smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Br)c(OC[C@H](O)CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c(Br)c1 ZINC000001839055 551713338 /nfs/dbraw/zinc/71/33/38/551713338.db2.gz KEIZTNGUQYYXTI-ARFHVFGLSA-N 0 3 512.242 3.541 50 0 KHAAHN Cc1cc(Br)c(OC[C@@H](O)CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c(Br)c1 ZINC000001839056 551713316 /nfs/dbraw/zinc/71/33/16/551713316.db2.gz KEIZTNGUQYYXTI-XHSDSOJGSA-N 0 3 512.242 3.541 50 0 KHAAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C(=O)N1c1ccc(Br)cc1 ZINC000002338092 552097556 /nfs/dbraw/zinc/09/75/56/552097556.db2.gz GTHPUBGMNHZGTL-ZJZGAYNASA-N 0 3 540.377 3.924 50 0 KHAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000002415814 552114805 /nfs/dbraw/zinc/11/48/05/552114805.db2.gz WWHDJJDKTKLCPB-NXCFDTQHSA-N 0 3 542.523 3.838 50 0 KHAAHN CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)sc2c1CC(C)(C)NC2(C)C ZINC000002630528 552139695 /nfs/dbraw/zinc/13/96/95/552139695.db2.gz RZQNEFVUYNZXRF-UHFFFAOYSA-N 0 3 549.715 3.666 50 0 KHAAHN COc1cc(CNCCCO)cc(I)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002884789 552209039 /nfs/dbraw/zinc/20/90/39/552209039.db2.gz INUJWTSFDMRQRA-UHFFFAOYSA-N 0 3 538.304 3.808 50 0 KHAAHN Cc1ccc(CN2CCN(C(=S)NCC(=O)NCc3ccc4c(c3)OCO4)CC23CCCCC3)cc1 ZINC000002953385 552229972 /nfs/dbraw/zinc/22/99/72/552229972.db2.gz JQXVTEXZYWETLQ-UHFFFAOYSA-N 0 3 508.688 3.735 50 0 KHAAHN COc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)cc1 ZINC000002959912 552233420 /nfs/dbraw/zinc/23/34/20/552233420.db2.gz PMCUTHWPEIWBKJ-RJGXRXQPSA-N 0 3 536.382 3.726 50 0 KHAAHN COc1ccccc1N1C(=O)C2[C@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1OC)NN2C(=O)c1cccc(Br)c1 ZINC000002959981 552233480 /nfs/dbraw/zinc/23/34/80/552233480.db2.gz LYDQTRGNAUVGPG-ZLNRFVROSA-N 0 3 596.434 3.743 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)NC1CCCCC1 ZINC000002967706 552238158 /nfs/dbraw/zinc/23/81/58/552238158.db2.gz NTJXHDKTLUVJRG-FQEVSTJZSA-N 0 3 509.657 3.595 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)NC1CCCCC1 ZINC000002967707 552238299 /nfs/dbraw/zinc/23/82/99/552238299.db2.gz NTJXHDKTLUVJRG-HXUWFJFHSA-N 0 3 509.657 3.595 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N32)c1 ZINC000002967720 552238286 /nfs/dbraw/zinc/23/82/86/552238286.db2.gz JZYFSWQIJYQVDY-NRFANRHFSA-N 0 3 533.635 3.794 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N32)c1 ZINC000002967721 552238140 /nfs/dbraw/zinc/23/81/40/552238140.db2.gz JZYFSWQIJYQVDY-OAQYLSRUSA-N 0 3 533.635 3.794 50 0 KHAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21 ZINC000002967726 552238292 /nfs/dbraw/zinc/23/82/92/552238292.db2.gz OWNQVGRXESQCOE-FQEVSTJZSA-N 0 3 533.635 3.794 50 0 KHAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21 ZINC000002967728 552238325 /nfs/dbraw/zinc/23/83/25/552238325.db2.gz OWNQVGRXESQCOE-HXUWFJFHSA-N 0 3 533.635 3.794 50 0 KHAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N32)c1 ZINC000002967740 552238247 /nfs/dbraw/zinc/23/82/47/552238247.db2.gz IYIWBDBRLKGZOE-NRFANRHFSA-N 0 3 563.661 3.802 50 0 KHAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N32)c1 ZINC000002967742 552238195 /nfs/dbraw/zinc/23/81/95/552238195.db2.gz IYIWBDBRLKGZOE-OAQYLSRUSA-N 0 3 563.661 3.802 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N32)cc1 ZINC000002967754 552238264 /nfs/dbraw/zinc/23/82/64/552238264.db2.gz PFXDOUKJVCBMFK-NRFANRHFSA-N 0 3 533.635 3.794 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N32)cc1 ZINC000002967755 552238277 /nfs/dbraw/zinc/23/82/77/552238277.db2.gz PFXDOUKJVCBMFK-OAQYLSRUSA-N 0 3 533.635 3.794 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1cccs1 ZINC000002967757 552238209 /nfs/dbraw/zinc/23/82/09/552238209.db2.gz GRSSWPUFWQKXRH-FQEVSTJZSA-N 0 3 521.599 3.924 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1cccs1 ZINC000002967759 552238231 /nfs/dbraw/zinc/23/82/31/552238231.db2.gz GRSSWPUFWQKXRH-HXUWFJFHSA-N 0 3 521.599 3.924 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002967771 552238145 /nfs/dbraw/zinc/23/81/45/552238145.db2.gz DEICLPHHCAZOPR-SFTDATJTSA-N 0 3 535.651 3.834 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002967773 552238419 /nfs/dbraw/zinc/23/84/19/552238419.db2.gz DEICLPHHCAZOPR-LEWJYISDSA-N 0 3 535.651 3.834 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002967775 552238576 /nfs/dbraw/zinc/23/85/76/552238576.db2.gz DEICLPHHCAZOPR-RTWAWAEBSA-N 0 3 535.651 3.834 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002967779 552238439 /nfs/dbraw/zinc/23/84/39/552238439.db2.gz DEICLPHHCAZOPR-NHCUHLMSSA-N 0 3 535.651 3.834 50 0 KHAAHN CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000002967847 552238486 /nfs/dbraw/zinc/23/84/86/552238486.db2.gz FMEYTUUQQLNLCF-QFIPXVFZSA-N 0 3 531.594 3.715 50 0 KHAAHN CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000002967850 552238555 /nfs/dbraw/zinc/23/85/55/552238555.db2.gz FMEYTUUQQLNLCF-JOCHJYFZSA-N 0 3 531.594 3.715 50 0 KHAAHN CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000002967863 552238589 /nfs/dbraw/zinc/23/85/89/552238589.db2.gz JXKYXZYXCHNQKR-QFIPXVFZSA-N 0 3 515.595 3.879 50 0 KHAAHN CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000002967865 552238671 /nfs/dbraw/zinc/23/86/71/552238671.db2.gz JXKYXZYXCHNQKR-JOCHJYFZSA-N 0 3 515.595 3.879 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccco1 ZINC000002967899 552238632 /nfs/dbraw/zinc/23/86/32/552238632.db2.gz USFUOBDYBGEDJU-FQEVSTJZSA-N 0 3 546.996 3.539 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccco1 ZINC000002967900 552238710 /nfs/dbraw/zinc/23/87/10/552238710.db2.gz USFUOBDYBGEDJU-HXUWFJFHSA-N 0 3 546.996 3.539 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002967910 552238695 /nfs/dbraw/zinc/23/86/95/552238695.db2.gz FNHAMJRQFKEAQF-REWPJTCUSA-N 0 3 559.604 3.824 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002967912 552238803 /nfs/dbraw/zinc/23/88/03/552238803.db2.gz FNHAMJRQFKEAQF-NZQKXSOJSA-N 0 3 559.604 3.824 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002967913 552238652 /nfs/dbraw/zinc/23/86/52/552238652.db2.gz FNHAMJRQFKEAQF-OFNKIYASSA-N 0 3 559.604 3.824 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002967915 552238772 /nfs/dbraw/zinc/23/87/72/552238772.db2.gz FNHAMJRQFKEAQF-NFBKMPQASA-N 0 3 559.604 3.824 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N32)c1 ZINC000002967978 552238947 /nfs/dbraw/zinc/23/89/47/552238947.db2.gz BXCKNBOCILPBFO-QFIPXVFZSA-N 0 3 519.627 3.865 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N32)c1 ZINC000002967979 552239073 /nfs/dbraw/zinc/23/90/73/552239073.db2.gz BXCKNBOCILPBFO-JOCHJYFZSA-N 0 3 519.627 3.865 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N21)Nc1ccc(F)cc1 ZINC000002967996 552239039 /nfs/dbraw/zinc/23/90/39/552239039.db2.gz HGQFZUFQBHCLJI-NRFANRHFSA-N 0 3 507.591 3.995 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N21)Nc1ccc(F)cc1 ZINC000002967997 552239100 /nfs/dbraw/zinc/23/91/00/552239100.db2.gz HGQFZUFQBHCLJI-OAQYLSRUSA-N 0 3 507.591 3.995 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O ZINC000002968081 552239094 /nfs/dbraw/zinc/23/90/94/552239094.db2.gz WLJSULAMRLLBBP-UGKGYDQZSA-N 0 3 535.626 3.831 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O ZINC000002968082 552239009 /nfs/dbraw/zinc/23/90/09/552239009.db2.gz WLJSULAMRLLBBP-KNQAVFIVSA-N 0 3 535.626 3.831 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O ZINC000002968083 552239061 /nfs/dbraw/zinc/23/90/61/552239061.db2.gz WLJSULAMRLLBBP-SIKLNZKXSA-N 0 3 535.626 3.831 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O ZINC000002968084 552239066 /nfs/dbraw/zinc/23/90/66/552239066.db2.gz WLJSULAMRLLBBP-DENIHFKCSA-N 0 3 535.626 3.831 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)NC1CCCCC1 ZINC000002968122 552239297 /nfs/dbraw/zinc/23/92/97/552239297.db2.gz AHNSTTVPZQPDFM-QFIPXVFZSA-N 0 3 503.628 3.534 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)NC1CCCCC1 ZINC000002968127 552239206 /nfs/dbraw/zinc/23/92/06/552239206.db2.gz AHNSTTVPZQPDFM-JOCHJYFZSA-N 0 3 503.628 3.534 50 0 KHAAHN CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)cc1 ZINC000002968130 552239270 /nfs/dbraw/zinc/23/92/70/552239270.db2.gz KXRUYZUYXYJQFC-DEOSSOPVSA-N 0 3 540.649 3.790 50 0 KHAAHN CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)cc1 ZINC000002968134 552239311 /nfs/dbraw/zinc/23/93/11/552239311.db2.gz KXRUYZUYXYJQFC-XMMPIXPASA-N 0 3 540.649 3.790 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)c1 ZINC000002968150 552239304 /nfs/dbraw/zinc/23/93/04/552239304.db2.gz NYWYOODVAPSSLN-QHCPKHFHSA-N 0 3 527.606 3.732 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)c1 ZINC000002968152 552239343 /nfs/dbraw/zinc/23/93/43/552239343.db2.gz NYWYOODVAPSSLN-HSZRJFAPSA-N 0 3 527.606 3.732 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)c(OC)c1 ZINC000002968157 552239327 /nfs/dbraw/zinc/23/93/27/552239327.db2.gz JJFVXPAZFQSXNG-QHCPKHFHSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)c(OC)c1 ZINC000002968159 552239218 /nfs/dbraw/zinc/23/92/18/552239218.db2.gz JJFVXPAZFQSXNG-HSZRJFAPSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)c1 ZINC000002968179 552239289 /nfs/dbraw/zinc/23/92/89/552239289.db2.gz XBDMEEBKRQQBOW-QHCPKHFHSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)c1 ZINC000002968181 552239202 /nfs/dbraw/zinc/23/92/02/552239202.db2.gz XBDMEEBKRQQBOW-HSZRJFAPSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)cc1 ZINC000002968192 552239451 /nfs/dbraw/zinc/23/94/51/552239451.db2.gz JZBSFCHJOSTGDI-QHCPKHFHSA-N 0 3 527.606 3.732 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N32)cc1 ZINC000002968193 552239626 /nfs/dbraw/zinc/23/96/26/552239626.db2.gz JZBSFCHJOSTGDI-HSZRJFAPSA-N 0 3 527.606 3.732 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)Nc1ccc(F)cc1 ZINC000002968195 552239509 /nfs/dbraw/zinc/23/95/09/552239509.db2.gz YFPLOCBNAZZGJM-QFIPXVFZSA-N 0 3 515.570 3.863 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)Nc1ccc(F)cc1 ZINC000002968197 552239590 /nfs/dbraw/zinc/23/95/90/552239590.db2.gz YFPLOCBNAZZGJM-JOCHJYFZSA-N 0 3 515.570 3.863 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccccc1 ZINC000002968199 552239553 /nfs/dbraw/zinc/23/95/53/552239553.db2.gz GJJWSONVVPWIFH-QFIPXVFZSA-N 0 3 557.035 3.946 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccccc1 ZINC000002968201 552239584 /nfs/dbraw/zinc/23/95/84/552239584.db2.gz GJJWSONVVPWIFH-JOCHJYFZSA-N 0 3 557.035 3.946 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968202 552239522 /nfs/dbraw/zinc/23/95/22/552239522.db2.gz YTZLWEAMQNNATD-GOTSBHOMSA-N 0 3 529.622 3.773 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968204 552239475 /nfs/dbraw/zinc/23/94/75/552239475.db2.gz YTZLWEAMQNNATD-XZOQPEGZSA-N 0 3 529.622 3.773 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968206 552239568 /nfs/dbraw/zinc/23/95/68/552239568.db2.gz YTZLWEAMQNNATD-PKTZIBPZSA-N 0 3 529.622 3.773 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968209 552239545 /nfs/dbraw/zinc/23/95/45/552239545.db2.gz YTZLWEAMQNNATD-DHIUTWEWSA-N 0 3 529.622 3.773 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N32)c1 ZINC000002968284 552239859 /nfs/dbraw/zinc/23/98/59/552239859.db2.gz PCJXVUFYNXDKEG-QHCPKHFHSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N32)c1 ZINC000002968285 552239821 /nfs/dbraw/zinc/23/98/21/552239821.db2.gz PCJXVUFYNXDKEG-HSZRJFAPSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21 ZINC000002968287 552239830 /nfs/dbraw/zinc/23/98/30/552239830.db2.gz UIKIVZXEEATMJP-QFIPXVFZSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21 ZINC000002968290 552239803 /nfs/dbraw/zinc/23/98/03/552239803.db2.gz UIKIVZXEEATMJP-JOCHJYFZSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N32)c1 ZINC000002968315 552239863 /nfs/dbraw/zinc/23/98/63/552239863.db2.gz RVJVAABZPYQYPQ-QHCPKHFHSA-N 0 3 575.622 3.880 50 0 KHAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N32)c1 ZINC000002968317 552239849 /nfs/dbraw/zinc/23/98/49/552239849.db2.gz RVJVAABZPYQYPQ-HSZRJFAPSA-N 0 3 575.622 3.880 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N32)cc1 ZINC000002968327 552240162 /nfs/dbraw/zinc/24/01/62/552240162.db2.gz KXJGPARXGYLFJV-QHCPKHFHSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N32)cc1 ZINC000002968328 552240204 /nfs/dbraw/zinc/24/02/04/552240204.db2.gz KXJGPARXGYLFJV-HSZRJFAPSA-N 0 3 545.596 3.871 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968344 552240115 /nfs/dbraw/zinc/24/01/15/552240115.db2.gz IKJSLYTXOJMNDK-GOTSBHOMSA-N 0 3 547.612 3.912 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968346 552240141 /nfs/dbraw/zinc/24/01/41/552240141.db2.gz