smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000000631528 551505445 /nfs/dbraw/zinc/50/54/45/551505445.db2.gz HBWNKIWICXCBGU-YMSBRDKKSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000631531 551505383 /nfs/dbraw/zinc/50/53/83/551505383.db2.gz HBWNKIWICXCBGU-IGSWSUAKSA-N 0 0 507.612 2.882 50 10 KFCARN O=C1c2nnn(Cc3ccccc3Cn3nnc4c3C(=O)c3ccccc3C4=O)c2C(=O)c2ccccc21 ZINC000000643689 551507148 /nfs/dbraw/zinc/50/71/48/551507148.db2.gz OWESLWGOICMYRA-UHFFFAOYSA-N 0 0 500.474 2.517 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000653636 551513155 /nfs/dbraw/zinc/51/31/55/551513155.db2.gz BAFBWAGROKVNPJ-YMSBRDKKSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000653639 551513125 /nfs/dbraw/zinc/51/31/25/551513125.db2.gz BAFBWAGROKVNPJ-IGSWSUAKSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000000655368 551513865 /nfs/dbraw/zinc/51/38/65/551513865.db2.gz RGQKPLINGCLMJI-FCKOQQNDSA-N 0 0 505.596 2.790 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000000655371 551513898 /nfs/dbraw/zinc/51/38/98/551513898.db2.gz RGQKPLINGCLMJI-DLBLZJNESA-N 0 0 505.596 2.790 50 10 KFCARN CCOc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(I)c1O ZINC000000665706 551517153 /nfs/dbraw/zinc/51/71/53/551517153.db2.gz SEPQICOZNINNTP-NVNXTCNLSA-N 0 0 527.340 2.849 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000678391 551522608 /nfs/dbraw/zinc/52/26/08/551522608.db2.gz QYYRTFLBQRQDGV-FCKOQQNDSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000678395 551522621 /nfs/dbraw/zinc/52/26/21/551522621.db2.gz QYYRTFLBQRQDGV-DLBLZJNESA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000693904 551528011 /nfs/dbraw/zinc/52/80/11/551528011.db2.gz VATQZPQDAIPFME-MFUBYVTQSA-N 0 0 505.596 2.901 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000693910 551528014 /nfs/dbraw/zinc/52/80/14/551528014.db2.gz VATQZPQDAIPFME-RWTNITNYSA-N 0 0 505.596 2.901 50 10 KFCARN CCNC(=S)N1CCN(CCNC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC1 ZINC000000719683 551536102 /nfs/dbraw/zinc/53/61/02/551536102.db2.gz UESIZWAYAGMYSW-SAPNQHFASA-N 0 0 525.626 2.937 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000753571 551541612 /nfs/dbraw/zinc/54/16/12/551541612.db2.gz GGWUFOADNMATKI-FCKOQQNDSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000753573 551541649 /nfs/dbraw/zinc/54/16/49/551541649.db2.gz GGWUFOADNMATKI-DLBLZJNESA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000001022628 551597270 /nfs/dbraw/zinc/59/72/70/551597270.db2.gz VOKUJTAVKQZGLS-WLGHQHAYSA-N 0 0 507.612 2.969 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000001022629 551597265 /nfs/dbraw/zinc/59/72/65/551597265.db2.gz VOKUJTAVKQZGLS-DLBLZJNESA-N 0 0 507.612 2.969 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000001022630 551597212 /nfs/dbraw/zinc/59/72/12/551597212.db2.gz VOKUJTAVKQZGLS-NLZIUFDSSA-N 0 0 507.612 2.969 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000001022631 551597230 /nfs/dbraw/zinc/59/72/30/551597230.db2.gz VOKUJTAVKQZGLS-FCKOQQNDSA-N 0 0 507.612 2.969 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000001082170 551606174 /nfs/dbraw/zinc/60/61/74/551606174.db2.gz UMNDFHWTALFGQT-YMSBRDKKSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000001082172 551606268 /nfs/dbraw/zinc/60/62/68/551606268.db2.gz UMNDFHWTALFGQT-IGSWSUAKSA-N 0 0 507.612 2.882 50 10 KFCARN Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1 