/84/63/569418463.db2.gz QRVIAAQHZZHZLI-MRXNPFEDSA-N 0 0 417.517 2.836 10 0 HFAERN CCc1ccc(NC(=O)c2cc(-c3ccc(OC)c(S(N)(=O)=O)c3)[nH]n2)cc1 ZINC000021806144 571315149 /nfs/dbraw/zinc/31/51/49/571315149.db2.gz FPODUNZVPJGLGW-UHFFFAOYSA-N 0 0 400.460 2.547 10 0 HFAERN O=C(c1ccccc1)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@H]2C1 ZINC000004235910 291229734 /nfs/dbraw/zinc/22/97/34/291229734.db2.gz ORCCDZQPZSQXAS-LJQANCHMSA-N 0 0 401.422 2.866 10 0 HFAERN CCCC(CCC)C(=O)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 ZINC000010069779 132345077 /nfs/dbraw/zinc/34/50/77/132345077.db2.gz FRKCXHPDSZSXPR-UHFFFAOYSA-N 0 0 413.559 2.610 10 0 HFAERN O=C([C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1)N1CCN(c2ccc(O)cc2)CC1 ZINC000012435281 132359897 /nfs/dbraw/zinc/35/98/97/132359897.db2.gz RGFQDHRGQGMRPY-GOSISDBHSA-N 0 0 411.477 2.619 10 0 HFAERN O=C(NCCc1ccccn1)c1csc(CN2CCN(c3ccccc3)CC2)n1 ZINC000034685377 132795843 /nfs/dbraw/zinc/79/58/43/132795843.db2.gz CRFLIQPOJIRLNB-UHFFFAOYSA-N 0 0 407.543 2.833 10 0 HFAERN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000009695220 557848761 /nfs/dbraw/zinc/84/87/61/557848761.db2.gz XHQNFEVQWHSANP-SKDRFNHKSA-N 0 0 422.890 2.519 10 0 HFAERN CCOC(=O)c1n[nH]cc1[C@@H]1C[C@H]2CN(Cc3cccc(OC)c3)C(=O)[C@]23CCCN13 ZINC000012444383 558413149 /nfs/dbraw/zinc/41/31/49/558413149.db2.gz STIQKVLOKBTEIJ-NVVBAYIOSA-N 0 0 424.501 2.533 10 0 HFAERN COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CC(=O)N(c2ccccc2C)[C@H](C)C1 ZINC000014878903 558675500 /nfs/dbraw/zinc/67/55/00/558675500.db2.gz SZFAIVXBJFWPFM-CRAIPNDOSA-N 0 0 407.470 2.693 10 0 HFAERN Cc1ccccc1C(=O)N1CCc2n[nH]c(C(=O)NCc3ccc4c(c3)OCO4)c2C1 ZINC000035936683 558796097 /nfs/dbraw/zinc/79/60/97/558796097.db2.gz PUFYAWJQMWCCRN-UHFFFAOYSA-N 0 0 418.453 2.575 10 0 HFAERN COCCCNC(=O)C1CCN(c2nc3ccc(-c4cncnc4)nc3s2)CC1 ZINC000065272129 558797522 /nfs/dbraw/zinc/79/75/22/558797522.db2.gz HRBQZOAMVFQXNG-UHFFFAOYSA-N 0 0 412.519 2.517 10 0 HFAERN COc1ccccc1OCCNC(=O)[C@H]1CCc2nc(N3CCCCC3)ncc2C1 ZINC000065289449 558837092 /nfs/dbraw/zinc/83/70/92/558837092.db2.gz ACEDKZKJXFVOLI-KRWDZBQOSA-N 0 0 410.518 2.776 10 0 HFAERN COC(=O)c1cc(I)cc(I)c1C ZINC000094568758 559078850 /nfs/dbraw/zinc/07/88/50/559078850.db2.gz QVPGXJHEYSQKGQ-UHFFFAOYSA-N 0 0 401.969 2.991 10 0 HFAERN C[C@H](COC(=O)[C@](F)(Cl)Br)OC(=O)[C@@](F)(Cl)Br ZINC000098210622 559127241 /nfs/dbraw/zinc/12/72/41/559127241.db2.gz JRLSTYYZNODREF-NRYKZSQYSA-N 0 0 422.831 2.975 10 0 HFAERN COc1ccc2c(c1)NC(=O)[C@H]2CC(=O)N1CC(=O)N(c2ccccc2C)[C@H](C)C1 ZINC000101907611 559148400 /nfs/dbraw/zinc/14/84/00/559148400.db2.gz SZFAIVXBJFWPFM-QAPCUYQASA-N 0 0 407.470 2.693 10 0 HFAERN Cc1nc(CC(=O)NC[C@@H]2Cc3cccc(-c4ccc(C(N)=O)cc4)c3O2)cs1 ZINC000011995897 559270208 /nfs/dbraw/zinc/27/02/08/559270208.db2.gz XGZSJJCWMYZKDH-SFHVURJKSA-N 0 0 407.495 2.880 10 0 HFAERN Cc1cccc(O)c1NC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583623090 560776585 /nfs/dbraw/zinc/77/65/85/560776585.db2.gz PSRAAWBOFOKREM-OAHLLOKOSA-N 0 0 405.458 2.537 10 0 HFAERN Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC[C@H]1c1nnc(CN(C)C)o1 ZINC000583621934 560777358 /nfs/dbraw/zinc/77/73/58/560777358.db2.gz VUFMMIVOSVOCAL-SFHVURJKSA-N 0 0 402.543 2.897 10 0 HFAERN CN1OC[C@H](S(=O)(=O)N2CCCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000105025017 560860214 /nfs/dbraw/zinc/86/02/14/560860214.db2.gz BFGSYPSUCUBELB-SFTDATJTSA-N 0 0 402.516 2.978 10 0 HFAERN CCN1CC(=O)Nc2cc(C(=O)OCCCc3cnc4c(C)c(C)nn4c3)ccc21 ZINC000095455836 568616992 /nfs/dbraw/zinc/61/69/92/568616992.db2.gz LNOAQYHVKFOXDF-UHFFFAOYSA-N 0 0 407.474 2.914 10 0 HFAERN Cc1cc(C)c2c(n1)nc(C(=O)NCc1cc(F)cc(F)c1)nc2N1CCOCC1 ZINC000096396783 568694349 /nfs/dbraw/zinc/69/43/49/568694349.db2.gz KRRLJVHFFONMQU-UHFFFAOYSA-N 0 0 413.428 2.686 10 0 HFAERN Cc1oc(-c2cccs2)nc1CNC(=O)C[C@H]1C(=O)NCCN1CCC(C)C ZINC000012432557 568722537 /nfs/dbraw/zinc/72/25/37/568722537.db2.gz DMIJWRYIXVCEPK-INIZCTEOSA-N 0 0 404.536 2.564 10 0 HFAERN COCC(=O)NCc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955062 569064394 /nfs/dbraw/zinc/06/43/94/569064394.db2.gz SUROYUNOBSKENW-UHFFFAOYSA-N 0 0 413.481 2.776 10 0 HFAERN COCC(=O)N1CCS[C@@]12c1cc(OC)ccc1N(Cc1ccccc1C)C2=O ZINC000036166201 569103363 /nfs/dbraw/zinc/10/33/63/569103363.db2.gz ITKUWSDGVHVXLE-JOCHJYFZSA-N 0 0 412.511 2.925 10 0 HFAERN CC[C@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)CCN(C(=O)NC)C1 ZINC000065292063 569217684 /nfs/dbraw/zinc/21/76/84/569217684.db2.gz AYLZYDNHWHTOHH-KRWDZBQOSA-N 0 0 418.485 2.719 10 0 HFAERN CCCn1ncc(N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1=O ZINC000065311361 569221440 /nfs/dbraw/zinc/22/14/40/569221440.db2.gz MGFXYQOGMKTCJJ-UHFFFAOYSA-N 0 0 400.479 2.526 10 0 HFAERN COc1ccc(F)cc1C(=O)N1CCC[C@H](n2ncc(N(C)C(C)C)cc2=O)C1 ZINC000328603175 569416904 /nfs/dbraw/zinc/41/69/04/569416904.db2.gz FIGJXURRZOIFRW-INIZCTEOSA-N 0 0 402.470 2.713 10 0 HFAERN Cc1cc2c(ncnc2N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)s1 ZINC000328605466 569418137 /nfs/dbraw/zinc/41/81/37/569418137.db2.gz NVXVCRVWQDMLBO-AWEZNQCLSA-N 0 0 412.519 2.579 10 0 HFAERN Cc1cc2c(ncnc2N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)s1 ZINC000328605467 569418185 /nfs/dbraw/zinc/41/81/85/569418185.db2.gz NVXVCRVWQDMLBO-CQSZACIVSA-N 0 0 412.519 2.579 10 0 HFAERN COc1ccc(C(=O)N2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(F)c1 ZINC000328607374 569418937 /nfs/dbraw/zinc/41/89/37/569418937.db2.gz VYXUNNWVHBZBKS-HNNXBMFYSA-N 0 0 402.470 2.713 10 0 HFAERN Cc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(Cl)cc4)CC3)NC2=O)cc1 ZINC000009526739 571265985 /nfs/dbraw/zinc/26/59/85/571265985.db2.gz JAQDCRYDXFUKHQ-UHFFFAOYSA-N 0 0 424.932 2.676 10 0 HFAERN O=C(CN1C(=O)Cc2ccccc2C1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009951168 571291447 /nfs/dbraw/zinc/29/14/47/571291447.db2.gz SCJFIDAJFOBQAK-LJQANCHMSA-N 0 0 420.465 2.737 10 0 HFAERN O=C(Cn1c(=O)oc2ccc(C(=O)N3CCCC3)cc21)NCCCc1ccccc1 ZINC000033262637 571315992 /nfs/dbraw/zinc/31/59/92/571315992.db2.gz YOMZGSJXDDKEOT-UHFFFAOYSA-N 0 0 407.470 2.580 10 0 HFAERN O=C(N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1)c1ccncc1 ZINC000003840365 291228314 /nfs/dbraw/zinc/22/83/14/291228314.db2.gz VZTWCWJRNSOQQT-LRDDRELGSA-N 0 0 402.813 2.604 10 0 HFAERN CCN(CC)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 ZINC000011911495 132352259 /nfs/dbraw/zinc/35/22/59/132352259.db2.gz GEDOADJDEZWPQS-UHFFFAOYSA-N 0 0 420.513 2.963 10 0 HFAERN COc1ccc(NC(=O)[C@H]2CCCN(c3nc4ccccc4[nH]c3=O)C2)c(OC)c1 ZINC000022587213 132474992 /nfs/dbraw/zinc/47/49/92/132474992.db2.gz UEJWIVNPHXOGFH-AWEZNQCLSA-N 0 0 408.458 2.795 10 0 HFAERN COc1ccc(CCNC(=O)Cn2c3cc(C)c(C)cc3nc(C)c2=O)c(OC)c1 ZINC000032974677 523960609 /nfs/dbraw/zinc/96/06/09/523960609.db2.gz HBZSLYNNPNEDHZ-UHFFFAOYSA-N 0 0 409.486 2.698 10 0 HFAERN Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1 ZINC000001643961 557278606 /nfs/dbraw/zinc/27/86/06/557278606.db2.gz JVECPRCCIVFZKP-UHFFFAOYSA-N 0 0 422.572 2.779 10 0 HFAERN O=C(N[C@H](CO)c1ccccc1)c1ccccc1C(=O)N[C@H](CO)c1ccccc1 ZINC000005604218 557664945 /nfs/dbraw/zinc/66/49/45/557664945.db2.gz ZMSZHDQYPXUXBR-FGZHOGPDSA-N 0 0 404.466 2.613 10 0 HFAERN COc1ccccc1CCC(=O)Nc1cnn(CC(=O)NC2Cc3ccccc3C2)c1 ZINC000011908961 558296040 /nfs/dbraw/zinc/29/60/40/558296040.db2.gz DUOGCNYZEMVDAO-UHFFFAOYSA-N 0 0 418.497 2.747 10 0 HFAERN Cc1cccc(C)c1NC(=O)CCC(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000048547806 558845996 /nfs/dbraw/zinc/84/59/96/558845996.db2.gz KNIKFYHBXWAECX-UHFFFAOYSA-N 0 0 401.379 2.982 10 0 HFAERN COC(=O)c1ccn(S(=O)(=O)c2ccc(OC)cc2)c1-c1ccc2c(c1)OCO2 ZINC000085348092 559056593 /nfs/dbraw/zinc/05/65/93/559056593.db2.gz CMWSSMCHPRAXCF-UHFFFAOYSA-N 0 0 415.423 2.916 10 0 HFAERN C[NH+]1CCN(CCN(CC(=O)[O-])C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240933 559068058 /nfs/dbraw/zinc/06/80/58/559068058.db2.gz MLDZRIRXAJOEKU-UHFFFAOYSA-N 0 0 423.513 2.570 10 0 HFAERN COCC(=O)Nc1c[nH]nc1[C@H]1CCCN(C(=O)C(C)(C)c2ccc(F)cc2)C1 ZINC000095998743 568679995 /nfs/dbraw/zinc/67/99/95/568679995.db2.gz UUMWSMQJVYOVIO-AWEZNQCLSA-N 0 0 402.470 2.818 10 0 HFAERN CCCC[C@H](CC)C(=O)N1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000096247480 568709874 /nfs/dbraw/zinc/70/98/74/568709874.db2.gz BUQGNOSLXYTQBS-LPHOPBHVSA-N 0 0 405.514 2.879 10 0 HFAERN COCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2cccs2)cc1 ZINC000021712315 568748459 /nfs/dbraw/zinc/74/84/59/568748459.db2.gz ICRBUIZDPNGPFG-QGZVFWFLSA-N 0 0 415.515 2.758 10 0 HFAERN CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000022061098 568764577 /nfs/dbraw/zinc/76/45/77/568764577.db2.gz JCXABYACWXHFQQ-YMUQFYNDSA-N 0 0 406.519 2.920 10 0 in-vitro HFAERN CC(=O)Nc1ccc(-n2ncc3c2nc(Nc2ccc(CCO)cc2)[nH]c3=O)cc1 ZINC000669385238 569040348 /nfs/dbraw/zinc/04/03/48/569040348.db2.gz QCPOHLNEVJVBBL-UHFFFAOYSA-N 0 0 404.430 2.758 10 0 HFAERN Cc1ccc(C(=O)NC2CCC(C)CC2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000006739205 569105864 /nfs/dbraw/zinc/10/58/64/569105864.db2.gz IDJZWVBRVFXYKO-ZUOQLNJOSA-N 0 0 421.588 2.984 10 0 HFAERN O=C(NCc1ccc(F)cc1)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000006808316 569132451 /nfs/dbraw/zinc/13/24/51/569132451.db2.gz GYZVQAOVYPHWJN-UHFFFAOYSA-N 0 0 408.433 2.517 10 0 HFAERN COc1ccc2c(c1)[C@]1(CCN(C(=O)Nc3ccc(OC)cc3OC)C1)C(=O)N2C ZINC000065249484 569205933 /nfs/dbraw/zinc/20/59/33/569205933.db2.gz NAYFYORJTRUFRD-JOCHJYFZSA-N 0 0 411.458 2.864 10 0 HFAERN CC(C)(C)NC(=O)NC1CCN(c2ccccc2C(=O)NC[C@@H]2CCCO2)CC1 ZINC000037524906 569303991 /nfs/dbraw/zinc/30/39/91/569303991.db2.gz DDWWRHPBYUVMDK-KRWDZBQOSA-N 0 0 402.539 2.662 10 0 HFAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)[C@H]3C[C@H]3c3ccc4c(c3)OCCO4)C2)n1 ZINC000328607951 569419321 /nfs/dbraw/zinc/41/93/21/569419321.db2.gz XRFDNTOAXCHUHP-PMPSAXMXSA-N 0 0 410.474 2.584 10 0 HFAERN CCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)N1CCN(CCO)CC1)CC2 ZINC000015709128 291218789 /nfs/dbraw/zinc/21/87/89/291218789.db2.gz XKJSEYCZYVLOHI-AZUAARDMSA-N 0 0 402.579 2.970 10 0 biogenic HFAERN O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2[nH]cnc2CN1C1CCOCC1 ZINC000015676371 291227880 /nfs/dbraw/zinc/22/78/80/291227880.db2.gz CHEIMVRKVJPDTM-SFHVURJKSA-N 0 0 408.424 2.651 10 0 biogenic HFAERN O=C(NCc1ccncn1)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000012594317 132364900 /nfs/dbraw/zinc/36/49/00/132364900.db2.gz FMFCLDDBOYHIKS-GOSISDBHSA-N 0 0 414.513 2.955 10 0 HFAERN O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCOCC3)c21)NCc1ccco1 ZINC000033291509 132784882 /nfs/dbraw/zinc/78/48/82/132784882.db2.gz PEABAPIWBZNLSI-UHFFFAOYSA-N 0 0 417.469 2.844 10 0 HFAERN COc1cc(OC)cc(C(=O)Nc2nc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cs2)c1 ZINC000040356086 522859525 /nfs/dbraw/zinc/85/95/25/522859525.db2.gz LWMOKPJJEJJLRR-VXGBXAGGSA-N 0 0 405.476 2.662 10 0 HFAERN Cc1ccc(C(=O)N2CCN(C[C@@H]3CN(Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691733 557372284 /nfs/dbraw/zinc/37/22/84/557372284.db2.gz SKUKJIMTAJCRIQ-HSZRJFAPSA-N 0 0 411.521 2.793 10 0 HFAERN Cc1cccc(N2CCN(Cc3nc(C(=O)NCc4ccncc4)co3)CC2)c1C ZINC000034684907 557387952 /nfs/dbraw/zinc/38/79/52/557387952.db2.gz FFFFXHBYKLDSTM-UHFFFAOYSA-N 0 0 405.502 2.939 10 0 HFAERN O=C(N[C@@H](CO)c1ccccc1)c1ccccc1C(=O)N[C@@H](CO)c1ccccc1 ZINC000005604336 557664970 /nfs/dbraw/zinc/66/49/70/557664970.db2.gz ZMSZHDQYPXUXBR-VXKWHMMOSA-N 0 0 404.466 2.613 10 0 HFAERN O=C(NCc1nnc(-c2ccccc2)o1)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 ZINC000012025941 558310213 /nfs/dbraw/zinc/31/02/13/558310213.db2.gz AHQOIHSCIVCOJJ-GOSISDBHSA-N 0 0 422.460 2.973 10 0 HFAERN O=C(CN1C(=O)N[C@@H](c2cc(Br)ccc2F)C1=O)N1CCCCCC1 ZINC000072307067 558766648 /nfs/dbraw/zinc/76/66/48/558766648.db2.gz XRHAGPHBVSSBCQ-HNNXBMFYSA-N 0 0 412.259 2.584 10 0 HFAERN CCc1ccccc1S(=O)(=O)N(C)Cc1nc2cc(C(=O)N(C)C)ccc2n1C ZINC000033275909 559035845 /nfs/dbraw/zinc/03/58/45/559035845.db2.gz BPQKQTZISDYMQL-UHFFFAOYSA-N 0 0 414.531 2.658 10 0 HFAERN Cc1ccc(CCNC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)cc1 ZINC000583621806 560777185 /nfs/dbraw/zinc/77/71/85/560777185.db2.gz VGSPPEDIVQCKRZ-IBGZPJMESA-N 0 0 417.513 2.551 10 0 HFAERN COC(=O)c1sccc1NC(=O)COc1ccc(=O)n(-c2ccc(C)c(C)c2)n1 ZINC000033039766 568416647 /nfs/dbraw/zinc/41/66/47/568416647.db2.gz SIRRRFQAQHDPOY-UHFFFAOYSA-N 0 0 413.455 2.715 10 0 HFAERN CCCSCCCNC(=O)Cn1nc(C)n2c(cc3c2cccc3OC)c1=O ZINC000006749789 568458376 /nfs/dbraw/zinc/45/83/76/568458376.db2.gz FMXPCTFBGRNIFU-UHFFFAOYSA-N 0 0 402.520 2.616 10 0 HFAERN COc1ccccc1OC[C@H]1CN(C(=O)c2cccc(Br)n2)CCO1 ZINC000022622842 568772190 /nfs/dbraw/zinc/77/21/90/568772190.db2.gz YULBOSJMPFSKOX-CYBMUJFWSA-N 0 0 407.264 2.773 10 0 HFAERN Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)C2)cc1 ZINC000015962875 569024822 /nfs/dbraw/zinc/02/48/22/569024822.db2.gz FKDKWMGZZYTZSU-CMKODMSKSA-N 0 0 407.580 2.546 10 0 HFAERN O=c1cc(N2CCOCC2)cnn1[C@@H]1CCCN(Cc2cccc(Cl)c2F)C1 ZINC000328607727 569419104 /nfs/dbraw/zinc/41/91/04/569419104.db2.gz WUNKFRTYSIMSBK-MRXNPFEDSA-N 0 0 406.889 2.710 10 0 HFAERN Cn1c(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)nc2ccccc21 ZINC000015675019 291227431 /nfs/dbraw/zinc/22/74/31/291227431.db2.gz HHTWNNAFFSHQNW-PBHICJAKSA-N 0 0 419.441 2.660 10 0 biogenic HFAERN COC1=C([C@H](c2ccccc2OC)c2cc3c(cc2OC(C)=O)OCO3)C(=O)OC1 ZINC000003053268 557443448 /nfs/dbraw/zinc/44/34/48/557443448.db2.gz QOKKRYLVXJLEFP-HXUWFJFHSA-N 0 0 412.394 2.938 10 0 HFAERN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000009695219 557848455 /nfs/dbraw/zinc/84/84/55/557848455.db2.gz XHQNFEVQWHSANP-CABZTGNLSA-N 0 0 422.890 2.519 10 0 HFAERN COc1ccc(C(=S)NCCNC(=S)C2=CC[C@H](OC)C(OC)=C2)cc1OC ZINC000013547325 558538108 /nfs/dbraw/zinc/53/81/08/558538108.db2.gz VRFHNIVZYPHWIG-INIZCTEOSA-N 0 0 422.572 2.761 10 0 HFAERN O=C1CN(c2ccccc2)C(=O)[C@H](c2ccncc2)N1Cc1ccc2c(c1)OCO2 ZINC000065273903 558809188 /nfs/dbraw/zinc/80/91/88/558809188.db2.gz CGDWVBIARWYMGO-QFIPXVFZSA-N 0 0 401.422 2.927 10 0 HFAERN COC(=O)c1nn(-c2ccc(C)cc2)c(N)c1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254450 559136808 /nfs/dbraw/zinc/13/68/08/559136808.db2.gz SKKMZMLEKOECRQ-OAHLLOKOSA-N 0 0 416.478 2.858 10 0 HFAERN COc1ccc2c(cc3c(=O)n(CC(=O)NCCCc4ccccc4)nc(C)n32)c1 ZINC000006749850 568458399 /nfs/dbraw/zinc/45/83/99/568458399.db2.gz XLEBROCNSBPYSC-UHFFFAOYSA-N 0 0 404.470 2.715 10 0 HFAERN O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCO)NCc1ccco1 ZINC000002962008 568830632 /nfs/dbraw/zinc/83/06/32/568830632.db2.gz YUQJYCYMNCTGBR-UHFFFAOYSA-N 0 0 415.496 2.605 10 0 aggregator HFAERN Cc1nc(C(=O)N2C[C@H](C(N)=O)CC[C@H]2C(F)(F)F)nn1-c1ccccc1C(C)C ZINC000084280580 568945232 /nfs/dbraw/zinc/94/52/32/568945232.db2.gz JCISDPFDHDIYPI-CJNGLKHVSA-N 0 0 423.439 2.968 10 0 HFAERN CC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000004971708 568959216 /nfs/dbraw/zinc/95/92/16/568959216.db2.gz XWDGOPSWRPYDMF-OAHLLOKOSA-N 0 0 422.576 2.883 10 0 HFAERN Cc1ccc(C(=O)NC2CCC(C)CC2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000006739203 569105860 /nfs/dbraw/zinc/10/58/60/569105860.db2.gz IDJZWVBRVFXYKO-ROQRJRBISA-N 0 0 421.588 2.984 10 0 HFAERN COCCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COC(C)(C)C ZINC000036204725 569109643 /nfs/dbraw/zinc/10/96/43/569109643.db2.gz FYUAVUCLSUYTAY-OAHLLOKOSA-N 0 0 411.568 2.616 10 0 HFAERN CCN(CC)C(=O)[C@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)C(C)C)CC1 ZINC000036210914 569112562 /nfs/dbraw/zinc/11/25/62/569112562.db2.gz FGUXXEMDAQRCNQ-HXUWFJFHSA-N 0 0 417.550 2.557 10 0 HFAERN COc1ccc(C)cc1NC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1ccccc1 ZINC000169792783 569180277 /nfs/dbraw/zinc/18/02/77/569180277.db2.gz PBMYKRQCHBOJRC-BQFCYCMXSA-N 0 0 415.515 2.977 10 0 HFAERN CC[C@@]1(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)CCN(C(=O)NC)C1 ZINC000065292064 569217796 /nfs/dbraw/zinc/21/77/96/569217796.db2.gz AYLZYDNHWHTOHH-QGZVFWFLSA-N 0 0 418.485 2.719 10 0 HFAERN