IKJSLYTXOJMNDK-XZOQPEGZSA-N 0 3 547.612 3.912 50 0 KHAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968348 552240171 /nfs/dbraw/zinc/24/01/71/552240171.db2.gz IKJSLYTXOJMNDK-PKTZIBPZSA-N 0 3 547.612 3.912 50 0 KHAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCc1ccco1 ZINC000002968350 552240120 /nfs/dbraw/zinc/24/01/20/552240120.db2.gz IKJSLYTXOJMNDK-DHIUTWEWSA-N 0 3 547.612 3.912 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)c4ccccc4)N3C2=O)cc1 ZINC000002968385 552240451 /nfs/dbraw/zinc/24/04/51/552240451.db2.gz JHWCVHJKOAJBJN-QHCPKHFHSA-N 0 3 512.591 3.976 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)c4ccccc4)N3C2=O)cc1 ZINC000002968386 552240409 /nfs/dbraw/zinc/24/04/09/552240409.db2.gz JHWCVHJKOAJBJN-HSZRJFAPSA-N 0 3 512.591 3.976 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(N(C)C)cc4)N3C2=O)cc1 ZINC000002968394 552240486 /nfs/dbraw/zinc/24/04/86/552240486.db2.gz SLTREPNSMDHODR-VWLOTQADSA-N 0 3 570.675 3.798 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(N(C)C)cc4)N3C2=O)cc1 ZINC000002968395 552240415 /nfs/dbraw/zinc/24/04/15/552240415.db2.gz SLTREPNSMDHODR-RUZDIDTESA-N 0 3 570.675 3.798 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4cccc(OC)c4)N3C2=O)cc1 ZINC000002968408 552240432 /nfs/dbraw/zinc/24/04/32/552240432.db2.gz OEFQNGTYGKVVIP-DEOSSOPVSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4cccc(OC)c4)N3C2=O)cc1 ZINC000002968410 552240364 /nfs/dbraw/zinc/24/03/64/552240364.db2.gz OEFQNGTYGKVVIP-XMMPIXPASA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccccc4OC)N3C2=O)cc1 ZINC000002968412 552240490 /nfs/dbraw/zinc/24/04/90/552240490.db2.gz VFLJHUJKQYPBQQ-QHCPKHFHSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccccc4OC)N3C2=O)cc1 ZINC000002968414 552240356 /nfs/dbraw/zinc/24/03/56/552240356.db2.gz VFLJHUJKQYPBQQ-HSZRJFAPSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(OC)cc4)N3C2=O)cc1 ZINC000002968438 552240829 /nfs/dbraw/zinc/24/08/29/552240829.db2.gz QWLGGDGLYHDTHW-DEOSSOPVSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(OC)cc4)N3C2=O)cc1 ZINC000002968439 552240781 /nfs/dbraw/zinc/24/07/81/552240781.db2.gz QWLGGDGLYHDTHW-XMMPIXPASA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(F)cc4)N3C2=O)cc1 ZINC000002968442 552240805 /nfs/dbraw/zinc/24/08/05/552240805.db2.gz GCTVIGSTOPRIQB-QHCPKHFHSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(F)cc4)N3C2=O)cc1 ZINC000002968444 552240869 /nfs/dbraw/zinc/24/08/69/552240869.db2.gz GCTVIGSTOPRIQB-HSZRJFAPSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4cc(=O)n5cc(Cl)ccc5n4)N3C2=O)cc1 ZINC000002968446 552240793 /nfs/dbraw/zinc/24/07/93/552240793.db2.gz URPYYIVRVUTDQI-QHCPKHFHSA-N 0 3 587.061 3.955 50 0 KHAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4cc(=O)n5cc(Cl)ccc5n4)N3C2=O)cc1 ZINC000002968448 552240856 /nfs/dbraw/zinc/24/08/56/552240856.db2.gz URPYYIVRVUTDQI-HSZRJFAPSA-N 0 3 587.061 3.955 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4OC)C(=O)N32)c1 ZINC000002968498 552241106 /nfs/dbraw/zinc/24/11/06/552241106.db2.gz FJVDQUCKRMCEQE-QHCPKHFHSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4OC)C(=O)N32)c1 ZINC000002968499 552241110 /nfs/dbraw/zinc/24/11/10/552241110.db2.gz FJVDQUCKRMCEQE-HSZRJFAPSA-N 0 3 557.632 3.741 50 0 KHAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O ZINC000002968537 552241149 /nfs/dbraw/zinc/24/11/49/552241149.db2.gz NAXCYPNCSWIHGJ-QFIPXVFZSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O ZINC000002968539 552241076 /nfs/dbraw/zinc/24/10/76/552241076.db2.gz NAXCYPNCSWIHGJ-JOCHJYFZSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O ZINC000002968540 552241166 /nfs/dbraw/zinc/24/11/66/552241166.db2.gz MALQXINJGXUDLT-QFIPXVFZSA-N 0 3 587.061 3.955 50 0 KHAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O ZINC000002968543 552241162 /nfs/dbraw/zinc/24/11/62/552241162.db2.gz MALQXINJGXUDLT-JOCHJYFZSA-N 0 3 587.061 3.955 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000002968568 552241430 /nfs/dbraw/zinc/24/14/30/552241430.db2.gz DEBXYLKUJOUDRS-NRFANRHFSA-N 0 3 526.574 3.696 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000002968570 552241460 /nfs/dbraw/zinc/24/14/60/552241460.db2.gz DEBXYLKUJOUDRS-OAQYLSRUSA-N 0 3 526.574 3.696 50 0 KHAAHN CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1 ZINC000002968583 552241377 /nfs/dbraw/zinc/24/13/77/552241377.db2.gz WJRJMGDMDIBLLD-QHCPKHFHSA-N 0 3 584.658 3.518 50 0 KHAAHN CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1 ZINC000002968584 552241409 /nfs/dbraw/zinc/24/14/09/552241409.db2.gz WJRJMGDMDIBLLD-HSZRJFAPSA-N 0 3 584.658 3.518 50 0 KHAAHN CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1 ZINC000002968586 552241402 /nfs/dbraw/zinc/24/14/02/552241402.db2.gz UOEYNXXWSPRFEW-QHCPKHFHSA-N 0 3 585.642 3.851 50 0 KHAAHN CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1 ZINC000002968588 552241422 /nfs/dbraw/zinc/24/14/22/552241422.db2.gz UOEYNXXWSPRFEW-HSZRJFAPSA-N 0 3 585.642 3.851 50 0 KHAAHN CCN(Cc1ccccc1)C(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21 ZINC000002968629 552241701 /nfs/dbraw/zinc/24/17/01/552241701.db2.gz IGIQDYZCQRLALJ-DEOSSOPVSA-N 0 3 583.670 3.862 50 0 KHAAHN CCN(Cc1ccccc1)C(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21 ZINC000002968630 552241760 /nfs/dbraw/zinc/24/17/60/552241760.db2.gz IGIQDYZCQRLALJ-XMMPIXPASA-N 0 3 583.670 3.862 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21)Nc1ccc(F)cc1 ZINC000002968634 552241766 /nfs/dbraw/zinc/24/17/66/552241766.db2.gz UEXFHLGJMZUFJX-NRFANRHFSA-N 0 3 559.579 3.591 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21)Nc1ccc(F)cc1 ZINC000002968635 552241655 /nfs/dbraw/zinc/24/16/55/552241655.db2.gz UEXFHLGJMZUFJX-OAQYLSRUSA-N 0 3 559.579 3.591 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCCc4ccccc4)C(=O)N32)c1 ZINC000002968709 552242113 /nfs/dbraw/zinc/24/21/13/552242113.db2.gz CWXAXABECXGGAN-DEOSSOPVSA-N 0 3 541.633 3.775 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCCc4ccccc4)C(=O)N32)c1 ZINC000002968710 552242068 /nfs/dbraw/zinc/24/20/68/552242068.db2.gz CWXAXABECXGGAN-XMMPIXPASA-N 0 3 541.633 3.775 50 0 KHAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21 ZINC000002968712 552242086 /nfs/dbraw/zinc/24/20/86/552242086.db2.gz GNFAAPMHCDADNS-QHCPKHFHSA-N 0 3 541.633 3.775 50 0 KHAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21 ZINC000002968714 552242100 /nfs/dbraw/zinc/24/21/00/552242100.db2.gz GNFAAPMHCDADNS-HSZRJFAPSA-N 0 3 541.633 3.775 50 0 KHAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCCc4ccccc4)C(=O)N32)cc1 ZINC000002968741 552242121 /nfs/dbraw/zinc/24/21/21/552242121.db2.gz SITVWAKGYBPDQS-DEOSSOPVSA-N 0 3 541.633 3.775 50 0 KHAAHN 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COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2nc4ccccc4s2)CC3)cc1 ZINC000014755258 553520493 /nfs/dbraw/zinc/52/04/93/553520493.db2.gz VBGPONRJCDLRDS-UHFFFAOYSA-N 0 3 521.687 3.708 50 0 KHAAHN CN1CCC(N2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)CC1 ZINC000014881974 553521035 /nfs/dbraw/zinc/52/10/35/553521035.db2.gz OACNCZHCADGOJZ-OZXSUGGESA-N 0 3 500.659 3.943 50 0 KHAAHN C[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 ZINC000014951684 553522342 /nfs/dbraw/zinc/52/23/42/553522342.db2.gz HRUWMGSKFOZWOM-NRFANRHFSA-N 0 3 507.656 3.911 50 0 KHAAHN C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 ZINC000014951688 553522377 /nfs/dbraw/zinc/52/23/77/553522377.db2.gz HRUWMGSKFOZWOM-OAQYLSRUSA-N 0 3 507.656 3.911 50 0 KHAAHN CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@@H]2COc3ccccc3O2)CC1 ZINC000014957155 1066856575 /nfs/dbraw/zinc/85/65/75/1066856575.db2.gz PHOITYIZFVTWGR-OAQYLSRUSA-N 0 3 521.614 3.961 50 0 KHAAHN CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@H]2COc3ccccc3O2)CC1 ZINC000014957159 1066856705 /nfs/dbraw/zinc/85/67/05/1066856705.db2.gz PHOITYIZFVTWGR-NRFANRHFSA-N 0 3 521.614 3.961 50 0 KHAAHN COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1 ZINC000014970387 561750966 /nfs/dbraw/zinc/75/09/66/561750966.db2.gz OZSZELOMMMKWTM-HHHXNRCGSA-N 0 3 508.626 3.960 50 0 KHAAHN CN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCCN3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978739 553523283 /nfs/dbraw/zinc/52/32/83/553523283.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 0 3 515.702 3.874 50 0 KHAAHN CN(Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCCN3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978743 553523192 /nfs/dbraw/zinc/52/31/92/553523192.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 0 3 515.702 3.874 50 0 KHAAHN CN(C)C(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014981974 553523540 /nfs/dbraw/zinc/52/35/40/553523540.db2.gz NXYVYWGXIKADFL-SQJMNOBHSA-N 0 3 503.613 3.982 50 0 KHAAHN COCCN1CCC(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 ZINC000014989005 553523926 /nfs/dbraw/zinc/52/39/26/553523926.db2.gz GPGXESSLKXXDCF-UHFFFAOYSA-N 0 3 500.647 3.784 50 0 KHAAHN COCCNC(=O)CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014992159 553524177 /nfs/dbraw/zinc/52/41/77/553524177.db2.gz LAZCUOBDVDFAJR-JYFHCDHNSA-N 0 3 533.639 3.656 50 0 KHAAHN O=C(c1cnsn1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014994447 553524405 /nfs/dbraw/zinc/52/44/05/553524405.db2.gz OFCWCNKOBRIWHN-UHFFFAOYSA-N 0 3 505.688 3.830 50 0 KHAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014994982 1066857442 /nfs/dbraw/zinc/85/74/42/1066857442.db2.gz OLCJRSWPXTUZJD-LJAQVGFWSA-N 0 3 526.681 3.901 50 0 KHAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014994985 1066505346 /nfs/dbraw/zinc/50/53/46/1066505346.db2.gz OLCJRSWPXTUZJD-GDLZYMKVSA-N 0 3 526.681 3.901 50 0 KHAAHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC2CCCC2)CC1 ZINC000015000370 553524948 /nfs/dbraw/zinc/52/49/48/553524948.db2.gz KBXYUPDSTSLKQB-AHKZPQOWSA-N 0 3 505.707 3.942 50 0 KHAAHN COCCNC(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000015002999 553524926 /nfs/dbraw/zinc/52/49/26/553524926.db2.gz JSUDUFQVFRYGOS-AZGAKELHSA-N 0 3 529.125 3.904 50 0 KHAAHN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnnn1-c1ccccc1)C(C)(C)NC(C)(C)C2 ZINC000015933662 553542440 /nfs/dbraw/zinc/54/24/40/553542440.db2.gz RLVPUEKFSPVLEK-UHFFFAOYSA-N 0 3 500.650 3.791 50 0 KHAAHN Cc1cccc(Cn2c3ccccc3c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)c1 ZINC000015962756 553547215 /nfs/dbraw/zinc/54/72/15/553547215.db2.gz RNGBZXFSFKAQLY-UHFFFAOYSA-N 0 3 510.638 3.691 50 0 KHAAHN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000015969064 553547358 /nfs/dbraw/zinc/54/73/58/553547358.db2.gz AQAXVSXRTIGQKY-PCEYSVKOSA-N 0 3 520.589 3.961 50 0 biogenic KHAAHN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000015969068 553547319 /nfs/dbraw/zinc/54/73/19/553547319.db2.gz AQAXVSXRTIGQKY-XZSHTLEFSA-N 0 3 520.589 3.961 50 0 biogenic KHAAHN COc1ccc(CCNC(=O)CSc2nc3ccccc3c3nc(CCN4CCCCC4)nn32)cc1OC ZINC000017337706 553593684 /nfs/dbraw/zinc/59/36/84/553593684.db2.gz AXOUGHZHIFQDCL-UHFFFAOYSA-N 0 3 534.686 3.774 50 0 KHAAHN CCn1cc(C(=O)NCCCN2CCC[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 ZINC000017357034 553594320 /nfs/dbraw/zinc/59/43/20/553594320.db2.gz XHCLGPOEADWLEO-JOCHJYFZSA-N 0 3 550.725 3.620 50 0 KHAAHN CCn1cc(C(=O)NCCCN2CCC[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 ZINC000017357037 553594216 /nfs/dbraw/zinc/59/42/16/553594216.db2.gz XHCLGPOEADWLEO-QFIPXVFZSA-N 0 3 550.725 3.620 50 0 KHAAHN CCc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)cc1 ZINC000017434269 553596135 /nfs/dbraw/zinc/59/61/35/553596135.db2.gz VCATVUYXJVDITA-UHFFFAOYSA-N 0 3 567.690 3.535 50 0 KHAAHN Cc1c([N-]S(=O)(=O)c2cc(NC(=O)CC[N@@H+]3CCC[C@@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000017527598 553597044 /nfs/dbraw/zinc/59/70/44/553597044.db2.gz SZIPYDNCIMKNCL-GOSISDBHSA-N 0 3 546.093 3.999 50 0 KHAAHN Cc1c([N-]S(=O)(=O)c2cc(NC(=O)CC[N@H+]3CCC[C@@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000017527598 553597041 /nfs/dbraw/zinc/59/70/41/553597041.db2.gz SZIPYDNCIMKNCL-GOSISDBHSA-N 0 3 546.093 3.999 50 0 KHAAHN Cc1c([N-]S(=O)(=O)c2cc(NC(=O)CC[N@@H+]3CCC[C@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000017527601 553597097 /nfs/dbraw/zinc/59/70/97/553597097.db2.gz SZIPYDNCIMKNCL-SFHVURJKSA-N 0 3 546.093 3.999 50 0 KHAAHN Cc1c([N-]S(=O)(=O)c2cc(NC(=O)CC[N@H+]3CCC[C@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000017527601 553597095 /nfs/dbraw/zinc/59/70/95/553597095.db2.gz SZIPYDNCIMKNCL-SFHVURJKSA-N 0 3 546.093 3.999 50 0 KHAAHN O=C(C1CCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)CC1)N1CCN(C2CCCCC2)CC1 ZINC000019745528 553615776 /nfs/dbraw/zinc/61/57/76/553615776.db2.gz