ZINC000001099155 551608636 /nfs/dbraw/zinc/60/86/36/551608636.db2.gz FVPFEWODIZGLMI-JAIQZWGSSA-N 0 0 522.608 2.970 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000001217097 1059781672 /nfs/dbraw/zinc/78/16/72/1059781672.db2.gz LKPFMEHYXDRZEK-RNHBDSLOSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000001217099 1059781631 /nfs/dbraw/zinc/78/16/31/1059781631.db2.gz LKPFMEHYXDRZEK-FQWPPLDYSA-N 0 0 507.612 2.882 50 10 KFCARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(C(=O)OCC)CC2)SC1=S ZINC000001446998 551674214 /nfs/dbraw/zinc/67/42/14/551674214.db2.gz AMILHQCPLGIERV-VKAVYKQESA-N 0 0 501.634 2.893 50 10 KFCARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)CC)C2=O)CC1 ZINC000001447004 551674296 /nfs/dbraw/zinc/67/42/96/551674296.db2.gz YYVAYYNPFGYVLQ-ARSNJYAISA-N 0 0 501.634 2.973 50 10 KFCARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)CC1 ZINC000001447006 551674260 /nfs/dbraw/zinc/67/42/60/551674260.db2.gz YYVAYYNPFGYVLQ-YIQZXQSLSA-N 0 0 501.634 2.973 50 10 KFCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCOCC3)SC2=S)cc1 ZINC000001482220 551682609 /nfs/dbraw/zinc/68/26/09/551682609.db2.gz MKHYEZOMZTZTPA-SILNSSARSA-N 0 0 508.625 2.984 50 10 KFCARN COc1ccc(CN2C(=O)/C(=C/c3c(N4CCC(C(N)=O)CC4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000001805209 551704536 /nfs/dbraw/zinc/70/45/36/551704536.db2.gz UCUZEVFOTFQFAC-ZHZULCJRSA-N 0 0 535.651 2.806 50 10 KFCARN COc1c2c(cc(CCN(C)C(=S)NC3CCCCC3)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000002152737 551779128 /nfs/dbraw/zinc/77/91/28/551779128.db2.gz DIGJKPFAVITJTB-UHFFFAOYSA-N 0 0 516.620 2.539 50 10 biogenic KFCARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)o2)cc1 ZINC000002168733 551781919 /nfs/dbraw/zinc/78/19/19/551781919.db2.gz ZBGJYRLZFWKQTM-BOPFTXTBSA-N 0 0 540.501 2.590 50 10 KFCARN NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000002194679 551791769 /nfs/dbraw/zinc/79/17/69/551791769.db2.gz XNUVFJZJMLEAPW-SILNSSARSA-N 0 0 519.652 2.840 50 10 KFCARN CN1C(=O)C(=Cc2sc(=O)n(Cc3ccccc3)c2N2CCN(c3ccccc3)CC2)C(=O)N(C)C1=O ZINC000002196724 551792104 /nfs/dbraw/zinc/79/21/04/551792104.db2.gz VCUOXCJZWJLTEB-UHFFFAOYSA-N 0 0 517.611 2.719 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCN(C)CC3)nc12 ZINC000002206447 551793437 /nfs/dbraw/zinc/79/34/37/551793437.db2.gz XCCLWLLXTIAYBR-BKUYFWCQSA-N 0 0 535.651 2.885 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(NCCCO)nc12 ZINC000002321671 552094428 /nfs/dbraw/zinc/09/44/28/552094428.db2.gz PSVUPKRQECPHMS-ODLFYWEKSA-N 0 0 510.597 2.927 50 10 KFCARN Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CCN(CCO)CC3)SC2=S)cc1 ZINC000002322438 552094417 /nfs/dbraw/zinc/09/44/17/552094417.db2.gz LHJYLNPYOIHFNF-JWGURIENSA-N 0 0 535.695 2.827 50 10 KFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC(=S)N1Cc1ccccc1Cl ZINC000002329139 552095990 /nfs/dbraw/zinc/09/59/90/552095990.db2.gz DBZPWHSTVUNVHC-HKWRFOASSA-N 0 0 542.086 2.864 50 10 KFCARN Cc1ccc2nc(NCCCO)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1 ZINC000002332929 552096329 /nfs/dbraw/zinc/09/63/29/552096329.db2.gz HPXGFKBXQNCZQR-GRSHGNNSSA-N 0 0 510.597 2.927 50 10 KFCARN Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cc(C)ccc4nc3N3CCN(CCO)CC3)SC2=S)cc1 ZINC000002334568 552096814 /nfs/dbraw/zinc/09/68/14/552096814.db2.gz SMIFQCWNQLCWRA-JCMHNJIXSA-N 0 0 535.695 2.827 50 10 KFCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002360009 552102138 /nfs/dbraw/zinc/10/21/38/552102138.db2.gz VJBVXGQLPIVMHC-XDHOZWIPSA-N 0 0 508.581 2.661 50 10 KFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002360010 552102127 /nfs/dbraw/zinc/10/21/27/552102127.db2.gz VJBVXGQLPIVMHC-UNOMPAQXSA-N 0 0 508.581 2.661 50 10 KFCARN NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000002373841 552105919 /nfs/dbraw/zinc/10/59/19/552105919.db2.gz ZSYZMGDBFXWHFD-RGEXLXHISA-N 0 0 505.625 2.798 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000002388388 552108571 /nfs/dbraw/zinc/10/85/71/552108571.db2.gz PFMKXYKEVOBINJ-ZPSPNHEUSA-N 0 0 500.646 2.997 50 10 KFCARN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000002390597 552108900 /nfs/dbraw/zinc/10/89/00/552108900.db2.gz GARAFDIYSZNFSQ-HAHDFKILSA-N 0 0 579.704 2.901 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCC(C(N)=O)CC3)nc12 ZINC000002417039 552115144 /nfs/dbraw/zinc/11/51/44/552115144.db2.gz FDFQXEVCLGWPCU-PDGQHHTCSA-N 0 0 509.613 2.699 50 10 KFCARN CCOc1ccc(NC(=O)CN2c3ccccc3/C(=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)C2=O)cc1 ZINC000002588681 1059550567 /nfs/dbraw/zinc/55/05/67/1059550567.db2.gz PLHLWEUZHJBPGH-VNRULFPQSA-N 0 0 557.675 2.829 50 10 KFCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCN2CCOCC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002668269 552151979 /nfs/dbraw/zinc/15/19/79/552151979.db2.gz IYFMWHYNBZDVLE-PXLXIMEGSA-N 0 0 565.677 2.959 50 10 KFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCN2CCOCC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002668270 552151991 /nfs/dbraw/zinc/15/19/91/552151991.db2.gz IYFMWHYNBZDVLE-JCMHNJIXSA-N 0 0 565.677 2.959 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000002777200 552187713 /nfs/dbraw/zinc/18/77/13/552187713.db2.gz GHJGPHCLNLSTFC-YMSBRDKKSA-N 0 0 507.612 2.882 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000002777202 552187788 /nfs/dbraw/zinc/18/77/88/552187788.db2.gz GHJGPHCLNLSTFC-IGSWSUAKSA-N 0 0 507.612 2.882 50 10 KFCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002931943 552226147 /nfs/dbraw/zinc/22/61/47/552226147.db2.gz YCFWXOSYFXCRAS-UHFFFAOYSA-N 0 0 539.307 2.701 50 10 KFCARN CC1(C)SC2(C(=O)c3ccccc3C2=O)N2C(=O)[C@@H]3N(C(=O)[C@H]21)C1(SC3(C)C)C(=O)c2ccccc2C1=O ZINC000003129320 552291970 /nfs/dbraw/zinc/29/19/70/552291970.db2.gz HQNQIODROXMMGW-ROUUACIJSA-N 0 0 546.626 2.996 50 10 KFCARN CC1(C)SC2(C(=O)c3ccccc3C2=O)N2C(=O)[C@@H]3N(C(=O)[C@@H]21)C1(SC3(C)C)C(=O)c2ccccc2C1=O ZINC000003129321 552291959 /nfs/dbraw/zinc/29/19/59/552291959.db2.gz HQNQIODROXMMGW-HDICACEKSA-N 0 0 546.626 2.996 50 10 KFCARN CC1(C)SC2(C(=O)c3ccccc3C2=O)N2C(=O)[C@H]3N(C(=O)[C@@H]21)C1(SC3(C)C)C(=O)c2ccccc2C1=O ZINC000003129323 552291906 /nfs/dbraw/zinc/29/19/06/552291906.db2.gz HQNQIODROXMMGW-QZTJIDSGSA-N 0 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CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccco1 ZINC000015935561 553542773 /nfs/dbraw/zinc/54/27/73/553542773.db2.gz PFBPXMWXDNQIIC-GOPRIXMCSA-N 0 0 502.530 2.909 50 10 KFCARN COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1 ZINC000015936104 553542837 /nfs/dbraw/zinc/54/28/37/553542837.db2.gz SVDLNXUUCNUOAJ-KEBSVHQNSA-N 0 0 500.558 2.774 50 10 KFCARN COc1cc(/C=C2\C(=O)N=C3SN=C(S(=O)(=O)C(C)C)N3C2=N)ccc1OC(=O)c1ccco1 ZINC000015936876 553543067 /nfs/dbraw/zinc/54/30/67/553543067.db2.gz NCRNZTCQJVWITL-ANVLOLRKSA-N 