Cc1cc(C)n2cc(CN3CCC[C@H](n4ncc(N(C)C(C)C)cc4=O)C3)nc2n1 ZINC000328608288 569419493 /nfs/dbraw/zinc/41/94/93/569419493.db2.gz YNZSPDXUXQBBHO-IBGZPJMESA-N 0 0 409.538 2.585 10 0 HFAERN COc1ccccc1OCc1nc(C(=O)NCCNC(=O)c2ccccc2)cs1 ZINC000034905645 571313768 /nfs/dbraw/zinc/31/37/68/571313768.db2.gz OJYGDPDEPTZFHT-UHFFFAOYSA-N 0 0 411.483 2.891 10 0 HFAERN COc1cccc(CNC(=O)[C@]2(C)CCCN(C(=O)CCn3nc(C)cc3C)C2)c1 ZINC000035526749 571313787 /nfs/dbraw/zinc/31/37/87/571313787.db2.gz GQYQGCVEFMVRBT-HSZRJFAPSA-N 0 0 412.534 2.844 10 0 HFAERN COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)c(OC)c4)OC[C@@]32OC(C)=O)ccc1O ZINC000004098750 291223679 /nfs/dbraw/zinc/22/36/79/291223679.db2.gz NATDFORNCKZPCI-FPHUIIFBSA-N 0 0 416.426 2.876 10 0 endogenous,in-man HFAERN O=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 ZINC000001372332 132244991 /nfs/dbraw/zinc/24/49/91/132244991.db2.gz JVGFKYOJHYFGBB-UHFFFAOYSA-N 0 0 414.469 2.543 10 0 HFAERN COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000020408170 523731386 /nfs/dbraw/zinc/73/13/86/523731386.db2.gz NZSAFKUYFAMOJA-GOSISDBHSA-N 0 0 407.348 2.748 10 0 HFAERN CC[C@H](C)NS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000040450406 524005218 /nfs/dbraw/zinc/00/52/18/524005218.db2.gz NXMOYBPERSUMSA-JTQLQIEISA-N 0 0 401.326 2.825 10 0 HFAERN Cc1ccccc1-n1nc(C(=O)N(C)CC(=O)N(C)C)nc1CCc1ccccc1 ZINC000034911950 557478645 /nfs/dbraw/zinc/47/86/45/557478645.db2.gz ZNSITZCXLLAQPM-UHFFFAOYSA-N 0 0 405.502 2.521 10 0 HFAERN CC1(C)CC(OC(=O)C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1O ZINC000005727682 557671153 /nfs/dbraw/zinc/67/11/53/557671153.db2.gz VTVMKQKDSWZAME-UHFFFAOYSA-N 0 0 400.516 2.894 10 0 HFAERN COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)c(OC)c1 ZINC000065195065 558654529 /nfs/dbraw/zinc/65/45/29/558654529.db2.gz CRFUSLWOZLBBKX-INIZCTEOSA-N 0 0 423.469 2.604 10 0 HFAERN COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)cc1OC ZINC000065195062 558654934 /nfs/dbraw/zinc/65/49/34/558654934.db2.gz JELLSRUWPBKYEX-MRXNPFEDSA-N 0 0 423.469 2.604 10 0 HFAERN COCCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(NC(=O)C(C)C)c1 ZINC000004572465 558746568 /nfs/dbraw/zinc/74/65/68/558746568.db2.gz IEZNVVKBFQQPHI-KRWDZBQOSA-N 0 0 405.520 2.606 10 0 HFAERN COc1cc(OC)c(OC)cc1/C=c1\sc2nc(-c3ccc(C)cc3)nn2c1=O ZINC000048513220 558845562 /nfs/dbraw/zinc/84/55/62/558845562.db2.gz QJUUEJGCAAOVLL-ZDLGFXPLSA-N 0 0 409.467 2.700 10 0 HFAERN COC(=O)c1nn(-c2ccccc2)c(N)c1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254348 559135496 /nfs/dbraw/zinc/13/54/96/559135496.db2.gz IETUAMSQZKDYSQ-CQSZACIVSA-N 0 0 402.451 2.550 10 0 HFAERN Cc1cccc(O)c1NC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583623088 560776569 /nfs/dbraw/zinc/77/65/69/560776569.db2.gz PSRAAWBOFOKREM-HNNXBMFYSA-N 0 0 405.458 2.537 10 0 HFAERN COCCN(C)c1cnn([C@@H]2CCCN(Cc3cnc(C(C)C)s3)C2)c(=O)c1 ZINC000583621839 560777196 /nfs/dbraw/zinc/77/71/96/560777196.db2.gz AUBHNQAJDREGNJ-MRXNPFEDSA-N 0 0 405.568 2.743 10 0 HFAERN C[C@@H](CNC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2)c1ccccc1 ZINC000583622075 560777461 /nfs/dbraw/zinc/77/74/61/560777461.db2.gz JOOIOBCEKGGGPK-ZWKOTPCHSA-N 0 0 417.513 2.804 10 0 HFAERN CN(C)Cc1nnc([C@@H]2CCCCN2C(=O)c2ccn(-c3ccc(F)cc3F)n2)o1 ZINC000583622059 560777462 /nfs/dbraw/zinc/77/74/62/560777462.db2.gz JAAULWAIPIVLIP-KRWDZBQOSA-N 0 0 416.432 2.963 10 0 HFAERN CCOc1ccc(CNC(=O)Cn2nc(C)n3c(cc4cc(C)ccc43)c2=O)cc1 ZINC000006749728 568458422 /nfs/dbraw/zinc/45/84/22/568458422.db2.gz WHBFJBZWOJDJDV-UHFFFAOYSA-N 0 0 404.470 2.981 10 0 HFAERN CSCCCNC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C ZINC000014967572 568493392 /nfs/dbraw/zinc/49/33/92/568493392.db2.gz MFKPFLWIQQHUMM-UHFFFAOYSA-N 0 0 411.487 2.849 10 0 HFAERN CCC(=O)NCc1csc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 ZINC000096372847 568740333 /nfs/dbraw/zinc/74/03/33/568740333.db2.gz VJHKBKRBPGGMTA-ZDUSSCGKSA-N 0 0 411.524 2.877 10 0 HFAERN O=C(COC(=O)c1ccccc1NC(=O)C(F)(F)F)c1ccc2c(c1)OCCO2 ZINC000003176456 568859862 /nfs/dbraw/zinc/85/98/62/568859862.db2.gz OQHNRDZXANEYEH-UHFFFAOYSA-N 0 0 409.316 2.998 10 0 HFAERN CCn1c2c(nc(-c3cc(F)ccc3F)nc2C(N)=O)n(-c2ccc(F)cc2)c1=O ZINC000035508438 569041005 /nfs/dbraw/zinc/04/10/05/569041005.db2.gz IJLOIWNWWAAECY-UHFFFAOYSA-N 0 0 413.359 2.785 10 0 HFAERN CC(=O)N1CCc2cc(N3C[C@@H](C(=O)NCc4ccc(C)c(C)c4)CC3=O)ccc21 ZINC000065195261 569194119 /nfs/dbraw/zinc/19/41/19/569194119.db2.gz UAMOWQMLDYXBPU-FQEVSTJZSA-N 0 0 405.498 2.882 10 0 HFAERN COC1=C([C@H](c2cccc(OC)c2)c2cc3c(cc2OC(C)=O)OCO3)C(=O)OC1 ZINC000003053272 569356726 /nfs/dbraw/zinc/35/67/26/569356726.db2.gz UCOTZYJNHBQFCG-HXUWFJFHSA-N 0 0 412.394 2.938 10 0 HFAERN CC(C)Oc1cccc(CC(=O)N2CCC[C@H](n3ncc(N4CCC4)cc3=O)C2)c1 ZINC000328602939 569416704 /nfs/dbraw/zinc/41/67/04/569416704.db2.gz DGINYYCRGNKXTN-IBGZPJMESA-N 0 0 410.518 2.647 10 0 HFAERN Cc1cnc2c(cccc2S(=O)(=O)N2CCC[C@@H](c3nn(C)cc3C(N)=O)C2)c1 ZINC000328605972 569418277 /nfs/dbraw/zinc/41/82/77/569418277.db2.gz PYIMFWPLNSRABG-OAHLLOKOSA-N 0 0 413.503 2.728 10 0 HFAERN CCN(C(=O)C[C@H](C)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2)c1ccccc1 ZINC000009151729 571230763 /nfs/dbraw/zinc/23/07/63/571230763.db2.gz RLANJHKQVQJWLJ-HNNXBMFYSA-N 0 0 416.499 2.931 10 0 HFAERN Cc1ccc(-n2nc(N3CCN(C(=O)NCc4ccccc4)CC3)ccc2=O)cc1 ZINC000033264885 571309194 /nfs/dbraw/zinc/30/91/94/571309194.db2.gz FEZBBFMNEFNOAO-UHFFFAOYSA-N 0 0 403.486 2.573 10 0 HFAERN CCN(CC)C(=O)[C@@H](C1CCCC1)N1CCN(C(=O)COc2ccccc2)CC1 ZINC000036250185 571313856 /nfs/dbraw/zinc/31/38/56/571313856.db2.gz QYJURTIXCFXMHB-JOCHJYFZSA-N 0 0 401.551 2.637 10 0 HFAERN CC1=C(c2ccc(F)cc2)S(=O)(=O)N(CC(=O)NCc2cccc(Cl)c2)C1=O ZINC000035534669 571316960 /nfs/dbraw/zinc/31/69/60/571316960.db2.gz GDEWJMZBXQIRPB-UHFFFAOYSA-N 0 0 422.865 2.699 10 0 HFAERN O=C(Nc1ccccc1)NC1(C(=O)N2CCN(c3ncccn3)CC2)CCCCC1 ZINC000004411472 132276470 /nfs/dbraw/zinc/27/64/70/132276470.db2.gz BWQCKFQLAYXYSY-UHFFFAOYSA-N 0 0 408.506 2.650 10 0 HFAERN COc1ccc(CCNC(=O)CCCN2C(=O)COc3ccc(C)cc32)cc1OC ZINC000004462380 132277326 /nfs/dbraw/zinc/27/73/26/132277326.db2.gz BCRUVSLKGMQIHB-UHFFFAOYSA-N 0 0 412.486 2.877 10 0 HFAERN Cn1c(CNC(=O)Cn2c3ccccc3nc(C(F)(F)F)c2=O)nc2ccccc21 ZINC000032944752 527059812 /nfs/dbraw/zinc/05/98/12/527059812.db2.gz DXRVFJDIYFRLLF-UHFFFAOYSA-N 0 0 415.375 2.618 10 0 HFAERN COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccco1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733503 557588850 /nfs/dbraw/zinc/58/88/50/557588850.db2.gz FVNYDPBKBNEDPT-SFTDATJTSA-N 0 0 421.453 2.919 10 0 HFAERN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000009695222 557848765 /nfs/dbraw/zinc/84/87/65/557848765.db2.gz XHQNFEVQWHSANP-BXKDBHETSA-N 0 0 422.890 2.519 10 0 HFAERN CCc1nc(C2=CCN(CC(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)no1 ZINC000033310281 559053894 /nfs/dbraw/zinc/05/38/94/559053894.db2.gz SXZAUGMBLDQZCL-UHFFFAOYSA-N 0 0 409.534 2.687 10 0 HFAERN COC(=O)[C@]1(C)CCC(=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@H]12 ZINC000106939224 560044725 /nfs/dbraw/zinc/04/47/25/560044725.db2.gz PRXFPPAVWQDTHT-ZYSLNFODSA-N 0 0 418.486 2.910 10 0 HFAERN Cn1cc(C(N)=O)c([C@H]2CCCN(C(=O)N[C@@H](c3ccco3)c3ccccc3)C2)n1 ZINC000583615498 560776157 /nfs/dbraw/zinc/77/61/57/560776157.db2.gz KUHYBVCEYJCHGL-OXJNMPFZSA-N 0 0 407.474 2.791 10 0 HFAERN CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1)CCO2 ZINC000583621478 560777068 /nfs/dbraw/zinc/77/70/68/560777068.db2.gz QWHGMWMUIBAVEN-UGKGYDQZSA-N 0 0 414.527 2.814 10 0 HFAERN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000215680292 568461458 /nfs/dbraw/zinc/46/14/58/568461458.db2.gz JLZRZHSWBPKHNI-QOJVUBOVSA-N 0 0 408.535 2.978 10 0 HFAERN COc1ccc(S(=O)(=O)N[C@H](CC(=O)NCc2ccco2)c2ccco2)cc1 ZINC000002938519 568726729 /nfs/dbraw/zinc/72/67/29/568726729.db2.gz BMHZLQZMYNWXKW-QGZVFWFLSA-N 0 0 404.444 2.607 10 0 HFAERN CC(C)(C)OC(=O)CN(C[C@H]1CN(Cc2ccccc2)CCO1)C(=O)C(F)(F)F ZINC000238855674 568726936 /nfs/dbraw/zinc/72/69/36/568726936.db2.gz SMVKIZIGXACLLT-MRXNPFEDSA-N 0 0 416.440 2.620 10 0 HFAERN O=C(NCCCN1CCCc2ccccc21)c1nnn2c1c(=O)[nH]c1ccccc12 ZINC000096397383 568746275 /nfs/dbraw/zinc/74/62/75/568746275.db2.gz LDUHYHQXYHAHHS-UHFFFAOYSA-N 0 0 402.458 2.556 10 0 HFAERN CC[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000004971709 568959246 /nfs/dbraw/zinc/95/92/46/568959246.db2.gz XWDGOPSWRPYDMF-HNNXBMFYSA-N 0 0 422.576 2.883 10 0 HFAERN COC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156928 569101782 /nfs/dbraw/zinc/10/17/82/569101782.db2.gz IQVYNLMCBZIUGE-MRXNPFEDSA-N 0 0 413.543 2.873 10 0 HFAERN CC(C)C(=O)N1CCC([C@@H](NC(=O)c2ccccc2)C(=O)N[C@H](C)C(C)C)CC1 ZINC000036212720 569112488 /nfs/dbraw/zinc/11/24/88/569112488.db2.gz OAYURTQOURTKAI-YLJYHZDGSA-N 0 0 401.551 2.840 10 0 HFAERN Cc1ccc(CNC(=O)Cn2nc3cc(C)nc(Nc4ccccc4)n3c2=O)cc1 ZINC000065307775 569219862 /nfs/dbraw/zinc/21/98/62/569219862.db2.gz SRANAEUMBDWGON-UHFFFAOYSA-N 0 0 402.458 2.568 10 0 HFAERN O=C(CN1C(=O)CN(C(=O)Nc2ccccc2)c2ccccc21)NCc1ccccn1 ZINC000065304936 569220355 /nfs/dbraw/zinc/22/03/55/569220355.db2.gz YUAMBEPWUVBAIV-UHFFFAOYSA-N 0 0 415.453 2.783 10 0 HFAERN COc1ccc(F)cc1C(=O)N1CCC[C@@H](n2ncc(N(C)C(C)C)cc2=O)C1 ZINC000328603176 569416912 /nfs/dbraw/zinc/41/69/12/569416912.db2.gz FIGJXURRZOIFRW-MRXNPFEDSA-N 0 0 402.470 2.713 10 0 HFAERN COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000009597769 571272640 /nfs/dbraw/zinc/27/26/40/571272640.db2.gz OASYUINQPOQFHC-UHFFFAOYSA-N 0 0 418.334 2.999 10 0 HFAERN O=C(CN1C(=O)Cc2ccccc2C1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000009951170 571291436 /nfs/dbraw/zinc/29/14/36/571291436.db2.gz SCJFIDAJFOBQAK-IBGZPJMESA-N 0 0 420.465 2.737 10 0 HFAERN CS(=O)(=O)Nc1ccc(N2CCC(CC[NH+]3CCCCC3)CC2)c(C(=O)[O-])c1 ZINC000033253710 571309262 /nfs/dbraw/zinc/30/92/62/571309262.db2.gz BTZXDIIDLTYPBA-UHFFFAOYSA-N 0 0 409.552 2.849 10 0 HFAERN O=C(C1CCCCC1)N1CCC(N2CCN(Cc3cccc(F)c3)C(=O)C2=O)CC1 ZINC000035376508 571316667 /nfs/dbraw/zinc/31/66/67/571316667.db2.gz QKBWRASZDZDPTH-UHFFFAOYSA-N 0 0 415.509 2.568 10 0 HFAERN COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@H]1[C@@H](O4)C1(C)C ZINC000103211529 291224048 /nfs/dbraw/zinc/22/40/48/291224048.db2.gz HJDODWXISWRQIF-QBXAIUQQSA-N 0 0 410.422 2.812 10 0 HFAERN CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cccc(OC)c3)CC2)C1=O ZINC000002934173 132260113 /nfs/dbraw/zinc/26/01/13/132260113.db2.gz YHZUVRHJAJJXFW-OAQYLSRUSA-N 0 0 423.513 2.856 10 0 HFAERN Cc1nc2c(cc(-c3cccs3)nc2C(=O)NC(C)C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000032642538 527096931 /nfs/dbraw/zinc/09/69/31/527096931.db2.gz RTKCTQQNDBZFCP-CYBMUJFWSA-N 0 0 418.544 2.966 10 0 HFAERN COc1ccc(C(=O)N2CCc3n[nH]c(C(=O)NCCc4ccccc4)c3C2)cc1 ZINC000034831911 557466699 /nfs/dbraw/zinc/46/66/99/557466699.db2.gz SUWRTNGKZLWOME-UHFFFAOYSA-N 0 0 404.470 2.589 10 0 HFAERN COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000020418704 558361542 /nfs/dbraw/zinc/36/15/42/558361542.db2.gz LSCQFYJBACCZCJ-GOSISDBHSA-N 0 0 407.348 2.748 10 0 HFAERN Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012582307 558432797 /nfs/dbraw/zinc/43/27/97/558432797.db2.gz FIAAGQKYVFEMGC-BGYRXZFFSA-N 0 0 422.572 2.871 10 0 HFAERN O=C(CCn1cccn1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1 ZINC000014531451 558656277 /nfs/dbraw/zinc/65/62/77/558656277.db2.gz OFJWZFCMCXFZNS-JOCHJYFZSA-N 0 0 424.545 2.862 10 0 HFAERN CCC(=O)N(CC)CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 ZINC000036083225 558797680 /nfs/dbraw/zinc/79/76/80/558797680.db2.gz GGTOWOKNLNEOMD-UHFFFAOYSA-N 0 0 413.497 2.580 10 0 HFAERN Cc1cc(C)nc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)n1 ZINC000018116008 558831358 /nfs/dbraw/zinc/83/13/58/558831358.db2.gz HFVXNRINUXJUCC-GBESFXJTSA-N 0 0 406.486 2.818 10 0 HFAERN CCOC(=O)[C@H]1CCCCN1C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1 ZINC000065292367 558841542 /nfs/dbraw/zinc/84/15/42/558841542.db2.gz QHONKDZYYJDBPH-LJQANCHMSA-N 0 0 424.501 2.863 10 0 HFAERN CCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 ZINC000048513235 558845677 /nfs/dbraw/zinc/84/56/77/558845677.db2.gz BQQLURQEMOCCPJ-WOJGMQOQSA-N 0 0 409.467 2.782 10 0 HFAERN CS(=O)(=O)NC1CCC(OC(=O)[C@H]2C[C@@H]2c2cccc(Br)c2)CC1 ZINC000072314770 558849392 /nfs/dbraw/zinc/84/93/92/558849392.db2.gz NEUNLLSNDVRZNR-FJBKBRRZSA-N 0 0 416.337 2.956 10 0 HFAERN c1cc2ccc(N3Cc4nnc(C5CCOCC5)n4[C@@H](Cc4c[nH]cn4)C3)nc2[nH]1 ZINC000072168454 558958525 /nfs/dbraw/zinc/95/85/25/558958525.db2.gz SPMMEDNAGOQWLR-KRWDZBQOSA-N 0 0 404.478 2.576 10 0 HFAERN CC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1c(OC(C)=O)cccc1OC(C)=O)CC2=O ZINC000087492988 559062004 /nfs/dbraw/zinc/06/20/04/559062004.db2.gz LHMXQFDGLIZAFN-LJQANCHMSA-N 0 0 414.366 2.875 10 0 HFAERN CC(C)CN(C[C@@H]1CN(C(=O)c2ccoc2)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000037608053 559255364 /nfs/dbraw/zinc/25/53/64/559255364.db2.gz GZKXQSZLCHSTFT-SFHVURJKSA-N 0 0 414.458 2.648 10 0 HFAERN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCc2ccccc2)c(C)c1C ZINC000011817309 559260485 /nfs/dbraw/zinc/26/04/85/559260485.db2.gz PBUFOOKCUOXAJV-JOCHJYFZSA-N 0 0 423.557 2.752 10 0 HFAERN Cc1cccc(F)c1NC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583623165 560776504 /nfs/dbraw/zinc/77/65/04/560776504.db2.gz YCLIRFJZYUWOCO-HNNXBMFYSA-N 0 0 407.449 2.970 10 0 HFAERN CN(CCc1ccccc1)C(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583622171 560777470 /nfs/dbraw/zinc/77/74/70/560777470.db2.gz UWBQIVLEGYUJJG-LJQANCHMSA-N 0 0 417.513 2.585 10 0 HFAERN C[C@@H](CNC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2)c1ccccc1 ZINC000583622074 560777498 /nfs/dbraw/zinc/77/74/98/560777498.db2.gz JOOIOBCEKGGGPK-ROUUACIJSA-N 0 0 417.513 2.804 10 0 HFAERN Cn1c2[nH]c(SCCC(=S)Nc3ccc(Cl)cc3)nc2c(=O)n(C)c1=O ZINC000048546227 568442892 /nfs/dbraw/zinc/44/28/92/568442892.db2.gz YMQPAZIWTYUPKE-UHFFFAOYSA-N 0 0 409.924 2.535 10 0 HFAERN Cn1c2[nH]c(SCCC(=S)Nc3ccccc3Cl)nc2c(=O)n(C)c1=O ZINC000048546230 568442930 /nfs/dbraw/zinc/44/29/30/568442930.db2.gz WVMNUGYPDITSKD-UHFFFAOYSA-N 0 0 409.924 2.535 10 0 HFAERN CCOCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCC(C)C ZINC000006803193 568459810 /nfs/dbraw/zinc/45/98/10/568459810.db2.gz XXHXORPHXMOGMQ-UHFFFAOYSA-N 0 0 413.522 2.566 10 0 HFAERN COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(C)C3 ZINC000019904560 568585376 /nfs/dbraw/zinc/58/53/76/568585376.db2.gz FITGTCPOSOZHOO-UHFFFAOYSA-N 0 0 415.540 2.759 10 0 HFAERN O=C(NCCCn1ccnc1)c1ccc2c(c1)[nH]c(=S)n(-c1ccccc1)c2=O ZINC000020102453 568587870 /nfs/dbraw/zinc/58/78/70/568587870.db2.gz MOAMHPTYPIRQCZ-UHFFFAOYSA-N 0 0 405.483 2.691 10 0 HFAERN O=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)Nc1ccccc1Cl ZINC000021880471 568757032 /nfs/dbraw/zinc/75/70/32/568757032.db2.gz WCTXHAIEVLGSDK-UHFFFAOYSA-N 0 0 411.886 2.870 10 0 HFAERN Cc1c(NC(=O)CCN2C(=S)NC(C)(C)C[C@@H]2C)c(=O)n(-c2ccccc2)n1C ZINC000003654835 568922766 /nfs/dbraw/zinc/92/27/66/568922766.db2.gz ONDNEESBQLNEMX-AWEZNQCLSA-N 0 0 415.563 2.560 10 0 HFAERN COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)cc1F ZINC000065195247 569194000 /nfs/dbraw/zinc/19/40/00/569194000.db2.gz BAXBDSXYVDGSKB-HNNXBMFYSA-N 0 0 411.433 2.735 10 0 HFAERN C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccccc5)c4)nc3n21 ZINC000072315078 569352540 /nfs/dbraw/zinc/35/25/40/569352540.db2.gz GRKDQSJJVVIXFN-CQSZACIVSA-N 0 0 400.442 2.838 10 0 HFAERN COC1=C([C@@H](c2cccc(OC)c2)c2cc3c(cc2OC(C)=O)OCO3)C(=O)OC1 ZINC000003053274 569356774 /nfs/dbraw/zinc/35/67/74/569356774.db2.gz UCOTZYJNHBQFCG-FQEVSTJZSA-N 0 0 412.394 2.938 10 0 HFAERN COc1ccc(CC(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)cc1F ZINC000328606281 569418461 /nfs/dbraw/zinc/41/84/61/569418461.db2.gz QXWMPAQVAHXLNP-QGZVFWFLSA-N 0 0 416.497 2.642 10 0 HFAERN O=c1cc(N2CCC2)cnn1[C@H]1CCCN(Cc2cc(O)ccc2Br)C1 ZINC000328606910 569418751 /nfs/dbraw/zinc/41/87/51/569418751.db2.gz TXSUHVHAULXOBH-HNNXBMFYSA-N 0 0 419.323 2.759 10 0 HFAERN