RIDKBHBAOQHIKS-UHFFFAOYSA-N 0 3 521.687 3.633 50 0 KHAAHN CCN1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3cccc(C)c3)CC2)CC1 ZINC000019840440 553623273 /nfs/dbraw/zinc/62/32/73/553623273.db2.gz KKZJMSURFRKEGY-SVBPBHIXSA-N 0 3 507.748 3.754 50 0 KHAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000020104914 553689144 /nfs/dbraw/zinc/68/91/44/553689144.db2.gz DXDHNKWCHYYXIE-XZWHSSHBSA-N 0 3 508.666 3.848 50 0 KHAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000020104916 553689125 /nfs/dbraw/zinc/68/91/25/553689125.db2.gz DXDHNKWCHYYXIE-LOYHVIPDSA-N 0 3 508.666 3.848 50 0 KHAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000020104918 553689130 /nfs/dbraw/zinc/68/91/30/553689130.db2.gz DXDHNKWCHYYXIE-KYJUHHDHSA-N 0 3 508.666 3.848 50 0 KHAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000020104920 553689137 /nfs/dbraw/zinc/68/91/37/553689137.db2.gz DXDHNKWCHYYXIE-IHLOFXLRSA-N 0 3 508.666 3.848 50 0 KHAAHN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NC3CCN(Cc4ccccc4)CC3)cc12 ZINC000020105023 553689440 /nfs/dbraw/zinc/68/94/40/553689440.db2.gz IKEHWFJGAQNMKG-UHFFFAOYSA-N 0 3 528.701 3.795 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000020107968 553691162 /nfs/dbraw/zinc/69/11/62/553691162.db2.gz IASMEFRRVWWREB-SANMLTNESA-N 0 3 537.730 3.834 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000020107970 553691187 /nfs/dbraw/zinc/69/11/87/553691187.db2.gz IASMEFRRVWWREB-AREMUKBSSA-N 0 3 537.730 3.834 50 0 KHAAHN COc1cc2c(cc1OC)[C@H](C)N(CC1(Cc3ccc(OC(C)C)cc3)C(=O)N(C)C(=O)N(C)C1=O)CC2 ZINC000020112199 553694270 /nfs/dbraw/zinc/69/42/70/553694270.db2.gz LTYZWHGFWFFQAO-IBGZPJMESA-N 0 3 523.630 3.690 50 0 biogenic KHAAHN COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCN2CCC(C)CC2)cc1 ZINC000020114918 553696002 /nfs/dbraw/zinc/69/60/02/553696002.db2.gz RQTOZHQBZSDUFM-DEOSSOPVSA-N 0 3 510.660 3.767 50 0 KHAAHN COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCN2CCC(C)CC2)cc1 ZINC000020114920 553696053 /nfs/dbraw/zinc/69/60/53/553696053.db2.gz RQTOZHQBZSDUFM-XMMPIXPASA-N 0 3 510.660 3.767 50 0 KHAAHN COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCCCC2)cc1 ZINC000020115207 553696928 /nfs/dbraw/zinc/69/69/28/553696928.db2.gz OGCGAXYWOXRILW-DEOSSOPVSA-N 0 3 510.660 3.911 50 0 KHAAHN COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCCCC2)cc1 ZINC000020115209 553696914 /nfs/dbraw/zinc/69/69/14/553696914.db2.gz OGCGAXYWOXRILW-XMMPIXPASA-N 0 3 510.660 3.911 50 0 KHAAHN COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCCN2CCCCC2)cc1 ZINC000020115222 553696901 /nfs/dbraw/zinc/69/69/01/553696901.db2.gz YQSKMUDHFVBICG-DEOSSOPVSA-N 0 3 510.660 3.911 50 0 KHAAHN COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCCN2CCCCC2)cc1 ZINC000020115224 553696836 /nfs/dbraw/zinc/69/68/36/553696836.db2.gz YQSKMUDHFVBICG-XMMPIXPASA-N 0 3 510.660 3.911 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2ccc(C)cc2)C2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@H]21 ZINC000020116523 553697443 /nfs/dbraw/zinc/69/74/43/553697443.db2.gz LQLRQKTUJUBULQ-HJOGWXRNSA-N 0 3 505.958 3.926 50 0 KHAAHN CN(Cc1cccs1)Cc1cccc(OCCN2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C)CC2)c1 ZINC000020119149 1066291219 /nfs/dbraw/zinc/29/12/19/1066291219.db2.gz SOBGGWPIEZIFQC-LJAQVGFWSA-N 0 3 518.727 3.960 50 0 KHAAHN CN(Cc1cccs1)Cc1cccc(OCCN2CCN(C(=O)[C@H]3Cc4ccccc4CN3C)CC2)c1 ZINC000020119152 1066291368 /nfs/dbraw/zinc/29/13/68/1066291368.db2.gz SOBGGWPIEZIFQC-GDLZYMKVSA-N 0 3 518.727 3.960 50 0 KHAAHN O=C(CCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000020152721 553596617 /nfs/dbraw/zinc/59/66/17/553596617.db2.gz XDTVYGLEAGGOOE-UHFFFAOYSA-N 0 3 514.601 3.522 50 0 KHAAHN O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000020152927 553596843 /nfs/dbraw/zinc/59/68/43/553596843.db2.gz UWBQKAHFVPBGPE-UHFFFAOYSA-N 0 3 528.628 3.912 50 0 KHAAHN CCN1CCN(c2cc(C)c3cc(NC(=S)NCCN4CCN(c5ccccc5F)CC4)ccc3n2)CC1 ZINC000020153667 553598304 /nfs/dbraw/zinc/59/83/04/553598304.db2.gz YUFKAZLTAUPFSU-UHFFFAOYSA-N 0 3 535.737 3.933 50 0 KHAAHN CCN1CCN(c2cc(C)c3cc(NC(=S)NCCN4CCN(Cc5ccccc5)CC4)ccc3n2)CC1 ZINC000020153670 553598325 /nfs/dbraw/zinc/59/83/25/553598325.db2.gz BKFXZLDWCOKCJU-UHFFFAOYSA-N 0 3 531.774 3.789 50 0 KHAAHN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCN3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000020153847 553598518 /nfs/dbraw/zinc/59/85/18/553598518.db2.gz YLFHRFKMWBZWJF-UHFFFAOYSA-N 0 3 535.737 3.933 50 0 KHAAHN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCN3CCN(c4ccccc4F)CC3)cc12 ZINC000020153859 553598662 /nfs/dbraw/zinc/59/86/62/553598662.db2.gz ALOSKXJVICKPQS-UHFFFAOYSA-N 0 3 535.737 3.933 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OCC)N2C1=O ZINC000020182472 553604571 /nfs/dbraw/zinc/60/45/71/553604571.db2.gz VBDJXTFUXVJNDO-FQEVSTJZSA-N 0 3 507.616 3.722 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OCC)N2C1=O ZINC000020182474 553604566 /nfs/dbraw/zinc/60/45/66/553604566.db2.gz VBDJXTFUXVJNDO-HXUWFJFHSA-N 0 3 507.616 3.722 50 0 KHAAHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 ZINC000020255227 553629398 /nfs/dbraw/zinc/62/93/98/553629398.db2.gz XKUSVROCZRHWMS-AHKZPQOWSA-N 0 3 505.707 3.896 50 0 KHAAHN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCN(C)Cc1ccccc1)c1ccc(C(C)C)cc1 ZINC000020323175 553638194 /nfs/dbraw/zinc/63/81/94/553638194.db2.gz XWVOBVZMVGCNQZ-UHFFFAOYSA-N 0 3 511.692 3.604 50 0 KHAAHN Cc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C(C)C)cc2s1 ZINC000020326327 553638821 /nfs/dbraw/zinc/63/88/21/553638821.db2.gz WIEQGUJGVOOPCI-XMMPIXPASA-N 0 3 500.690 3.688 50 0 KHAAHN Cc1nc2ccc(S(=O)(=O)N[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C(C)C)cc2s1 ZINC000020326333 553638868 /nfs/dbraw/zinc/63/88/68/553638868.db2.gz WIEQGUJGVOOPCI-DEOSSOPVSA-N 0 3 500.690 3.688 50 0 KHAAHN CN1CCN(c2ccc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2F)CC1 ZINC000020405852 553646008 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/nfs/dbraw/zinc/00/19/21/554001921.db2.gz FVUQAURFJVHEMB-KQWNVCNZSA-N 0 3 514.598 3.521 50 0 KHAAHN CN(C)CCN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4cccc(Cl)c4)C3=O)c2)CC1 ZINC000034761739 554002265 /nfs/dbraw/zinc/00/22/65/554002265.db2.gz NRPBTRUMAYYXDN-QJOMJCCJSA-N 0 3 513.063 3.896 50 0 KHAAHN CN(C)CCN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4F)C3=O)c2)CC1 ZINC000034761832 554002159 /nfs/dbraw/zinc/00/21/59/554002159.db2.gz SKWNKWMVIWOCSU-HAHDFKILSA-N 0 3 514.598 3.521 50 0 KHAAHN CN1CCN(CCCNC(=O)Nc2c(N)n(-c3cc(F)ccc3F)nc2-c2ccc(Cl)cc2)CC1 ZINC000034785825 554004063 /nfs/dbraw/zinc/00/40/63/554004063.db2.gz SFVLTZTVXSJOQX-UHFFFAOYSA-N 0 3 503.985 3.812 50 0 KHAAHN Cc1ccc(CN2CCN(C(=O)c3[nH]nc4c3CN(C(=O)c3ccc(C(F)(F)F)cc3)CC4)CC2)cc1 ZINC000034790211 554006766 /nfs/dbraw/zinc/00/67/66/554006766.db2.gz LMCVTDUVKIEJQG-UHFFFAOYSA-N 0 3 511.548 3.893 50 0 KHAAHN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000034791489 554007179 /nfs/dbraw/zinc/00/71/79/554007179.db2.gz OZHIBNJKZTWGNX-REWPJTCUSA-N 0 3 535.611 3.513 50 0 KHAAHN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000034791491 554007125 /nfs/dbraw/zinc/00/71/25/554007125.db2.gz OZHIBNJKZTWGNX-NZQKXSOJSA-N 0 3 535.611 3.513 50 0 KHAAHN CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000034791492 554007119 /nfs/dbraw/zinc/00/71/19/554007119.db2.gz OZHIBNJKZTWGNX-OFNKIYASSA-N 0 3 535.611 3.513 50 0 KHAAHN CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000034791494 554007244 /nfs/dbraw/zinc/00/72/44/554007244.db2.gz OZHIBNJKZTWGNX-NFBKMPQASA-N 0 3 535.611 3.513 50 0 KHAAHN CN1C2=C(C(=O)N(CC(=O)NC3CCN(Cc4ccccc4)CC3)C2)[C@@H](c2ccc(C(C)(C)C)cc2)NC1=O ZINC000034792561 554008153 /nfs/dbraw/zinc/00/81/53/554008153.db2.gz OKGDRAGVAKSPRM-MUUNZHRXSA-N 0 3 529.685 3.557 50 0 KHAAHN CN1C2=C(C(=O)N(CC(=O)NC3CCN(Cc4ccccc4)CC3)C2)[C@H](c2ccc(C(C)(C)C)cc2)NC1=O ZINC000034792564 554008126 /nfs/dbraw/zinc/00/81/26/554008126.db2.gz OKGDRAGVAKSPRM-NDEPHWFRSA-N 0 3 529.685 3.557 50 0 KHAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2n(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2=O ZINC000034810765 554010516 /nfs/dbraw/zinc/01/05/16/554010516.db2.gz IEUMMIMTZYCDLQ-UHFFFAOYSA-N 0 3 511.548 3.952 50 0 KHAAHN COc1ccc(Cl)cc1N1CCN(c2nnc(C(=O)NCCN3CCCCC3)c3ccccc32)CC1 ZINC000034838992 554020827 /nfs/dbraw/zinc/02/08/27/554020827.db2.gz JLAKORGARXNJKQ-UHFFFAOYSA-N 0 3 509.054 3.834 50 0 KHAAHN CN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc2c(c1)OCO2 ZINC000034921492 554031648 /nfs/dbraw/zinc/03/16/48/554031648.db2.gz WQHDPNFPFOVMSA-UHFFFAOYSA-N 0 3 500.548 3.526 50 0 KHAAHN COc1ccccc1N1CCN(C(=O)c2cnc(-c3ccccc3)nc2N(C)C2CCN(C)CC2)CC1 ZINC000034922085 554031984 /nfs/dbraw/zinc/03/19/84/554031984.db2.gz OXZWVYPZPCLNBA-UHFFFAOYSA-N 0 3 500.647 3.645 50 0 KHAAHN CCCN1C(=O)c2ccccc2[C@@H](C(=O)N(C)C2CCN(C)CC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928231 554032686 /nfs/dbraw/zinc/03/26/86/554032686.db2.gz QPVXPOZINAQSHR-CLJLJLNGSA-N 0 3 509.647 3.956 50 0 KHAAHN CCCN1C(=O)c2ccccc2[C@@H](C(=O)N(C)C2CCN(C)CC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928232 554032677 /nfs/dbraw/zinc/03/26/77/554032677.db2.gz QPVXPOZINAQSHR-FTJBHMTQSA-N 0 3 509.647 3.956 50 0 KHAAHN CCCN1C(=O)c2ccccc2[C@H](C(=O)N(C)C2CCN(C)CC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928233 554032673 /nfs/dbraw/zinc/03/26/73/554032673.db2.gz QPVXPOZINAQSHR-IZZNHLLZSA-N 0 3 509.647 3.956 50 0 KHAAHN CCCN1C(=O)c2ccccc2[C@H](C(=O)N(C)C2CCN(C)CC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928234 554033048 /nfs/dbraw/zinc/03/30/48/554033048.db2.gz QPVXPOZINAQSHR-UIOOFZCWSA-N 0 3 509.647 3.956 50 0 KHAAHN COc1ccc(C(=O)C2[C@@]3(c4ccccc4NC3=O)[C@@H]3CCCN3[C@]23c2ccccc2NC3=O)cc1OC ZINC000035361865 554044178 /nfs/dbraw/zinc/04/41/78/554044178.db2.gz GKYVNSKNUJRCQJ-RQMUNXDHSA-N 0 3 509.562 3.718 50 0 biogenic KHAAHN COc1ccc(C(=O)[C@H]2[C@@]3(c4ccccc4NC3=O)[C@@H]3CCCN3[C@]23c2ccccc2NC3=O)cc1OC ZINC000035361865 554044175 /nfs/dbraw/zinc/04/41/75/554044175.db2.gz GKYVNSKNUJRCQJ-RQMUNXDHSA-N 0 3 509.562 3.718 50 0 biogenic KHAAHN COc1ccc(C(O)=C2[C@]3(C(=O)Nc4ccccc43)N3CCC[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000035361865 554044173 /nfs/dbraw/zinc/04/41/73/554044173.db2.gz GKYVNSKNUJRCQJ-RQMUNXDHSA-N 0 3 509.562 3.718 50 0 biogenic KHAAHN Cc1ccc(Cn2c3ccccc3nc(N3CCC(C(=O)NCCN4CCCC[C@@H]4C)CC3)c2=O)cc1 ZINC000035372197 554045014 /nfs/dbraw/zinc/04/50/14/554045014.db2.gz SZVBIMMMIDDRTC-QHCPKHFHSA-N 0 3 501.675 3.960 50 0 KHAAHN Cc1ccc(Cn2c3ccccc3nc(N3CCC(C(=O)NCCN4CCCC[C@H]4C)CC3)c2=O)cc1 ZINC000035372200 554044874 /nfs/dbraw/zinc/04/48/74/554044874.db2.gz SZVBIMMMIDDRTC-HSZRJFAPSA-N 0 3 501.675 3.960 50 0 KHAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000035518759 554057682 /nfs/dbraw/zinc/05/76/82/554057682.db2.gz KTQMOAFYOUHWPJ-XXBNENTESA-N 0 3 521.108 3.674 50 0 KHAAHN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000035807468 554076279 /nfs/dbraw/zinc/07/62/79/554076279.db2.gz AQAXVSXRTIGQKY-GURVGDRESA-N 0 3 520.589 3.961 50 0 biogenic KHAAHN COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCC2)C(=O)C2CCC2)cc1OC ZINC000035809002 554077529 /nfs/dbraw/zinc/07/75/29/554077529.db2.gz LJTJZTKTPDQJHQ-UHFFFAOYSA-N 0 3 511.663 3.901 50 0 KHAAHN COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)c1 ZINC000035828098 554079173 /nfs/dbraw/zinc/07/91/73/554079173.db2.gz UUWOXPVNPCBTJI-GURVGDRESA-N 0 3 520.589 3.961 50 0 KHAAHN CC[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1 ZINC000035851315 554083447 /nfs/dbraw/zinc/08/34/47/554083447.db2.gz XQVVPGYIWAGRNI-QFIPXVFZSA-N 0 3 521.666 3.557 50 0 in-vitro KHAAHN O=C(NCCN1CCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000035871572 554086136 /nfs/dbraw/zinc/08/61/36/554086136.db2.gz PQZBCIJUUFDXPQ-AHWVRZQESA-N 0 3 516.608 3.659 50 0 KHAAHN O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000035908105 554092233 /nfs/dbraw/zinc/09/22/33/554092233.db2.gz FYMVXXRPZSBVBD-LSQMVHIFSA-N 0 3 503.565 3.743 50 0 KHAAHN Cc1cc(-c2c(C)nc3scc(CC(=O)NCCN4CCCCC4)n3c2=O)nn1-c1ccc(C)cc1 ZINC000035911591 554095009 /nfs/dbraw/zinc/09/50/09/554095009.db2.gz XOIOHVAEISURBG-UHFFFAOYSA-N 0 3 504.660 3.679 50 0 KHAAHN Cc1cc(-c2c(C)nc3scc(CC(=O)NCCN4CCCCC4)n3c2=O)nn1-c1ccc(F)cc1 ZINC000035911674 554095050 /nfs/dbraw/zinc/09/50/50/554095050.db2.gz CHOXNKDFMSANRJ-UHFFFAOYSA-N 0 3 508.623 3.509 50 0 KHAAHN Cc1cc(-c2c(C)nc3scc(CC(=O)NCCN4CCCCC4)n3c2=O)nn1-c1cccc(C)c1 ZINC000035911865 554095688 /nfs/dbraw/zinc/09/56/88/554095688.db2.gz JRUPOTKUXGEEEI-UHFFFAOYSA-N 0 3 504.660 3.679 50 0 KHAAHN Cc1cc(-c2c(C)nc3scc(CC(=O)NCCN4CCCCC4)n3c2=O)nn1-c1cccc(C)c1C