0 0 502.530 2.907 50 10 KFCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)ccc1OC(=O)c1ccco1 ZINC000015936882 553543090 /nfs/dbraw/zinc/54/30/90/553543090.db2.gz FOOQZHMMGPCXHC-DJCMSSBQSA-N 0 0 502.530 2.909 50 10 KFCARN O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000015981540 553548881 /nfs/dbraw/zinc/54/88/81/553548881.db2.gz VMWHFXBENLTYSO-UHFFFAOYSA-N 0 0 508.433 2.975 50 10 KFCARN COc1ccc(N2CCN(c3nc(NCCc4ccc(OC)c(OC)c4)nc(N4CCOCC4)n3)CC2)cc1 ZINC000016275934 553558295 /nfs/dbraw/zinc/55/82/95/553558295.db2.gz BPXRCRUOTDLSEO-UHFFFAOYSA-N 0 0 535.649 2.715 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCCN3CCOCC3)nc12 ZINC000016701100 553574733 /nfs/dbraw/zinc/57/47/33/553574733.db2.gz ZCGJVRZWCAPRLC-RGEXLXHISA-N 0 0 511.629 2.741 50 10 KFCARN CCOCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000016701159 553574709 /nfs/dbraw/zinc/57/47/09/553574709.db2.gz WKBXUNRXPZEKLL-JZJYNLBNSA-N 0 0 531.704 2.765 50 10 KFCARN CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)CC1 ZINC000016728959 553575405 /nfs/dbraw/zinc/57/54/05/553575405.db2.gz BGAQJXBBFRWRNC-VLGSPTGOSA-N 0 0 515.661 2.683 50 10 KFCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(OC)cc3OC)C2=O)SC1=S ZINC000016730406 553576521 /nfs/dbraw/zinc/57/65/21/553576521.db2.gz QBDXEYVFJCWURL-MRCUWXFGSA-N 0 0 513.597 2.907 50 10 KFCARN Cc1c(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C)C3=O)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000016730866 553576881 /nfs/dbraw/zinc/57/68/81/553576881.db2.gz WHCISCWUTGHYMV-VZCXRCSSSA-N 0 0 519.608 2.671 50 10 KFCARN CCCN1c2ccc(Br)cc2/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)C1=O ZINC000016733271 553577907 /nfs/dbraw/zinc/57/79/07/553577907.db2.gz MFJPZMNGLKBMAZ-PHIZWAGYSA-N 0 0 501.449 2.964 50 10 KFCARN CCCN1c2ccc(Br)cc2/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)C1=O ZINC000016733274 553577930 /nfs/dbraw/zinc/57/79/30/553577930.db2.gz MFJPZMNGLKBMAZ-ICFTUWFRSA-N 0 0 501.449 2.964 50 10 KFCARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1 ZINC000016734210 553578515 /nfs/dbraw/zinc/57/85/15/553578515.db2.gz CXFBMSXEDPOWTM-LGMDPLHJSA-N 0 0 501.634 2.830 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCCN3CCOCC3)nc12 ZINC000016804871 553582701 /nfs/dbraw/zinc/58/27/01/553582701.db2.gz OMDSKTDBGOIOHL-RGEXLXHISA-N 0 0 501.678 2.994 50 10 KFCARN 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2.829 50 10 KFCARN CC(C)CC(=O)O[C@@H]1[C@@H](N2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229456 553613138 /nfs/dbraw/zinc/61/31/38/553613138.db2.gz HABFVMRKJUPSNL-ZVJVYYHESA-N 0 0 502.608 2.766 50 10 biogenic KFCARN CC(C)CC(=O)O[C@H]1[C@@H](N2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229458 553612991 /nfs/dbraw/zinc/61/29/91/553612991.db2.gz HABFVMRKJUPSNL-PQGAWXBYSA-N 0 0 502.608 2.766 50 10 biogenic KFCARN CC(C)CC(=O)O[C@@H]1[C@H](N2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229460 553613091 /nfs/dbraw/zinc/61/30/91/553613091.db2.gz HABFVMRKJUPSNL-MCUHZYOPSA-N 0 0 502.608 2.766 50 10 biogenic KFCARN CC(C)CC(=O)O[C@H]1[C@H](N2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229462 553613037 /nfs/dbraw/zinc/61/30/37/553613037.db2.gz HABFVMRKJUPSNL-BFZYNENNSA-N 0 0 502.608 2.766 50 10 biogenic KFCARN C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000019706902 553615448 /nfs/dbraw/zinc/61/54/48/553615448.db2.gz DUIILMSOWFDLEB-HGBKYHTQSA-N 