COc1ccc(F)cc1CC(=O)N1CCC[C@@H](n2ncc(N(C)C(C)C)cc2=O)C1 ZINC000328607148 569418858 /nfs/dbraw/zinc/41/88/58/569418858.db2.gz UVGWLSVQRFTVLS-GOSISDBHSA-N 0 0 416.497 2.642 10 0 HFAERN Cn1c2[nH]c(S[C@H](C(=O)c3ccccc3)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000003142478 557451185 /nfs/dbraw/zinc/45/11/85/557451185.db2.gz KFZFTAIAUDSQEK-KRWDZBQOSA-N 0 0 406.467 2.677 10 0 HFAERN Nc1c(NC(=O)NCCN2CCOCC2)c(-c2ccccc2)nn1-c1ccc(F)cc1 ZINC000034785151 557454751 /nfs/dbraw/zinc/45/47/51/557454751.db2.gz ZSXZTLWBOSLCKX-UHFFFAOYSA-N 0 0 424.480 2.714 10 0 HFAERN CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000009695210 557848526 /nfs/dbraw/zinc/84/85/26/557848526.db2.gz XBWLSMKVSBZXTF-SKDRFNHKSA-N 0 0 422.890 2.519 10 0 HFAERN Clc1nc(NCCN2CCOCC2)nc(N2CCC(Cc3ccccc3)CC2)n1 ZINC000020521970 558383684 /nfs/dbraw/zinc/38/36/84/558383684.db2.gz JNZRTKDKWQSECD-UHFFFAOYSA-N 0 0 416.957 2.728 10 0 HFAERN Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(N3CCN(C)CC3)o2)c1 ZINC000065209225 558655211 /nfs/dbraw/zinc/65/52/11/558655211.db2.gz SUFNJERVNNITIC-FQEVSTJZSA-N 0 0 405.502 2.844 10 0 HFAERN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912722 559205122 /nfs/dbraw/zinc/20/51/22/559205122.db2.gz JLZRZHSWBPKHNI-NRFOHOGYSA-N 0 0 408.535 2.978 10 0 HFAERN CCCCN(C)C(=O)C1CCC(CNc2c(=O)c(=O)c2N2CCC(C)CC2)CC1 ZINC000004956239 559216656 /nfs/dbraw/zinc/21/66/56/559216656.db2.gz FVWRMKADURAPKF-UHFFFAOYSA-N 0 0 403.567 2.996 10 0 HFAERN COCCN(C[C@H]1CN(C(=O)c2ccc(C)cc2)CCO1)C(=O)c1ccc(C)cc1 ZINC000037609164 559255504 /nfs/dbraw/zinc/25/55/04/559255504.db2.gz CXWKFZDSUNRMTF-QFIPXVFZSA-N 0 0 410.514 2.933 10 0 HFAERN COC1(c2nc(-c3cnccn3)no2)CCN([C@@H](C)c2nc(C(C)(C)C)no2)CC1 ZINC000583615890 560776263 /nfs/dbraw/zinc/77/62/63/560776263.db2.gz JTUYWDRBJRGGBC-ZDUSSCGKSA-N 0 0 413.482 2.906 10 0 HFAERN CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)NCc1cccc(S(N)(=O)=O)c1)CCO2 ZINC000583621484 560777056 /nfs/dbraw/zinc/77/70/56/560777056.db2.gz RMKUNLQMLOTWDY-UGKGYDQZSA-N 0 0 414.527 2.814 10 0 HFAERN CNC(=O)c1ccc(C(=O)N2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)cn1 ZINC000583621922 560777170 /nfs/dbraw/zinc/77/71/70/560777170.db2.gz UJCTXEVLKRASHL-KRWDZBQOSA-N 0 0 409.421 2.998 10 0 HFAERN CN(CCc1ccccc1)C(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583622170 560777473 /nfs/dbraw/zinc/77/74/73/560777473.db2.gz UWBQIVLEGYUJJG-IBGZPJMESA-N 0 0 417.513 2.585 10 0 HFAERN COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCOCC3)c21 ZINC000012246739 568455897 /nfs/dbraw/zinc/45/58/97/568455897.db2.gz QSPCXMYSUCZTFI-UHFFFAOYSA-N 0 0 414.506 2.674 10 0 HFAERN Cc1csc(SCC(=O)N2CCn3nc([C@@H](O)c4ccccc4)cc3C2)n1 ZINC000220321440 568504579 /nfs/dbraw/zinc/50/45/79/568504579.db2.gz LVZBQUYZQIFOIX-SFHVURJKSA-N 0 0 400.529 2.864 10 0 HFAERN O=C(NCCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000096301257 568723198 /nfs/dbraw/zinc/72/31/98/568723198.db2.gz CTAKKBWXGHANDR-IBGZPJMESA-N 0 0 413.905 2.881 10 0 HFAERN O=C(CCc1nc2ccccc2[nH]c1=O)NCc1cc(Cl)c2c(c1)OCCCO2 ZINC000008424860 569002010 /nfs/dbraw/zinc/00/20/10/569002010.db2.gz JEXPKSOLOLGLNU-UHFFFAOYSA-N 0 0 413.861 2.987 10 0 HFAERN CCOc1ccc(NC(=O)CSc2nc3ccccc3n2S(C)(=O)=O)cc1 ZINC000006919025 569181636 /nfs/dbraw/zinc/18/16/36/569181636.db2.gz OFPNEDXNVOVOQE-UHFFFAOYSA-N 0 0 405.501 2.974 10 0 HFAERN COc1cc(CNC(=O)[C@H]2CC(=O)N(c3ccc4oc(C)nc4c3)C2)cc(OC)c1 ZINC000065195783 569194477 /nfs/dbraw/zinc/19/44/77/569194477.db2.gz JWFFVRHQYDVRDG-HNNXBMFYSA-N 0 0 409.442 2.823 10 0 HFAERN COc1ccc(CNC(=O)c2cn(-c3cc(N4CCC[C@H](C)C4)ncn3)cn2)cc1 ZINC000065239936 569203572 /nfs/dbraw/zinc/20/35/72/569203572.db2.gz XFBKNNIADGRQGU-INIZCTEOSA-N 0 0 406.490 2.837 10 0 HFAERN C[C@@H](Cc1cccs1)C(=O)N1CCC[C@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 ZINC000328604269 569417304 /nfs/dbraw/zinc/41/73/04/569417304.db2.gz JECYIJIIHKJQSN-HOTGVXAUSA-N 0 0 416.547 2.528 10 0 HFAERN Cc1ccn2c(c1)ncc(C(=O)N1C[C@H]3CCC[C@@]3(c3nc(C(C)C)no3)C1)c2=O ZINC000328605239 569417997 /nfs/dbraw/zinc/41/79/97/569417997.db2.gz MTHAZAXKAFIOFG-IVZQSRNASA-N 0 0 407.474 2.703 10 0 HFAERN O=c1cc(N2CCC2)cnn1[C@@H]1CCCN(Cc2cc(O)ccc2Br)C1 ZINC000328606911 569418757 /nfs/dbraw/zinc/41/87/57/569418757.db2.gz TXSUHVHAULXOBH-OAHLLOKOSA-N 0 0 419.323 2.759 10 0 HFAERN C[C@@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1ccc(F)c(Cl)c1 ZINC000046158804 571314298 /nfs/dbraw/zinc/31/42/98/571314298.db2.gz MPRYOMGLGZPDFF-AWEZNQCLSA-N 0 0 417.868 2.607 10 0 HFAERN CC1=C(C(=O)OC(C)(C)C)[C@@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020569100 520814619 /nfs/dbraw/zinc/81/46/19/520814619.db2.gz DKMCDVONHGAOMG-QFIPXVFZSA-N 0 0 414.458 2.644 10 0 HFAERN CC[C@@H](C)NS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000040450405 522230220 /nfs/dbraw/zinc/23/02/20/522230220.db2.gz NXMOYBPERSUMSA-SNVBAGLBSA-N 0 0 401.326 2.825 10 0 HFAERN COC1(c2nc(Cc3ccccc3)no2)CCN([C@@H](C)c2nnnn2C2CC2)CC1 ZINC000577632901 557453921 /nfs/dbraw/zinc/45/39/21/557453921.db2.gz IUJAIFZFIGOBHE-HNNXBMFYSA-N 0 0 409.494 2.681 10 0 HFAERN COc1cccc(CC(=O)N2CCc3nc(N4CCCC4)nc(N4CCCC4)c3C2)c1 ZINC000034756446 557458759 /nfs/dbraw/zinc/45/87/59/557458759.db2.gz AVTAGFVBMGHLBB-UHFFFAOYSA-N 0 0 421.545 2.813 10 0 HFAERN COc1ccc(OCc2nnc3n2N(C(=O)c2ccccc2F)CCS3)cc1 ZINC000034812286 557464811 /nfs/dbraw/zinc/46/48/11/557464811.db2.gz MZSFHHBHNLIJHL-UHFFFAOYSA-N 0 0 400.435 2.889 10 0 HFAERN COC(=O)c1cc2c(c(Cl)c1)O[C@@H](CNC(=O)c1cc(OC)cc(OC)c1)C2 ZINC000022642095 557488638 /nfs/dbraw/zinc/48/86/38/557488638.db2.gz UMWKFOKOKFCLSA-MRXNPFEDSA-N 0 0 405.834 2.877 10 0 HFAERN COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccco1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733495 557588628 /nfs/dbraw/zinc/58/86/28/557588628.db2.gz FVNYDPBKBNEDPT-RTWAWAEBSA-N 0 0 421.453 2.919 10 0 HFAERN COc1cccc(N2CCN(C(=O)c3ccc(-n4nnc5cccnc54)cc3)CC2)c1 ZINC000064896331 558532785 /nfs/dbraw/zinc/53/27/85/558532785.db2.gz CREUDGQUZPEGPI-UHFFFAOYSA-N 0 0 414.469 2.787 10 0 HFAERN COCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cccc(NC(=O)C(C)C)c1 ZINC000004572466 558746583 /nfs/dbraw/zinc/74/65/83/558746583.db2.gz IEZNVVKBFQQPHI-QGZVFWFLSA-N 0 0 405.520 2.606 10 0 HFAERN CC[C@H](C)NC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)C(C)C)CC1 ZINC000036211957 558798256 /nfs/dbraw/zinc/79/82/56/558798256.db2.gz RBCZXFAIPNOVJS-FXAWDEMLSA-N 0 0 401.551 2.903 10 0 HFAERN O=C([C@@H]1CCCN(c2ccc3nncn3n2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000033010205 558829524 /nfs/dbraw/zinc/82/95/24/558829524.db2.gz TYSBLYHSVWAENP-HXUWFJFHSA-N 0 0 404.518 2.822 10 0 HFAERN COc1cc(OC)c(OC)cc1/C=c1\sc2nc(-c3ccccc3C)nn2c1=O ZINC000048513223 558845548 /nfs/dbraw/zinc/84/55/48/558845548.db2.gz IQBHYHPSHSWSRM-ZDLGFXPLSA-N 0 0 409.467 2.700 10 0 HFAERN Cc1oc(CNS(=O)(=O)c2ccc(C)c(C)c2)nc1C(=O)N1CCC(C)CC1 ZINC000065293837 558847076 /nfs/dbraw/zinc/84/70/76/558847076.db2.gz TWFFMXZNOWCJLE-UHFFFAOYSA-N 0 0 405.520 2.950 10 0 HFAERN O=C([C@@H]1CCCN(c2nnc3c(Cl)cccn32)C1)N1CCN(c2ccccc2)CC1 ZINC000065312756 558905092 /nfs/dbraw/zinc/90/50/92/558905092.db2.gz BAEGKPMMNSZCGL-QGZVFWFLSA-N 0 0 424.936 2.948 10 0 HFAERN Cn1nc(COCc2ccccc2)c2c1CCN(S(=O)(=O)c1cccs1)C2 ZINC000033282731 559045127 /nfs/dbraw/zinc/04/51/27/559045127.db2.gz RPCNAMVUVIENMA-UHFFFAOYSA-N 0 0 403.529 2.945 10 0 HFAERN C[N@@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCO1 ZINC000725240651 559067082 /nfs/dbraw/zinc/06/70/82/559067082.db2.gz UDIRFHMPLUXBIV-MRXNPFEDSA-N 0 0 410.470 2.653 10 0 HFAERN CC(C)Cn1c2nnc(CCC(=O)NCCCOC(C)C)n2c2ccccc2c1=O ZINC000006803165 568459794 /nfs/dbraw/zinc/45/97/94/568459794.db2.gz AFPIFRHWTRAFIU-UHFFFAOYSA-N 0 0 413.522 2.564 10 0 HFAERN Cc1cccc(CNC(=O)c2cn(CC(C)C)cc(C(=O)NCCC(C)C)c2=O)n1 ZINC000014994934 568722343 /nfs/dbraw/zinc/72/23/43/568722343.db2.gz LXWHQADVJHNAJN-UHFFFAOYSA-N 0 0 412.534 2.914 10 0 HFAERN CCC(=O)N1CCC([C@@H](NC(=O)c2cccc(C)c2)C(=O)N[C@H](C)C(C)C)CC1 ZINC000036212163 569112150 /nfs/dbraw/zinc/11/21/50/569112150.db2.gz KXTYEHHRZHJUGM-DYESRHJHSA-N 0 0 401.551 2.903 10 0 HFAERN CC(C)C(=O)N1CCC([C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](C)C(C)C)CC1 ZINC000036212723 569112476 /nfs/dbraw/zinc/11/24/76/569112476.db2.gz OAYURTQOURTKAI-PXNSSMCTSA-N 0 0 401.551 2.840 10 0 HFAERN COc1ccc(Cl)cc1NC(=O)NCCn1nnc2cc(C(=O)N(C)C)ccc21 ZINC000065075536 569169593 /nfs/dbraw/zinc/16/95/93/569169593.db2.gz MJQXIDIXJQZENB-UHFFFAOYSA-N 0 0 416.869 2.617 10 0 HFAERN CC(=O)NCc1csc(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n1 ZINC000065173189 569190074 /nfs/dbraw/zinc/19/00/74/569190074.db2.gz HRWAEOGFOUDIBZ-UHFFFAOYSA-N 0 0 415.487 2.626 10 0 HFAERN O=C(c1ccc(Br)o1)N1CCN=C1N1CCN(c2ccccc2F)CC1 ZINC000065306432 569220536 /nfs/dbraw/zinc/22/05/36/569220536.db2.gz OSXLLTWCKJJPMJ-UHFFFAOYSA-N 0 0 421.270 2.815 10 0 HFAERN O=c1cc(N2CCOCC2)cnn1[C@H]1CCCN(Cc2cccc(Cl)c2F)C1 ZINC000328607726 569419178 /nfs/dbraw/zinc/41/91/78/569419178.db2.gz WUNKFRTYSIMSBK-INIZCTEOSA-N 0 0 406.889 2.710 10 0 HFAERN CN1C[C@H](NC(=O)C(C)(C)C)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O ZINC000096113342 291220843 /nfs/dbraw/zinc/22/08/43/291220843.db2.gz GMVHSYZDVMPDGT-CRAIPNDOSA-N 0 0 423.504 2.761 10 0 biogenic HFAERN Cc1ccc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)nc(C)n32)c1 ZINC000006749661 132314720 /nfs/dbraw/zinc/31/47/20/132314720.db2.gz NYEJZVIHHYFNOB-UHFFFAOYSA-N 0 0 415.497 2.615 10 0 HFAERN CC1=C(C(=O)OC(C)C)[C@]2(c3cc(Br)ccc3-c3oc(N)nc32)C(=O)N1 ZINC000020568972 520817068 /nfs/dbraw/zinc/81/70/68/520817068.db2.gz YCPBZNXDFOXBSN-SFHVURJKSA-N 0 0 418.247 2.641 10 0 HFAERN COCC1CCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1 ZINC000065245205 558677559 /nfs/dbraw/zinc/67/75/59/558677559.db2.gz CKMOSQUZTYLGPD-QGZVFWFLSA-N 0 0 401.555 2.933 10 0 HFAERN O=C(Cn1cc(NC(=O)c2ccccc2)cn1)N[C@@H](Cn1cccn1)c1ccccc1 ZINC000014989966 558693788 /nfs/dbraw/zinc/69/37/88/558693788.db2.gz OOWOOBMBVSQHBW-NRFANRHFSA-N 0 0 414.469 2.890 10 0 HFAERN COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2ccccc2)cc1Cl ZINC000065266695 558763705 /nfs/dbraw/zinc/76/37/05/558763705.db2.gz BCULMDVCUQBFJB-MPGHIAIKSA-N 0 0 420.918 2.930 10 0 HFAERN O=C(CN1CCN(Cc2ccc(Cl)cc2)S1(=O)=O)Nc1cccc(Cl)c1 ZINC000033045533 558882587 /nfs/dbraw/zinc/88/25/87/558882587.db2.gz WNFFKFPRIJMBNM-UHFFFAOYSA-N 0 0 414.314 2.995 10 0 HFAERN CCc1nc2cccnc2n1CCN1CCN(C(=O)NCc2cccc(OC)c2)CC1 ZINC000033139808 558891684 /nfs/dbraw/zinc/89/16/84/558891684.db2.gz BIHQDBQYXPYOBB-UHFFFAOYSA-N 0 0 422.533 2.530 10 0 HFAERN COc1ccc(NC(=O)[C@@H]2CCCN(c3nc4ccccc4[nH]c3=O)C2)c(OC)c1 ZINC000022587209 559014612 /nfs/dbraw/zinc/01/46/12/559014612.db2.gz UEJWIVNPHXOGFH-CQSZACIVSA-N 0 0 408.458 2.795 10 0 HFAERN O=S(=O)(c1ccccc1)N(c1ccc(Cl)nn1)S(=O)(=O)c1ccccc1 ZINC000642882008 559073202 /nfs/dbraw/zinc/07/32/02/559073202.db2.gz SGJJXAPSDFCODT-UHFFFAOYSA-N 0 0 409.876 2.714 10 0 HFAERN COC(=O)c1nn(-c2ccc(F)cc2)c(N)c1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254565 559137082 /nfs/dbraw/zinc/13/70/82/559137082.db2.gz YRCIXNMOGMSKDE-AWEZNQCLSA-N 0 0 420.441 2.689 10 0 HFAERN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912723 559205079 /nfs/dbraw/zinc/20/50/79/559205079.db2.gz JLZRZHSWBPKHNI-NOKBYUERSA-N 0 0 408.535 2.978 10 0 HFAERN O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCN(c2ccc(Br)cc2)C1=O ZINC000037574548 559254460 /nfs/dbraw/zinc/25/44/60/559254460.db2.gz MESOSUOHUUWACB-OAHLLOKOSA-N 0 0 417.259 2.847 10 0 HFAERN COC1(c2nc(-c3cnccn3)no2)CCN([C@H](C)c2nc(C(C)(C)C)no2)CC1 ZINC000583615889 560776286 /nfs/dbraw/zinc/77/62/86/560776286.db2.gz JTUYWDRBJRGGBC-CYBMUJFWSA-N 0 0 413.482 2.906 10 0 HFAERN O=C(Nc1ccc2c(c1)COC2)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583621449 560776931 /nfs/dbraw/zinc/77/69/31/560776931.db2.gz MGRXEVVPLIIJHI-HNNXBMFYSA-N 0 0 417.469 2.553 10 0 HFAERN C[C@H](CNC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2)c1ccccc1 ZINC000583622072 560777479 /nfs/dbraw/zinc/77/74/79/560777479.db2.gz JOOIOBCEKGGGPK-MSOLQXFVSA-N 0 0 417.513 2.804 10 0 HFAERN COC1(c2nc(C3CCOCC3)no2)CCN(C(=O)c2cc(C)cc(O)c2)CC1 ZINC000225838772 568782883 /nfs/dbraw/zinc/78/28/83/568782883.db2.gz RHNOMIUZWCBMFF-UHFFFAOYSA-N 0 0 401.463 2.756 10 0 HFAERN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3cccc(OC)c3oc2=O)c1 ZINC000002951584 568829325 /nfs/dbraw/zinc/82/93/25/568829325.db2.gz WBVIXGYVSMCITI-UHFFFAOYSA-N 0 0 411.366 2.627 10 0 HFAERN O=C([O-])[C@H]1COC2(CC[NH2+]CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380539 569040027 /nfs/dbraw/zinc/04/00/27/569040027.db2.gz MTSBQOCCMPFIIZ-HXUWFJFHSA-N 0 0 408.454 2.801 10 0 HFAERN COCCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COC(C)(C)C ZINC000036204722 569109572 /nfs/dbraw/zinc/10/95/72/569109572.db2.gz FYUAVUCLSUYTAY-HNNXBMFYSA-N 0 0 411.568 2.616 10 0 HFAERN Cc1nc(C)c(Cc2ccccc2)c(N2CCN(C[C@@H](O)COC(C)(C)C)CC2)n1 ZINC000036340433 569141654 /nfs/dbraw/zinc/14/16/54/569141654.db2.gz NGNSIUZCMSIZPE-OAQYLSRUSA-N 0 0 412.578 2.982 10 0 HFAERN CC(C)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1 ZINC000006870627 569160409 /nfs/dbraw/zinc/16/04/09/569160409.db2.gz GFGZBPWFFBTYRC-NHCUHLMSSA-N 0 0 411.477 2.818 10 0 HFAERN C[C@H]1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)COc1ccc(Cl)cc1 ZINC000037519990 569302849 /nfs/dbraw/zinc/30/28/49/569302849.db2.gz SUECSPYSOMXAIU-ZDUSSCGKSA-N 0 0 402.834 2.711 10 0 HFAERN CCCc1c(C(=O)N2CCC[C@H](c3n[nH]cc3C(N)=O)C2)[nH]c(C)c1C(=O)OC ZINC000328602364 569416502 /nfs/dbraw/zinc/41/65/02/569416502.db2.gz BJTVKMRAWVFJLU-LBPRGKRZSA-N 0 0 401.467 2.688 10 0 HFAERN Cc1nn(C)c(=O)c(C(=O)N2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)c1C ZINC000328605691 569418107 /nfs/dbraw/zinc/41/81/07/569418107.db2.gz OWANKRLWFBMMQV-MRXNPFEDSA-N 0 0 411.437 2.954 10 0 HFAERN CNC(=O)c1ccc(CN(C)C(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cc1 ZINC000328606289 569418447 /nfs/dbraw/zinc/41/84/47/569418447.db2.gz QYXVKWSFYXSHGU-FCHUYYIVSA-N 0 0 418.497 2.968 10 0 HFAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccc4c(c3)OCCO4)C2)n1 ZINC000328607948 569419257 /nfs/dbraw/zinc/41/92/57/569419257.db2.gz XRFDNTOAXCHUHP-BZUAXINKSA-N 0 0 410.474 2.584 10 0 HFAERN O=C(CN1CCCC[C@H]1c1nnc(-c2ccccc2F)o1)Nc1nc(C2CC2)no1 ZINC000328608168 569419366 /nfs/dbraw/zinc/41/93/66/569419366.db2.gz YJNISAWYZYFOGC-HNNXBMFYSA-N 0 0 412.425 2.724 10 0 HFAERN CCCNC(=O)[C@H]1CN(C(=O)c2ccco2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044189 571313878 /nfs/dbraw/zinc/31/38/78/571313878.db2.gz UQQNIJLEJLQPJS-HOTGVXAUSA-N 0 0 416.474 2.687 10 0 HFAERN CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 ZINC000005360089 291216077 /nfs/dbraw/zinc/21/60/77/291216077.db2.gz XLACUABANMZLCJ-KVJIRVJXSA-N 0 0 422.474 2.662 10 0 biogenic,in-vitro HFAERN CC(C)c1ccc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NC2CCCC2)C[C@@H](O)[C@@H]3O)cc1 ZINC000015675417 291217268 /nfs/dbraw/zinc/21/72/68/291217268.db2.gz DEDNCSPPOBJZFQ-LJDSDSDDSA-N 0 0 417.575 2.862 10 0 biogenic HFAERN COC(=O)/C(=C/c1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC ZINC000013434357 291221135 /nfs/dbraw/zinc/22/11/35/291221135.db2.gz MHPJAZYITXHVOI-UBYXTUIOSA-N 0 0 412.394 2.732 10 0 biogenic HFAERN CN(CC(=O)N[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)Cc1ccccn1 ZINC000011820718 132351205 /nfs/dbraw/zinc/35/12/05/132351205.db2.gz WEODYBPNMULZPP-QGZVFWFLSA-N 0 0 407.440 2.712 10 0 HFAERN O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1 ZINC000012443517 132360339 /nfs/dbraw/zinc/36/03/39/132360339.db2.gz POGUQGUAJIJGGX-UHFFFAOYSA-N 0 0 421.935 2.764 10 0 HFAERN CCCC1=C(C(=O)OCC)[C@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020581903 519893767 /nfs/dbraw/zinc/89/37/67/519893767.db2.gz AZPDSVJELVHTPA-JOCHJYFZSA-N 0 0 414.458 2.646 10 0 HFAERN CCOc1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OCC ZINC000073657913 521016947 /nfs/dbraw/zinc/01/69/47/521016947.db2.gz LFYKUYMDQLMWGU-UHFFFAOYSA-N 0 0 400.431 2.553 10 0 HFAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000032810242 525663183 /nfs/dbraw/zinc/66/31/83/525663183.db2.gz JKWSGKNPCUAIJU-UHFFFAOYSA-N 0 0 415.453 2.723 10 0 HFAERN COc1cccc(OC)c1C(=O)Nc1cc(-n2cnnn2)ccc1N1CCCCC1 ZINC000045961252 526218779 /nfs/dbraw/zinc/21/87/79/526218779.db2.gz HHPYMRKXWHSTCN-UHFFFAOYSA-N 0 0 408.462 2.922 10 0 HFAERN Cc1nc(NC(=O)Cc2ccccc2)sc1Cc1ccc(S(N)(=O)=O)cc1 ZINC000036639401 526979701 /nfs/dbraw/zinc/97/97/01/526979701.db2.gz VTVVOXRZDMFLGG-UHFFFAOYSA-N 0 0 401.513 2.871 10 0 HFAERN CCOC(=O)[C@H]1C(=NNc2ccccc2)C(=O)N(C2CCCCC2)[C@@H]1C(=O)OCC ZINC000005952930 557682402 /nfs/dbraw/zinc/68/24/02/557682402.db2.gz SMOAHKZRNLEGLU-LICFXCRXSA-N 0 0 415.490 2.740 10 0 HFAERN Cn1nc(-c2nc(-c3ccccc3F)no2)c2c1CCN(C(=O)c1cccnc1)C2 ZINC000064566172 558306431 /nfs/dbraw/zinc/30/64/31/558306431.db2.gz QEKKWKNNASJCDU-UHFFFAOYSA-N 0 0 404.405 2.870 10 0 HFAERN COc1ccc(C[C@H]2C(=O)OC[C@@H]2[C@@H](O)c2ccc(OC)c(OC)c2)cc1OC ZINC000014646825 558662700 /nfs/dbraw/zinc/66/27/00/558662700.db2.gz MWTKKKPTALSSLI-XFQAVAEZSA-N 0 0 402.443 2.786 10 0 biogenic HFAERN COc1cc(OC)c(OC)cc1/C=c1\sc2nc(-c3cccc(C)c3)nn2c1=O ZINC000048513226 558845537 /nfs/dbraw/zinc/84/55/37/558845537.db2.gz LQPLSPGRGMFJMY-ZDLGFXPLSA-N 0 0 409.467 2.700 10 0 HFAERN COCCn1c2ncccc2nc1[C@@H]1CCN(C(=O)Nc2ccc3c(c2)OCCO3)C1 ZINC000097087318 558991030 /nfs/dbraw/zinc/99/10/30/558991030.db2.gz TWHAUMPXXNRIMR-OAHLLOKOSA-N 0 0 423.473 2.870 10 0 HFAERN COCCN(C)c1cnn([C@H]2CCCN([C@@H](C)c3nc4ccccc4o3)C2)c(=O)c1 ZINC000583621926 560777404 /nfs/dbraw/zinc/77/74/04/560777404.db2.gz UNAMLHHRHGMNMF-IRXDYDNUSA-N 0 0 411.506 2.865 10 0 HFAERN Cc1ccc(Cn2c3nnc(CCC(=O)NC(C)C)n3c3ccccc3c2=O)cc1 ZINC000006803096 568459819 /nfs/dbraw/zinc/45/98/19/568459819.db2.gz FGHPBDOHEJECFZ-UHFFFAOYSA-N 0 0 403.486 2.858 10 0 HFAERN Cn1nc(C(=O)N2CCc3ccc(NC(=O)c4ccccc4Cl)cc3C2)ccc1=O ZINC000014948639 568463720 /nfs/dbraw/zinc/46/37/20/568463720.db2.gz BUDHUACVEIGQQR-UHFFFAOYSA-N 0 0 422.872 2.885 10 0 HFAERN CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCc2ccc(F)cc2)c1=O ZINC000015069812 568749344 /nfs/dbraw/zinc/74/93/44/568749344.db2.gz YFIYVXIPDFWSJP-UHFFFAOYSA-N 0 0 421.472 2.910 10 0 HFAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 ZINC000252484116 568752139 /nfs/dbraw/zinc/75/21/39/568752139.db2.gz FOZXGAQMHIDPAD-VQTJNVASSA-N 0 0 421.405 2.570 10 0 HFAERN CCCNC(=S)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2[C@@H](C)CC ZINC000036026995 569079852 /nfs/dbraw/zinc/07/98/52/569079852.db2.gz PBEUQSBRIHCPAM-HKUYNNGSSA-N 0 0 402.608 2.905 10 0 HFAERN CCCC(=O)OC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156732 569101633 /nfs/dbraw/zinc/10/16/33/569101633.db2.gz HKDQUCBBQXFOED-AWEZNQCLSA-N 0 0 419.547 2.532 10 0 HFAERN CC(C)CNC(=O)[C@H](NC(=O)c1ccccc1F)C1CCN(C(=O)CC(C)C)CC1 ZINC000036208358 569109874 /nfs/dbraw/zinc/10/98/74/569109874.db2.gz REBYTJCQUUGCPP-OAQYLSRUSA-N 0 0 419.541 2.981 10 0 HFAERN CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1 ZINC000006870622 569160400 /nfs/dbraw/zinc/16/04/00/569160400.db2.gz GFGZBPWFFBTYRC-SFTDATJTSA-N 0 0 411.477 2.818 10 0 HFAERN CCOc1cc(=O)c(C(=O)N2CCCC[C@H]2C)nn1-c1cc(OC)cc(OC)c1 ZINC000065198385 569193340 /nfs/dbraw/zinc/19/33/40/569193340.db2.gz ODAVMMHXEPFKLK-CQSZACIVSA-N 0 0 401.463 2.663 10 0 HFAERN CN1OC[C@@H](S(=O)(=O)N2CCCC2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000037553200 569306041 /nfs/dbraw/zinc/30/60/41/569306041.db2.gz BFGSYPSUCUBELB-NHCUHLMSSA-N 0 0 402.516 2.978 10 0 HFAERN C[C@@H](Cc1cccs1)C(=O)N1CCC[C@@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 ZINC000328604271 569417294 /nfs/dbraw/zinc/41/72/94/569417294.db2.gz JECYIJIIHKJQSN-JKSUJKDBSA-N 0 0 416.547 2.528 10 0 HFAERN COc1ccc(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)cc1Cl ZINC000328607895 569419215 /nfs/dbraw/zinc/41/92/15/569419215.db2.gz XEUVHWQKLQHYAL-KRWDZBQOSA-N 0 0 418.925 2.579 10 0 HFAERN O=C(NCc1ccc(Cl)cc1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 ZINC000009287519 571245200 /nfs/dbraw/zinc/24/52/00/571245200.db2.gz DEZAGSBZPBCSPI-UHFFFAOYSA-N 0 0 419.938 2.851 10 0 HFAERN COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1 ZINC000009597772 571272629 /nfs/dbraw/zinc/27/26/29/571272629.db2.gz NNGYUCYOKMOJAX-UHFFFAOYSA-N 0 0 418.334 2.999 10 0 HFAERN CCN(CC)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)COc2ccccc2)CC1 ZINC000036250186 571313816 /nfs/dbraw/zinc/31/38/16/571313816.db2.gz QYJURTIXCFXMHB-QFIPXVFZSA-N 0 0 401.551 2.637 10 0 HFAERN O=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1cccnc1 ZINC000077262540 291227891 /nfs/dbraw/zinc/22/78/91/291227891.db2.gz MFXXASGKVHIZES-IRFCIJBXSA-N 0 0 411.433 2.757 10 0 HFAERN O=C([O-])c1cn(-c2ccc(F)cc2F)c2c(F)c(N3CC[NH2+]CC3)c(F)cc2c1=O ZINC000027558228 132227565 /nfs/dbraw/zinc/22/75/65/132227565.db2.gz SOOLNUOIXZEEPO-UHFFFAOYSA-N 0 0 421.350 2.655 10 0 HFAERN Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCN(C(=O)NC(C)C)CC1)nnc2C ZINC000009642565 132342055 /nfs/dbraw/zinc/34/20/55/132342055.db2.gz MCWCXQQBJIDENI-UHFFFAOYSA-N 0 0 407.522 2.981 10 0 HFAERN CCCCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 ZINC000032642012 520689250 /nfs/dbraw/zinc/68/92/50/520689250.db2.gz SBQUEGDSTZHXRM-CQSZACIVSA-N 0 0 416.503 2.889 10 0 HFAERN CCn1c2ccccc2nc(N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)c1=O ZINC000022583408 536006340 /nfs/dbraw/zinc/00/63/40/536006340.db2.gz LKNPUMWYDMLILA-UHFFFAOYSA-N 0 0 420.513 2.958 10 0 HFAERN Cc1ccc(C[C@]2(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)CCC(=O)N2)cc1 ZINC000011980057 558306023 /nfs/dbraw/zinc/30/60/23/558306023.db2.gz NFXOVXGMIRFJDF-XMMPIXPASA-N 0 0 423.513 2.544 10 0 HFAERN CCOC(=O)[C@@H]1CCCN(C(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)C1 ZINC000012111824 558326067 /nfs/dbraw/zinc/32/60/67/558326067.db2.gz DYKBECBJSFGTSX-CYBMUJFWSA-N 0 0 405.476 2.735 10 0 HFAERN CCNC(=O)C[C@@H]1C(=O)N(Cc2cccs2)C(=O)N1CCc1ccc(OC)cc1 ZINC000020608900 558389262 /nfs/dbraw/zinc/38/92/62/558389262.db2.gz VQJLFBSFIVUTMH-GOSISDBHSA-N 0 0 415.515 2.658 10 0 HFAERN COc1cc(OC)nc(NC(=O)NC(=O)c2c(Cl)ccc(Cl)c2OC)n1 ZINC000016850305 558808605 /nfs/dbraw/zinc/80/86/05/558808605.db2.gz WBMXNOQXBCKLRW-UHFFFAOYSA-N 0 0 401.206 2.771 10 0 HFAERN COC(=O)c1nn(-c2ccccc2)c(N)c1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254347 559135487 /nfs/dbraw/zinc/13/54/87/559135487.db2.gz IETUAMSQZKDYSQ-AWEZNQCLSA-N 0 0 402.451 2.550 10 0 HFAERN COCc1nc2n(n1)C[C@H](NC(=O)[C@@H]1C[C@]13CCOc1ccc(C(C)C)cc13)CC2 ZINC000583623129 560776538 /nfs/dbraw/zinc/77/65/38/560776538.db2.gz STNPACGPMOYATP-QSAZIKIQSA-N 0 0 410.518 2.719 10 0 HFAERN Cc1ccccc1CN(C)C(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583621540 560777059 /nfs/dbraw/zinc/77/70/59/560777059.db2.gz ZHMVPKJQLJXWRQ-GOSISDBHSA-N 0 0 417.513 2.851 10 0 HFAERN CC(C)CCn1c2nnc(CCC(=O)NCc3cccnc3)n2c2ccccc2c1=O ZINC000006803179 568459813 /nfs/dbraw/zinc/45/98/13/568459813.db2.gz JNZXUAOEKUOGAO-UHFFFAOYSA-N 0 0 418.501 2.734 10 0 HFAERN CCCC[C@@H](CC)C(=O)N1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000096247479 568709850 /nfs/dbraw/zinc/70/98/50/568709850.db2.gz BUQGNOSLXYTQBS-APWZRJJASA-N 0 0 405.514 2.879 10 0 HFAERN COc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCc2ccco2)c2ccco2)cc1 ZINC000002938517 568726849 /nfs/dbraw/zinc/72/68/49/568726849.db2.gz BMHZLQZMYNWXKW-KRWDZBQOSA-N 0 0 404.444 2.607 10 0 HFAERN COc1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2ccccc2)c(C)c1 ZINC000097161267 568769011 /nfs/dbraw/zinc/76/90/11/568769011.db2.gz ARZWRDBUKWTCQT-FTRWYGJKSA-N 0 0 415.515 2.977 10 0 HFAERN CCCC(=O)OC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156730 569101614 /nfs/dbraw/zinc/10/16/14/569101614.db2.gz HKDQUCBBQXFOED-CQSZACIVSA-N 0 0 419.547 2.532 10 0 HFAERN CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1 ZINC000006870632 569160394 /nfs/dbraw/zinc/16/03/94/569160394.db2.gz GFGZBPWFFBTYRC-LEWJYISDSA-N 0 0 411.477 2.818 10 0 HFAERN CCOc1cc(=O)c(C(=O)N2CCCC[C@@H]2C)nn1-c1cc(OC)cc(OC)c1 ZINC000065198383 569193372 /nfs/dbraw/zinc/19/33/72/569193372.db2.gz ODAVMMHXEPFKLK-AWEZNQCLSA-N 0 0 401.463 2.663 10 0 HFAERN COc1cc(CNC(=O)[C@@H]2CC(=O)N(c3ccc4oc(C)nc4c3)C2)cc(OC)c1 ZINC000065195782 569194442 /nfs/dbraw/zinc/19/44/42/569194442.db2.gz JWFFVRHQYDVRDG-OAHLLOKOSA-N 0 0 409.442 2.823 10 0 HFAERN COc1ccc(CNC(=O)c2cn(-c3cc(N4CCC[C@@H](C)C4)ncn3)cn2)cc1 ZINC000065239935 569203590 /nfs/dbraw/zinc/20/35/90/569203590.db2.gz XFBKNNIADGRQGU-MRXNPFEDSA-N 0 0 406.490 2.837 10 0 HFAERN O=C(NCCC1=CCCCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000006739028 569260304 /nfs/dbraw/zinc/26/03/04/569260304.db2.gz USIUNAJGXOASNK-ROUUACIJSA-N 0 0 419.572 2.987 10 0 HFAERN O=C(NCCC1=CCCCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000006739027 569260310 /nfs/dbraw/zinc/26/03/10/569260310.db2.gz USIUNAJGXOASNK-MSOLQXFVSA-N 0 0 419.572 2.987 10 0 HFAERN C[C@@H]1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)COc1ccc(Cl)cc1 ZINC000037519989 569302791 /nfs/dbraw/zinc/30/27/91/569302791.db2.gz SUECSPYSOMXAIU-CYBMUJFWSA-N 0 0 402.834 2.711 10 0 HFAERN Cc1nn(C)c(=O)c(C(=O)N2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)c1C ZINC000328605690 569418132 /nfs/dbraw/zinc/41/81/32/569418132.db2.gz OWANKRLWFBMMQV-INIZCTEOSA-N 0 0 411.437 2.954 10 0 HFAERN COc1cccc([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)N2CCOCC2)c1 ZINC000036045909 571313809 /nfs/dbraw/zinc/31/38/09/571313809.db2.gz JGUWAAZYLQQMOG-FCHUYYIVSA-N 0 0 408.498 2.718 10 0 HFAERN COc1cccc([C@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)N2CCOCC2)c1 ZINC000036045908 571313884 /nfs/dbraw/zinc/31/38/84/571313884.db2.gz JGUWAAZYLQQMOG-FGZHOGPDSA-N 0 0 408.498 2.718 10 0 HFAERN C[C@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1ccc(F)c(Cl)c1 ZINC000046158808 571314339 /nfs/dbraw/zinc/31/43/39/571314339.db2.gz MPRYOMGLGZPDFF-CQSZACIVSA-N 0 0 417.868 2.607 10 0 HFAERN O=C(Nc1cc(-n2cnnn2)ccc1N1CCCC1)c1ccc(Br)o1 ZINC000045961201 527101285 /nfs/dbraw/zinc/10/12/85/527101285.db2.gz NVPREETWPQOHDI-UHFFFAOYSA-N 0 0 403.240 2.870 10 0 HFAERN Cc1ccc(C(=O)N2CCN(C[C@H]3CN(Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691734 557372198 /nfs/dbraw/zinc/37/21/98/557372198.db2.gz SKUKJIMTAJCRIQ-QHCPKHFHSA-N 0 0 411.521 2.793 10 0 HFAERN CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)C1 ZINC000012111825 558326327 /nfs/dbraw/zinc/32/63/27/558326327.db2.gz DYKBECBJSFGTSX-ZDUSSCGKSA-N 0 0 405.476 2.735 10 0 HFAERN O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)NCCCN1CCOCC1 ZINC000021915593 558971893 /nfs/dbraw/zinc/97/18/93/558971893.db2.gz KAQJRMXXPLPOHU-UHFFFAOYSA-N 0 0 422.485 2.621 10 0 HFAERN c1ccc(COCCOCCOCCOCCOCCO[C@H]2CCCCO2)cc1 ZINC000038968080 559032177 /nfs/dbraw/zinc/03/21/77/559032177.db2.gz WQRPIBUKQARHFH-QFIPXVFZSA-N 0 0 412.523 2.813 10 0 HFAERN CC(=O)Oc1cc(O)c2c(c1)O[C@H](c1c(OC(C)=O)cccc1OC(C)=O)CC2=O ZINC000087492987 559062017 /nfs/dbraw/zinc/06/20/17/559062017.db2.gz LHMXQFDGLIZAFN-IBGZPJMESA-N 0 0 414.366 2.875 10 0 HFAERN COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)cc(OC)c1O ZINC000096023772 559089721 /nfs/dbraw/zinc/08/97/21/559089721.db2.gz HBBWYJVDBFYNOP-AYSMAOOMSA-N 0 0 420.458 2.671 10 0 biogenic,in-vitro HFAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCC3)c21 ZINC000002459264 560770993 /nfs/dbraw/zinc/77/09/93/560770993.db2.gz SQGKTPGHOZTHIZ-UHFFFAOYSA-N 0 0 413.337 2.969 10 0 HFAERN COCCN(C)c1cnn([C@H]2CCCN(Cc3cnc(C(C)C)s3)C2)c(=O)c1 ZINC000583621838 560777161 /nfs/dbraw/zinc/77/71/61/560777161.db2.gz AUBHNQAJDREGNJ-INIZCTEOSA-N 0 0 405.568 2.743 10 0 HFAERN COCCN(C)c1cnn([C@@H]2CCCN([C@H](C)c3nc4ccccc4o3)C2)c(=O)c1 ZINC000583621925 560777397 /nfs/dbraw/zinc/77/73/97/560777397.db2.gz UNAMLHHRHGMNMF-IAGOWNOFSA-N 0 0 411.506 2.865 10 0 HFAERN CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCCc2c[nH]c3ccccc23)c1=O ZINC000012278675 568457514 /nfs/dbraw/zinc/45/75/14/568457514.db2.gz XWUZAAPPLOJWRX-UHFFFAOYSA-N 0 0 408.502 2.708 10 0 HFAERN O=C(CN1CCN(Cc2ccccc2Cl)S1(=O)=O)Nc1ccc(Cl)cc1 ZINC000021729529 568751843 /nfs/dbraw/zinc/75/18/43/568751843.db2.gz KJTRKQHMSFREMD-UHFFFAOYSA-N 0 0 414.314 2.995 10 0 HFAERN COc1ccccc1CNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1ccnc1 ZINC000003046277 568849054 /nfs/dbraw/zinc/84/90/54/568849054.db2.gz UHYSJROHDVRBQL-HXUWFJFHSA-N 0 0 404.470 2.729 10 0 HFAERN CC(C)CNC(=O)[C@@H](NC(=O)c1ccccc1F)C1CCN(C(=O)CC(C)C)CC1 ZINC000036208357 569109825 /nfs/dbraw/zinc/10/98/25/569109825.db2.gz REBYTJCQUUGCPP-NRFANRHFSA-N 0 0 419.541 2.981 10 0 HFAERN Cc1nc(C)c(Cc2ccccc2)c(N2CCN(C[C@H](O)COC(C)(C)C)CC2)n1 ZINC000036340431 569141693 /nfs/dbraw/zinc/14/16/93/569141693.db2.gz NGNSIUZCMSIZPE-NRFANRHFSA-N 0 0 412.578 2.982 10 0 HFAERN COc1ccc(CNC(=O)c2csc(-c3ccnc(N4CCOCC4)c3)n2)cc1 ZINC000065062563 569166277 /nfs/dbraw/zinc/16/62/77/569166277.db2.gz LEWBBBSKJVKTIU-UHFFFAOYSA-N 0 0 410.499 2.980 10 0 HFAERN Cc1ccc(S(=O)(=O)O[C@@H](CN=[N+]=[N-])[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1 ZINC000048546879 569358695 /nfs/dbraw/zinc/35/86/95/569358695.db2.gz RCWJZQQQLDPFCI-VQJWOFKYSA-N 0 0 424.439 2.935 10 0 HFAERN Cc1cc(C(=O)N2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)ccc1Cl ZINC000328605056 569417808 /nfs/dbraw/zinc/41/78/08/569417808.db2.gz MCQYYLGNMKYTRB-KRWDZBQOSA-N 0 0 416.909 2.519 10 0 HFAERN CC(C)N(C)c1cnn([C@H]2CCCN(C(=O)COc3cccc(Cl)c3)C2)c(=O)c1 ZINC000328606900 569418648 /nfs/dbraw/zinc/41/86/48/569418648.db2.gz TWXGZSWPODTMAK-KRWDZBQOSA-N 0 0 418.925 2.984 10 0 HFAERN Cc1cc2ccccc2n1CC(=O)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328608171 569419407 /nfs/dbraw/zinc/41/94/07/569419407.db2.gz YJUYOOAENIAQSZ-LJQANCHMSA-N 0 0 405.502 2.580 10 0 HFAERN Cc1cc(C)n2cc(CN3CCC[C@@H](n4ncc(N(C)C(C)C)cc4=O)C3)nc2n1 ZINC000328608290 569419496 /nfs/dbraw/zinc/41/94/96/569419496.db2.gz YNZSPDXUXQBBHO-LJQANCHMSA-N 0 0 409.538 2.585 10 0 HFAERN COc1cc(OC)cc(C(=O)Nc2nc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cs2)c1 ZINC000040356084 522859952 /nfs/dbraw/zinc/85/99/52/522859952.db2.gz LWMOKPJJEJJLRR-TXEJJXNPSA-N 0 0 405.476 2.662 10 0 HFAERN COC(=O)[C@]1(C)CCC(=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@@H]12 ZINC000252506103 524007950 /nfs/dbraw/zinc/00/79/50/524007950.db2.gz PRXFPPAVWQDTHT-GHIJRLNRSA-N 0 0 418.486 2.910 10 0 HFAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1ccc(Br)cn1 ZINC000032810241 525663296 /nfs/dbraw/zinc/66/32/96/525663296.db2.gz DXFRYYGXFTUDSH-UHFFFAOYSA-N 0 0 412.247 2.754 10 0 HFAERN CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000009695208 557848564 /nfs/dbraw/zinc/84/85/64/557848564.db2.gz XBWLSMKVSBZXTF-BXKDBHETSA-N 0 0 422.890 2.519 10 0 HFAERN CCNC(=O)C[C@H]1C(=O)N(Cc2cccs2)C(=O)N1CCc1ccc(OC)cc1 ZINC000020608899 558389210 /nfs/dbraw/zinc/38/92/10/558389210.db2.gz VQJLFBSFIVUTMH-SFHVURJKSA-N 0 0 415.515 2.658 10 0 HFAERN CCCCN(C)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 ZINC000014887906 558677868 /nfs/dbraw/zinc/67/78/68/558677868.db2.gz FWXIFZGQBOBUPZ-INIZCTEOSA-N 0 0 418.563 2.817 10 0 HFAERN CC(C)CN(C[C@H]1CN(C(=O)c2ccoc2)CCO1)C(=O)c1ccc2c(c1)OCO2 ZINC000037608056 559255361 /nfs/dbraw/zinc/25/53/61/559255361.db2.gz GZKXQSZLCHSTFT-GOSISDBHSA-N 0 0 414.458 2.648 10 0 HFAERN CNC(=O)c1ccc(C(=O)N2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)cn1 ZINC000583621923 560777326 /nfs/dbraw/zinc/77/73/26/560777326.db2.gz UJCTXEVLKRASHL-QGZVFWFLSA-N 0 0 409.421 2.998 10 0 HFAERN C[C@H](COC(=O)[C@@](F)(Cl)Br)OC(=O)[C@](F)(Cl)Br ZINC000252489460 569057941 /nfs/dbraw/zinc/05/79/41/569057941.db2.gz JRLSTYYZNODREF-QXGXAUQUSA-N 0 0 422.831 2.975 10 0 HFAERN CCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCCN(C(=O)COC)CC2)n1 ZINC000035908662 569065460 /nfs/dbraw/zinc/06/54/60/569065460.db2.gz JRWVRLFXQFASOZ-UHFFFAOYSA-N 0 0 422.533 2.762 10 0 HFAERN O=c1[nH]c(CN(C[C@@H](O)COCc2ccco2)C2CC2)nc2sc3c(c21)CCC3 ZINC000036159755 569102682 /nfs/dbraw/zinc/10/26/82/569102682.db2.gz UTYYWYAKUIQDMU-CQSZACIVSA-N 0 0 415.515 2.608 10 0 HFAERN COCC(=O)N1CCS[C@]12c1cc(OC)ccc1N(Cc1ccccc1C)C2=O ZINC000036166202 569103442 /nfs/dbraw/zinc/10/34/42/569103442.db2.gz ITKUWSDGVHVXLE-QFIPXVFZSA-N 0 0 412.511 2.925 10 0 HFAERN CN(c1nccn2c(=O)n(CC(=O)Nc3ccc(F)cc3F)nc12)C1CCCCC1 ZINC000065151649 569185764 /nfs/dbraw/zinc/18/57/64/569185764.db2.gz FLWSRUYIRAPCKB-UHFFFAOYSA-N 0 0 416.432 2.577 10 0 HFAERN CC(C)CS(=O)(=O)c1ncc(CN(C)Cc2cnccn2)n1Cc1ccccc1 ZINC000055118958 569389598 /nfs/dbraw/zinc/38/95/98/569389598.db2.gz XBTCDIJBQAXSQF-UHFFFAOYSA-N 0 0 413.547 2.783 10 0 HFAERN O=C(c1cc(-c2ccccc2)no1)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328602918 569416806 /nfs/dbraw/zinc/41/68/06/569416806.db2.gz DCULFEIYDLSPKP-QGZVFWFLSA-N 0 0 405.458 2.586 10 0 HFAERN Cn1cc(CN2CCOC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)c2ccccc21 ZINC000096296491 291227440 /nfs/dbraw/zinc/22/74/40/291227440.db2.gz VMUIKCFJBMVTLI-LJQANCHMSA-N 0 0 414.527 2.862 10 0 HFAERN O=C(Nc1ccccc1)[C@H]1O[C@H](CC[NH+]2CCN(Cc3ccccc3)CC2)CC[C@@H]1O ZINC000030878976 291229266 /nfs/dbraw/zinc/22/92/66/291229266.db2.gz OMVCXMOENHFNOU-HJOGWXRNSA-N 0 0 423.557 2.742 10 0 HFAERN COc1ccc(CNC(=O)c2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1 ZINC000033272214 132783249 /nfs/dbraw/zinc/78/32/49/132783249.db2.gz YNKNTTPTANYTIC-UHFFFAOYSA-N 0 0 404.470 2.919 10 0 HFAERN CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1cccc(Cl)c1 ZINC000020531887 520934896 /nfs/dbraw/zinc/93/48/96/520934896.db2.gz OANPYSISWHSXFW-UHFFFAOYSA-N 0 0 406.866 2.821 10 0 HFAERN CCCn1c2nnc(SCC(=O)NCc3ccco3)n2c2ccc(F)cc2c1=O ZINC000032974871 521641436 /nfs/dbraw/zinc/64/14/36/521641436.db2.gz ICXJKRJSZWHFRS-UHFFFAOYSA-N 0 0 415.450 2.595 10 0 HFAERN COc1cccc(CN2C[C@H](C(=O)N3CCN(Cc4ccc(C)cc4)CC3)CC2=O)c1 ZINC000034916737 557482579 /nfs/dbraw/zinc/48/25/79/557482579.db2.gz YEIYMEMJWHDUMH-JOCHJYFZSA-N 0 0 421.541 2.697 10 0 HFAERN Cn1c(=O)c(N2CCC(NC(=O)Nc3ccccc3Cl)CC2)nc2cccnc21 ZINC000064579228 558326139 /nfs/dbraw/zinc/32/61/39/558326139.db2.gz UPDKCUXQNUSVHX-UHFFFAOYSA-N 0 0 412.881 2.772 10 0 HFAERN O=C(CC1=CSC2=NCCN12)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 ZINC000012315980 558379434 /nfs/dbraw/zinc/37/94/34/558379434.db2.gz ONBTWCIWBKSUHA-OAHLLOKOSA-N 0 0 400.504 2.511 10 0 HFAERN COc1ccc(C(=S)NCCNC(=S)C2=CC[C@@H](OC)C(OC)=C2)cc1OC ZINC000013547323 558538049 /nfs/dbraw/zinc/53/80/49/558538049.db2.gz VRFHNIVZYPHWIG-MRXNPFEDSA-N 0 0 422.572 2.761 10 0 HFAERN O=C(Cn1cc(NC(=O)c2ccccc2)cn1)N[C@H](Cn1cccn1)c1ccccc1 ZINC000014989968 558693868 /nfs/dbraw/zinc/69/38/68/558693868.db2.gz OOWOOBMBVSQHBW-OAQYLSRUSA-N 0 0 414.469 2.890 10 0 HFAERN CN(C)c1cccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccc4)nn3C)C2)c1 ZINC000035405882 558790908 /nfs/dbraw/zinc/79/09/08/558790908.db2.gz LPLWFYADBOJSDV-UHFFFAOYSA-N 0 0 417.513 2.615 10 0 HFAERN CCn1c2ccccc2n(Cc2ccc(C(=O)NCCc3ccco3)cc2)c(=O)c1=O ZINC000033106787 558874477 /nfs/dbraw/zinc/87/44/77/558874477.db2.gz CAGHQFMEQVMSNM-UHFFFAOYSA-N 0 0 417.465 2.797 10 0 HFAERN CCCCn1c(CN(C)C[C@@H]2Cc3ccccc3CN2C)cnc1S(=O)(=O)CC ZINC000023375038 559173596 /nfs/dbraw/zinc/17/35/96/559173596.db2.gz CRTFSVLRUYJZSW-FQEVSTJZSA-N 0 0 418.607 2.965 10 0 HFAERN COC(=O)[C@]1(C)CCC(=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]12 ZINC000252506102 560041036 /nfs/dbraw/zinc/04/10/36/560041036.db2.gz PRXFPPAVWQDTHT-DEFAWVEDSA-N 0 0 418.486 2.910 10 0 HFAERN COc1ccccc1-n1c(=O)c2ccc(Cl)cc2n([C@H](C)C(=O)NC(C)C)c1=O ZINC000006766313 568459084 /nfs/dbraw/zinc/45/90/84/568459084.db2.gz ILEVIWIVLRMHHO-CYBMUJFWSA-N 0 0 415.877 2.900 10 0 HFAERN COCc1noc([C@H](C)N2CCC(OC)(c3nc(Cc4ccccc4)no3)CC2)n1 ZINC000572740906 568726492 /nfs/dbraw/zinc/72/64/92/568726492.db2.gz GNIZGZHBILWQCP-HNNXBMFYSA-N 0 0 413.478 2.889 10 0 HFAERN COc1ccccc1OC[C@@H]1CN(C(=O)c2cccc(Br)n2)CCO1 ZINC000022622839 568772187 /nfs/dbraw/zinc/77/21/87/568772187.db2.gz YULBOSJMPFSKOX-ZDUSSCGKSA-N 0 0 407.264 2.773 10 0 HFAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3n2)CN1Cc1ccc(F)cc1 ZINC000055575665 568779824 /nfs/dbraw/zinc/77/98/24/568779824.db2.gz IFAYWSQUXOOLCR-NQIIRXRSSA-N 0 0 407.445 2.920 10 0 HFAERN CCc1cccc(C)c1NC(=O)CN1CCN(Cc2ccccc2C)S1(=O)=O ZINC000015725674 568977903 /nfs/dbraw/zinc/97/79/03/568977903.db2.gz GSLJTOPGAOJRAZ-UHFFFAOYSA-N 0 0 401.532 2.867 10 0 HFAERN Cc1ccc(CNC(=O)CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000015725871 568978204 /nfs/dbraw/zinc/97/82/04/568978204.db2.gz YUUVMPCTBDYQNS-UHFFFAOYSA-N 0 0 421.950 2.717 10 0 HFAERN COc1ccccc1-n1c(=O)c2ccc(Cl)cc2n([C@@H](C)C(=O)NC(C)C)c1=O ZINC000006766314 569114678 /nfs/dbraw/zinc/11/46/78/569114678.db2.gz ILEVIWIVLRMHHO-ZDUSSCGKSA-N 0 0 415.877 2.900 10 0 HFAERN COc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1 ZINC000098023174 569137251 /nfs/dbraw/zinc/13/72/51/569137251.db2.gz WDRAUBZRQVODJG-UHFFFAOYSA-N 0 0 405.817 2.740 10 0 HFAERN CC(C)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1 ZINC000006870617 569160338 /nfs/dbraw/zinc/16/03/38/569160338.db2.gz GFGZBPWFFBTYRC-RTWAWAEBSA-N 0 0 411.477 2.818 10 0 HFAERN CCC(=O)N1CCc2cc(N3C[C@@H](C(=O)N[C@H](C)c4ccccn4)CC3=O)ccc21 ZINC000065307323 569220969 /nfs/dbraw/zinc/22/09/69/569220969.db2.gz NOFZTJLIYHRQNT-WBVHZDCISA-N 0 0 406.486 2.611 10 0 HFAERN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=O ZINC000038653506 569351821 /nfs/dbraw/zinc/35/18/21/569351821.db2.gz RVTIOCDDGYOMLF-SFTDATJTSA-N 0 0 424.497 2.823 10 0 HFAERN COC(=O)c1nn(-c2cc(C)ccc2C)c(I)c1C(=O)OC ZINC000048546031 569358682 /nfs/dbraw/zinc/35/86/82/569358682.db2.gz KBFBKRMIZXDSDY-UHFFFAOYSA-N 0 0 414.199 2.667 10 0 HFAERN O=C1NC(=S)N(C=Cc2nc3ccccc3[nH]c2=O)C1=Cc1cccc([N+](=O)[O-])c1 ZINC000048547840 569358818 /nfs/dbraw/zinc/35/88/18/569358818.db2.gz ARMXCRMAJFAQSH-JMAVEDQASA-N 0 0 419.422 2.560 10 0 HFAERN CC(C)Oc1cccc(CC(=O)N2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)c1 ZINC000328602940 569416762 /nfs/dbraw/zinc/41/67/62/569416762.db2.gz DGINYYCRGNKXTN-LJQANCHMSA-N 0 0 410.518 2.647 10 0 HFAERN Cc1nc(CC(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(C)s1 ZINC000328605250 569417975 /nfs/dbraw/zinc/41/79/75/569417975.db2.gz MWCQAZZFLOAGFO-MRXNPFEDSA-N 0 0 403.552 2.567 10 0 HFAERN CC(C)c1cccc(OCC(=O)N2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)c1 ZINC000328606253 569418396 /nfs/dbraw/zinc/41/83/96/569418396.db2.gz QVMIMNRKSWSABK-LJQANCHMSA-N 0 0 410.518 2.819 10 0 HFAERN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 ZINC000328606188 569418435 /nfs/dbraw/zinc/41/84/35/569418435.db2.gz QRVIAAQHZZHZLI-INIZCTEOSA-N 0 0 417.517 2.836 10 0 HFAERN CSCC[C@@H](NC(=O)CNC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 ZINC000009335913 571248918 /nfs/dbraw/zinc/24/89/18/571248918.db2.gz ZQICFCJNIJICLL-GOSISDBHSA-N 0 0 411.531 2.973 10 0 HFAERN O=C(NC1CCCC1)N1CCN(CCn2c(-c3ccncc3)nc3cccnc32)CC1 ZINC000033139789 571309093 /nfs/dbraw/zinc/30/90/93/571309093.db2.gz QWNCJDVFNNZQKA-UHFFFAOYSA-N 0 0 419.533 2.763 10 0 HFAERN CCCNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036213518 571313848 /nfs/dbraw/zinc/31/38/48/571313848.db2.gz XPXORPDCZLJQQL-INIZCTEOSA-N 0 0 408.568 2.593 10 0 HFAERN CCOC(=O)c1cnn(-c2cc(C)nc3cc(-c4ccc(OC)c(OC)c4)nn32)c1N ZINC000036631415 521577442 /nfs/dbraw/zinc/57/74/42/521577442.db2.gz BIRYMRZLKIEBHR-UHFFFAOYSA-N 0 0 422.445 2.667 10 0 HFAERN CCOc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)CCN3C(C)=O)C1 ZINC000065195195 558654478 /nfs/dbraw/zinc/65/44/78/558654478.db2.gz OGZSLPNEMWLGOC-KRWDZBQOSA-N 0 0 407.470 2.986 10 0 HFAERN COC1(c2nc(CC(F)(F)F)no2)CCN(Cc2nnc(C3CCC3)o2)CC1 ZINC000583615947 560776403 /nfs/dbraw/zinc/77/64/03/560776403.db2.gz UQNXGILGRKIWAJ-UHFFFAOYSA-N 0 0 401.389 2.963 10 0 HFAERN COc1cccc(NC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)c1 ZINC000583621496 560777044 /nfs/dbraw/zinc/77/70/44/560777044.db2.gz UFMISCVAKVOQEX-HNNXBMFYSA-N 0 0 405.458 2.531 10 0 HFAERN Cc1ccc(CCNC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)cc1 ZINC000583621807 560777167 /nfs/dbraw/zinc/77/71/67/560777167.db2.gz VGSPPEDIVQCKRZ-LJQANCHMSA-N 0 0 417.513 2.551 10 0 HFAERN CCc1nn(CC(=O)NCCc2cccs2)c(=O)c2cc3c(cccc3OC)n21 ZINC000006749839 568458387 /nfs/dbraw/zinc/45/83/87/568458387.db2.gz IBLQTKPAKZDKIA-UHFFFAOYSA-N 0 0 410.499 2.641 10 0 HFAERN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000215680347 568461468 /nfs/dbraw/zinc/46/14/68/568461468.db2.gz JLZRZHSWBPKHNI-SHVZZCJDSA-N 0 0 408.535 2.978 10 0 HFAERN C[C@H]1Sc2ccc(S(=O)(=O)N3CCn4c5ccccc5nc43)cc2NC1=O ZINC000015677272 568868703 /nfs/dbraw/zinc/86/87/03/568868703.db2.gz 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/nfs/dbraw/zinc/35/78/39/132357839.db2.gz JVFWFWFILUYXCW-MRXNPFEDSA-N 0 0 407.470 2.700 10 0 HFAERN CCN(CC)S(=O)(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(F)cc1 ZINC000032917410 520774869 /nfs/dbraw/zinc/77/48/69/520774869.db2.gz QMNWGGCDONVWHB-UHFFFAOYSA-N 0 0 407.511 2.531 10 0 HFAERN CO[C@@H]1[C@@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000044699107 523782297 /nfs/dbraw/zinc/78/22/97/523782297.db2.gz ABWUPDKLMGPJJS-LDENHOCBSA-N 0 0 413.470 2.562 10 0 in-vitro HFAERN CCc1ccc(-c2nc(=O)n(CC(=O)NC[C@@H]3CCCO3)c3sc(C)nc32)cc1 ZINC000032641625 523859010 /nfs/dbraw/zinc/85/90/10/523859010.db2.gz MXXZBYHYQRXWDY-INIZCTEOSA-N 0 0 412.515 2.686 10 0 HFAERN COC1(c2nc(Cc3ccccc3)no2)CCN([C@H](C)c2nnnn2C2CC2)CC1 ZINC000577632902 557453894 /nfs/dbraw/zinc/45/38/94/557453894.db2.gz IUJAIFZFIGOBHE-OAHLLOKOSA-N 0 0 409.494 2.681 10 0 HFAERN CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000009695207 557848561 /nfs/dbraw/zinc/84/85/61/557848561.db2.gz 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2.926 10 0 in-vitro HFAERN Cc1cccc(F)c1NC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583623170 560776591 /nfs/dbraw/zinc/77/65/91/560776591.db2.gz YCLIRFJZYUWOCO-OAHLLOKOSA-N 0 0 407.449 2.970 10 0 HFAERN COCCN(C)c1cnn([C@H]2CCCN([C@H](C)c3nc4ccccc4o3)C2)c(=O)c1 ZINC000583621927 560777344 /nfs/dbraw/zinc/77/73/44/560777344.db2.gz UNAMLHHRHGMNMF-SJORKVTESA-N 0 0 411.506 2.865 10 0 HFAERN Cc1ccc(Br)c2c1C(C)(C)CN2Cc1nc(CS(C)(=O)=O)no1 ZINC000225388623 568633536 /nfs/dbraw/zinc/63/35/36/568633536.db2.gz YYKVKSONKZHCBM-UHFFFAOYSA-N 0 0 414.325 2.983 10 0 HFAERN CCOC(=O)c1ccccc1NC(=O)Cn1ncn2c(cc3cc(C)ccc32)c1=O ZINC000021166212 568674842 /nfs/dbraw/zinc/67/48/42/568674842.db2.gz AUEHPRFKFRXAQO-UHFFFAOYSA-N 0 0 404.426 2.773 10 0 HFAERN O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)NCc1cnn(-c2ccccc2)n1 ZINC000014994892 568722177 /nfs/dbraw/zinc/72/21/77/568722177.db2.gz DMAJFSQLFIBLDE-OAQYLSRUSA-N 0 0 409.515 2.617 10 0 HFAERN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1c(C)cc(C)cc1C ZINC000021887707 568758753 /nfs/dbraw/zinc/75/87/53/568758753.db2.gz FOLLLOBYJYYLEX-UHFFFAOYSA-N 0 0 420.531 2.608 10 0 HFAERN C[C@H](COC(=O)[C@](F)(Cl)Br)OC(=O)[C@](F)(Cl)Br ZINC000252489461 569057895 /nfs/dbraw/zinc/05/78/95/569057895.db2.gz JRLSTYYZNODREF-YLGFNEOPSA-N 0 0 422.831 2.975 10 0 HFAERN COc1ccc2c(c1)N1CCN(c3cnccn3)C[C@@H]1[C@H](C(=O)NC1CCCCC1)C2 ZINC000035911192 569065988 /nfs/dbraw/zinc/06/59/88/569065988.db2.gz RJMRFWHMACSCKG-IFMALSPDSA-N 0 0 421.545 2.802 10 0 HFAERN O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCc2ccccc2C1 ZINC000006808352 569132586 /nfs/dbraw/zinc/13/25/86/569132586.db2.gz DCPRIBDTSKXXLG-UHFFFAOYSA-N 0 0 416.481 2.646 10 0 HFAERN CCC(=O)N1CCc2cc(N3C[C@H](C(=O)N[C@@H](C)c4ccccn4)CC3=O)ccc21 ZINC000065307320 569220892 /nfs/dbraw/zinc/22/08/92/569220892.db2.gz NOFZTJLIYHRQNT-DOTOQJQBSA-N 0 0 406.486 2.611 10 0 HFAERN Cc1nc2n(c(=O)c1CC[NH+]1CCC(C(=O)c3ccc([O-])cc3F)CC1)CCCC2 ZINC000077292692 569283640 /nfs/dbraw/zinc/28/36/40/569283640.db2.gz JACMHIXAGJSBEF-UHFFFAOYSA-N 0 0 413.493 2.870 10 0 in-vitro HFAERN COc1ccc(CC(=O)N2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)cc1F ZINC000328606280 569418425 /nfs/dbraw/zinc/41/84/25/569418425.db2.gz QXWMPAQVAHXLNP-KRWDZBQOSA-N 0 0 416.497 2.642 10 0 HFAERN O=c1n(CCN2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn21 ZINC000328607522 569419079 /nfs/dbraw/zinc/41/90/79/569419079.db2.gz WENIRADGZHZJLX-KRWDZBQOSA-N 0 0 408.437 2.912 10 0 HFAERN Cc1cc2ccccc2n1CC(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328608170 569419462 /nfs/dbraw/zinc/41/94/62/569419462.db2.gz YJUYOOAENIAQSZ-IBGZPJMESA-N 0 0 405.502 2.580 10 0 HFAERN CCCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)C(C)C ZINC000036062758 571313914 /nfs/dbraw/zinc/31/39/14/571313914.db2.gz HZCPEAQRAMWFLZ-UHFFFAOYSA-N 0 0 409.534 2.687 10 0 HFAERN O=C(NCc1ccncn1)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000012594323 132364884 /nfs/dbraw/zinc/36/48/84/132364884.db2.gz FMFCLDDBOYHIKS-SFHVURJKSA-N 0 0 414.513 2.955 10 0 HFAERN CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000009695209 557848475 /nfs/dbraw/zinc/84/84/75/557848475.db2.gz XBWLSMKVSBZXTF-CABZTGNLSA-N 0 0 422.890 2.519 10 0 HFAERN CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)C(C)C)CC1 ZINC000036211958 558798252 /nfs/dbraw/zinc/79/82/52/558798252.db2.gz RBCZXFAIPNOVJS-XLIONFOSSA-N 0 0 401.551 2.903 10 0 HFAERN O=C(C[C@H]1C(=O)NCCN1Cc1ccccn1)N1CCC(CCc2ccccc2)CC1 ZINC000055119707 558873271 /nfs/dbraw/zinc/87/32/71/558873271.db2.gz KZMWYGAOAZTHFX-QHCPKHFHSA-N 0 0 420.557 2.644 10 0 HFAERN O=C(C[C@@H]1C(=O)NCCN1Cc1ccccn1)N1CCC(CCc2ccccc2)CC1 ZINC000055119705 558873278 /nfs/dbraw/zinc/87/32/78/558873278.db2.gz KZMWYGAOAZTHFX-HSZRJFAPSA-N 0 0 420.557 2.644 10 0 HFAERN c1cc2ccc(N3Cc4nnc(C5CCOCC5)n4[C@H](Cc4c[nH]cn4)C3)nc2[nH]1 ZINC000072168453 558958467 /nfs/dbraw/zinc/95/84/67/558958467.db2.gz SPMMEDNAGOQWLR-QGZVFWFLSA-N 0 0 404.478 2.576 10 0 HFAERN COC(=O)c1nn(CC(F)(F)F)c(N)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000725254622 559140478 /nfs/dbraw/zinc/14/04/78/559140478.db2.gz HEHQYWGZSOTHLB-UHFFFAOYSA-N 0 0 406.405 2.929 10 0 HFAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCc2ccccc2)c(C)c1C ZINC000011817308 559260530 /nfs/dbraw/zinc/26/05/30/559260530.db2.gz PBUFOOKCUOXAJV-QFIPXVFZSA-N 0 0 423.557 2.752 10 0 HFAERN Cc1cc(O)cc(=O)n1CC(=O)N1CCCC[C@H]1c1nnc(-c2ccccc2F)o1 ZINC000583621412 560776949 /nfs/dbraw/zinc/77/69/49/560776949.db2.gz GBSNZHOJTLFCLL-KRWDZBQOSA-N 0 0 412.421 2.805 10 0 HFAERN CC(C)Cn1c2nnc(CCC(=O)NCCc3ccccc3)n2c2ccccc2c1=O ZINC000006803142 568459833 /nfs/dbraw/zinc/45/98/33/568459833.db2.gz PJGUNPRBQHKONZ-UHFFFAOYSA-N 0 0 417.513 2.992 10 0 HFAERN C[C@@H]1Cn2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)c3c(Cl)ccc(c32)O1 ZINC000020926250 568651334 /nfs/dbraw/zinc/65/13/34/568651334.db2.gz SSGMNQQCHOGYAT-CQSZACIVSA-N 0 0 424.888 2.793 10 0 HFAERN COc1ccccc1NC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 ZINC000096324623 568676144 /nfs/dbraw/zinc/67/61/44/568676144.db2.gz AWQKUPRWTPJGPN-UHFFFAOYSA-N 0 0 405.458 2.971 10 0 HFAERN COCCCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1 ZINC000021709728 568748357 /nfs/dbraw/zinc/74/83/57/568748357.db2.gz VUYWCYGBTAUZLX-QGZVFWFLSA-N 0 0 403.523 2.676 10 0 HFAERN CCc1noc(CC)c1CC(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 ZINC000506076280 568926545 /nfs/dbraw/zinc/92/65/45/568926545.db2.gz UHIGNXRGNHTXTE-LHSJRXKWSA-N 0 0 415.538 2.580 10 0 HFAERN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCCc3ccccc32)cc1C ZINC000035431240 569037109 /nfs/dbraw/zinc/03/71/09/569037109.db2.gz ZKIINAKVCVWBKY-FQEVSTJZSA-N 0 0 412.511 2.963 10 0 HFAERN CCN(CC)c1cc2c(cc1NC(=O)c1c(F)cccc1F)n(C)c(=O)c(=O)n2C ZINC000064526262 569065840 /nfs/dbraw/zinc/06/58/40/569065840.db2.gz NLNLJUYEROYWRI-UHFFFAOYSA-N 0 0 416.428 2.614 10 0 HFAERN CCN(CC)C(=O)[C@@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)C(C)C)CC1 ZINC000036210915 569112513 /nfs/dbraw/zinc/11/25/13/569112513.db2.gz FGUXXEMDAQRCNQ-FQEVSTJZSA-N 0 0 417.550 2.557 10 0 HFAERN Cc1csc(-c2ccc(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)nc2)n1 ZINC000065240691 569203821 /nfs/dbraw/zinc/20/38/21/569203821.db2.gz ZZQWVFVZKPSLNR-UHFFFAOYSA-N 0 0 421.526 2.592 10 0 HFAERN CCCC1=C(C(=O)OCC)[C@@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020581907 519894087 /nfs/dbraw/zinc/89/40/87/519894087.db2.gz AZPDSVJELVHTPA-QFIPXVFZSA-N 0 0 414.458 2.646 10 