ZINC000035912017 554095901 /nfs/dbraw/zinc/09/59/01/554095901.db2.gz FITMDWHINWEOBU-UHFFFAOYSA-N 0 3 518.687 3.987 50 0 KHAAHN Cc1cc(-c2c(C)nc3scc(CC(=O)NCCN4CCCCC4)n3c2=O)nn1-c1cc(F)ccc1C ZINC000035924735 554097399 /nfs/dbraw/zinc/09/73/99/554097399.db2.gz JTYYHVUAOJPVJP-UHFFFAOYSA-N 0 3 522.650 3.818 50 0 KHAAHN Cc1cc(-c2c(C)nc3scc(CC(=O)NCCN4CCCCC4)n3c2=O)nn1-c1ccccc1F ZINC000035925767 554098174 /nfs/dbraw/zinc/09/81/74/554098174.db2.gz IRAZNYXPLMWFEJ-UHFFFAOYSA-N 0 3 508.623 3.509 50 0 KHAAHN O=C(c1ccc(Cl)cc1)N1CCN(c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926315 554099283 /nfs/dbraw/zinc/09/92/83/554099283.db2.gz CZHMZBRTYSEDKT-UHFFFAOYSA-N 0 3 506.050 3.840 50 0 KHAAHN CC(C)c1ccc(CN2CCN(c3nc(CN4CCN(Cc5ccc(F)cc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926846 554100845 /nfs/dbraw/zinc/10/08/45/554100845.db2.gz RPMKQZKNMPTKRD-UHFFFAOYSA-N 0 3 518.681 3.672 50 0 KHAAHN O=c1cc(CN2CC[NH+](C3CCCCC3)CC2)nc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)[n-]1 ZINC000035926861 554100754 /nfs/dbraw/zinc/10/07/54/554100754.db2.gz ULNIQFCLAZWGEN-UHFFFAOYSA-N 0 3 518.628 3.561 50 0 KHAAHN O=c1cc(CN2CC[NH+](C3CCCCC3)CC2)nc(N2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)[n-]1 ZINC000035926877 554100794 /nfs/dbraw/zinc/10/07/94/554100794.db2.gz NFIGTSYXPWZDLU-UHFFFAOYSA-N 0 3 532.655 3.951 50 0 KHAAHN Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCCN(C)C)c2)n1 ZINC000036038718 554146924 /nfs/dbraw/zinc/14/69/24/554146924.db2.gz KMLVJKOTIZIEMZ-UHFFFAOYSA-N 0 3 508.667 3.834 50 0 KHAAHN COc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CCN(C)C)C(=O)CC(C)C)cc1OC ZINC000036049336 554155187 /nfs/dbraw/zinc/15/51/87/554155187.db2.gz HQJICHQKDQOOHQ-UHFFFAOYSA-N 0 3 507.635 3.931 50 0 KHAAHN Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)cc2)n1 ZINC000036053833 554158717 /nfs/dbraw/zinc/15/87/17/554158717.db2.gz OOUZMTVLTIODIQ-UHFFFAOYSA-N 0 3 508.667 3.834 50 0 KHAAHN COc1ccc(-c2cn(-c3ccc(OC)cc3)c(NC(=O)CN(CCN(C)C)C(=O)CC(C)C)n2)cc1 ZINC000036055627 554159585 /nfs/dbraw/zinc/15/95/85/554159585.db2.gz RQGVCOXTCSRZFK-UHFFFAOYSA-N 0 3 507.635 3.931 50 0 KHAAHN COc1ccc(-c2cn(-c3ccc(OC)cc3)c(NC(=O)CN(CCN(C)C)C(=O)NC(C)(C)C)n2)cc1 ZINC000036058201 554160139 /nfs/dbraw/zinc/16/01/39/554160139.db2.gz KULGFXLUUFDPAX-UHFFFAOYSA-N 0 3 522.650 3.867 50 0 KHAAHN CN(C)CCNC(=O)c1coc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc3c(c2)OCO3)n1 ZINC000036065740 554164816 /nfs/dbraw/zinc/16/48/16/554164816.db2.gz WKDWWPYZYAGHEN-UHFFFAOYSA-N 0 3 504.509 3.916 50 0 KHAAHN CN(C)CCNC(=O)c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccccc2C(F)(F)F)n1 ZINC000036068476 554165502 /nfs/dbraw/zinc/16/55/02/554165502.db2.gz GWJLXMHICFWPMG-UHFFFAOYSA-N 0 3 504.509 3.916 50 0 KHAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccc(C)cc1 ZINC000036069283 554165987 /nfs/dbraw/zinc/16/59/87/554165987.db2.gz LSSRQBAYNUPKHO-UHFFFAOYSA-N 0 3 514.674 3.585 50 0 KHAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1cccs1 ZINC000036069779 554166685 /nfs/dbraw/zinc/16/66/85/554166685.db2.gz RECREPVEBBCVFT-UHFFFAOYSA-N 0 3 520.703 3.646 50 0 KHAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1ccc(C)cc1 ZINC000036069784 554166644 /nfs/dbraw/zinc/16/66/44/554166644.db2.gz KFKYFFZAZVNKJG-UHFFFAOYSA-N 0 3 528.701 3.893 50 0 KHAAHN COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H](O)COCc1ccccc1 ZINC000036249702 554210114 /nfs/dbraw/zinc/21/01/14/554210114.db2.gz YWKKVCFSRCEBNN-VWLOTQADSA-N 0 3 513.610 3.734 50 0 KHAAHN COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H](O)COCc1ccccc1 ZINC000036249703 554210111 /nfs/dbraw/zinc/21/01/11/554210111.db2.gz YWKKVCFSRCEBNN-RUZDIDTESA-N 0 3 513.610 3.734 50 0 KHAAHN COc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COC(C)C)CC2CC2)c1 ZINC000036309313 554217135 /nfs/dbraw/zinc/21/71/35/554217135.db2.gz LMOZQHKGDPOHTA-BWKNWUBXSA-N 0 3 502.677 3.759 50 0 KHAAHN COc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)COC(C)C)CC2CC2)c1 ZINC000036309314 554217248 /nfs/dbraw/zinc/21/72/48/554217248.db2.gz LMOZQHKGDPOHTA-OFVILXPXSA-N 0 3 502.677 3.759 50 0 KHAAHN CN(C)CCN1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3ccc(F)c(Cl)c3)n2)CC1 ZINC000037376240 554235329 /nfs/dbraw/zinc/23/53/29/554235329.db2.gz DVJGIQZQWACBJX-UHFFFAOYSA-N 0 3 509.033 3.600 50 0 KHAAHN COc1ccc(-n2nc3nc(N4CCN(CCN(C)C)CC4)nc(-c4ccc(F)c(Cl)c4)c3c2N)cc1 ZINC000037376734 554235442 /nfs/dbraw/zinc/23/54/42/554235442.db2.gz UVFMIXGVYDAYLB-UHFFFAOYSA-N 0 3 525.032 3.549 50 0 KHAAHN COc1ccc(CN(CCN(C)C)C(=O)CC(C)(C)C)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000037399927 554241707 /nfs/dbraw/zinc/24/17/07/554241707.db2.gz JKLCUMHCAJEKFQ-UHFFFAOYSA-N 0 3 519.664 3.748 50 0 KHAAHN COc1ccc(S(=O)(=O)Oc2cc(CN(CCN(C)C)C(=O)c3ccccc3F)ccc2OC)cc1 ZINC000037399956 554241744 /nfs/dbraw/zinc/24/17/44/554241744.db2.gz ANDDKRLWGSZXCJ-UHFFFAOYSA-N 0 3 516.591 3.815 50 0 KHAAHN COc1ccc(S(=O)(=O)Oc2cc(CN(CCN(C)C)C(=O)c3cccs3)ccc2OC)cc1 ZINC000037400339 554242093 /nfs/dbraw/zinc/24/20/93/554242093.db2.gz GKYWLDCMFFONDV-UHFFFAOYSA-N 0 3 504.630 3.737 50 0 KHAAHN CN(C)CCNC(=O)CN1c2c(c(C(C)(C)C)nn2C(C)(C)C)[C@@H](c2ccccc2F)SCC1=O ZINC000037424478 554244243 /nfs/dbraw/zinc/24/42/43/554244243.db2.gz RPEJIYRECSBXOE-JOCHJYFZSA-N 0 3 503.688 3.922 50 0 KHAAHN CN(C)CCNC(=O)CN1c2c(c(C(C)(C)C)nn2C(C)(C)C)[C@H](c2ccccc2F)SCC1=O ZINC000037424480 554244175 /nfs/dbraw/zinc/24/41/75/554244175.db2.gz RPEJIYRECSBXOE-QFIPXVFZSA-N 0 3 503.688 3.922 50 0 KHAAHN COc1ccccc1[C@H]1SCC(=O)N(CC(=O)NCCN(C)C)c2c1c(C(C)(C)C)nn2C(C)(C)C ZINC000037427905 554247383 /nfs/dbraw/zinc/24/73/83/554247383.db2.gz XTSUVWHQDVGUJZ-HSZRJFAPSA-N 0 3 515.724 3.791 50 0 KHAAHN COc1ccccc1[C@@H]1SCC(=O)N(CC(=O)NCCN(C)C)c2c1c(C(C)(C)C)nn2C(C)(C)C ZINC000037427906 554247376 /nfs/dbraw/zinc/24/73/76/554247376.db2.gz XTSUVWHQDVGUJZ-QHCPKHFHSA-N 0 3 515.724 3.791 50 0 KHAAHN Cc1ccc([C@@H]2c3cc(OCc4nc(C(=O)NCCN(C)C)co4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000037606290 554257356 /nfs/dbraw/zinc/25/73/56/554257356.db2.gz INEMCJUGAGQMHU-HHHXNRCGSA-N 0 3 502.615 3.738 50 0 KHAAHN Cc1ccc([C@H]2c3cc(OCc4nc(C(=O)NCCN(C)C)co4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000037606293 554257344 /nfs/dbraw/zinc/25/73/44/554257344.db2.gz INEMCJUGAGQMHU-MHZLTWQESA-N 0 3 502.615 3.738 50 0 KHAAHN Cc1cccc(N2CCN(CCCNC(=O)[C@@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)C[C@@H]2C)c1 ZINC000038139291 554259879 /nfs/dbraw/zinc/25/98/79/554259879.db2.gz UOSJYDWHBBYCAJ-LOSJGSFVSA-N 0 3 544.748 3.795 50 0 KHAAHN CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S@@]3=O)CC1 ZINC000038146804 554269891 /nfs/dbraw/zinc/26/98/91/554269891.db2.gz QWNOGNCRWUYGBZ-KXQOOQHDSA-N 0 3 534.657 3.520 50 0 KHAAHN CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S@]3=O)CC1 ZINC000038146805 554269858 /nfs/dbraw/zinc/26/98/58/554269858.db2.gz QWNOGNCRWUYGBZ-LHEWISCISA-N 0 3 534.657 3.520 50 0 KHAAHN Cc1cccc(C)c1NC(=O)Cn1c2ccccc2c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c1=O ZINC000038147246 554270155 /nfs/dbraw/zinc/27/01/55/554270155.db2.gz FOYXZCMCJLBSDA-UHFFFAOYSA-N 0 3 581.717 3.980 50 0 KHAAHN CCCN(CCC)CCCNC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC ZINC000040450814 554285914 /nfs/dbraw/zinc/28/59/14/554285914.db2.gz UEJSTTQPZBLZGI-UHFFFAOYSA-N 0 3 530.529 3.540 50 0 KHAAHN COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C ZINC000043203898 554298087 /nfs/dbraw/zinc/29/80/87/554298087.db2.gz GWRSATNRNFYMDI-UHFFFAOYSA-N 0 3 561.609 3.553 50 0 in-man KHAAHN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(Cc4ccccc4)CC3)C2)nn1 ZINC000049605668 554323911 /nfs/dbraw/zinc/32/39/11/554323911.db2.gz IVWCYFMBUSWVQA-RSXGOPAZSA-N 0 3 570.616 3.680 50 0 KHAAHN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(Cc4ccccc4)CC3)C2)nn1 ZINC000049605669 554324008 /nfs/dbraw/zinc/32/40/08/554324008.db2.gz IVWCYFMBUSWVQA-AHWVRZQESA-N 0 3 570.616 3.680 50 0 KHAAHN CCOc1ccc(CN2CCN(C[C@@H](O)COc3ccc(OC[C@@H](O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1 ZINC000049918143 554327357 /nfs/dbraw/zinc/32/73/57/554327357.db2.gz WNUCKYJPYJTWOD-AQOUDTPCSA-N 0 3 662.872 3.599 50 0 KHAAHN CCOc1ccc(CN2CCN(C[C@@H](O)COc3ccc(OC[C@H](O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1 ZINC000049918144 554327317 /nfs/dbraw/zinc/32/73/17/554327317.db2.gz WNUCKYJPYJTWOD-KKLWWLSJSA-N 0 3 662.872 3.599 50 0 KHAAHN CCOc1ccc(CN2CCN(C[C@H](O)COc3ccc(OC[C@@H](O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1 ZINC000049918145 554327301 /nfs/dbraw/zinc/32/73/01/554327301.db2.gz WNUCKYJPYJTWOD-HEVIKAOCSA-N 0 3 662.872 3.599 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(Cl)ccc3OC)N2C1=O ZINC000059503721 554399589 /nfs/dbraw/zinc/39/95/89/554399589.db2.gz BIORHZREEIYZHY-LJQANCHMSA-N 0 3 528.034 3.985 50 0 KHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(Cl)ccc3OC)N2C1=O ZINC000059503722 554399634 /nfs/dbraw/zinc/39/96/34/554399634.db2.gz BIORHZREEIYZHY-IBGZPJMESA-N 0 3 528.034 3.985 50 0 KHAAHN O=C([C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000059515139 554402513 /nfs/dbraw/zinc/40/25/13/554402513.db2.gz HGQMNLXBMWISHV-FQEVSTJZSA-N 0 3 540.549 3.877 50 0 KHAAHN O=C([C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000059515140 554402553 /nfs/dbraw/zinc/40/25/53/554402553.db2.gz HGQMNLXBMWISHV-HXUWFJFHSA-N 0 3 540.549 3.877 50 0 KHAAHN O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1)N1CCN(C2CCCCC2)CC1 ZINC000059515205 554402872 /nfs/dbraw/zinc/40/28/72/554402872.db2.gz YBOHJPGJKXTGII-FQEVSTJZSA-N 0 3 540.549 3.877 50 0 KHAAHN O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1)N1CCN(C2CCCCC2)CC1 ZINC000059515206 554402857 /nfs/dbraw/zinc/40/28/57/554402857.db2.gz YBOHJPGJKXTGII-HXUWFJFHSA-N 0 3 540.549 3.877 50 0 KHAAHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000059596607 554408757 /nfs/dbraw/zinc/40/87/57/554408757.db2.gz YKWIOVOLBUYOAC-XMMPIXPASA-N 0 3 572.131 3.657 50 0 KHAAHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000059596610 554409208 /nfs/dbraw/zinc/40/92/08/554409208.db2.gz YKWIOVOLBUYOAC-DEOSSOPVSA-N 0 3 572.131 3.657 50 0 KHAAHN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(CC)CC)c3nc4c(cccc4F)s3)cc2)CC1 ZINC000060209982 554503642 /nfs/dbraw/zinc/50/36/42/554503642.db2.gz BKMSSSXTEXTXKF-UHFFFAOYSA-N 0 3 591.731 3.887 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000060210032 554503732 /nfs/dbraw/zinc/50/37/32/554503732.db2.gz UYJNWSGPSNHPOE-UHFFFAOYSA-N 0 3 530.672 3.798 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000060210036 554503955 /nfs/dbraw/zinc/50/39/55/554503955.db2.gz BVFLYALRYPSOGZ-KDURUIRLSA-N 0 3 574.725 3.812 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000060210037 554503978 /nfs/dbraw/zinc/50/39/78/554503978.db2.gz BVFLYALRYPSOGZ-RTBURBONSA-N 0 3 574.725 3.812 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000060210038 554503913 /nfs/dbraw/zinc/50/39/13/554503913.db2.gz BVFLYALRYPSOGZ-OALUTQOASA-N 0 3 574.725 3.812 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000060210070 554504112 /nfs/dbraw/zinc/50/41/12/554504112.db2.gz LBVAZOVYKALXQQ-UHFFFAOYSA-N 0 3 544.699 3.841 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000060210074 554503994 /nfs/dbraw/zinc/50/39/94/554503994.db2.gz VZJFHOHKCLQAHQ-BGYRXZFFSA-N 0 3 588.752 3.854 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000060210075 554504031 /nfs/dbraw/zinc/50/40/31/554504031.db2.gz VZJFHOHKCLQAHQ-WOJBJXKFSA-N 0 3 588.752 3.854 50 0 KHAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000060210076 554504072 /nfs/dbraw/zinc/50/40/72/554504072.db2.gz VZJFHOHKCLQAHQ-PMACEKPBSA-N 0 3 588.752 3.854 50 0 KHAAHN COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)N(C)C)cc1 ZINC000066129297 554528872 /nfs/dbraw/zinc/52/88/72/554528872.db2.gz VTWBPEYZNDUMAX-MHZLTWQESA-N 0 3 557.116 3.892 50 0 KHAAHN COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)N(C)C)cc1 ZINC000066129299 554528803 /nfs/dbraw/zinc/52/88/03/554528803.db2.gz VTWBPEYZNDUMAX-HHHXNRCGSA-N 0 3 557.116 3.892 50 0 KHAAHN COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1 ZINC000068120928 554538577 /nfs/dbraw/zinc/53/85/77/554538577.db2.gz MGGBYMDAPCCKCT-UHFFFAOYSA-N 0 3 580.759 3.766 50 0 investigational KHAAHN Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070699829 553617161 /nfs/dbraw/zinc/61/71/61/553617161.db2.gz YQUDPPSPVKGPJG-VVPNKDTJSA-N 0 3 548.599 3.724 50 0 biogenic KHAAHN Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070699832 553617074 /nfs/dbraw/zinc/61/70/74/553617074.db2.gz YQUDPPSPVKGPJG-YIZCCYSQSA-N 0 3 548.599 3.724 50 0 biogenic KHAAHN Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070699835 