0 0 521.668 2.771 50 10 KFCARN C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000019706904 553615453 /nfs/dbraw/zinc/61/54/53/553615453.db2.gz DUIILMSOWFDLEB-QUWSGOTNSA-N 0 0 521.668 2.771 50 10 KFCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(OC)cc2O)[NH2+][C@@]3(Cc2ccccc2)C(=O)[O-])cc1 ZINC000019848811 553623867 /nfs/dbraw/zinc/62/38/67/553623867.db2.gz KFQUFMWWILUFGG-HXFQDRMMSA-N 0 0 502.523 2.926 50 10 KFCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020065195 553675327 /nfs/dbraw/zinc/67/53/27/553675327.db2.gz BHBUXZYKSIQTGB-SILNSSARSA-N 0 0 515.705 2.899 50 10 KFCARN Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000020065248 553675511 /nfs/dbraw/zinc/67/55/11/553675511.db2.gz IDWPOSYILNJREW-HKWRFOASSA-N 0 0 513.689 2.651 50 10 KFCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CCO)CC2)SC1=S ZINC000020080585 553679113 /nfs/dbraw/zinc/67/91/13/553679113.db2.gz WCPFFXSSBHICLJ-JZJYNLBNSA-N 0 0 515.705 2.899 50 10 KFCARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CCO)CC2)SC1=S ZINC000020080866 553679688 /nfs/dbraw/zinc/67/96/88/553679688.db2.gz JWOBZHZZGZRCDS-MNDPQUGUSA-N 0 0 501.678 2.509 50 10 KFCARN Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCN(CCO)CC3)SC2=S)cc1 ZINC000020080971 553679984 /nfs/dbraw/zinc/67/99/84/553679984.db2.gz MWPSGOPGPYFQLV-PGMHBOJBSA-N 0 0 521.668 2.519 50 10 KFCARN Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 ZINC000020082872 553682857 /nfs/dbraw/zinc/68/28/57/553682857.db2.gz KQVQKKILIYCSAN-QNGOZBTKSA-N 0 0 521.668 2.519 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000020100823 553686863 /nfs/dbraw/zinc/68/68/63/553686863.db2.gz CZSTXTAZDGFHKE-PGMHBOJBSA-N 0 0 521.668 2.519 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000020103123 553687622 /nfs/dbraw/zinc/68/76/22/553687622.db2.gz DQPGENILZIEQJS-SILNSSARSA-N 0 0 513.689 2.651 50 10 KFCARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020130135 553591401 /nfs/dbraw/zinc/59/14/01/553591401.db2.gz OVVSOCDANLMTJR-CYVLTUHYSA-N 0 0 501.678 2.509 50 10 KFCARN CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000020149988 553594999 /nfs/dbraw/zinc/59/49/99/553594999.db2.gz PBBXYKMENMIANJ-MOSHPQCFSA-N 0 0 521.624 2.576 50 10 KFCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020150097 553594986 /nfs/dbraw/zinc/59/49/86/553594986.db2.gz VSGLDNHYLLBPLX-ZPHPHTNESA-N 0 0 501.678 2.590 50 10 KFCARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)cc(Br)c1OS(C)(=O)=O ZINC000020205500 553606451 /nfs/dbraw/zinc/60/64/51/553606451.db2.gz JZQZIPPJZWFYIO-RPEOLDRNSA-N 0 0 505.397 2.736 50 10 KFCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccccc1 ZINC000020205612 553606784 /nfs/dbraw/zinc/60/67/84/553606784.db2.gz BUXKOKAEMAHLTA-OMLAYDHKSA-N 0 0 500.558 2.774 50 10 KFCARN COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 ZINC000020205641 553606774 /nfs/dbraw/zinc/60/67/74/553606774.db2.gz RCXIXVFLVJWOSB-NRFXXVESSA-N 0 0 500.558 2.774 50 10 KFCARN COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)c1 ZINC000020205701 553606770 /nfs/dbraw/zinc/60/67/70/553606770.db2.gz ZYUKMEODOJJIBU-BIWIXZEJSA-N 0 0 500.558 2.774 50 10 KFCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000020205856 553606769 /nfs/dbraw/zinc/60/67/69/553606769.db2.gz VNWGUMKYVRMCBD-WMYZHHRISA-N 0 0 502.505 2.675 50 10 KFCARN COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1 ZINC000020205924 