0 HFAERN CCOC(=O)C1CCN(c2nc3cccnc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000045795999 520588128 /nfs/dbraw/zinc/58/81/28/520588128.db2.gz SGLSEADCIPBODB-UHFFFAOYSA-N 0 0 406.486 2.928 10 0 HFAERN O=C(Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2)c1ccc2ccccc2c1 ZINC000032641597 527383657 /nfs/dbraw/zinc/38/36/57/527383657.db2.gz BCIFOFXHAUDSBR-UHFFFAOYSA-N 0 0 422.444 2.989 10 0 HFAERN Cn1c2[nH]c(S[C@@H](C(=O)c3ccccc3)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000003142479 557451180 /nfs/dbraw/zinc/45/11/80/557451180.db2.gz KFZFTAIAUDSQEK-QGZVFWFLSA-N 0 0 406.467 2.677 10 0 HFAERN COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccco1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733493 557588615 /nfs/dbraw/zinc/58/86/15/557588615.db2.gz FVNYDPBKBNEDPT-NHCUHLMSSA-N 0 0 421.453 2.919 10 0 HFAERN CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)[C@]12c1ccccc1-c1oc(N)nc12 ZINC000020609219 558389177 /nfs/dbraw/zinc/38/91/77/558389177.db2.gz CJPCBCCUEMNEKD-HSZRJFAPSA-N 0 0 401.422 2.970 10 0 HFAERN CCc1noc(-c2cccnc2N2CCCN(C(=O)Cc3ccccc3OC)CC2)n1 ZINC000065257979 558729245 /nfs/dbraw/zinc/72/92/45/558729245.db2.gz DEXDEQZFNHSCMW-UHFFFAOYSA-N 0 0 421.501 2.984 10 0 HFAERN O=C1CN(c2ccccc2)C(=O)[C@@H](c2ccncc2)N1Cc1ccc2c(c1)OCO2 ZINC000065273902 558808593 /nfs/dbraw/zinc/80/85/93/558808593.db2.gz CGDWVBIARWYMGO-JOCHJYFZSA-N 0 0 401.422 2.927 10 0 HFAERN COCCN(C[C@@H]1CN(C(=O)c2ccc(C)cc2)CCO1)C(=O)c1ccc(C)cc1 ZINC000037609161 559255490 /nfs/dbraw/zinc/25/54/90/559255490.db2.gz CXWKFZDSUNRMTF-JOCHJYFZSA-N 0 0 410.514 2.933 10 0 HFAERN COCCN(C)c1cnn([C@@H]2CCCN([C@@H](C)c3nc4ccccc4o3)C2)c(=O)c1 ZINC000583621924 560777315 /nfs/dbraw/zinc/77/73/15/560777315.db2.gz UNAMLHHRHGMNMF-DLBZAZTESA-N 0 0 411.506 2.865 10 0 HFAERN C[C@@H](NC(=O)c1ccc(CNc2c(=O)c(=O)c2N2CCCC2)cc1)c1ccccc1 ZINC000101321861 560791756 /nfs/dbraw/zinc/79/17/56/560791756.db2.gz ILMTWKXZAQBAMF-MRXNPFEDSA-N 0 0 403.482 2.986 10 0 HFAERN CC(C)(C)OC(=O)CN(C[C@@H]1CN(Cc2ccccc2)CCO1)C(=O)C(F)(F)F ZINC000238855673 568726705 /nfs/dbraw/zinc/72/67/05/568726705.db2.gz SMVKIZIGXACLLT-INIZCTEOSA-N 0 0 416.440 2.620 10 0 HFAERN CCCN1CCN(S(=O)(=O)c2c(C)[nH]c(-c3nnc(C4CCC4)o3)c2C)CC1 ZINC000096379524 568740924 /nfs/dbraw/zinc/74/09/24/568740924.db2.gz QVFOLTISFSQNHK-UHFFFAOYSA-N 0 0 407.540 2.665 10 0 HFAERN COC1(c2nc(Cc3ccccc3)no2)CCN(C(=O)c2n[nH]c3c2CCC3)CC1 ZINC000574656810 568921458 /nfs/dbraw/zinc/92/14/58/568921458.db2.gz PGYSHXIYESFENY-UHFFFAOYSA-N 0 0 407.474 2.650 10 0 HFAERN O=C(NCCN1CCc2ccccc2C1)c1ccc2c(c1)nc1n(c2=O)CCCC1 ZINC000015677534 568965827 /nfs/dbraw/zinc/96/58/27/568965827.db2.gz YUEVYQZNKBYXHQ-UHFFFAOYSA-N 0 0 402.498 2.521 10 0 HFAERN Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)C2)cc1 ZINC000015962872 569024845 /nfs/dbraw/zinc/02/48/45/569024845.db2.gz FKDKWMGZZYTZSU-QWFCFKBJSA-N 0 0 407.580 2.546 10 0 HFAERN CCCNC(=S)N1CCC2(CC1)N[C@H](Cc1ccccc1)C(=O)N2[C@H](C)CC ZINC000036026996 569079789 /nfs/dbraw/zinc/07/97/89/569079789.db2.gz PBEUQSBRIHCPAM-IEBWSBKVSA-N 0 0 402.608 2.905 10 0 HFAERN O[C@H](COc1ccccc1)CN(CCN1CCOCC1)Cc1ccc(F)cc1F ZINC000036104000 569092348 /nfs/dbraw/zinc/09/23/48/569092348.db2.gz AWWXOTMJKUFAEB-FQEVSTJZSA-N 0 0 406.473 2.539 10 0 HFAERN Cc1ccc(C(=O)NC2CCC(C)CC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000006739206 569105873 /nfs/dbraw/zinc/10/58/73/569105873.db2.gz IDJZWVBRVFXYKO-VHQFURPBSA-N 0 0 421.588 2.984 10 0 HFAERN O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21)NCc1ccc(F)cc1 ZINC000006775859 569118952 /nfs/dbraw/zinc/11/89/52/569118952.db2.gz UHRVPWWVNXEQCL-UHFFFAOYSA-N 0 0 417.440 2.667 10 0 HFAERN COC(=O)CSc1nc2c(cc(OC)c(OC)c2OC)c(=O)n1-c1ccccc1 ZINC000006837763 569149571 /nfs/dbraw/zinc/14/95/71/569149571.db2.gz NQOWSNJDOFXXDQ-UHFFFAOYSA-N 0 0 416.455 2.677 10 0 HFAERN O=C(NCc1csc(C2CCN(S(=O)(=O)c3cccs3)CC2)n1)C1CC1 ZINC000065173200 569190076 /nfs/dbraw/zinc/19/00/76/569190076.db2.gz COSPBLKNGCHKAC-UHFFFAOYSA-N 0 0 411.574 2.799 10 0 HFAERN O=c1n(CCN2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn21 ZINC000328607523 569419138 /nfs/dbraw/zinc/41/91/38/569419138.db2.gz WENIRADGZHZJLX-QGZVFWFLSA-N 0 0 408.437 2.912 10 0 HFAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccccc3)c21 ZINC000020105612 571314609 /nfs/dbraw/zinc/31/46/09/571314609.db2.gz OBQAISHKOSVSAQ-UHFFFAOYSA-N 0 0 423.332 2.879 10 0 HFAERN CC1=C(C(=O)OC(C)C)[C@@]2(c3cc(Br)ccc3-c3oc(N)nc32)C(=O)N1 ZINC000020568974 520816266 /nfs/dbraw/zinc/81/62/66/520816266.db2.gz YCPBZNXDFOXBSN-GOSISDBHSA-N 0 0 418.247 2.641 10 0 HFAERN Cc1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4cccc(F)c4)n3)CC2)cc1 ZINC000034904972 557473043 /nfs/dbraw/zinc/47/30/43/557473043.db2.gz XMPCRFWLPUOJRK-UHFFFAOYSA-N 0 0 416.478 2.691 10 0 HFAERN O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cn2ccccc2=O)o1 ZINC000024207528 558592082 /nfs/dbraw/zinc/59/20/82/558592082.db2.gz OKXVIQCYCXKTOX-UHFFFAOYSA-N 0 0 420.421 2.723 10 0 HFAERN CCn1cc(C(=O)Nc2cc(F)cc(F)c2)c(S(=O)(=O)N2CCC(C)CC2)n1 ZINC000065152512 558651581 /nfs/dbraw/zinc/65/15/81/558651581.db2.gz OQTIAZGVYAVJKY-UHFFFAOYSA-N 0 0 412.462 2.854 10 0 HFAERN CCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)ncn1 ZINC000065244936 558674952 /nfs/dbraw/zinc/67/49/52/558674952.db2.gz LETKYALFTBMHCC-LJQANCHMSA-N 0 0 423.565 2.649 10 0 HFAERN CCCCN(C)C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 ZINC000014887903 558677829 /nfs/dbraw/zinc/67/78/29/558677829.db2.gz FWXIFZGQBOBUPZ-MRXNPFEDSA-N 0 0 418.563 2.817 10 0 HFAERN CNc1nccc(N2CCC(CC(=O)N(C)CCCc3c(C)nn(C)c3C)CC2)n1 ZINC000065282114 558813693 /nfs/dbraw/zinc/81/36/93/558813693.db2.gz WWQOOSCXFCSSLX-UHFFFAOYSA-N 0 0 413.570 2.566 10 0 HFAERN Cc1cc(C)c(CN2CCN(CC(=O)Nc3ccccc3C)S2(=O)=O)c(C)c1 ZINC000033045418 558882466 /nfs/dbraw/zinc/88/24/66/558882466.db2.gz AIUGBMPPWCZGGN-UHFFFAOYSA-N 0 0 401.532 2.921 10 0 HFAERN CC(C)(C)NC(=O)NC1CCN(c2ccccc2C(=O)NC[C@H]2CCCO2)CC1 ZINC000037524907 559249483 /nfs/dbraw/zinc/24/94/83/559249483.db2.gz DDWWRHPBYUVMDK-QGZVFWFLSA-N 0 0 402.539 2.662 10 0 HFAERN CN1OC[C@H](S(=O)(=O)N2CCCC2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000248008672 559259158 /nfs/dbraw/zinc/25/91/58/559259158.db2.gz BFGSYPSUCUBELB-LEWJYISDSA-N 0 0 402.516 2.978 10 0 HFAERN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(C)on3)C2=O)cc1OC ZINC000001747011 559265238 /nfs/dbraw/zinc/26/52/38/559265238.db2.gz KOXRQJMTRHXIGH-ZSOIEALJSA-N 0 0 419.484 2.840 10 0 HFAERN Cc1ccccc1CN(C)C(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583621541 560777080 /nfs/dbraw/zinc/77/70/80/560777080.db2.gz ZHMVPKJQLJXWRQ-SFHVURJKSA-N 0 0 417.513 2.851 10 0 HFAERN CC(C)c1ccc(C(=O)NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)s1 ZINC000583622178 560777468 /nfs/dbraw/zinc/77/74/68/560777468.db2.gz VMYBVXUDBCNNFQ-HNNXBMFYSA-N 0 0 416.547 2.533 10 0 HFAERN COCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2cccs2)cc1 ZINC000021712312 568748542 /nfs/dbraw/zinc/74/85/42/568748542.db2.gz ICRBUIZDPNGPFG-KRWDZBQOSA-N 0 0 415.515 2.758 10 0 HFAERN O=C([O-])[C@@H]1COC2(CC[NH2+]CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380534 569040003 /nfs/dbraw/zinc/04/00/03/569040003.db2.gz MTSBQOCCMPFIIZ-FQEVSTJZSA-N 0 0 408.454 2.801 10 0 HFAERN COc1ccc2c(c1)N1CCN(c3cnccn3)C[C@@H]1[C@@H](C(=O)NC1CCCCC1)C2 ZINC000169679346 569126841 /nfs/dbraw/zinc/12/68/41/569126841.db2.gz RJMRFWHMACSCKG-RBBKRZOGSA-N 0 0 421.545 2.802 10 0 HFAERN CCCNC(=O)[C@@H](NC(=O)CC(C)C)C1CCN(C(=O)c2ccccc2F)CC1 ZINC000036347017 569143832 /nfs/dbraw/zinc/14/38/32/569143832.db2.gz BPKIEGYJKVCENA-FQEVSTJZSA-N 0 0 405.514 2.735 10 0 HFAERN O=C(CCS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CC2)NC1CCCCCCC1 ZINC000007007258 569199970 /nfs/dbraw/zinc/19/99/70/569199970.db2.gz RWZJNZNUJTVGLU-UHFFFAOYSA-N 0 0 418.559 2.915 10 0 HFAERN O=C(NCCC1=CCCCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000006739029 569260246 /nfs/dbraw/zinc/26/02/46/569260246.db2.gz USIUNAJGXOASNK-QZTJIDSGSA-N 0 0 419.572 2.987 10 0 HFAERN Cc1cc(C(=O)N2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)ccc1Cl ZINC000328605057 569417877 /nfs/dbraw/zinc/41/78/77/569417877.db2.gz MCQYYLGNMKYTRB-QGZVFWFLSA-N 0 0 416.909 2.519 10 0 HFAERN Cc1cnc2c(cccc2S(=O)(=O)N2CCC[C@H](c3nn(C)cc3C(N)=O)C2)c1 ZINC000328605970 569418299 /nfs/dbraw/zinc/41/82/99/569418299.db2.gz PYIMFWPLNSRABG-HNNXBMFYSA-N 0 0 413.503 2.728 10 0 HFAERN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(c2nn3cc(C(C)(C)C)nc3s2)C1 ZINC000328606182 569418406 /nfs/dbraw/zinc/41/84/06/569418406.db2.gz QRNYJCYZDLKJRR-LBPRGKRZSA-N 0 0 401.540 2.897 10 0 HFAERN CSCC[C@H](NC(=O)CNC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 ZINC000009335912 571249019 /nfs/dbraw/zinc/24/90/19/571249019.db2.gz ZQICFCJNIJICLL-SFHVURJKSA-N 0 0 411.531 2.973 10 0 HFAERN COc1ccc(C)cc1NC(=O)N1CCN(CCn2c(C)nc3cccnc32)CC1 ZINC000033282071 571309322 /nfs/dbraw/zinc/30/93/22/571309322.db2.gz YXXYQIIIXUCUHE-UHFFFAOYSA-N 0 0 408.506 2.906 10 0 HFAERN CCCNC(=O)[C@H]1CN(C(=O)c2ccco2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044187 571313936 /nfs/dbraw/zinc/31/39/36/571313936.db2.gz UQQNIJLEJLQPJS-CVEARBPZSA-N 0 0 416.474 2.687 10 0 HFAERN COCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccc(-c3ccccc3)cc2)nn1 ZINC000005438163 291222343 /nfs/dbraw/zinc/22/23/43/291222343.db2.gz GJGPKZPSJZKOPS-MYDTUXCISA-N 0 0 406.486 2.589 10 0 HFAERN Cc1cc(C(=O)N2CC[C@H]3CC(=O)N(Cc4ccc5c(c4)OCO5)CC[C@H]3C2)no1 ZINC000015673168 291226801 /nfs/dbraw/zinc/22/68/01/291226801.db2.gz MNPNAWPGHGCXCS-IRXDYDNUSA-N 0 0 411.458 2.613 10 0 biogenic HFAERN CC(C)Cn1c2nnc(SCC(=O)NCc3ccco3)n2c2ccccc2c1=O ZINC000032974841 519490497 /nfs/dbraw/zinc/49/04/97/519490497.db2.gz UGYBNFAMURJVMJ-UHFFFAOYSA-N 0 0 411.487 2.702 10 0 HFAERN COC(=O)c1ccc2oc(=O)n(C3CCN(C(=O)c4ccc(Cl)nc4)CC3)c2c1 ZINC000022652051 557637601 /nfs/dbraw/zinc/63/76/01/557637601.db2.gz WPRDLHCEUHWNRV-UHFFFAOYSA-N 0 0 415.833 2.907 10 0 HFAERN COCc1c(C(=O)NCc2cccnc2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012244069 558360947 /nfs/dbraw/zinc/36/09/47/558360947.db2.gz OLQUGFMAESNKRG-UHFFFAOYSA-N 0 0 418.432 2.940 10 0 HFAERN Cc1cccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(N3CCN(C)CC3)o2)c1 ZINC000065209226 558655204 /nfs/dbraw/zinc/65/52/04/558655204.db2.gz SUFNJERVNNITIC-HXUWFJFHSA-N 0 0 405.502 2.844 10 0 HFAERN CC[C@H](O)CNC(=O)c1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C ZINC000014955201 558682105 /nfs/dbraw/zinc/68/21/05/558682105.db2.gz IVMOTHBYWXXZDR-ZDUSSCGKSA-N 0 0 414.487 2.841 10 0 HFAERN O=C(CN1C(=O)N[C@H](c2cc(Br)ccc2F)C1=O)N1CCCCCC1 ZINC000072307066 558766629 /nfs/dbraw/zinc/76/66/29/558766629.db2.gz XRHAGPHBVSSBCQ-OAHLLOKOSA-N 0 0 412.259 2.584 10 0 HFAERN COC(=O)c1c(C)c(C(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)c(C)n1C ZINC000036006671 558796532 /nfs/dbraw/zinc/79/65/32/558796532.db2.gz WFIXPUSQAYQMPM-UHFFFAOYSA-N 0 0 424.494 2.850 10 0 HFAERN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]4C2=O)cc1 ZINC000097964594 559125370 /nfs/dbraw/zinc/12/53/70/559125370.db2.gz LMPNRSPIMFUXTJ-CIEVZJJWSA-N 0 0 406.457 2.733 10 0 HFAERN COC(=O)c1nn(C2CCOCC2)c(N)c1[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254444 559136759 /nfs/dbraw/zinc/13/67/59/559136759.db2.gz RLJPKQRUWDLHLP-ZDUSSCGKSA-N 0 0 408.499 2.718 10 0 HFAERN CCCCNC(=O)c1cn(C(C)C)cc(C(=O)NCCc2nc3ccccc3[nH]2)c1=O ZINC000011912001 559267075 /nfs/dbraw/zinc/26/70/75/559267075.db2.gz SQZPXNYDCQVSNB-UHFFFAOYSA-N 0 0 423.517 2.808 10 0 HFAERN CCOc1ccc([C@@H](NC(=O)Cc2c(N)nc(C)[nH]c2=O)C(C)C)cc1OCC ZINC000095436641 568609683 /nfs/dbraw/zinc/60/96/83/568609683.db2.gz NEHXSAKLRZQTSN-IBGZPJMESA-N 0 0 402.495 2.514 10 0 HFAERN CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4o3)CC2)cc1 ZINC000020682841 568640073 /nfs/dbraw/zinc/64/00/73/568640073.db2.gz UEBLDHUAGUCFCQ-UHFFFAOYSA-N 0 0 401.488 2.733 10 0 HFAERN C[C@H]1Cn2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)c3c(Cl)ccc(c32)O1 ZINC000020926253 568651273 /nfs/dbraw/zinc/65/12/73/568651273.db2.gz SSGMNQQCHOGYAT-AWEZNQCLSA-N 0 0 424.888 2.793 10 0 HFAERN CCOC(=O)CNC(=O)N1CCc2c(sc3nc(-c4ccc(Cl)cc4)nn23)C1 ZINC000096323788 568732761 /nfs/dbraw/zinc/73/27/61/568732761.db2.gz VLZMJOQODOYPEW-UHFFFAOYSA-N 0 0 419.894 2.742 10 0 HFAERN COCCCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1 ZINC000021709730 568748351 /nfs/dbraw/zinc/74/83/51/568748351.db2.gz VUYWCYGBTAUZLX-KRWDZBQOSA-N 0 0 403.523 2.676 10 0 HFAERN NC(=O)C1CCN(C(=O)c2cnn3c2nc(-c2ccccc2)cc3C(F)(F)F)CC1 ZINC000021922593 568761036 /nfs/dbraw/zinc/76/10/36/568761036.db2.gz ORRASLQBSNMWGB-UHFFFAOYSA-N 0 0 417.391 2.753 10 0 HFAERN COC1(c2nc(C3CCOCC3)no2)CCN(C(=O)Cc2ccc(C)c(O)c2)CC1 ZINC000225838796 568782879 /nfs/dbraw/zinc/78/28/79/568782879.db2.gz GYIZCWWHMOHDCN-UHFFFAOYSA-N 0 0 415.490 2.684 10 0 HFAERN O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1)N1CCCC1 ZINC000299787842 568875642 /nfs/dbraw/zinc/87/56/42/568875642.db2.gz XVSSBFXXJPFUKG-UHFFFAOYSA-N 0 0 418.497 2.717 10 0 HFAERN Cc1nc(C(=O)N2C[C@@H](C(N)=O)CC[C@H]2C(F)(F)F)nn1-c1ccccc1C(C)C ZINC000084280583 568945234 /nfs/dbraw/zinc/94/52/34/568945234.db2.gz JCISDPFDHDIYPI-BBRMVZONSA-N 0 0 423.439 2.968 10 0 HFAERN CCc1ccc(C2=C(C)C(=O)N(CC(=O)Nc3cccc(F)c3)S2(=O)=O)cc1 ZINC000035534713 569043452 /nfs/dbraw/zinc/04/34/52/569043452.db2.gz KAVVJUNYCWEQOG-UHFFFAOYSA-N 0 0 402.447 2.930 10 0 HFAERN CCCNC(=S)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2[C@H](C)CC ZINC000036026997 569079879 /nfs/dbraw/zinc/07/98/79/569079879.db2.gz PBEUQSBRIHCPAM-MJGOQNOKSA-N 0 0 402.608 2.905 10 0 HFAERN CCN(CC)c1cc(C)nc(SCc2ccc(C(=O)N3CCN(C)CC3)o2)n1 ZINC000006868845 569159571 /nfs/dbraw/zinc/15/95/71/569159571.db2.gz ISAVJPKKHYMORR-UHFFFAOYSA-N 0 0 403.552 2.904 10 0 HFAERN O=C1SCCSCCSC(=O)C(=O)SCCSCCSC1=O ZINC000032106471 569357816 /nfs/dbraw/zinc/35/78/16/569357816.db2.gz MVKWGJHKTIJXAN-UHFFFAOYSA-N 0 0 416.658 2.506 10 0 HFAERN COc1ccc(CN2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)cc1Cl ZINC000328607896 569419290 /nfs/dbraw/zinc/41/92/90/569419290.db2.gz XEUVHWQKLQHYAL-QGZVFWFLSA-N 0 0 418.925 2.579 10 0 HFAERN Cc1ccc(C)c(NC(=O)CN2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)c1 ZINC000009526905 571266031 /nfs/dbraw/zinc/26/60/31/571266031.db2.gz NIHGTWLPVSZSFF-UHFFFAOYSA-N 0 0 408.477 2.792 10 0 HFAERN CCS(=O)(=O)Nc1ccc(-c2noc([C@@H]3CC(=O)N(C4CCCC4)C3)n2)cc1 ZINC000033122783 571309080 /nfs/dbraw/zinc/30/90/80/571309080.db2.gz NWOKBZOGYICDPY-CQSZACIVSA-N 0 0 404.492 2.757 10 0 HFAERN COCCNC(=O)CCN(C(=O)c1csc(Nc2ccccc2OC)n1)C1CC1 ZINC000037435602 571313976 /nfs/dbraw/zinc/31/39/76/571313976.db2.gz OGVYLUMEMRFYBK-UHFFFAOYSA-N 0 0 418.519 2.653 10 0 HFAERN C[NH+]1CCN(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])CC1 ZINC000231639373 571316252 /nfs/dbraw/zinc/31/62/52/571316252.db2.gz XZWQYBZJYCGHHF-QFIPXVFZSA-N 0 0 423.513 2.616 10 0 HFAERN COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@@H]1[C@H](O4)C1(C)C ZINC000014691104 291224051 /nfs/dbraw/zinc/22/40/51/291224051.db2.gz HJDODWXISWRQIF-ANNUPHGVSA-N 0 0 410.422 2.812 10 0 HFAERN Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]2C1 ZINC000003840353 291227150 /nfs/dbraw/zinc/22/71/50/291227150.db2.gz KZKPTZYAKDAZHB-HOCLYGCPSA-N 0 0 413.503 2.700 10 0 HFAERN O=C(N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1cnc2ccccn2c1=O ZINC000014975386 132460704 /nfs/dbraw/zinc/46/07/04/132460704.db2.gz DNVODYNTYZVGMM-AWEZNQCLSA-N 0 0 417.391 2.507 10 0 HFAERN Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000003620254 557494698 /nfs/dbraw/zinc/49/46/98/557494698.db2.gz OLUOSBBHEOSUFD-UHFFFAOYSA-N 0 0 401.825 2.857 10 0 HFAERN CC[C@@H](C)NC(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)c1 ZINC000064999843 558563608 /nfs/dbraw/zinc/56/36/08/558563608.db2.gz ZWWLRAJNYHDCOP-CQSZACIVSA-N 0 0 408.545 2.964 10 0 HFAERN Cc1cc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)no1 ZINC000065077468 558603828 /nfs/dbraw/zinc/60/38/28/558603828.db2.gz ZWYIUXKEFRAPAI-LLVKDONJSA-N 0 0 409.489 2.608 10 0 HFAERN COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)c(OC)c1 ZINC000065195064 558654487 /nfs/dbraw/zinc/65/44/87/558654487.db2.gz CRFUSLWOZLBBKX-MRXNPFEDSA-N 0 0 423.469 2.604 10 0 HFAERN CC[C@@H](O)CNC(=O)c1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C ZINC000014955197 558682160 /nfs/dbraw/zinc/68/21/60/558682160.db2.gz IVMOTHBYWXXZDR-CYBMUJFWSA-N 0 0 414.487 2.841 10 0 HFAERN CCc1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1 ZINC000068561517 558863478 /nfs/dbraw/zinc/86/34/78/558863478.db2.gz OVJFKYJCVIIABT-VCHYOVAHSA-N 0 0 423.494 2.954 10 0 HFAERN C[N@@H+](CC(=O)[O-])C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCO1 ZINC000725240650 559067097 /nfs/dbraw/zinc/06/70/97/559067097.db2.gz UDIRFHMPLUXBIV-INIZCTEOSA-N 0 0 410.470 2.653 10 0 HFAERN COC(=O)[C@]1(C)CCC(=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@@H]12 ZINC000252506104 560040992 /nfs/dbraw/zinc/04/09/92/560040992.db2.gz PRXFPPAVWQDTHT-XTUPKSGUSA-N 0 0 418.486 2.910 10 0 HFAERN CC(C)c1ccc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)s1 ZINC000583622179 560777465 /nfs/dbraw/zinc/77/74/65/560777465.db2.gz VMYBVXUDBCNNFQ-OAHLLOKOSA-N 0 0 416.547 2.533 10 0 HFAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 ZINC000252484115 568752061 /nfs/dbraw/zinc/75/20/61/568752061.db2.gz FOZXGAQMHIDPAD-UXHICEINSA-N 0 0 421.405 2.570 10 0 HFAERN COc1ccc2c(c1)N1CCN(c3cnccn3)C[C@H]1[C@H](C(=O)NC1CCCCC1)C2 ZINC000230138314 568851202 /nfs/dbraw/zinc/85/12/02/568851202.db2.gz RJMRFWHMACSCKG-IRLDBZIGSA-N 0 0 421.545 2.802 10 0 HFAERN NC(=O)c1cc(NC(=O)CCOc2ccccc2-c2ccccc2)cc(C(N)=O)c1 ZINC000031481312 568926715 /nfs/dbraw/zinc/92/67/15/568926715.db2.gz JXUWSYMTPWGSKH-UHFFFAOYSA-N 0 0 403.438 2.959 10 0 HFAERN O=C(CN1CCN(Cc2ccccc2Cl)S1(=O)=O)Nc1ccccc1Cl ZINC000035428471 569036643 /nfs/dbraw/zinc/03/66/43/569036643.db2.gz GSPRLPWZSOXCCF-UHFFFAOYSA-N 0 0 414.314 2.995 10 0 HFAERN CCN(CC)S(=O)(=O)c1ccc2c(cc(C(=O)NCc3ccccn3)n2C)c1 ZINC000035560969 569044964 /nfs/dbraw/zinc/04/49/64/569044964.db2.gz TZYQXRJJAUMIGD-UHFFFAOYSA-N 0 0 400.504 2.534 10 0 HFAERN CCCC(=O)N(CCOC)CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2 ZINC000035767540 569058117 /nfs/dbraw/zinc/05/81/17/569058117.db2.gz MCAKSMGEGIFJLG-UHFFFAOYSA-N 0 0 416.474 2.812 10 0 HFAERN COc1c(CN2CCC(OC)(c3nc(Cc4ccccc4)no3)CC2)c(C)nn1C ZINC000576534547 569066051 /nfs/dbraw/zinc/06/60/51/569066051.db2.gz AVJMSHOPQWNFFP-UHFFFAOYSA-N 0 0 411.506 2.849 10 0 HFAERN CCNC(=O)NCCn1cnc2cc(C(=O)NCc3cc(F)cc(F)c3)ccc21 ZINC000064612554 569074474 /nfs/dbraw/zinc/07/44/74/569074474.db2.gz DCIXRFKIIWFSHH-UHFFFAOYSA-N 0 0 401.417 2.564 10 0 HFAERN CCOCCOc1nc(-c2cccs2)n(-c2ccc(NC[C@@H](O)COC)cc2)n1 ZINC000036145783 569098344 /nfs/dbraw/zinc/09/83/44/569098344.db2.gz JPBYEODTVYGPFG-QGZVFWFLSA-N 0 0 418.519 2.830 10 0 HFAERN CC(C)C(=O)N1CCC([C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](C)C(C)C)CC1 ZINC000036212721 569112484 /nfs/dbraw/zinc/11/24/84/569112484.db2.gz OAYURTQOURTKAI-FXAWDEMLSA-N 0 0 401.551 2.840 10 0 HFAERN COc1ccc(-c2noc(-c3cccn(CC(=O)N4CCCCC4)c3=O)n2)cc1OC ZINC000064998822 569363747 /nfs/dbraw/zinc/36/37/47/569363747.db2.gz ZYINXNKTPAITJS-UHFFFAOYSA-N 0 0 424.457 2.595 10 0 HFAERN Cc1ccc2ncc(C(=O)N3C[C@H]4CCC[C@@]4(c4nc(C(C)C)no4)C3)c(=O)n2c1 ZINC000328602501 569416477 /nfs/dbraw/zinc/41/64/77/569416477.db2.gz BUBOJWDXLJXWDO-IVZQSRNASA-N 0 0 407.474 2.703 10 0 HFAERN O=C(c1cc(-c2ccccc2)no1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328602917 569416807 /nfs/dbraw/zinc/41/68/07/569416807.db2.gz DCULFEIYDLSPKP-KRWDZBQOSA-N 0 0 405.458 2.586 10 0 HFAERN O=C(CCN1CCCC1=O)N1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1 ZINC000328604474 569417439 /nfs/dbraw/zinc/41/74/39/569417439.db2.gz KCNDWDCWORBJPQ-WZONZLPQSA-N 0 0 408.502 2.553 10 0 HFAERN CCc1nc(CC(=O)N2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)cs1 ZINC000328607939 569419306 /nfs/dbraw/zinc/41/93/06/569419306.db2.gz XPVJDELFNZKBLQ-INIZCTEOSA-N 0 0 403.552 2.513 10 0 HFAERN COC(=O)/C(=C/c1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)OC ZINC000013434355 291221147 /nfs/dbraw/zinc/22/11/47/291221147.db2.gz MHPJAZYITXHVOI-NHKNYXOTSA-N 0 0 412.394 2.732 10 0 biogenic HFAERN COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000020418706 523741694 /nfs/dbraw/zinc/74/16/94/523741694.db2.gz LSCQFYJBACCZCJ-SFHVURJKSA-N 0 0 407.348 2.748 10 0 HFAERN Cc1oc(-c2ccno2)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000032971370 526749543 /nfs/dbraw/zinc/74/95/43/526749543.db2.gz JRSWGJWWRWHECF-UHFFFAOYSA-N 0 0 414.443 2.842 10 0 HFAERN Cc1occc1-c1nnc(NC(=O)CNC(=O)c2cccc(Br)c2)o1 ZINC000032809826 526797494 /nfs/dbraw/zinc/79/74/94/526797494.db2.gz QIVOBOBKRVCLCW-UHFFFAOYSA-N 0 0 405.208 2.769 10 0 HFAERN Cc1cc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)no1 ZINC000065077470 558603847 /nfs/dbraw/zinc/60/38/47/558603847.db2.gz ZWYIUXKEFRAPAI-NSHDSACASA-N 0 0 409.489 2.608 10 0 HFAERN c1ccc(COCCOCCOCCOCCOCCO[C@@H]2CCCCO2)cc1 ZINC000038968079 559032174 /nfs/dbraw/zinc/03/21/74/559032174.db2.gz WQRPIBUKQARHFH-JOCHJYFZSA-N 0 0 412.523 2.813 10 0 HFAERN C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc32)n1 ZINC000100285124 559133713 /nfs/dbraw/zinc/13/37/13/559133713.db2.gz UIICABBYSASKTM-CQSZACIVSA-N 0 0 412.515 2.661 10 0 HFAERN O=C(c1ccc(Cl)nc1)N1CCN(c2nccc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000023333219 559171835 /nfs/dbraw/zinc/17/18/35/559171835.db2.gz BAPSINVKFKNXFO-UHFFFAOYSA-N 0 0 423.860 2.883 10 0 HFAERN COCCCN([C@H](C)c1ccccn1)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2 ZINC000020491794 560717502 /nfs/dbraw/zinc/71/75/02/560717502.db2.gz FYZLUYXYJJXQQT-OAHLLOKOSA-N 0 0 419.503 2.509 10 0 HFAERN Cc1cc(O)cc(=O)n1CC(=O)N1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1 ZINC000583621413 560776935 /nfs/dbraw/zinc/77/69/35/560776935.db2.gz GBSNZHOJTLFCLL-QGZVFWFLSA-N 0 0 412.421 2.805 10 0 HFAERN Cc1nc(C)c(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)s1 ZINC000583622154 560777497 /nfs/dbraw/zinc/77/74/97/560777497.db2.gz STNQPJRORYBZHN-CQSZACIVSA-N 0 0 410.503 2.596 10 0 HFAERN Cc1csc(SCC(=O)N2CCn3nc([C@H](O)c4ccccc4)cc3C2)n1 ZINC000220321506 568504711 /nfs/dbraw/zinc/50/47/11/568504711.db2.gz LVZBQUYZQIFOIX-GOSISDBHSA-N 0 0 400.529 2.864 10 0 HFAERN Cc1ccc2c(c1)N(CCCC(=O)N1CCN(Cc3ccccc3)CC1)C(=O)CO2 ZINC000020413204 568605739 /nfs/dbraw/zinc/60/57/39/568605739.db2.gz WYXMYLNZYCCERQ-UHFFFAOYSA-N 0 0 407.514 2.845 10 0 HFAERN COCc1noc([C@@H](C)N2CCC(OC)(c3nc(Cc4ccccc4)no3)CC2)n1 ZINC000572740907 568726458 /nfs/dbraw/zinc/72/64/58/568726458.db2.gz GNIZGZHBILWQCP-OAHLLOKOSA-N 0 0 413.478 2.889 10 0 HFAERN Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 ZINC000015678580 568866255 /nfs/dbraw/zinc/86/62/55/568866255.db2.gz LQHUZDFADOUTCQ-UHFFFAOYSA-N 0 0 419.890 2.749 10 0 HFAERN Cc1nc(C(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C(F)(F)F)nn1-c1ccccc1C(C)C ZINC000084280576 568945182 /nfs/dbraw/zinc/94/51/82/568945182.db2.gz JCISDPFDHDIYPI-XJKSGUPXSA-N 0 0 423.439 2.968 10 0 HFAERN COCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)Cc1ccccc1 ZINC000036158833 569102373 /nfs/dbraw/zinc/10/23/73/569102373.db2.gz BWGOFVINHSUZLF-INIZCTEOSA-N 0 0 413.543 2.525 10 0 HFAERN COc1ccc2c(c1)[C@@]1(CCN(C(=O)Nc3ccc(OC)cc3OC)C1)C(=O)N2C ZINC000065249485 569205935 /nfs/dbraw/zinc/20/59/35/569205935.db2.gz NAYFYORJTRUFRD-QFIPXVFZSA-N 0 0 411.458 2.864 10 0 HFAERN CCC(=O)N1CCc2cc(N3C[C@@H](C(=O)N[C@@H](C)c4ccccn4)CC3=O)ccc21 ZINC000065307321 569220918 /nfs/dbraw/zinc/22/09/18/569220918.db2.gz NOFZTJLIYHRQNT-RDJZCZTQSA-N 0 0 406.486 2.611 10 0 HFAERN CC1(C)c2cc(S(=O)(=O)N3CCC[C@H](c4n[nH]cc4C(N)=O)C3)ccc2NC1=O ZINC000328605041 569417855 /nfs/dbraw/zinc/41/78/55/569417855.db2.gz MBHQQBRRKYKSIR-NSHDSACASA-N 0 0 417.491 2.741 10 0 HFAERN COc1ccc(F)cc1CC(=O)N1CCC[C@H](n2ncc(N(C)C(C)C)cc2=O)C1 ZINC000328607149 569418935 /nfs/dbraw/zinc/41/89/35/569418935.db2.gz UVGWLSVQRFTVLS-SFHVURJKSA-N 0 0 416.497 2.642 10 0 HFAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)[C@H]3C[C@@H]3c3ccc4c(c3)OCCO4)C2)n1 ZINC000328607949 569419331 /nfs/dbraw/zinc/41/93/31/569419331.db2.gz XRFDNTOAXCHUHP-OAGGEKHMSA-N 0 0 410.474 2.584 10 0 HFAERN CC(C)N(C)c1cnn([C@H]2CCCN(C(=O)c3cc(C(C)(C)C)nn3C)C2)c(=O)c1 ZINC000328608360 569419476 /nfs/dbraw/zinc/41/94/76/569419476.db2.gz YSQVYKDYMZYMBH-INIZCTEOSA-N 0 0 414.554 2.596 10 0 HFAERN CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@@H](C)N2CCOCC2)CC1 ZINC000019841560 569431085 /nfs/dbraw/zinc/43/10/85/569431085.db2.gz HZYGJVYKSCEADY-QGZVFWFLSA-N 0 0 422.953 2.775 10 0 HFAERN COCCN1C(=O)C[C@@H](CNc2nc3cc(F)ccc3o2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328603115 571307410 /nfs/dbraw/zinc/30/74/10/571307410.db2.gz DWCWZNGXKIWZPH-VBKZILBWSA-N 0 0 415.469 3.392 10 0 HFAERN CCS(=O)(=O)Nc1ccc(-c2noc([C@H]3CC(=O)N(C4CCCC4)C3)n2)cc1 ZINC000033122781 571309097 /nfs/dbraw/zinc/30/90/97/571309097.db2.gz NWOKBZOGYICDPY-AWEZNQCLSA-N 0 0 404.492 2.757 10 0 HFAERN COc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)CCn3nc(C)cc3C)C2)c1 ZINC000035526750 571313718 /nfs/dbraw/zinc/31/37/18/571313718.db2.gz GQYQGCVEFMVRBT-QHCPKHFHSA-N 0 0 412.534 2.844 10 0 HFAERN COc1cccc([C@H]2CN(C(=O)c3ccccc3C)C[C@@H]2C(=O)N2CCOCC2)c1 ZINC000036045910 571313886 /nfs/dbraw/zinc/31/38/86/571313886.db2.gz JGUWAAZYLQQMOG-YADHBBJMSA-N 0 0 408.498 2.718 10 0 HFAERN CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cccc(OC)c3)CC2)C1=O ZINC000002934171 132260137 /nfs/dbraw/zinc/26/01/37/132260137.db2.gz YHZUVRHJAJJXFW-NRFANRHFSA-N 0 0 423.513 2.856 10 0 HFAERN CN(CC(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)Cc1ccccn1 ZINC000011820719 132351140 /nfs/dbraw/zinc/35/11/40/132351140.db2.gz WEODYBPNMULZPP-KRWDZBQOSA-N 0 0 407.440 2.712 10 0 HFAERN O=C(Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2)c1ccc2ccccc2c1 ZINC000032641860 527384173 /nfs/dbraw/zinc/38/41/73/527384173.db2.gz HXSCWQZQMCHPRI-UHFFFAOYSA-N 0 0 422.444 2.989 10 0 HFAERN O=C1CSc2nnc(COc3ccc4c(c3)OCO4)n2N1C/C=C/c1ccccc1 ZINC000034810060 557463790 /nfs/dbraw/zinc/46/37/90/557463790.db2.gz KHBNELMWNJIVFT-QPJJXVBHSA-N 0 0 422.466 2.870 10 0 HFAERN CN(C)c1nc(NCCNC(=O)Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1 ZINC000005719595 557670462 /nfs/dbraw/zinc/67/04/62/557670462.db2.gz UZVGIQCPIPJQAL-UHFFFAOYSA-N 0 0 413.313 2.544 10 0 HFAERN CCOC(=O)[C@@H]1C(=NNc2ccccc2)C(=O)N(C2CCCCC2)[C@@H]1C(=O)OCC ZINC000005952987 557682392 /nfs/dbraw/zinc/68/23/92/557682392.db2.gz SMOAHKZRNLEGLU-QULKZBQDSA-N 0 0 415.490 2.740 10 0 HFAERN Cc1ccc(C[C@@]2(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)CCC(=O)N2)cc1 ZINC000011980050 558306031 /nfs/dbraw/zinc/30/60/31/558306031.db2.gz NFXOVXGMIRFJDF-DEOSSOPVSA-N 0 0 423.513 2.544 10 0 HFAERN COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)cc1OC ZINC000065195063 558654969 /nfs/dbraw/zinc/65/49/69/558654969.db2.gz JELLSRUWPBKYEX-INIZCTEOSA-N 0 0 423.469 2.604 10 0 HFAERN CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)ncn1 ZINC000065244937 558674959 /nfs/dbraw/zinc/67/49/59/558674959.db2.gz LETKYALFTBMHCC-IBGZPJMESA-N 0 0 423.565 2.649 10 0 HFAERN CC(C)CNC(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 ZINC000014988677 558693587 /nfs/dbraw/zinc/69/35/87/558693587.db2.gz NTALTDOSJYOACR-UHFFFAOYSA-N 0 0 420.513 2.866 10 0 HFAERN COc1nccc(N2CCC(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)n1 ZINC000065281967 558811465 /nfs/dbraw/zinc/81/14/65/558811465.db2.gz POPPVIZXVPTYGU-UHFFFAOYSA-N 0 0 413.497 2.580 10 0 HFAERN COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCC2)cc1 ZINC000004906098 559201770 /nfs/dbraw/zinc/20/17/70/559201770.db2.gz XGZIZXFYUXWVSW-UHFFFAOYSA-N 0 0 411.531 2.920 10 0 HFAERN CC(C)C[C@@H](C(=O)Nc1nccc(-c2cnn(C)c2)n1)N1C(=O)c2ccccc2C1=O ZINC000408516997 559212941 /nfs/dbraw/zinc/21/29/41/559212941.db2.gz JDLVZOCMGNKWBA-SFHVURJKSA-N 0 0 418.457 2.527 10 0 HFAERN COCc1nc2n(n1)C[C@@H](NC(=O)[C@@H]1C[C@]13CCOc1ccc(C(C)C)cc13)CC2 ZINC000583623120 560776526 /nfs/dbraw/zinc/77/65/26/560776526.db2.gz STNPACGPMOYATP-CEXJFXJFSA-N 0 0 410.518 2.719 10 0 HFAERN COCCN1C(=O)C[C@@H](CNC(=O)c2cc3occc3[nH]2)[C@@H]1c1cnn(C(C)C)c1 ZINC000583623114 560776560 /nfs/dbraw/zinc/77/65/60/560776560.db2.gz SQZKNJFIOYZANU-VBKZILBWSA-N 0 0 413.478 2.504 10 0 HFAERN CC(C)(C)OC(=O)c1ccccc1NC(=O)N1CCC[C@H](c2n[nH]cc2C(N)=O)C1 ZINC000583622213 560777488 /nfs/dbraw/zinc/77/74/88/560777488.db2.gz ZRGAASLHSHCARG-ZDUSSCGKSA-N 0 0 413.478 2.875 10 0 HFAERN CCOc1ccc([C@H](NC(=O)Cc2c(N)nc(C)[nH]c2=O)C(C)C)cc1OCC ZINC000095436640 568609671 /nfs/dbraw/zinc/60/96/71/568609671.db2.gz NEHXSAKLRZQTSN-LJQANCHMSA-N 0 0 402.495 2.514 10 0 HFAERN Cc1oc(-c2cccs2)nc1CNC(=O)C[C@@H]1C(=O)NCCN1CCC(C)C ZINC000012432558 568722465 /nfs/dbraw/zinc/72/24/65/568722465.db2.gz DMIJWRYIXVCEPK-MRXNPFEDSA-N 0 0 404.536 2.564 10 0 HFAERN CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(=O)(=O)[O-])c1 ZINC000077313256 568924216 /nfs/dbraw/zinc/92/42/16/568924216.db2.gz FWUVUSHDPGCUNJ-OAHLLOKOSA-N 0 0 409.504 2.940 10 0 in-vitro HFAERN O=C(Cc1ccccc1)N1CCN([C@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036253454 569119725 /nfs/dbraw/zinc/11/97/25/569119725.db2.gz BDVXFNZYOPOXDE-DEOSSOPVSA-N 0 0 420.557 2.644 10 0 HFAERN CCC(=O)N1CCc2cc(N3C[C@H](C(=O)N[C@H](C)c4ccccn4)CC3=O)ccc21 ZINC000065307322 569220962 /nfs/dbraw/zinc/22/09/62/569220962.db2.gz NOFZTJLIYHRQNT-NVXWUHKLSA-N 0 0 406.486 2.611 10 0 HFAERN Cc1ccc(S(=O)(=O)O[C@H](CN=[N+]=[N-])[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1 ZINC000048546881 569358697 /nfs/dbraw/zinc/35/86/97/569358697.db2.gz RCWJZQQQLDPFCI-XLWJZTARSA-N 0 0 424.439 2.935 10 0 HFAERN C[C@H](Cc1cccs1)C(=O)N1CCC[C@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 ZINC000328604268 569417369 /nfs/dbraw/zinc/41/73/69/569417369.db2.gz JECYIJIIHKJQSN-CVEARBPZSA-N 0 0 416.547 2.528 10 0 HFAERN CCOc1ccc2nc(N3CCC[C@@H](C(=O)NCCCn4cccn4)C3)nc(C)c2c1 ZINC000014974012 571121704 /nfs/dbraw/zinc/12/17/04/571121704.db2.gz ZLXNEWCINYFCHH-GOSISDBHSA-N 0 0 422.533 2.956 10 0 HFAERN C[NH+]1CCN(CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])CC1 ZINC000231639370 571316181 /nfs/dbraw/zinc/31/61/81/571316181.db2.gz XZWQYBZJYCGHHF-JOCHJYFZSA-N 0 0 423.513 2.616 10 0 HFAERN COc1ccc(C=CC(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000005695498 132307642 /nfs/dbraw/zinc/30/76/42/132307642.db2.gz ZGHUHJMSZAYUMP-XFXZXTDPSA-N 0 0 411.527 2.940 10 0 HFAERN CC1=C(C(=O)OC(C)(C)C)[C@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020569101 520815309 /nfs/dbraw/zinc/81/53/09/520815309.db2.gz DKMCDVONHGAOMG-JOCHJYFZSA-N 0 0 414.458 2.644 10 0 HFAERN COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000020408172 523741445 /nfs/dbraw/zinc/74/14/45/523741445.db2.gz NZSAFKUYFAMOJA-SFHVURJKSA-N 0 0 407.348 2.748 10 0 HFAERN O=C(NCc1nnc(-c2ccccc2)o1)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 ZINC000012025932 558310253 /nfs/dbraw/zinc/31/02/53/558310253.db2.gz AHQOIHSCIVCOJJ-SFHVURJKSA-N 0 0 422.460 2.973 10 0 HFAERN CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12 ZINC000020609218 558389168 /nfs/dbraw/zinc/38/91/68/558389168.db2.gz CJPCBCCUEMNEKD-QHCPKHFHSA-N 0 0 401.422 2.970 10 0 HFAERN CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]1C ZINC000022066231 558461177 /nfs/dbraw/zinc/46/11/77/558461177.db2.gz NDDYKENLGBOEPD-HSQYWUDLSA-N 0 0 420.509 2.735 10 0 in-vitro HFAERN O=C(CCn1cccn1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1 ZINC000014531452 558656250 /nfs/dbraw/zinc/65/62/50/558656250.db2.gz OFJWZFCMCXFZNS-QFIPXVFZSA-N 0 0 424.545 2.862 10 0 HFAERN COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CC(=O)N(c2ccccc2C)[C@@H](C)C1 ZINC000014878905 558675541 /nfs/dbraw/zinc/67/55/41/558675541.db2.gz SZFAIVXBJFWPFM-MAUKXSAKSA-N 0 0 407.470 2.693 10 0 HFAERN O=C(N[C@H]1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1cccc2cccnc21)c1ccccc1 ZINC000065266689 558763088 /nfs/dbraw/zinc/76/30/88/558763088.db2.gz GJGWJWJGQINCFZ-FHWLQOOXSA-N 0 0 407.495 2.816 10 0 HFAERN