553617055 /nfs/dbraw/zinc/61/70/55/553617055.db2.gz YQUDPPSPVKGPJG-FOLYNEBTSA-N 0 3 548.599 3.724 50 0 biogenic KHAAHN Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070699837 553617118 /nfs/dbraw/zinc/61/71/18/553617118.db2.gz YQUDPPSPVKGPJG-WZUKXRJWSA-N 0 3 548.599 3.724 50 0 biogenic KHAAHN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000070701004 553620230 /nfs/dbraw/zinc/62/02/30/553620230.db2.gz AQAXVSXRTIGQKY-ZGQJUUMOSA-N 0 3 520.589 3.961 50 0 biogenic KHAAHN CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl ZINC000084617535 553677698 /nfs/dbraw/zinc/67/76/98/553677698.db2.gz YUAALFPUEOYPNX-UHFFFAOYSA-N 0 3 516.071 3.615 50 0 in-vitro KHAAHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 ZINC000095929260 553715199 /nfs/dbraw/zinc/71/51/99/553715199.db2.gz UFPFGVNKHCLJJO-SSKFGXFMSA-N 0 3 500.640 3.850 50 0 investigational KHAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000097954434 553823183 /nfs/dbraw/zinc/82/31/83/553823183.db2.gz OQJYFRXZUDHKGP-NXCFDTQHSA-N 0 3 524.533 3.699 50 0 KHAAHN Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)Cn5nc(C)c6ccccc6c5=O)ccc4n3C)CC2)cc1 ZINC000097955863 553834635 /nfs/dbraw/zinc/83/46/35/553834635.db2.gz FNTGLNRPLHBWSB-UHFFFAOYSA-N 0 3 549.679 3.903 50 0 KHAAHN CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000097956664 553840442 /nfs/dbraw/zinc/84/04/42/553840442.db2.gz IQCKJUKAQJINMK-HUBRGWSESA-N 0 3 618.577 3.615 50 0 in-vitro KHAAHN Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)c(=O)c2ccccc12 ZINC000097956951 553843282 /nfs/dbraw/zinc/84/32/82/553843282.db2.gz SHHQPRBXTRNRQA-UHFFFAOYSA-N 0 3 535.652 3.595 50 0 KHAAHN c1ccc(CN2CCN(c3nc(N4CCN(Cc5ccccc5)CC4)nc(N4CCN(Cc5ccccc5)CC4)n3)CC2)cc1 ZINC000097961240 553876358 /nfs/dbraw/zinc/87/63/58/553876358.db2.gz DQJWJYQCLPOYNC-UHFFFAOYSA-N 0 3 603.819 3.838 50 0 KHAAHN COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1)C(C)(C)NC(C)(C)C2 ZINC000097963585 553892007 /nfs/dbraw/zinc/89/20/07/553892007.db2.gz KGWVSVTXCAXHAM-IYBDPMFKSA-N 0 3 549.715 3.744 50 0 KHAAHN COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc1)C(C)(C)NC(C)(C)C2 ZINC000097963586 553892052 /nfs/dbraw/zinc/89/20/52/553892052.db2.gz KGWVSVTXCAXHAM-HOTGVXAUSA-N 0 3 549.715 3.744 50 0 KHAAHN COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)C(C)(C)NC(C)(C)C2 ZINC000097963587 553891999 /nfs/dbraw/zinc/89/19/99/553891999.db2.gz KGWVSVTXCAXHAM-HZPDHXFCSA-N 0 3 549.715 3.744 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000097995447 554034935 /nfs/dbraw/zinc/03/49/35/554034935.db2.gz LENCEFCQRSFUSM-HHHXNRCGSA-N 0 3 623.776 3.570 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000097995448 554035026 /nfs/dbraw/zinc/03/50/26/554035026.db2.gz LENCEFCQRSFUSM-MHZLTWQESA-N 0 3 623.776 3.570 50 0 KHAAHN CC1(C)[C@H](C(=O)OC[C@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000097997132 571361072 /nfs/dbraw/zinc/36/10/72/571361072.db2.gz IQISTGJVJKTXQY-HZELUQEQSA-N 0 3 716.964 3.899 50 0 KHAAHN CC1(C)[C@@H](C(=O)OC[C@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000097997133 571361074 /nfs/dbraw/zinc/36/10/74/571361074.db2.gz IQISTGJVJKTXQY-SYKKNCJSSA-N 0 3 716.964 3.899 50 0 KHAAHN O=S(=O)(c1ccc(OC[C@H](O)CN2CCCCCC2)cc1)c1ccc(OC[C@H](O)CN2CCCCCC2)cc1 ZINC000097998441 554041340 /nfs/dbraw/zinc/04/13/40/554041340.db2.gz HDBJJWZSDLMCGS-CLJLJLNGSA-N 0 3 560.757 3.751 50 0 KHAAHN O=S(=O)(c1ccc(OC[C@H](O)CN2CCCCCC2)cc1)c1ccc(OC[C@@H](O)CN2CCCCCC2)cc1 ZINC000097998442 554041433 /nfs/dbraw/zinc/04/14/33/554041433.db2.gz HDBJJWZSDLMCGS-WMPKNSHKSA-N 0 3 560.757 3.751 50 0 KHAAHN O=S(=O)(c1ccc(OC[C@@H](O)CN2CCCCCC2)cc1)c1ccc(OC[C@@H](O)CN2CCCCCC2)cc1 ZINC000097998443 554041357 /nfs/dbraw/zinc/04/13/57/554041357.db2.gz HDBJJWZSDLMCGS-UIOOFZCWSA-N 0 3 560.757 3.751 50 0 KHAAHN CCOc1ccc(Cn2c(SCC(=O)N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@@H]43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC ZINC000098005093 554056827 /nfs/dbraw/zinc/05/68/27/554056827.db2.gz DQWQQZLGVYVIAK-ZCYQVOJMSA-N 0 3 632.787 3.514 50 0 KHAAHN CCOc1ccc(Cn2c(SCC(=O)N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@H]43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC ZINC000098005094 554056891 /nfs/dbraw/zinc/05/68/91/554056891.db2.gz DQWQQZLGVYVIAK-UKILVPOCSA-N 0 3 632.787 3.514 50 0 KHAAHN COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCCN(C)C)C(=O)CS[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000098012094 554087399 /nfs/dbraw/zinc/08/73/99/554087399.db2.gz IMEISUIRVQNIBH-HHHXNRCGSA-N 0 3 579.723 3.754 50 0 KHAAHN COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCCN(C)C)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000098012095 554087636 /nfs/dbraw/zinc/08/76/36/554087636.db2.gz IMEISUIRVQNIBH-MHZLTWQESA-N 0 3 579.723 3.754 50 0 KHAAHN CCc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1 ZINC000098015028 554095130 /nfs/dbraw/zinc/09/51/30/554095130.db2.gz GTILDLRKCXOVDH-UHFFFAOYSA-N 0 3 548.713 3.551 50 0 KHAAHN COCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)cc2)n1 ZINC000098015245 554097261 /nfs/dbraw/zinc/09/72/61/554097261.db2.gz GWCAZVLGWAWYKN-UHFFFAOYSA-N 0 3 538.693 3.672 50 0 KHAAHN O=C1C[C@H](NCCc2ccc(Cl)cc2)C(=O)N1c1ccc(N2C(=O)C[C@H](NCCc3ccc(Cl)cc3)C2=O)cc1 ZINC000098044509 554128853 /nfs/dbraw/zinc/12/88/53/554128853.db2.gz SKLKNVNGXAFCCC-UIOOFZCWSA-N 0 3 579.484 3.922 50 0 KHAAHN CCCOc1ccc(N2C(=O)C[C@H](NCCCCCCN[C@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 ZINC000100095754 554216519 /nfs/dbraw/zinc/21/65/19/554216519.db2.gz UIZBCCFUSRDCKD-NSOVKSMOSA-N 0 3 578.710 3.968 50 0 KHAAHN O=C1C[C@@H](NCCCCCCN[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000100570363 554421914 /nfs/dbraw/zinc/42/19/14/554421914.db2.gz SFWUSFPEFDFHJV-FGZHOGPDSA-N 0 3 531.440 3.697 50 0 KHAAHN O=C1C[C@H](NCCCCCCN[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000100570365 554421900 /nfs/dbraw/zinc/42/19/00/554421900.db2.gz SFWUSFPEFDFHJV-VXKWHMMOSA-N 0 3 531.440 3.697 50 0 KHAAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C(=O)N1c1ccc(Br)cc1 ZINC000100844435 554490912 /nfs/dbraw/zinc/49/09/12/554490912.db2.gz GTHPUBGMNHZGTL-NEWJYFPISA-N 0 3 540.377 3.924 50 0 KHAAHN COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C ZINC000100911009 554517577 /nfs/dbraw/zinc/51/75/77/554517577.db2.gz QRBKIRKKUKQYED-KRWDZBQOSA-N 0 3 549.715 3.746 50 0 KHAAHN COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C ZINC000100911013 554517668 /nfs/dbraw/zinc/51/76/68/554517668.db2.gz QRBKIRKKUKQYED-QGZVFWFLSA-N 0 3 549.715 3.746 50 0 KHAAHN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101110089 554641391 /nfs/dbraw/zinc/64/13/91/554641391.db2.gz RSXWDBTWPRRKSO-XTQYNZLPSA-N 0 3 548.599 3.878 50 0 KHAAHN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101110091 554641308 /nfs/dbraw/zinc/64/13/08/554641308.db2.gz RSXWDBTWPRRKSO-ACIRYHQQSA-N 0 3 548.599 3.878 50 0 KHAAHN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101110094 554641352 /nfs/dbraw/zinc/64/13/52/554641352.db2.gz RSXWDBTWPRRKSO-WEBZSHJMSA-N 0 3 548.599 3.878 50 0 KHAAHN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101110098 554641285 /nfs/dbraw/zinc/64/12/85/554641285.db2.gz RSXWDBTWPRRKSO-BESNRVDSSA-N 0 3 548.599 3.878 50 0 KHAAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000101114676 554642558 /nfs/dbraw/zinc/64/25/58/554642558.db2.gz WWHDJJDKTKLCPB-CYXNTTPDSA-N 0 3 542.523 3.838 50 0 KHAAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000101125877 554645214 /nfs/dbraw/zinc/64/52/14/554645214.db2.gz OQJYFRXZUDHKGP-CYXNTTPDSA-N 0 3 524.533 3.699 50 0 KHAAHN COCCOCOC1CCCC2(C)C1C(Oc1ccc(OC)cc1)C(OC(C)=O)C1(O)CCC(C(OCOC)C2O)C1(C)C ZINC000101142121 554653853 /nfs/dbraw/zinc/65/38/53/554653853.db2.gz BVKQPROPPGPISH-MKYKOLQSSA-N 0 3 624.768 3.717 50 0 KHAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202438 554673111 /nfs/dbraw/zinc/67/31/11/554673111.db2.gz NJFVTGFMZWOVIM-KBBGZRRDSA-N 0 3 618.606 3.559 50 0 biogenic KHAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202443 554673123 /nfs/dbraw/zinc/67/31/23/554673123.db2.gz NJFVTGFMZWOVIM-YQXAMQIPSA-N 0 3 618.606 3.559 50 0 biogenic KHAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000101205643 554675627 /nfs/dbraw/zinc/67/56/27/554675627.db2.gz FSSDOOXNORRSON-ZORDVFMASA-N 0 3 627.786 3.654 50 0 biogenic KHAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000101205645 554675654 /nfs/dbraw/zinc/67/56/54/554675654.db2.gz FSSDOOXNORRSON-PWRLTIQESA-N 0 3 627.786 3.654 50 0 biogenic KHAAHN CCN1CCN(CCCN2C(=S)N(c3cccc(SC)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000101216250 554683207 /nfs/dbraw/zinc/68/32/07/554683207.db2.gz ULWDMVGKLZSMBB-XMMPIXPASA-N 0 3 543.734 3.906 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3cccc(SC)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000101216255 554683179 /nfs/dbraw/zinc/68/31/79/554683179.db2.gz ULWDMVGKLZSMBB-DEOSSOPVSA-N 0 3 543.734 3.906 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)c(Cl)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000101216259 554683160 /nfs/dbraw/zinc/68/31/60/554683160.db2.gz DSRXRYRVFSCDSM-HSZRJFAPSA-N 0 3 562.111 3.846 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)c(Cl)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000101216262 554683182 /nfs/dbraw/zinc/68/31/82/554683182.db2.gz DSRXRYRVFSCDSM-QHCPKHFHSA-N 0 3 562.111 3.846 50 0 KHAAHN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216280 554683214 /nfs/dbraw/zinc/68/32/14/554683214.db2.gz TXEUGXPAVZWBTM-AREMUKBSSA-N 0 3 597.807 3.944 50 0 KHAAHN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216283 554683220 /nfs/dbraw/zinc/68/32/20/554683220.db2.gz TXEUGXPAVZWBTM-SANMLTNESA-N 0 3 597.807 3.944 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000101216349 554683496 /nfs/dbraw/zinc/68/34/96/554683496.db2.gz VFHQFEXDRMANDT-XMMPIXPASA-N 0 3 544.121 3.707 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000101216353 554683510 /nfs/dbraw/zinc/68/35/10/554683510.db2.gz VFHQFEXDRMANDT-DEOSSOPVSA-N 0 3 544.121 3.707 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000101216383 554683394 /nfs/dbraw/zinc/68/33/94/554683394.db2.gz LZFGVOWCWMYWFH-HSZRJFAPSA-N 0 3 532.085 3.838 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000101216386 554683503 /nfs/dbraw/zinc/68/35/03/554683503.db2.gz LZFGVOWCWMYWFH-QHCPKHFHSA-N 0 3 532.085 3.838 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216388 554683401 /nfs/dbraw/zinc/68/34/01/554683401.db2.gz UOOKEYMYSOEBSK-AREMUKBSSA-N 0 3 555.720 3.973 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216392 554683519 /nfs/dbraw/zinc/68/35/19/554683519.db2.gz UOOKEYMYSOEBSK-SANMLTNESA-N 0 3 555.720 3.973 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216409 554683632 /nfs/dbraw/zinc/68/36/32/554683632.db2.gz OSQMLYCNJLNWQA-HHHXNRCGSA-N 0 3 567.756 3.843 50 0 KHAAHN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216412 554683642 /nfs/dbraw/zinc/68/36/42/554683642.db2.gz OSQMLYCNJLNWQA-MHZLTWQESA-N 0 3 567.756 3.843 50 0 KHAAHN CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1 ZINC000101232310 554689653 /nfs/dbraw/zinc/68/96/53/554689653.db2.gz GDNWFSDNPNJWKQ-HKBQPEDESA-N 0 3 543.668 3.607 50 0 KHAAHN CCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1 ZINC000101232313 554689598 /nfs/dbraw/zinc/68/95/98/554689598.db2.gz GDNWFSDNPNJWKQ-WJOKGBTCSA-N 0 3 543.668 3.607 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCN3CCC(C)CC3)C2=S)cc1 ZINC000101254092 554694487 /nfs/dbraw/zinc/69/44/87/554694487.db2.gz FJAWSIBNLDKSRU-VWLOTQADSA-N 0 3 552.697 3.935 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCN3CCC(C)CC3)C2=S)cc1 ZINC000101254094 554694466 /nfs/dbraw/zinc/69/44/66/554694466.db2.gz FJAWSIBNLDKSRU-RUZDIDTESA-N 0 3 552.697 3.935 50 0 KHAAHN CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101254712 554695161 /nfs/dbraw/zinc/69/51/61/554695161.db2.gz GGDWLPRNDUANNO-RUZDIDTESA-N 0 3 541.693 3.583 50 0 KHAAHN CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101254715 554695582 /nfs/dbraw/zinc/69/55/82/554695582.db2.gz GGDWLPRNDUANNO-VWLOTQADSA-N 0 3 541.693 3.583 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000101254744 554695531 /nfs/dbraw/zinc/69/55/31/554695531.db2.gz KDYLXUGANADELW-XMMPIXPASA-N 0 3 544.121 3.707 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000101254746 554695536 /nfs/dbraw/zinc/69/55/36/554695536.db2.gz KDYLXUGANADELW-DEOSSOPVSA-N 0 3 544.121 3.707 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101254767 554695550 /nfs/dbraw/zinc/69/55/50/554695550.db2.gz DFDDDJYRNCYDDD-RUZDIDTESA-N 0 3 586.158 3.875 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101254769 