553606742 /nfs/dbraw/zinc/60/67/42/553606742.db2.gz OGKYSPKRENMKPP-JJEZRMFNSA-N 0 0 500.558 2.774 50 10 KFCARN COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1OC ZINC000020206201 553607095 /nfs/dbraw/zinc/60/70/95/553607095.db2.gz YHOQSLRWPCFIOU-IQGAPNPZSA-N 0 0 514.541 2.544 50 10 KFCARN COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2OC)c1 ZINC000020206217 553607069 /nfs/dbraw/zinc/60/70/69/553607069.db2.gz TXLHTHDRHUTYOO-WUVMMTAUSA-N 0 0 514.541 2.544 50 10 KFCARN COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2OC)cc1 ZINC000020206221 553607320 /nfs/dbraw/zinc/60/73/20/553607320.db2.gz QBYQWWLYWRKDJY-IQGAPNPZSA-N 0 0 514.541 2.544 50 10 KFCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1cccs1 ZINC000020206238 553607262 /nfs/dbraw/zinc/60/72/62/553607262.db2.gz IHLMLVCJTVTFTI-JXPCMBGASA-N 0 0 504.571 2.987 50 10 KFCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000020206323 553607269 /nfs/dbraw/zinc/60/72/69/553607269.db2.gz CQMOYVKAUZMYBI-AIPGXAOUSA-N 0 0 515.529 2.804 50 10 KFCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000020206326 553607264 /nfs/dbraw/zinc/60/72/64/553607264.db2.gz GVLOKOVBLFPCEE-PRZRADHTSA-N 0 0 515.529 2.804 50 10 KFCARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1C ZINC000020206445 553607246 /nfs/dbraw/zinc/60/72/46/553607246.db2.gz QROCSFNNIBFJRV-ZSCJGDHMSA-N 0 0 502.534 2.632 50 10 KFCARN COc1cccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)c1 ZINC000020207565 553608602 /nfs/dbraw/zinc/60/86/02/553608602.db2.gz DOXKCODXVHRHJA-VKGGKSIRSA-N 0 0 500.558 2.774 50 10 KFCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000020207680 553608609 /nfs/dbraw/zinc/60/86/09/553608609.db2.gz BPYCZAFUGDHYEP-PTIPPUJDSA-N 0 0 502.505 2.675 50 10 KFCARN COc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1 ZINC000020207736 553608551 /nfs/dbraw/zinc/60/85/51/553608551.db2.gz RGPLFQHVCAWXDC-ZKEXVTLTSA-N 0 0 500.558 2.774 50 10 KFCARN COc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1OC ZINC000020207944 553608719 /nfs/dbraw/zinc/60/87/19/553608719.db2.gz MJZSDKHBROIVSR-HTYYESGYSA-N 0 0 514.541 2.544 50 10 KFCARN 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CCOC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283851 553631913 /nfs/dbraw/zinc/63/19/13/553631913.db2.gz XCQMSWQPSDEUQR-XMMPIXPASA-N 0 0 510.591 2.706 50 10 KFCARN CCOC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283855 553631950 /nfs/dbraw/zinc/63/19/50/553631950.db2.gz XCQMSWQPSDEUQR-DEOSSOPVSA-N 0 0 510.591 2.706 50 10 KFCARN CCOC(=O)[C@@H]1CCCN(c2cc(N3CCN(CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000020322398 553637939 /nfs/dbraw/zinc/63/79/39/553637939.db2.gz QZRLWHIOJMIGPL-GOSISDBHSA-N 0 0 504.587 2.933 50 10 KFCARN CCOC(=O)[C@H]1CCCN(c2cc(N3CCN(CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000020322403 553637956 /nfs/dbraw/zinc/63/79/56/553637956.db2.gz QZRLWHIOJMIGPL-SFHVURJKSA-N 0 0 504.587 2.933 50 10 KFCARN O=C(c1ccco1)N1CCN(c2cc(N3CCN(CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000020322431 553637880 /nfs/dbraw/zinc/63/78/80/553637880.db2.gz AIDOUQNAWKQKMV-UHFFFAOYSA-N 0 0 527.581 2.709 50 10 KFCARN 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COc1ccc(N2CCN(c3nc(Nc4ccc(NC(C)=O)cc4)nc(N4CCOCC4)n3)CC2)cc1 ZINC000020663370 553685918 /nfs/dbraw/zinc/68/59/18/553685918.db2.gz ITQKFIKENLZOOC-UHFFFAOYSA-N 0 0 504.595 2.745 50 10 KFCARN