CCOc1ccc(-n2c(N)c3c(C)nnc-3nc2SCC(=O)N[C@@H](C)CC)cc1 ZINC000004686262 558895370 /nfs/dbraw/zinc/89/53/70/558895370.db2.gz ZVAAHTQCVMRTQP-LBPRGKRZSA-N 0 0 414.535 2.942 10 0 HFAERN Cc1nc(CC(=O)NC[C@H]2Cc3cccc(-c4ccc(C(N)=O)cc4)c3O2)cs1 ZINC000011995898 559270211 /nfs/dbraw/zinc/27/02/11/559270211.db2.gz XGZSJJCWMYZKDH-GOSISDBHSA-N 0 0 407.495 2.880 10 0 HFAERN COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 ZINC000011616610 560211422 /nfs/dbraw/zinc/21/14/22/560211422.db2.gz PTOJVMZPWPAXER-FAGGNABDSA-N 0 0 400.471 2.603 10 0 in-vitro HFAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)Cc2ccc(C)nc2)CC1 ZINC000583615957 560776422 /nfs/dbraw/zinc/77/64/22/560776422.db2.gz WPQTWFNQJXDBHS-QGZVFWFLSA-N 0 0 400.479 2.721 10 0 HFAERN COCCN1C(=O)C[C@@H](CNC(=O)c2ccc(C)cc2F)[C@@H]1c1cnn(C(C)C)c1 ZINC000583623157 560776595 /nfs/dbraw/zinc/77/65/95/560776595.db2.gz VEYXWGNMQGJXIG-HRAATJIYSA-N 0 0 416.497 2.878 10 0 HFAERN Cc1ccc(CNC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)c(C)c1 ZINC000583621815 560777168 /nfs/dbraw/zinc/77/71/68/560777168.db2.gz WGEPKIAMUVANHK-SFHVURJKSA-N 0 0 417.513 2.817 10 0 HFAERN Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC[C@@H]1c1nnc(CN(C)C)o1 ZINC000583621933 560777364 /nfs/dbraw/zinc/77/73/64/560777364.db2.gz VUFMMIVOSVOCAL-GOSISDBHSA-N 0 0 402.543 2.897 10 0 HFAERN CC(C)(C)OC(=O)c1ccccc1NC(=O)N1CCC[C@@H](c2n[nH]cc2C(N)=O)C1 ZINC000583622212 560777481 /nfs/dbraw/zinc/77/74/81/560777481.db2.gz ZRGAASLHSHCARG-CYBMUJFWSA-N 0 0 413.478 2.875 10 0 HFAERN C[C@H](CNC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2)c1ccccc1 ZINC000583622073 560777487 /nfs/dbraw/zinc/77/74/87/560777487.db2.gz JOOIOBCEKGGGPK-QZTJIDSGSA-N 0 0 417.513 2.804 10 0 HFAERN CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cc(C)cc(C)c3)ccc21 ZINC000004099370 568761665 /nfs/dbraw/zinc/76/16/65/568761665.db2.gz KRNIUELAXUPWNT-UHFFFAOYSA-N 0 0 415.515 2.520 10 0 HFAERN CCC(=O)N1c2ccc(S(=O)(=O)N(CCO)Cc3ccccc3)cc2C[C@@H]1C ZINC000004035333 568935323 /nfs/dbraw/zinc/93/53/23/568935323.db2.gz XAHSDKGILAMOGL-INIZCTEOSA-N 0 0 402.516 2.557 10 0 HFAERN CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3F)ccc21 ZINC000004971674 568959159 /nfs/dbraw/zinc/95/91/59/568959159.db2.gz ANKXYOQIJADEHG-UHFFFAOYSA-N 0 0 404.463 2.927 10 0 HFAERN Cc1ccc(C(=O)NC2CCC(C)CC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000006739204 569105859 /nfs/dbraw/zinc/10/58/59/569105859.db2.gz IDJZWVBRVFXYKO-FFVIGKAFSA-N 0 0 421.588 2.984 10 0 HFAERN COc1ccc(/C=C2/SC(=S)N(/C=C3/C(=O)C=C(C)OC3=O)C2=O)cc1OC ZINC000048547429 569358825 /nfs/dbraw/zinc/35/88/25/569358825.db2.gz RVZQMXKRPYHIQC-DMVONSDUSA-N 0 0 417.464 2.819 10 0 HFAERN CCS(=O)(=O)c1ncc(CN(C)Cc2ccnc3ccccc23)n1CCOC ZINC000055107657 569388797 /nfs/dbraw/zinc/38/87/97/569388797.db2.gz DSXWZKMTZJSROS-UHFFFAOYSA-N 0 0 402.520 2.503 10 0 HFAERN CCCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)NC(C)(C)C)CC1 ZINC000036213516 571313888 /nfs/dbraw/zinc/31/38/88/571313888.db2.gz XPXORPDCZLJQQL-MRXNPFEDSA-N 0 0 408.568 2.593 10 0 HFAERN O=C([C@H]1CCC(=O)N(Cc2cccc(F)c2)C1)N1CCN(c2ccc(O)cc2)CC1 ZINC000012435283 132359903 /nfs/dbraw/zinc/35/99/03/132359903.db2.gz RGFQDHRGQGMRPY-SFHVURJKSA-N 0 0 411.477 2.619 10 0 HFAERN O=C(CCC1CCCC1)N1CCN(c2ncccc2C(=O)NC[C@H]2CCCO2)CC1 ZINC000022324815 132474453 /nfs/dbraw/zinc/47/44/53/132474453.db2.gz SFSWILGYJWTFGD-LJQANCHMSA-N 0 0 414.550 2.609 10 0 HFAERN CCCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc2OC)CC1 ZINC000022338991 132474493 /nfs/dbraw/zinc/47/44/93/132474493.db2.gz RRBQAZZOKDBFMT-KRWDZBQOSA-N 0 0 423.579 2.565 10 0 HFAERN COc1nc(C)cnc1N(C(=O)OCC(C)C)S(=O)(=O)c1cccnc1Cl ZINC000040435383 524966451 /nfs/dbraw/zinc/96/64/51/524966451.db2.gz CDVMCGIOTMQKOU-UHFFFAOYSA-N 0 0 414.871 2.830 10 0 HFAERN Cc1nc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cs1 ZINC000045970069 526815499 /nfs/dbraw/zinc/81/54/99/526815499.db2.gz XVFZQDCQINVPBD-UHFFFAOYSA-N 0 0 421.588 2.828 10 0 HFAERN CCOc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)CCN3C(C)=O)C1 ZINC000065195194 558654495 /nfs/dbraw/zinc/65/44/95/558654495.db2.gz OGZSLPNEMWLGOC-QGZVFWFLSA-N 0 0 407.470 2.986 10 0 HFAERN COc1ccccc1OCCNC(=O)[C@@H]1CCc2nc(N3CCCCC3)ncc2C1 ZINC000065289448 558836561 /nfs/dbraw/zinc/83/65/61/558836561.db2.gz ACEDKZKJXFVOLI-QGZVFWFLSA-N 0 0 410.518 2.776 10 0 HFAERN CCOc1ccc(-n2c(N)c3c(C)nnc-3nc2SCC(=O)N[C@H](C)CC)cc1 ZINC000004686259 558895384 /nfs/dbraw/zinc/89/53/84/558895384.db2.gz ZVAAHTQCVMRTQP-GFCCVEGCSA-N 0 0 414.535 2.942 10 0 HFAERN COC(=O)c1nn(CC(F)(F)F)c(N)c1[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254336 559135460 /nfs/dbraw/zinc/13/54/60/559135460.db2.gz HLPJDVJRUFLSFS-JTQLQIEISA-N 0 0 406.405 2.929 10 0 HFAERN O=C(COc1ccccc1)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C1CC1 ZINC000004918314 559204511 /nfs/dbraw/zinc/20/45/11/559204511.db2.gz KOHGHHHYPWEJKO-NRFANRHFSA-N 0 0 412.486 2.857 10 0 HFAERN CCN(CC)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459312 560770985 /nfs/dbraw/zinc/77/09/85/560770985.db2.gz AJILJBUCXDJAPQ-UHFFFAOYSA-N 0 0 401.326 2.779 10 0 HFAERN O=C(Nc1ccc2c(c1)COC2)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583621450 560776924 /nfs/dbraw/zinc/77/69/24/560776924.db2.gz MGRXEVVPLIIJHI-OAHLLOKOSA-N 0 0 417.469 2.553 10 0 HFAERN CN(C)Cc1nnc([C@H]2CCCCN2C(=O)c2ccn(-c3ccc(F)cc3F)n2)o1 ZINC000583622060 560777474 /nfs/dbraw/zinc/77/74/74/560777474.db2.gz JAAULWAIPIVLIP-QGZVFWFLSA-N 0 0 416.432 2.963 10 0 HFAERN Cc1nc(C)c(NC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)s1 ZINC000583622153 560777492 /nfs/dbraw/zinc/77/74/92/560777492.db2.gz STNQPJRORYBZHN-AWEZNQCLSA-N 0 0 410.503 2.596 10 0 HFAERN C[C@H](NC(=O)c1ccc(CNc2c(=O)c(=O)c2N2CCCC2)cc1)c1ccccc1 ZINC000101321860 560791749 /nfs/dbraw/zinc/79/17/49/560791749.db2.gz ILMTWKXZAQBAMF-INIZCTEOSA-N 0 0 403.482 2.986 10 0 HFAERN COc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2cc(-c3cccnc3)n[nH]2)C1 ZINC000096324803 568676244 /nfs/dbraw/zinc/67/62/44/568676244.db2.gz HHILSHMLWWRFJQ-INIZCTEOSA-N 0 0 405.458 2.971 10 0 HFAERN COC(=O)c1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)NC2CC2)cc1 ZINC000014992322 568720254 /nfs/dbraw/zinc/72/02/54/568720254.db2.gz ALCRBNNZIAKINL-MOPGFXCFSA-N 0 0 411.527 2.882 10 0 HFAERN O=C(CC[C@@]1(Cc2cccs2)CCC(=O)N1)NCc1cnn(-c2ccccc2)n1 ZINC000014994889 568722324 /nfs/dbraw/zinc/72/23/24/568722324.db2.gz DMAJFSQLFIBLDE-NRFANRHFSA-N 0 0 409.515 2.617 10 0 HFAERN Cc1nn(C)cc1CNC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000000918301 568750272 /nfs/dbraw/zinc/75/02/72/568750272.db2.gz PAPNIGPNVDIWNZ-UHFFFAOYSA-N 0 0 404.352 2.980 10 0 HFAERN COc1ccc(NC(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)cc1Cl ZINC000006936008 569050662 /nfs/dbraw/zinc/05/06/62/569050662.db2.gz LZFYBQDLYGLCAC-UHFFFAOYSA-N 0 0 401.854 2.620 10 0 HFAERN Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)n[nH]1 ZINC000006498259 569061466 /nfs/dbraw/zinc/06/14/66/569061466.db2.gz MXOQHTMAVINRAR-UHFFFAOYSA-N 0 0 412.500 2.664 10 0 HFAERN CC(C)C(=O)N1CCC([C@H](NC(=O)c2ccccc2)C(=O)N[C@H](C)C(C)C)CC1 ZINC000036212722 569112443 /nfs/dbraw/zinc/11/24/43/569112443.db2.gz OAYURTQOURTKAI-XLIONFOSSA-N 0 0 401.551 2.840 10 0 HFAERN Cc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)C2)cc1 ZINC000006941731 569186753 /nfs/dbraw/zinc/18/67/53/569186753.db2.gz FKDKWMGZZYTZSU-NSHGMRRFSA-N 0 0 407.580 2.546 10 0 HFAERN O=C(NCCC1=CCCCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000006739030 569260271 /nfs/dbraw/zinc/26/02/71/569260271.db2.gz USIUNAJGXOASNK-ZWKOTPCHSA-N 0 0 419.572 2.987 10 0 HFAERN CN1OC[C@@H](S(=O)(=O)N2CCCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000037553201 569306013 /nfs/dbraw/zinc/30/60/13/569306013.db2.gz BFGSYPSUCUBELB-RTWAWAEBSA-N 0 0 402.516 2.978 10 0 HFAERN CCN1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NC2CC2)C(=O)C1 ZINC000253408216 569366255 /nfs/dbraw/zinc/36/62/55/569366255.db2.gz XEWWDVIBQCQPKW-VRUGXOBWSA-N 0 0 411.546 2.591 10 0 HFAERN COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)NCCC1=CCCCC1 ZINC000055072176 569385720 /nfs/dbraw/zinc/38/57/20/569385720.db2.gz PEPHTHDHRJEMAA-AKERNLMBSA-N 0 0 411.546 2.906 10 0 HFAERN CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C(N)=O)cc3)o2)c1 ZINC000013611316 581095588 /nfs/dbraw/zinc/09/55/88/581095588.db2.gz QYKZROZZKQVCOO-UHFFFAOYSA-N 0 0 401.444 2.986 10 0 HFAERN COc1cccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)c1 ZINC000004789772 132288679 /nfs/dbraw/zinc/28/86/79/132288679.db2.gz VUJVLYKNYJSMPT-UHFFFAOYSA-N 0 0 414.527 2.659 10 0 HFAERN COc1cccc(N2C(=O)CN(C(=O)c3ccc(N4CCCC4=O)cc3)C[C@@H]2C)c1 ZINC000012244905 132357790 /nfs/dbraw/zinc/35/77/90/132357790.db2.gz JVFWFWFILUYXCW-INIZCTEOSA-N 0 0 407.470 2.700 10 0 HFAERN CCOC(=O)[C@H]1Sc2nnc(C(F)(F)F)n2N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000043751644 521317408 /nfs/dbraw/zinc/31/74/08/521317408.db2.gz NVURINQQGWXUML-NEPJUHHUSA-N 0 0 418.397 2.636 10 0 HFAERN CO[C@@H]1[C@@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000044699109 523781420 /nfs/dbraw/zinc/78/14/20/523781420.db2.gz ABWUPDKLMGPJJS-YTAOHXRWSA-N 0 0 413.470 2.562 10 0 in-vitro HFAERN CCc1ccc(-c2nc(=O)n(CC(=O)NC[C@H]3CCCO3)c3sc(C)nc32)cc1 ZINC000032641628 523859944 /nfs/dbraw/zinc/85/99/44/523859944.db2.gz MXXZBYHYQRXWDY-MRXNPFEDSA-N 0 0 412.515 2.686 10 0 HFAERN COC1=C([C@@H](c2ccccc2OC)c2cc3c(cc2OC(C)=O)OCO3)C(=O)OC1 ZINC000003053270 557443471 /nfs/dbraw/zinc/44/34/71/557443471.db2.gz QOKKRYLVXJLEFP-FQEVSTJZSA-N 0 0 412.394 2.938 10 0 HFAERN COc1cccc(CN2C[C@@H](C(=O)N3CCN(Cc4ccc(C)cc4)CC3)CC2=O)c1 ZINC000034916738 557482655 /nfs/dbraw/zinc/48/26/55/557482655.db2.gz YEIYMEMJWHDUMH-QFIPXVFZSA-N 0 0 421.541 2.697 10 0 HFAERN COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccco1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733498 557588600 /nfs/dbraw/zinc/58/86/00/557588600.db2.gz FVNYDPBKBNEDPT-LEWJYISDSA-N 0 0 421.453 2.919 10 0 HFAERN Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)N(Cc2cccc(Cl)c2)C1 ZINC000015000726 558697699 /nfs/dbraw/zinc/69/76/99/558697699.db2.gz NJSCZSBWBYJTMO-MSOLQXFVSA-N 0 0 420.966 2.668 10 0 HFAERN Cc1cccc(CC(=O)N2CCN(c3nc4ccncc4n(CC(C)C)c3=O)CC2)c1 ZINC000065292834 558841713 /nfs/dbraw/zinc/84/17/13/558841713.db2.gz BSMZAJSBLUHTOT-UHFFFAOYSA-N 0 0 419.529 2.647 10 0 HFAERN Cc1ccc(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1C ZINC000033045530 558882730 /nfs/dbraw/zinc/88/27/30/558882730.db2.gz RBCQRDVVZUREKR-UHFFFAOYSA-N 0 0 407.923 2.958 10 0 HFAERN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]4C2=O)cc1 ZINC000096286736 559108690 /nfs/dbraw/zinc/10/86/90/559108690.db2.gz LMPNRSPIMFUXTJ-XARGGIHNSA-N 0 0 406.457 2.733 10 0 HFAERN COCCN(Cc1nc(C)c(Cc2ccc(Cl)cc2)c(=O)[nH]1)C(=O)NC(C)C ZINC000096317983 559109807 /nfs/dbraw/zinc/10/98/07/559109807.db2.gz NRYGDDSFRMIMAS-UHFFFAOYSA-N 0 0 406.914 2.889 10 0 HFAERN C[C@H](COC(=O)[C@@](F)(Cl)Br)OC(=O)[C@@](F)(Cl)Br ZINC000098210620 559127196 /nfs/dbraw/zinc/12/71/96/559127196.db2.gz JRLSTYYZNODREF-ORVGVNGYSA-N 0 0 422.831 2.975 10 0 HFAERN COC(=O)c1nn(-c2ccc(F)cc2)c(N)c1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254566 559137220 /nfs/dbraw/zinc/13/72/20/559137220.db2.gz YRCIXNMOGMSKDE-CQSZACIVSA-N 0 0 420.441 2.689 10 0 HFAERN O=C(COc1ccccc1)N(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C1CC1 ZINC000004918321 559204526 /nfs/dbraw/zinc/20/45/26/559204526.db2.gz KOHGHHHYPWEJKO-OAQYLSRUSA-N 0 0 412.486 2.857 10 0 HFAERN Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)C2)cc1 ZINC000018087774 560775121 /nfs/dbraw/zinc/77/51/21/560775121.db2.gz FKDKWMGZZYTZSU-WSTZPKSXSA-N 0 0 407.580 2.546 10 0 HFAERN CCCSCCCNC(=O)Cn1nc(CC)n2c(cc3c2cccc3OC)c1=O ZINC000006749838 568458351 /nfs/dbraw/zinc/45/83/51/568458351.db2.gz DCDIYMIXYMMXHI-UHFFFAOYSA-N 0 0 416.547 2.870 10 0 HFAERN CSc1ccc(CCNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)cc1 ZINC000020862963 568646191 /nfs/dbraw/zinc/64/61/91/568646191.db2.gz VWBIKQJIYSYNET-UHFFFAOYSA-N 0 0 410.474 2.869 10 0 HFAERN O=C(C[C@H]1C(=O)NCCN1CCc1ccccc1)N1CC=C(c2ccc(F)cc2)CC1 ZINC000012385502 568672689 /nfs/dbraw/zinc/67/26/89/568672689.db2.gz QGSVNWRWXCPMNU-QHCPKHFHSA-N 0 0 421.516 2.875 10 0 HFAERN CC(=O)NCc1csc(C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 ZINC000096372660 568684220 /nfs/dbraw/zinc/68/42/20/568684220.db2.gz ONVDQUMPXTTYRL-UHFFFAOYSA-N 0 0 407.561 2.964 10 0 HFAERN CCC(=O)NCc1csc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 ZINC000096372846 568740387 /nfs/dbraw/zinc/74/03/87/568740387.db2.gz VJHKBKRBPGGMTA-CYBMUJFWSA-N 0 0 411.524 2.877 10 0 HFAERN C[C@@H]1Sc2ccc(S(=O)(=O)N3CCn4c5ccccc5nc43)cc2NC1=O ZINC000015677271 568868734 /nfs/dbraw/zinc/86/87/34/568868734.db2.gz OHLFPRMJRTUFRM-NSHDSACASA-N 0 0 400.485 2.678 10 0 HFAERN CCC(=O)N1c2ccc(S(=O)(=O)N(CCO)Cc3ccccc3)cc2C[C@H]1C ZINC000004035334 568935436 /nfs/dbraw/zinc/93/54/36/568935436.db2.gz XAHSDKGILAMOGL-MRXNPFEDSA-N 0 0 402.516 2.557 10 0 HFAERN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCCc3ccccc32)cc1C ZINC000035431242 569037100 /nfs/dbraw/zinc/03/71/00/569037100.db2.gz ZKIINAKVCVWBKY-HXUWFJFHSA-N 0 0 412.511 2.963 10 0 HFAERN COC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156931 569101719 /nfs/dbraw/zinc/10/17/19/569101719.db2.gz IQVYNLMCBZIUGE-INIZCTEOSA-N 0 0 413.543 2.873 10 0 HFAERN CCC(=O)N1CCC([C@H](NC(=O)c2cccc(C)c2)C(=O)N[C@H](C)C(C)C)CC1 ZINC000036212162 569112160 /nfs/dbraw/zinc/11/21/60/569112160.db2.gz KXTYEHHRZHJUGM-UTKZUKDTSA-N 0 0 401.551 2.903 10 0 HFAERN CCCCC(=O)Nc1cnc(N2CCC(CC[NH+]3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000064978876 569140750 /nfs/dbraw/zinc/14/07/50/569140750.db2.gz VAIYVIGUNWNDCT-UHFFFAOYSA-N 0 0 418.538 2.847 10 0 HFAERN CCCNC(=O)[C@H](NC(=O)CC(C)C)C1CCN(C(=O)c2ccccc2F)CC1 ZINC000036347016 569143813 /nfs/dbraw/zinc/14/38/13/569143813.db2.gz BPKIEGYJKVCENA-HXUWFJFHSA-N 0 0 405.514 2.735 10 0 HFAERN CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3ccc(OC)cc3OC)ccc21 ZINC000004969242 569255701 /nfs/dbraw/zinc/25/57/01/569255701.db2.gz VIEAJPNGGFRJMO-UHFFFAOYSA-N 0 0 404.488 2.828 10 0 HFAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NC1CC1 ZINC000009831490 569394263 /nfs/dbraw/zinc/39/42/63/569394263.db2.gz LBLIDYARYVDXPU-UHFFFAOYSA-N 0 0 421.888 2.957 10 0 HFAERN Cc1ccc(-c2nnc(CN3CCC[C@H](n4ncc(N5CCC5)cc4=O)C3)o2)cc1 ZINC000328604636 569417668 /nfs/dbraw/zinc/41/76/68/569417668.db2.gz KMEAVRAWLGHARQ-SFHVURJKSA-N 0 0 406.490 2.649 10 0 HFAERN CC1(C)c2cc(S(=O)(=O)N3CCC[C@@H](c4n[nH]cc4C(N)=O)C3)ccc2NC1=O ZINC000328605040 569417853 /nfs/dbraw/zinc/41/78/53/569417853.db2.gz MBHQQBRRKYKSIR-LLVKDONJSA-N 0 0 417.491 2.741 10 0 HFAERN Cc1nc(CC(=O)N2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(C)s1 ZINC000328605249 569418039 /nfs/dbraw/zinc/41/80/39/569418039.db2.gz MWCQAZZFLOAGFO-INIZCTEOSA-N 0 0 403.552 2.567 10 0 HFAERN COc1ccc(C(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(F)c1 ZINC000328607375 569418954 /nfs/dbraw/zinc/41/89/54/569418954.db2.gz VYXUNNWVHBZBKS-OAHLLOKOSA-N 0 0 402.470 2.713 10 0 HFAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)[C@@H]3C[C@H]3c3ccc4c(c3)OCCO4)C2)n1 ZINC000328607950 569419270 /nfs/dbraw/zinc/41/92/70/569419270.db2.gz XRFDNTOAXCHUHP-OWCLPIDISA-N 0 0 410.474 2.584 10 0 HFAERN CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)c3cc(C(C)(C)C)nn3C)C2)c(=O)c1 ZINC000328608363 569419364 /nfs/dbraw/zinc/41/93/64/569419364.db2.gz YSQVYKDYMZYMBH-MRXNPFEDSA-N 0 0 414.554 2.596 10 0 HFAERN COCc1cc(NS(=O)(=O)c2cc(OC)c(OC)cc2C)cc2c1OCOC2 ZINC000040150880 571199113 /nfs/dbraw/zinc/19/91/13/571199113.db2.gz BNQCSAWIOGJNQT-UHFFFAOYSA-N 0 0 409.460 2.826 10 0 HFAERN Cn1c2cc(NC(=O)c3ccco3)c(S(=O)(=O)c3ccccc3)cc2n(C)c1=O ZINC000046145641 571314323 /nfs/dbraw/zinc/31/43/23/571314323.db2.gz ZUOCUKBFPBTJLG-UHFFFAOYSA-N 0 0 411.439 2.555 10 0 HFAERN COc1ccc(OC)c(-c2csc(C3=C(N)N(Cc4ccncc4)CC3=O)n2)c1 ZINC000034769631 571316516 /nfs/dbraw/zinc/31/65/16/571316516.db2.gz PZCFQIPGUOKWKY-UHFFFAOYSA-N 0 0 408.483 2.935 10 0 HFAERN