554695575 /nfs/dbraw/zinc/69/55/75/554695575.db2.gz DFDDDJYRNCYDDD-VWLOTQADSA-N 0 3 586.158 3.875 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Br)cc2)CC1 ZINC000101254950 554695946 /nfs/dbraw/zinc/69/59/46/554695946.db2.gz BOFQNNXBDBVOTL-XMMPIXPASA-N 0 3 588.572 3.816 50 0 KHAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1 ZINC000101254953 554696139 /nfs/dbraw/zinc/69/61/39/554696139.db2.gz BOFQNNXBDBVOTL-DEOSSOPVSA-N 0 3 588.572 3.816 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101254966 554696257 /nfs/dbraw/zinc/69/62/57/554696257.db2.gz NTAQMIOTFUKDBI-RUZDIDTESA-N 0 3 630.609 3.984 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101254969 554696119 /nfs/dbraw/zinc/69/61/19/554696119.db2.gz NTAQMIOTFUKDBI-VWLOTQADSA-N 0 3 630.609 3.984 50 0 KHAAHN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1 ZINC000101255470 554696724 /nfs/dbraw/zinc/69/67/24/554696724.db2.gz IQYWFUHXKBTQGC-RUZDIDTESA-N 0 3 552.697 3.935 50 0 KHAAHN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCN2CCC(C)CC2)cc1 ZINC000101255476 554696702 /nfs/dbraw/zinc/69/67/02/554696702.db2.gz IQYWFUHXKBTQGC-VWLOTQADSA-N 0 3 552.697 3.935 50 0 KHAAHN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCN2CCC(C)CC2)cc1 ZINC000101255497 554696800 /nfs/dbraw/zinc/69/68/00/554696800.db2.gz PGGRTEYLGSCINL-RUZDIDTESA-N 0 3 552.697 3.935 50 0 KHAAHN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCN2CCC(C)CC2)cc1 ZINC000101255503 554696679 /nfs/dbraw/zinc/69/66/79/554696679.db2.gz PGGRTEYLGSCINL-VWLOTQADSA-N 0 3 552.697 3.935 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2ccc(C)cc2)C2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]21 ZINC000101263084 554697608 /nfs/dbraw/zinc/69/76/08/554697608.db2.gz LQLRQKTUJUBULQ-TZRRMPRUSA-N 0 3 505.958 3.926 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2ccc(C)cc2)C2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]21 ZINC000101263086 554697691 /nfs/dbraw/zinc/69/76/91/554697691.db2.gz LQLRQKTUJUBULQ-SGNDLWITSA-N 0 3 505.958 3.926 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2ccc(C)cc2)C2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@H]21 ZINC000101263089 554697702 /nfs/dbraw/zinc/69/77/02/554697702.db2.gz LQLRQKTUJUBULQ-KMDXXIMOSA-N 0 3 505.958 3.926 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2cccc(OC)c2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000101263270 554697790 /nfs/dbraw/zinc/69/77/90/554697790.db2.gz AMFVOBVQPAZLTE-DSITVLBTSA-N 0 3 515.566 3.671 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2cccc(OC)c2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000101263275 554697904 /nfs/dbraw/zinc/69/79/04/554697904.db2.gz AMFVOBVQPAZLTE-SDHSZQHLSA-N 0 3 515.566 3.671 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2cc(OC)ccc2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000101263280 554697878 /nfs/dbraw/zinc/69/78/78/554697878.db2.gz GRGDDCPETQHNPN-ZNZIZOMTSA-N 0 3 515.566 3.671 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2cc(OC)ccc2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000101263284 554697861 /nfs/dbraw/zinc/69/78/61/554697861.db2.gz GRGDDCPETQHNPN-CYXNTTPDSA-N 0 3 515.566 3.671 50 0 KHAAHN O=C(CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000101329643 554730320 /nfs/dbraw/zinc/73/03/20/554730320.db2.gz ZOTZLRKHELHZAI-UHFFFAOYSA-N 0 3 607.633 3.992 50 0 KHAAHN CCc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)cc1 ZINC000101329893 554730696 /nfs/dbraw/zinc/73/06/96/554730696.db2.gz AITVBVYODXQBCU-UHFFFAOYSA-N 0 3 581.717 3.925 50 0 KHAAHN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)cc1 ZINC000101329895 554730691 /nfs/dbraw/zinc/73/06/91/554730691.db2.gz ORHSTEKXUJUAOA-UHFFFAOYSA-N 0 3 567.690 3.671 50 0 KHAAHN O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000101329897 554730669 /nfs/dbraw/zinc/73/06/69/554730669.db2.gz XDSWMKCXGVVYIV-UHFFFAOYSA-N 0 3 585.749 3.731 50 0 KHAAHN CCOc1ccccc1NC(=O)Cn1c2ccccc2c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c1=O ZINC000101329904 554730709 /nfs/dbraw/zinc/73/07/09/554730709.db2.gz AVBAXKYDPVUNLF-UHFFFAOYSA-N 0 3 597.716 3.762 50 0 KHAAHN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)c(C)c1 ZINC000101329907 554730617 /nfs/dbraw/zinc/73/06/17/554730617.db2.gz BGONIDJRABYZSZ-UHFFFAOYSA-N 0 3 581.717 3.980 50 0 KHAAHN O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2F)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000101329912 554730653 /nfs/dbraw/zinc/73/06/53/554730653.db2.gz DRODJHNRDLOSAD-UHFFFAOYSA-N 0 3 571.653 3.502 50 0 KHAAHN O=C(Cn1c2ccccc2c(=O)n(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c1=O)NC1CCCC1 ZINC000101330010 554730622 /nfs/dbraw/zinc/73/06/22/554730622.db2.gz TZYQXFSAUNOTIN-UHFFFAOYSA-N 0 3 593.728 3.665 50 0 KHAAHN O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2F)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000101330354 554731258 /nfs/dbraw/zinc/73/12/58/554731258.db2.gz NTMIRIUVWNQDPS-UHFFFAOYSA-N 0 3 585.680 3.892 50 0 KHAAHN O=C(CCCn1c(=O)c2ccccc2n(CC(=O)c2ccc(F)cc2)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000101330761 554731427 /nfs/dbraw/zinc/73/14/27/554731427.db2.gz JTESUKFKAVJQRK-UHFFFAOYSA-N 0 3 556.638 3.746 50 0 KHAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000101370930 1066194807 /nfs/dbraw/zinc/19/48/07/1066194807.db2.gz DYOCWWPWLNGNCL-VWLOTQADSA-N 0 3 541.696 3.659 50 0 KHAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000101370936 1066194896 /nfs/dbraw/zinc/19/48/96/1066194896.db2.gz DYOCWWPWLNGNCL-RUZDIDTESA-N 0 3 541.696 3.659 50 0 KHAAHN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101384885 554749019 /nfs/dbraw/zinc/74/90/19/554749019.db2.gz LGCAMOACTWRKSG-XTQYNZLPSA-N 0 3 547.615 3.911 50 0 KHAAHN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101384889 554749031 /nfs/dbraw/zinc/74/90/31/554749031.db2.gz LGCAMOACTWRKSG-ACIRYHQQSA-N 0 3 547.615 3.911 50 0 KHAAHN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101384896 554748987 /nfs/dbraw/zinc/74/89/87/554748987.db2.gz LGCAMOACTWRKSG-WEBZSHJMSA-N 0 3 547.615 3.911 50 0 KHAAHN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000101384902 554748973 /nfs/dbraw/zinc/74/89/73/554748973.db2.gz LGCAMOACTWRKSG-BESNRVDSSA-N 0 3 547.615 3.911 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NC1CCCCC1 ZINC000101385420 554749458 /nfs/dbraw/zinc/74/94/58/554749458.db2.gz GXSAZTUASRRZDG-RUZDIDTESA-N 0 3 558.708 3.566 50 0 KHAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NC1CCCCC1 ZINC000101385423 554749442 /nfs/dbraw/zinc/74/94/42/554749442.db2.gz GXSAZTUASRRZDG-VWLOTQADSA-N 0 3 558.708 3.566 50 0 KHAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O ZINC000101385459 554749713 /nfs/dbraw/zinc/74/97/13/554749713.db2.gz LEHZJXXSRAGFET-JOCHJYFZSA-N 0 3 545.596 3.871 50 0 KHAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O ZINC000101385464 554749693 /nfs/dbraw/zinc/74/96/93/554749693.db2.gz LEHZJXXSRAGFET-QFIPXVFZSA-N 0 3 545.596 3.871 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)NC1CCCCC1 ZINC000101385713 554750155 /nfs/dbraw/zinc/75/01/55/554750155.db2.gz VDNMWJZKBCBENR-RUZDIDTESA-N 0 3 558.708 3.566 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)NC1CCCCC1 ZINC000101385718 554750267 /nfs/dbraw/zinc/75/02/67/554750267.db2.gz VDNMWJZKBCBENR-VWLOTQADSA-N 0 3 558.708 3.566 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N32)c1 ZINC000101385762 554750222 /nfs/dbraw/zinc/75/02/22/554750222.db2.gz GCEHHWOYYBRVTD-AREMUKBSSA-N 0 3 582.686 3.765 50 0 KHAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N32)c1 ZINC000101385768 554750303 /nfs/dbraw/zinc/75/03/03/554750303.db2.gz GCEHHWOYYBRVTD-SANMLTNESA-N 0 3 582.686 3.765 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)Nc1ccccc1F ZINC000101385920 554750486 /nfs/dbraw/zinc/75/04/86/554750486.db2.gz FORYMKGPXYTXRO-RUZDIDTESA-N 0 3 570.650 3.895 50 0 KHAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)Nc1ccccc1F ZINC000101385923 554750451 /nfs/dbraw/zinc/75/04/51/554750451.db2.gz FORYMKGPXYTXRO-VWLOTQADSA-N 0 3 570.650 3.895 50 0 KHAAHN CN(C(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)C1CCCCC1 ZINC000101385925 554750525 /nfs/dbraw/zinc/75/05/25/554750525.db2.gz ASXBTFSXPFNACS-AREMUKBSSA-N 0 3 572.735 3.908 50 0 KHAAHN CN(C(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)C1CCCCC1 ZINC000101385929 554750504 /nfs/dbraw/zinc/75/05/04/554750504.db2.gz ASXBTFSXPFNACS-SANMLTNESA-N 0 3 572.735 3.908 50 0 KHAAHN COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)c1 ZINC000101392263 554756001 /nfs/dbraw/zinc/75/60/01/554756001.db2.gz UUWOXPVNPCBTJI-XZSHTLEFSA-N 0 3 520.589 3.961 50 0 KHAAHN COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@]32C(=O)Nc3c2ccc(C)c3C)c1 ZINC000101392268 554755946 /nfs/dbraw/zinc/75/59/46/554755946.db2.gz UUWOXPVNPCBTJI-PCEYSVKOSA-N 0 3 520.589 3.961 50 0 KHAAHN COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)N[C@@]32C(=O)Nc3c2ccc(C)c3C)c1 ZINC000101392272 554756021 /nfs/dbraw/zinc/75/60/21/554756021.db2.gz UUWOXPVNPCBTJI-ZGQJUUMOSA-N 0 3 520.589 3.961 50 0 KHAAHN CCCCN(CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)Cc1ccccc1 ZINC000101415201 554764456 /nfs/dbraw/zinc/76/44/56/554764456.db2.gz WJDQWACBGRSXCZ-UHFFFAOYSA-N 0 3 538.714 3.745 50 0 KHAAHN CCCN1CCN(CCCNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000101415292 554764402 /nfs/dbraw/zinc/76/44/02/554764402.db2.gz SHKRMAYOZGTAAX-UHFFFAOYSA-N 0 3 551.091 3.687 50 0 KHAAHN CC(C)N(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1=O)Cc1ccccc1 ZINC000101415548 554764608 /nfs/dbraw/zinc/76/46/08/554764608.db2.gz KIEIMOLSXHLMNO-ZRZAMGCNSA-N 0 3 552.741 3.846 50 0 KHAAHN CC(C)N(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1=O)Cc1ccccc1 ZINC000101415552 554764603 /nfs/dbraw/zinc/76/46/03/554764603.db2.gz KIEIMOLSXHLMNO-GOTSBHOMSA-N 0 3 552.741 3.846 50 0 KHAAHN CC(C)N(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1=O)Cc1ccccc1 ZINC000101415556 554764614 /nfs/dbraw/zinc/76/46/14/554764614.db2.gz KIEIMOLSXHLMNO-DHIUTWEWSA-N 0 3 552.741 3.846 50 0 KHAAHN CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@@]3=O)CC1 ZINC000101454555 554776464 /nfs/dbraw/zinc/77/64/64/554776464.db2.gz YZTBRJRFDWYVCE-KXQOOQHDSA-N 0 3 534.657 3.520 50 0 KHAAHN CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@]3=O)CC1 ZINC000101454556 554776455 /nfs/dbraw/zinc/77/64/55/554776455.db2.gz YZTBRJRFDWYVCE-LHEWISCISA-N 0 3 534.657 3.520 50 0 KHAAHN CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2[S@@]3=O)CC1 ZINC000101455125 554776977 /nfs/dbraw/zinc/77/69/77/554776977.db2.gz DPFHKYFYEQZDCS-LDLOPFEMSA-N 0 3 544.721 3.998 50 0 KHAAHN CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2[S@]3=O)CC1 ZINC000101455132 554776904 /nfs/dbraw/zinc/77/69/04/554776904.db2.gz DPFHKYFYEQZDCS-KDXMTYKHSA-N 0 3 544.721 3.998 50 0 KHAAHN Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCCCCC2)CC1 ZINC000101501708 554788716 /nfs/dbraw/zinc/78/87/16/554788716.db2.gz NAXMHYCVFQAJNO-VQHVLOKHSA-N 0 3 536.645 3.825 50 0 KHAAHN Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCC(C)CC2)CC1 ZINC000101501774 554788745 /nfs/dbraw/zinc/78/87/45/554788745.db2.gz VTQHNPLLURYOAW-GQCTYLIASA-N 0 3 536.645 3.680 50 0 KHAAHN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1 ZINC000101503005 554789265 /nfs/dbraw/zinc/78/92/65/554789265.db2.gz LGCAMOACTWRKSG-XDZDDBEASA-N 0 3 547.615 3.911 50 0 KHAAHN CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1 ZINC000101503010 554789244 /nfs/dbraw/zinc/78/92/44/554789244.db2.gz LGCAMOACTWRKSG-MYECLKKLSA-N 0 3 547.615 3.911 50 0 KHAAHN CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCN3CCC(Cc4ccccc4)CC3)CC2)cc1 ZINC000101511922 554793100 /nfs/dbraw/zinc/79/31/00/554793100.db2.gz JYSZDYGVTVUJGJ-UHFFFAOYSA-N 0 3 554.757 3.801 50 0 KHAAHN CCOc1cc2sc(N3CCC(C(=O)NCCCN4CCN(CC)CC4)CC3)nc2cc1Br ZINC000101582962 554801003 /nfs/dbraw/zinc/80/10/03/554801003.db2.gz QHAYCUPBWBKJLN-UHFFFAOYSA-N 0 3 538.556 3.818 50 0 KHAAHN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1 ZINC000101592566 554803178 /nfs/dbraw/zinc/80/31/78/554803178.db2.gz RSXWDBTWPRRKSO-XDZDDBEASA-N 0 3 548.599 3.878 50 0 KHAAHN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1 ZINC000101592572 554803088 /nfs/dbraw/zinc/80/30/88/554803088.db2.gz RSXWDBTWPRRKSO-MYECLKKLSA-N 0 3 548.599 3.878 50 0 KHAAHN COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 ZINC000101618162 554806405 /nfs/dbraw/zinc/80/64/05/554806405.db2.gz VVOUDPOJJXOYGZ-FQLXRVMXSA-N 0 3 546.737 3.999 50 0 KHAAHN COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 ZINC000101618164 554806380 /nfs/dbraw/zinc/80/63/80/554806380.db2.gz