CCCCN1C(=O)c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021878115 553719922 /nfs/dbraw/zinc/71/99/22/553719922.db2.gz JHVFKXURSGJYMX-LJAQVGFWSA-N 0 0 536.677 2.928 50 10 KFCARN CCCCN1C(=O)c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021878117 553719950 /nfs/dbraw/zinc/71/99/50/553719950.db2.gz JHVFKXURSGJYMX-GDLZYMKVSA-N 0 0 536.677 2.928 50 10 KFCARN COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022698787 553749791 /nfs/dbraw/zinc/74/97/91/553749791.db2.gz LQORKOLNWPWHMU-UHFFFAOYSA-N 0 0 506.559 2.555 50 10 KFCARN COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000022698789 553749821 /nfs/dbraw/zinc/74/98/21/553749821.db2.gz SNTRQOQACHZYKU-UHFFFAOYSA-N 0 0 507.547 2.735 50 10 KFCARN COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000022698791 553749915 /nfs/dbraw/zinc/74/99/15/553749915.db2.gz XFTPUYHEZIJUBJ-UHFFFAOYSA-N 0 0 507.547 2.735 50 10 KFCARN CCOC(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cc(NC(C)=O)ccc21 ZINC000023447779 553781158 /nfs/dbraw/zinc/78/11/58/553781158.db2.gz VIJDMQXEXICPAP-UHFFFAOYSA-N 0 0 506.559 2.703 50 10 KFCARN C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000026687053 553820053 /nfs/dbraw/zinc/82/00/53/553820053.db2.gz DUIILMSOWFDLEB-KOXKPCSVSA-N 0 0 521.668 2.771 50 10 KFCARN C[C@H](c1ccccc1)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000026687057 553820082 /nfs/dbraw/zinc/82/00/82/553820082.db2.gz DUIILMSOWFDLEB-DTBMRADHSA-N 0 0 521.668 2.771 50 10 KFCARN CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S ZINC000026688785 553820501 /nfs/dbraw/zinc/82/05/01/553820501.db2.gz LIIHHEMXBMCJSL-OWBBTNHHSA-N 0 0 517.673 2.856 50 10 KFCARN CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S ZINC000026688791 553820479 /nfs/dbraw/zinc/82/04/79/553820479.db2.gz LIIHHEMXBMCJSL-GXYBQNOFSA-N 0 0 517.673 2.856 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000027016510 553823101 /nfs/dbraw/zinc/82/31/01/553823101.db2.gz PFMKXYKEVOBINJ-GEDGVXKFSA-N 0 0 500.646 2.997 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12 ZINC000027016515 553823169 /nfs/dbraw/zinc/82/31/69/553823169.db2.gz PFMKXYKEVOBINJ-IXKBBHMXSA-N 0 0 500.646 2.997 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12 ZINC000027016524 553823177 /nfs/dbraw/zinc/82/31/77/553823177.db2.gz PFMKXYKEVOBINJ-VNIKWUISSA-N 0 0 500.646 2.997 50 10 KFCARN Cc1ccc2c(nc3s/c(=C/c4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOCC4)c(=O)n23)c1C ZINC000027528017 553831270 /nfs/dbraw/zinc/83/12/70/553831270.db2.gz QBXGWRFOIURBCF-OEAKJJBVSA-N 0 0 521.599 2.655 50 10 KFCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCOCC3)SC2=S)cc1OC ZINC000029747429 553847341 /nfs/dbraw/zinc/84/73/41/553847341.db2.gz IQXVOZFMPBKRIK-PGMHBOJBSA-N 0 0 538.651 2.992 50 10 KFCARN COc1ccc(N2CCN(C(=O)CN(c3ccc4c(c3)OCO4)S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC000029749068 553850998 /nfs/dbraw/zinc/85/09/98/553850998.db2.gz YGYIGNPSFJJDGT-UHFFFAOYSA-N 0 0 528.587 2.573 50 10 KFCARN CCN(C(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000032667625 553872881 /nfs/dbraw/zinc/87/28/81/553872881.db2.gz HVVICXWIHJLYLK-UHFFFAOYSA-N 0 0 515.570 2.785 50 10 KFCARN CCOC(=O)COc1c(I)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC ZINC000033333064 553921069 /nfs/dbraw/zinc/92/10/69/553921069.db2.gz USOPJMJGCWRADI-WDZFZDKYSA-N 0 0 518.329 2.729 50 10 KFCARN COc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1I