VVOUDPOJJXOYGZ-WDYNHAJCSA-N 0 3 546.737 3.999 50 0 KHAAHN COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 ZINC000101618167 554806398 /nfs/dbraw/zinc/80/63/98/554806398.db2.gz VVOUDPOJJXOYGZ-URLMMPGGSA-N 0 3 546.737 3.999 50 0 KHAAHN COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 ZINC000101618171 554806726 /nfs/dbraw/zinc/80/67/26/554806726.db2.gz VVOUDPOJJXOYGZ-VMPREFPWSA-N 0 3 546.737 3.999 50 0 KHAAHN COc1ccccc1CN1CCC(CNC(=O)CCc2c(C)nc3nc(CNC(=O)OC(C)(C)C)nn3c2C)CC1 ZINC000101625455 554811300 /nfs/dbraw/zinc/81/13/00/554811300.db2.gz 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524.346 3.857 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2cccc(Br)c2)C2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21 ZINC000101644792 554815117 /nfs/dbraw/zinc/81/51/17/554815117.db2.gz KRELAXVLAXJLST-FKBYEOEOSA-N 0 3 524.346 3.857 50 0 KHAAHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000101666605 554822586 /nfs/dbraw/zinc/82/25/86/554822586.db2.gz OOHDSSLHWXRQAY-WLBXEJSFSA-N 0 3 535.733 3.519 50 0 KHAAHN CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OCC)c1OCC ZINC000101670256 554823536 /nfs/dbraw/zinc/82/35/36/554823536.db2.gz NTBYYUDSFSRPBS-VWLOTQADSA-N 0 3 575.710 3.611 50 0 KHAAHN CCOc1ccccc1CN1CCC(CNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1 ZINC000101680972 554828484 /nfs/dbraw/zinc/82/84/84/554828484.db2.gz PTPBSPWYFVTJJX-UHFFFAOYSA-N 0 3 566.724 3.743 50 0 KHAAHN C[C@H](C(=O)N1CCN(CCOc2cccc(CN(C)Cc3cccs3)c2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000101740953 1066198608 /nfs/dbraw/zinc/19/86/08/1066198608.db2.gz AHLNBAGOVJNQEP-QFIPXVFZSA-N 0 3 545.709 3.943 50 0 KHAAHN C[C@@H](C(=O)N1CCN(CCOc2cccc(CN(C)Cc3cccs3)c2)CC1)c1n[nH]c(=O)c2ccccc21 ZINC000101740956 1066198685 /nfs/dbraw/zinc/19/86/85/1066198685.db2.gz AHLNBAGOVJNQEP-JOCHJYFZSA-N 0 3 545.709 3.943 50 0 KHAAHN COc1ccc(CN2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1OC ZINC000101811782 554839807 /nfs/dbraw/zinc/83/98/07/554839807.db2.gz SXHNYXKNOOZPST-FCHUYYIVSA-N 0 3 549.599 3.965 50 0 KHAAHN COc1ccc(OC)c(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(C3CCN(C)CC3)CC2)c1 ZINC000101993371 554864233 /nfs/dbraw/zinc/86/42/33/554864233.db2.gz ZNDMOSYVQXSXLX-IZLXSDGUSA-N 0 3 556.748 3.817 50 0 KHAAHN C[C@@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)ccc2N1C(=O)C1CC1 ZINC000102050578 554870783 /nfs/dbraw/zinc/87/07/83/554870783.db2.gz CNXUKLMFUZCXQR-JOCHJYFZSA-N 0 3 564.752 3.556 50 0 KHAAHN C[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)ccc2N1C(=O)C1CC1 ZINC000102050586 554870792 /nfs/dbraw/zinc/87/07/92/554870792.db2.gz CNXUKLMFUZCXQR-QFIPXVFZSA-N 0 3 564.752 3.556 50 0 KHAAHN CN1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000102132070 554886201 /nfs/dbraw/zinc/88/62/01/554886201.db2.gz ZOWDUODFXDGTDF-UHFFFAOYSA-N 0 3 546.663 3.632 50 0 KHAAHN CN(C)CCN(Cc1ccccc1)C(=O)CN1CCN(C(=O)c2csc(Nc3cccc(Cl)c3)n2)CC1 ZINC000102155350 554889870 /nfs/dbraw/zinc/88/98/70/554889870.db2.gz KBSNQTGOZZGZAV-UHFFFAOYSA-N 0 3 541.121 3.888 50 0 KHAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1F ZINC000102191949 554894901 /nfs/dbraw/zinc/89/49/01/554894901.db2.gz CZLBPDNXRLFZMM-UHFFFAOYSA-N 0 3 562.690 3.814 50 0 KHAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000102191968 554894945 /nfs/dbraw/zinc/89/49/45/554894945.db2.gz RGNBUSNODOBXJF-UHFFFAOYSA-N 0 3 562.690 3.814 50 0 KHAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccccc1Cl ZINC000102193695 554895126 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/nfs/dbraw/zinc/89/76/45/554897645.db2.gz PTEICSHLCNUTCA-FQEVSTJZSA-N 0 3 536.098 3.576 50 0 KHAAHN Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(C5CCCCC5)CC4)C3)c2)no1 ZINC000102214042 554897595 /nfs/dbraw/zinc/89/75/95/554897595.db2.gz PTEICSHLCNUTCA-HXUWFJFHSA-N 0 3 536.098 3.576 50 0 KHAAHN O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 ZINC000102215157 554898171 /nfs/dbraw/zinc/89/81/71/554898171.db2.gz IGWQKMHWIUAEJZ-RPLLCQBOSA-N 0 3 545.650 3.752 50 0 KHAAHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 ZINC000102398569 554919479 /nfs/dbraw/zinc/91/94/79/554919479.db2.gz IUONLQIHESDKBD-UHFFFAOYSA-N 0 3 537.664 3.875 50 0 KHAAHN COc1ccc(CN2C[C@H](C(=O)NCCCN3CCOCC3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102420437 554925418 /nfs/dbraw/zinc/92/54/18/554925418.db2.gz HKXUIYJDINQPEG-LBNVMWSVSA-N 0 3 551.728 3.548 50 0 KHAAHN O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 ZINC000102428682 554926272 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CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000102862103 555091961 /nfs/dbraw/zinc/09/19/61/555091961.db2.gz NYIWAIRPVICZMQ-DSNGMDLFSA-N 0 3 502.523 3.932 50 0 KHAAHN O=C(NCCCN(Cc1ccco1)C1CCCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000102867473 555097018 /nfs/dbraw/zinc/09/70/18/555097018.db2.gz FVRNZDWBEPEVJR-XZOQPEGZSA-N 0 3 516.689 3.525 50 0 KHAAHN O=C(NCCCN(Cc1ccco1)C1CCCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000102867476 555096992 /nfs/dbraw/zinc/09/69/92/555096992.db2.gz FVRNZDWBEPEVJR-DHIUTWEWSA-N 0 3 516.689 3.525 50 0 KHAAHN COCCN(CCOC)C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000102939942 555168526 /nfs/dbraw/zinc/16/85/26/555168526.db2.gz LOKDUNPJXLPMPA-KRWDZBQOSA-N 0 3 608.258 3.959 50 0 KHAAHN COCCN(CCOC)C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000102939945 555168543 /nfs/dbraw/zinc/16/85/43/555168543.db2.gz LOKDUNPJXLPMPA-QGZVFWFLSA-N 0 3 608.258 3.959 50 0 KHAAHN O=c1cc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)[nH]1 ZINC000102976944 555186520 /nfs/dbraw/zinc/18/65/20/555186520.db2.gz RXYNXXAHLXMQBB-UHFFFAOYSA-N 0 3 540.634 3.819 50 0 KHAAHN O=c1cc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)[n-]1 ZINC000102976944 555186517 /nfs/dbraw/zinc/18/65/17/555186517.db2.gz RXYNXXAHLXMQBB-UHFFFAOYSA-N 0 3 540.634 3.819 50 0 KHAAHN COc1cccc(CO[C@@]2(C(=O)NCCN(C)C)C[C@H]3OC(C)(C)O[C@H]3[C@@H](OCc3c(F)cccc3F)C2)c1 ZINC000103024027 555214318 /nfs/dbraw/zinc/21/43/18/555214318.db2.gz UYCHPBQETHMPIC-XWDJFTLGSA-N 0 3 548.627 3.806 50 0 KHAAHN COc1cccc(CO[C@@]2(C(=O)NCCN(C)C)C[C@H]3OC(C)(C)O[C@H]3[C@H](OCc3c(F)cccc3F)C2)c1 ZINC000103024030 555214290 /nfs/dbraw/zinc/21/42/90/555214290.db2.gz UYCHPBQETHMPIC-NANFOGFDSA-N 0 3 548.627 3.806 50 0 KHAAHN CCN1C2=C(C(=O)N(CCC(=O)N3CCN(C4CCCC4)CC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000103054836 555236567 /nfs/dbraw/zinc/23/65/67/555236567.db2.gz INKGXTBOSQIHKM-DEOSSOPVSA-N 0 3 534.488 3.653 50 0 KHAAHN CCN1C2=C(C(=O)N(CCC(=O)N3CCN(C4CCCC4)CC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000103054839 555236589 /nfs/dbraw/zinc/23/65/89/555236589.db2.gz INKGXTBOSQIHKM-XMMPIXPASA-N 0 3 534.488 3.653 50 0 KHAAHN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)N(C)C3CCN(C)CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103058302 555239123 /nfs/dbraw/zinc/23/91/23/555239123.db2.gz IZZRDTAKVGENNT-URXFXBBRSA-N 0 3 549.638 3.855 50 0 KHAAHN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)N(C)C3CCN(C)CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103058304 555239076 /nfs/dbraw/zinc/23/90/76/555239076.db2.gz IZZRDTAKVGENNT-XUZZJYLKSA-N 0 3 549.638 3.855 50 0 KHAAHN CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)N(C)C3CCN(C)CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103058308 555239130 /nfs/dbraw/zinc/23/91/30/555239130.db2.gz IZZRDTAKVGENNT-QPPBQGQZSA-N 0 3 549.638 3.855 50 0 KHAAHN CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)N(C)C3CCN(C)CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103058309 555239143 /nfs/dbraw/zinc/23/91/43/555239143.db2.gz IZZRDTAKVGENNT-ZJSXRUAMSA-N 0 3 549.638 3.855 50 0 KHAAHN CCN1C2=C(C(=O)N(CC(=O)NC3CCN(Cc4ccccc4)CC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000103058318 555239156 /nfs/dbraw/zinc/23/91/56/555239156.db2.gz PDXAYISOJZSMDY-SANMLTNESA-N 0 3 556.494 3.957 50 0 KHAAHN CCN1C2=C(C(=O)N(CC(=O)NC3CCN(Cc4ccccc4)CC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000103058320 555239135 /nfs/dbraw/zinc/23/91/35/555239135.db2.gz PDXAYISOJZSMDY-AREMUKBSSA-N 0 3 556.494 3.957 50 0 KHAAHN CN(C)CCNC(=O)[C@]1(OCc2ccccc2F)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2cccc(F)c2F)C1 ZINC000103124800 555292804 /nfs/dbraw/zinc/29/28/04/555292804.db2.gz KYKFUYQIDMSSFA-UNVADFLRSA-N 0 3 536.591 3.936 50 0 KHAAHN CN(C)CCNC(=O)[C@]1(OCc2ccccc2F)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2cccc(F)c2F)C1 ZINC000103124804 555292791 /nfs/dbraw/zinc/29/27/91/555292791.db2.gz KYKFUYQIDMSSFA-XVTSZCMISA-N 0 3 536.591 3.936 50 0 KHAAHN O=C1C[C@@H](NCCc2ccc(Cl)cc2)C(=O)N1c1ccc(N2C(=O)C[C@H](NCCc3ccc(Cl)cc3)C2=O)cc1 ZINC000103128910 555297258 /nfs/dbraw/zinc/29/72/58/555297258.db2.gz SKLKNVNGXAFCCC-WMPKNSHKSA-N 0 3 579.484 3.922 50 0 KHAAHN CN(C)CCN(Cc1ccccc1)C(=O)CCN1CC2=C(C1=O)[C@H](c1cccc(Cl)c1Cl)NC(=O)N2C ZINC000103137740 555308084 /nfs/dbraw/zinc/30/80/84/555308084.db2.gz FIVGXTXRPUMMLW-VWLOTQADSA-N 0 3 544.483 3.766 50 0 KHAAHN CN(C)CCN(Cc1ccccc1)C(=O)CCN1CC2=C(C1=O)[C@@H](c1cccc(Cl)c1Cl)NC(=O)N2C ZINC000103137743 555308118 /nfs/dbraw/zinc/30/81/18/555308118.db2.gz FIVGXTXRPUMMLW-RUZDIDTESA-N 0 3 544.483 3.766 50 0 KHAAHN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c1 ZINC000103278073 555350390 /nfs/dbraw/zinc/35/03/90/555350390.db2.gz PWPJJVQHWJJHCS-VWLOTQADSA-N 0 3 505.644 3.977 50 0 KHAAHN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c1 ZINC000103278076 555350414 /nfs/dbraw/zinc/35/04/14/555350414.db2.gz PWPJJVQHWJJHCS-RUZDIDTESA-N 0 3 505.644 3.977 50 0 KHAAHN CN(C)CCNC(=O)CN1c2c(c(C(C)(C)C)nn2-c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)SCC1=O ZINC000103280652 555351466 /nfs/dbraw/zinc/35/14/66/555351466.db2.gz WENYDZVUVLBJAZ-AREMUKBSSA-N 0 3 567.687 3.885 50 0 KHAAHN CN(C)CCNC(=O)CN1c2c(c(C(C)(C)C)nn2-c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)SCC1=O ZINC000103280655 555351516 /nfs/dbraw/zinc/35/15/16/555351516.db2.gz WENYDZVUVLBJAZ-SANMLTNESA-N 0 3 567.687 3.885 50 0 KHAAHN O[C@@H](COc1ccc(OC[C@@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)cc1)CN1CCN(C/C=C\c2ccccc2)CC1 ZINC000103299604 555355481 /nfs/dbraw/zinc/35/54/81/555355481.db2.gz SEGWBOXPYGSJHJ-OVPGOKHDSA-N 0 3 626.842 3.828 50 0 KHAAHN O[C@@H](COc1ccc(OC[C@@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1)CN1CCN(C/C=C\c2ccccc2)CC1 ZINC000103299609 555355448 /nfs/dbraw/zinc/35/54/48/555355448.db2.gz SEGWBOXPYGSJHJ-QJBAYURCSA-N 0 3 626.842 3.828 50 0 KHAAHN O[C@@H](COc1ccc(OC[C@@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)cc1)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000103299612 555355463 /nfs/dbraw/zinc/35/54/63/555355463.db2.gz SEGWBOXPYGSJHJ-ITSHYFOKSA-N 0 3 626.842 3.828 50 0 KHAAHN CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(CCO)C[C@H]12 ZINC000103405470 555391827 /nfs/dbraw/zinc/39/18/27/555391827.db2.gz WYIVSGKTNNUPOE-JTHBVZDNSA-N 0 3 503.828 3.551 50 0 KHAAHN CCN1CCC[C@H]1CNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 ZINC000103582109 555451557 /nfs/dbraw/zinc/45/15/57/555451557.db2.gz VJPKZSNKKBQLCA-CYFREDJKSA-N 0 3 501.425 3.864 50 0 KHAAHN CCN1CCC[C@@H]1CNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000103582116 555451494 /nfs/dbraw/zinc/45/14/94/555451494.db2.gz SSMVSHYGRCXYNC-VGSWGCGISA-N 0 3 507.816 3.900 50 0 KHAAHN CCN1CCC[C@H]1CNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000103582123 555451526 /nfs/dbraw/zinc/45/15/26/555451526.db2.gz SSMVSHYGRCXYNC-JTSKRJEESA-N 0 3 507.816 3.900 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2cccc(OC)c2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000103588357 555452129 /nfs/dbraw/zinc/45/21/29/555452129.db2.gz AMFVOBVQPAZLTE-DSNGMDLFSA-N 0 3 515.566 3.671 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2cc(OC)ccc2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000103588370 555452224 /nfs/dbraw/zinc/45/22/24/555452224.db2.gz GRGDDCPETQHNPN-UODIDJSMSA-N 0 3 515.566 3.671 50 0 KHAAHN Cc1cccc(N2CCN(CCCNC(=O)[C@@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)C[C@H]2C)c1 ZINC000103711669 555464630 /nfs/dbraw/zinc/46/46/30/555464630.db2.gz UOSJYDWHBBYCAJ-JWQCQUIFSA-N 0 3 544.748 3.795 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2cccc(Br)c2)C2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]21 ZINC000103869234 571368097 /nfs/dbraw/zinc/36/80/97/571368097.db2.gz KRELAXVLAXJLST-BHIFYINESA-N 0 3 524.346 3.857 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2cccc(Br)c2)C2=C([O-])N(c3cccc(F)c3)C(=O)[C@@H]21 ZINC000103869234 571368096 /nfs/dbraw/zinc/36/80/96/571368096.db2.gz KRELAXVLAXJLST-BHIFYINESA-N 0 3 524.346 3.857 50 0 KHAAHN COc1cccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c1 ZINC000103869298 571368082 /nfs/dbraw/zinc/36/80/82/571368082.db2.gz IZTDELJNRZBKSB-XPWALMASSA-N 0 3 536.382 3.726 50 0 KHAAHN COc1cccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3=C([O-])N(c4ccccc4OC)C(=O)[C@@H]32)c1 ZINC000103869298 571368081 /nfs/dbraw/zinc/36/80/81/571368081.db2.gz IZTDELJNRZBKSB-XPWALMASSA-N 0 3 536.382 3.726 50 0 KHAAHN COc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1 ZINC000103869309 571368186 /nfs/dbraw/zinc/36/81/86/571368186.db2.gz PMCUTHWPEIWBKJ-XPWALMASSA-N 0 3 536.382 3.726 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2ccc(C(=O)OC)cc2)NN3C(=O)c2cccc(Br)c2)cc1 ZINC000104784430 571386137 /nfs/dbraw/zinc/38/61/37/571386137.db2.gz JJKHRUMLKKOJSF-TZRRMPRUSA-N 0 3 578.419 3.894 50 0 KHAAHN COc1ccccc1N1C(=O)C2[C@H](C1=O)[C@H](c1ccc(OC)c(OC)c1OC)NN2C(=O)c1cccc(Br)c1 ZINC000104784483 571386168 /nfs/dbraw/zinc/38/61/68/571386168.db2.gz LYDQTRGNAUVGPG-XPWALMASSA-N 0 3 596.434 3.743 50 0 KHAAHN COc1ccccc1N1C(=O)C2[C@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1OC)NN2C(=O)c1cccc(Br)c1 ZINC000104784487 571386186 /nfs/dbraw/zinc/38/61/86/571386186.db2.gz LYDQTRGNAUVGPG-DNVJHFABSA-N 0 3 596.434 3.743 50 0 KHAAHN O=C(NCCN1CCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104916654 571387607 /nfs/dbraw/zinc/38/76/07/571387607.db2.gz PQZBCIJUUFDXPQ-AOYPEHQESA-N 0 3 516.608 3.659 50 0 KHAAHN O=C(NCCN1CCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104916657 571387561 /nfs/dbraw/zinc/38/75/61/571387561.db2.gz PQZBCIJUUFDXPQ-AZGAKELHSA-N 0 3 516.608 3.659 50 0 KHAAHN O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104919779 571387808 /nfs/dbraw/zinc/38/78/08/571387808.db2.gz FYMVXXRPZSBVBD-JBRSBNLGSA-N 0 3 503.565 3.743 50 0 KHAAHN O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104919781 571387859 /nfs/dbraw/zinc/38/78/59/571387859.db2.gz FYMVXXRPZSBVBD-SONWIMMPSA-N 0 3 503.565 3.743 50 0 KHAAHN COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)COC(C)C)CC2CC2)c1 ZINC000105004206 571389119 /nfs/dbraw/zinc/38/91/19/571389119.db2.gz LMOZQHKGDPOHTA-SQJMNOBHSA-N 0 3 502.677 3.759 50 0 KHAAHN CCN1CCC[C@@H]1CNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000108450027 571425015 /nfs/dbraw/zinc/42/50/15/571425015.db2.gz LWGSDZZKBRFSEJ-RDGATRHJSA-N 0 3 580.726 3.656 50 0 biogenic KHAAHN CCN1CCC[C@H]1CNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000108450030 571424995 /nfs/dbraw/zinc/42/49/95/571424995.db2.gz LWGSDZZKBRFSEJ-DHLKQENFSA-N 0 3 580.726 3.656 50 0 biogenic KHAAHN COc1ccc(CCN(C(=O)CN2C(=O)c3ccccc3C2=O)C2(C(=O)Nc3ccc4c(ccn4C)c3)CCN(C)CC2)cc1OC ZINC000108834885 571426818 /nfs/dbraw/zinc/42/68/18/571426818.db2.gz SXHIUVWXDRFLFP-UHFFFAOYSA-N 0 3 637.737 3.966 50 0 KHAAHN O=C(N/C(=C\c1ccc(SC(=S)N2CCOCC2)o1)C(=O)N1CCN(c2ccncc2)CC1)c1ccccc1 ZINC000113564228 571440684 /nfs/dbraw/zinc/44/06/84/571440684.db2.gz ZPEXFBLUAVXYIF-GFMRDNFCSA-N 0 3 563.705 3.504 50 0 KHAAHN CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 ZINC000115723221 571443373 /nfs/dbraw/zinc/44/33/73/571443373.db2.gz UFPFGVNKHCLJJO-HVETUWLQSA-N 0 3 500.640 3.850 50 0 KHAAHN CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 ZINC000115723223 571443400 /nfs/dbraw/zinc/44/34/00/571443400.db2.gz UFPFGVNKHCLJJO-XGRCMKMKSA-N 0 3 500.640 3.850 50 0 KHAAHN CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 ZINC000116345872 571443282 /nfs/dbraw/zinc/44/32/82/571443282.db2.gz UFPFGVNKHCLJJO-NPFVIJTESA-N 0 3 500.640 3.850 50 0 KHAAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@@H]2C1=O ZINC000137884108 571450829 /nfs/dbraw/zinc/45/08/29/571450829.db2.gz MEHWUOBAAVYLLW-KKUQBAQOSA-N 0 3 508.534 3.999 50 0 KHAAHN CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl ZINC000146905479 571456775 /nfs/dbraw/zinc/45/67/75/571456775.db2.gz BCSHRERPHLTPEE-NRFANRHFSA-N 0 3 580.133 3.843 50 0 investigational KHAAHN O=C(NCCN1CCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000169677244 571554853 /nfs/dbraw/zinc/55/48/53/571554853.db2.gz PQZBCIJUUFDXPQ-RSXGOPAZSA-N 0 3 516.608 3.659 50 0 KHAAHN O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000169677248 571554713 /nfs/dbraw/zinc/55/47/13/571554713.db2.gz FYMVXXRPZSBVBD-ARNLJNQMSA-N 0 3 503.565 3.743 50 0 KHAAHN COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COC(C)C)CC2CC2)c1 ZINC000169677858 571555248 /nfs/dbraw/zinc/55/52/48/571555248.db2.gz LMOZQHKGDPOHTA-PXDATVDWSA-N 0 3 502.677 3.759 50 0 KHAAHN COc1cccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c1 ZINC000169697041 571558796 /nfs/dbraw/zinc/55/87/96/571558796.db2.gz IZTDELJNRZBKSB-RJGXRXQPSA-N 0 3 536.382 3.726 50 0 KHAAHN COc1ccccc1[C@@H]1NN(C(=O)c2cccc(Br)c2)C2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21 ZINC000169704073 571558990 /nfs/dbraw/zinc/55/89/90/571558990.db2.gz KRELAXVLAXJLST-FDFHNCONSA-N 0 3 524.346 3.857 50 0 KHAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000225380556 571747903 /nfs/dbraw/zinc/74/79/03/571747903.db2.gz NJFVTGFMZWOVIM-YTXSASNOSA-N 0 3 618.606 3.559 50 0 KHAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000225380585 571747808 /nfs/dbraw/zinc/74/78/08/571747808.db2.gz NJFVTGFMZWOVIM-UHASXDTDSA-N 0 3 618.606 3.559 50 0 KHAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000225401925 571771284 /nfs/dbraw/zinc/77/12/84/571771284.db2.gz FSSDOOXNORRSON-RNBBJCFKSA-N 0 3 627.786 3.654 50 0 KHAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000225401969 571771305 /nfs/dbraw/zinc/77/13/05/571771305.db2.gz FSSDOOXNORRSON-PAFPPNBASA-N 0 3 627.786 3.654 50 0 KHAAHN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CCCC[C@@H]4CC)C3)cc21 ZINC000226651863 572139647 /nfs/dbraw/zinc/13/96/47/572139647.db2.gz PDHUCTZMUHAVDS-SFTDATJTSA-N 0 3 583.593 3.530 50 0 KHAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000226825032 572142672 /nfs/dbraw/zinc/14/26/72/572142672.db2.gz OQJYFRXZUDHKGP-JIMJEQGWSA-N 0 3 524.533 3.699 50 0 KHAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C ZINC000226902479 572145374 /nfs/dbraw/zinc/14/53/74/572145374.db2.gz WWHDJJDKTKLCPB-JIMJEQGWSA-N 0 3 542.523 3.838 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000229967945 572174784 /nfs/dbraw/zinc/17/47/84/572174784.db2.gz NYIWAIRPVICZMQ-ISJGIBHGSA-N 0 3 502.523 3.932 50 0 KHAAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O ZINC000230032429 572180048 /nfs/dbraw/zinc/18/00/48/572180048.db2.gz MEHWUOBAAVYLLW-TWJOJJKGSA-N 0 3 508.534 3.999 50 0 KHAAHN Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(OC(=O)c2ccnn2C)cc1 ZINC000230032429 572180047 /nfs/dbraw/zinc/18/00/47/572180047.db2.gz MEHWUOBAAVYLLW-TWJOJJKGSA-N 0 3 508.534 3.999 50 0 KHAAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O ZINC000230032434 572180145 /nfs/dbraw/zinc/18/01/45/572180145.db2.gz MEHWUOBAAVYLLW-UODIDJSMSA-N 0 3 508.534 3.999 50 0 KHAAHN Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(OC(=O)c2ccnn2C)cc1 ZINC000230032434 572180142 /nfs/dbraw/zinc/18/01/42/572180142.db2.gz MEHWUOBAAVYLLW-UODIDJSMSA-N 0 3 508.534 3.999 50 0 KHAAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@@H]2C1=O ZINC000230032441 572180166 /nfs/dbraw/zinc/18/01/66/572180166.db2.gz MEHWUOBAAVYLLW-JIMJEQGWSA-N 0 3 508.534 3.999 50 0 KHAAHN Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(OC(=O)c2ccnn2C)cc1 ZINC000230032441 572180164 /nfs/dbraw/zinc/18/01/64/572180164.db2.gz MEHWUOBAAVYLLW-JIMJEQGWSA-N 0 3 508.534 3.999 50 0 KHAAHN CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 ZINC000231558892 562881185 /nfs/dbraw/zinc/88/11/85/562881185.db2.gz DJOVLOYCGXNVPI-UHFFFAOYSA-N 0 3 555.601 3.897 50 0 in-vitro KHAAHN Cc1ccc(CN2CC[C@H](CNC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)C2)cc1 ZINC000245228501 572205340 /nfs/dbraw/zinc/20/53/40/572205340.db2.gz CILHQSKOHBAUFX-RPWUZVMVSA-N 0 3 501.679 3.716 50 0 KHAAHN Cc1ccc(CN2CC[C@@H](CNC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)C2)cc1 ZINC000245228502 572205361 /nfs/dbraw/zinc/20/53/61/572205361.db2.gz CILHQSKOHBAUFX-ZEQRLZLVSA-N 0 3 501.679 3.716 50 0 KHAAHN Cc1cccc(N2CCN(CCCNC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)C[C@@H]2C)c1 ZINC000245228581 562881307 /nfs/dbraw/zinc/88/13/07/562881307.db2.gz UOSJYDWHBBYCAJ-DQEYMECFSA-N 0 3 544.748 3.795 50 0 KHAAHN Cc1cccc(N2CCN(CCCNC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)C[C@H]2C)c1 ZINC000245228582 562881321 /nfs/dbraw/zinc/88/13/21/562881321.db2.gz UOSJYDWHBBYCAJ-RPBOFIJWSA-N 0 3 544.748 3.795 50 0 KHAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000245237488 572211047 /nfs/dbraw/zinc/21/10/47/572211047.db2.gz KTQMOAFYOUHWPJ-AUSIDOKSSA-N 0 3 521.108 3.674 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2cccc(OC)c2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000245294807 572226194 /nfs/dbraw/zinc/22/61/94/572226194.db2.gz AMFVOBVQPAZLTE-UBFVSLLYSA-N 0 3 515.566 3.671 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2cc(OC)ccc2OC)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000245295526 572226646 /nfs/dbraw/zinc/22/66/46/572226646.db2.gz GRGDDCPETQHNPN-TWJOJJKGSA-N 0 3 515.566 3.671 50 0 KHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2ccc(C(=O)OC)cc2)NN3C(=O)c2cccc(Br)c2)cc1 ZINC000245343243 572238171 /nfs/dbraw/zinc/23/81/71/572238171.db2.gz JJKHRUMLKKOJSF-WXFUMESZSA-N 0 3 578.419 3.894 50 0 KHAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000245391927 572240568 /nfs/dbraw/zinc/24/05/68/572240568.db2.gz NYIWAIRPVICZMQ-UBFVSLLYSA-N 0 3 502.523 3.932 50 0 KHAAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C(=O)N1c1ccc(Br)cc1 ZINC000247708347 572243433 /nfs/dbraw/zinc/24/34/33/572243433.db2.gz GTHPUBGMNHZGTL-NAVOZUGXSA-N 0 3 540.377 3.924 50 0 KHAAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C(=O)N1c1ccc(Br)cc1 ZINC000247708349 572243449 /nfs/dbraw/zinc/24/34/49/572243449.db2.gz GTHPUBGMNHZGTL-SBFWRKJZSA-N 0 3 540.377 3.924 50 0 KHAAHN CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(CCO)C[C@H]12 ZINC000248050234 572252904 /nfs/dbraw/zinc/25/29/04/572252904.db2.gz WYIVSGKTNNUPOE-GMAHTHKFSA-N 0 3 503.828 3.551 50 0 KHAAHN CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 ZINC000248323040 572258009 /nfs/dbraw/zinc/25/80/09/572258009.db2.gz XJUIYSBCARVXIM-DHLKQENFSA-N 0 3 500.521 3.968 50 0 KHAAHN CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 ZINC000248323041 572257993 /nfs/dbraw/zinc/25/79/93/572257993.db2.gz XJUIYSBCARVXIM-WIOPSUGQSA-N 0 3 500.521 3.968 50 0 KHAAHN CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 ZINC000248341881 572258433 /nfs/dbraw/zinc/25/84/33/572258433.db2.gz ZXKWAJAZDIDWSO-DHLKQENFSA-N 0 3 511.420 3.711 50 0 KHAAHN CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 ZINC000248341884 572258430 /nfs/dbraw/zinc/25/84/30/572258430.db2.gz ZXKWAJAZDIDWSO-WIOPSUGQSA-N 0 3 511.420 3.711 50 0 KHAAHN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CCCC[C@H]4CC)C3)cc21 ZINC000251819247 572259514 /nfs/dbraw/zinc/25/95/14/572259514.db2.gz PDHUCTZMUHAVDS-LEWJYISDSA-N 0 3 583.593 3.530 50 0 KHAAHN COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253410196 572287398 /nfs/dbraw/zinc/28/73/98/572287398.db2.gz MXUIRDGANIEINE-DEOSSOPVSA-N 0 3 568.715 3.513 50 0 KHAAHN O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)[C@@H]1CCCN(C(=O)c2ccccc2)CCC(=O)NCC1 ZINC000257181736 1066295357 /nfs/dbraw/zinc/29/53/57/1066295357.db2.gz FXADKSXZMODRGS-RUZDIDTESA-N 0 3 522.665 3.603 50 0 KHAAHN O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)[C@H]1CCCN(C(=O)c2ccccc2)CCC(=O)NCC1 ZINC000257181738 1066295334 /nfs/dbraw/zinc/29/53/34/1066295334.db2.gz FXADKSXZMODRGS-VWLOTQADSA-N 0 3 522.665 3.603 50 0 KHAAHN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)NCCN2CCC(Cc3ccccc3)CC2)OCO4)cc(OC)c1OC ZINC000257192870 1066498001 /nfs/dbraw/zinc/49/80/01/1066498001.db2.gz RBQLBIKMGVQTFA-QIUCNVDHSA-N 0 3 632.754 3.916 50 0 KHAAHN O=C(CN1CCCCCC1)N1CCCCCCNC(=O)[C@@H]2C[C@@H](c3nc(Cc4ccccc4)no3)C[C@@H]21 ZINC000257193689 1066498207 /nfs/dbraw/zinc/49/82/07/1066498207.db2.gz RYEBVPQDIXUCRV-SDHSZQHLSA-N 0 3 507.679 3.917 50 0 KHAAHN O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NCCN1CCOCC1 ZINC000299769537 572135607 /nfs/dbraw/zinc/13/56/07/572135607.db2.gz NYGPYWAORVKEPD-BHBYDHKZSA-N 0 3 587.731 3.947 50 0 KHAAHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)CC1 ZINC000299775071 572136339 /nfs/dbraw/zinc/13/63/39/572136339.db2.gz JMYDXACANRWPCS-UHFFFAOYSA-N 0 3 543.693 3.937 50 0 KHAAHN COc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C/C=C/c3ccccc3)C2)c(OC)c1C ZINC000299781155 1066318938 /nfs/dbraw/zinc/31/89/38/1066318938.db2.gz KNWMBYWERWHLQQ-XFUVCZHPSA-N 0 3 500.643 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