ZINC000033355313 553934162 /nfs/dbraw/zinc/93/41/62/553934162.db2.gz YSZMQABPBSZHSB-UHFFFAOYSA-N 0 0 514.082 2.659 50 10 KFCARN NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000033363958 553957656 /nfs/dbraw/zinc/95/76/56/553957656.db2.gz ZSYZMGDBFXWHFD-XMHGGMMESA-N 0 0 505.625 2.798 50 10 KFCARN C[C@@H](OC(=O)CNS(=O)(=O)/C=C\c1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000033497364 1059453195 /nfs/dbraw/zinc/45/31/95/1059453195.db2.gz UAAXRQZRJHOBTF-LKBMAGLMSA-N 0 0 518.547 2.923 50 10 KFCARN C[C@H](OC(=O)CNS(=O)(=O)/C=C\c1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000033497365 1059453278 /nfs/dbraw/zinc/45/32/78/1059453278.db2.gz UAAXRQZRJHOBTF-NJWFCXLTSA-N 0 0 518.547 2.923 50 10 KFCARN CCOCCCN1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000033774984 553972970 /nfs/dbraw/zinc/97/29/70/553972970.db2.gz WKBXUNRXPZEKLL-LVZFUZTISA-N 0 0 531.704 2.765 50 10 KFCARN CCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926446 554099554 /nfs/dbraw/zinc/09/95/54/554099554.db2.gz ICMDPDVMOZNSPH-JOCHJYFZSA-N 0 0 510.683 2.966 50 10 KFCARN CCCC[C@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926447 554099566 /nfs/dbraw/zinc/09/95/66/554099566.db2.gz ICMDPDVMOZNSPH-QFIPXVFZSA-N 0 0 510.683 2.966 50 10 KFCARN CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(OC)cc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926454 554099480 /nfs/dbraw/zinc/09/94/80/554099480.db2.gz VSZPIGQZYLJNCV-UHFFFAOYSA-N 0 0 516.646 2.626 50 10 KFCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2ccco2)[C@H](c2ccc(F)cc2)C1 ZINC000035962903 554111044 /nfs/dbraw/zinc/11/10/44/554111044.db2.gz NDMNTFPAXYYOSA-DEOSSOPVSA-N 0 0 507.566 2.910 50 10 KFCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2ccco2)[C@@H](c2ccc(F)cc2)C1 ZINC000035962905 554111056 /nfs/dbraw/zinc/11/10/56/554111056.db2.gz NDMNTFPAXYYOSA-XMMPIXPASA-N 0 0 507.566 2.910 50 10 KFCARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1ccco1 ZINC000035962957 554111265 /nfs/dbraw/zinc/11/12/65/554111265.db2.gz BOUHFZFFPKPLHC-DEOSSOPVSA-N 0 0 519.602 2.779 50 10 KFCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1ccco1 ZINC000035962959 554111294 /nfs/dbraw/zinc/11/12/94/554111294.db2.gz BOUHFZFFPKPLHC-XMMPIXPASA-N 0 0 519.602 2.779 50 10 KFCARN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1 ZINC000035963489 554111762 /nfs/dbraw/zinc/11/17/62/554111762.db2.gz DIBICTRBBBLUJO-QHCPKHFHSA-N 0 0 501.031 2.720 50 10 KFCARN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000035963492 554111795 /nfs/dbraw/zinc/11/17/95/554111795.db2.gz DIBICTRBBBLUJO-HSZRJFAPSA-N 0 0 501.031 2.720 50 10 KFCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)[C@H](c2ccc(F)cc2)C1 ZINC000035963502 554111785 /nfs/dbraw/zinc/11/17/85/554111785.db2.gz MXBMUCZNDYWTIG-DEOSSOPVSA-N 0 0 512.630 2.984 50 10 KFCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)[C@@H](c2ccc(F)cc2)C1 ZINC000035963504 554111764 /nfs/dbraw/zinc/11/17/64/554111764.db2.gz MXBMUCZNDYWTIG-XMMPIXPASA-N 0 0 512.630 2.984 50 10 KFCARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccco2)cc1 ZINC000035963679 554112026 /nfs/dbraw/zinc/11/20/26/554112026.db2.gz ZTVMHSLODOWXBP-VWLOTQADSA-N 0 0 519.602 2.779 50 10 KFCARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccco2)cc1 ZINC000035963682 554112022 /nfs/dbraw/zinc/11/20/22/554112022.db2.gz ZTVMHSLODOWXBP-RUZDIDTESA-N 0 0 519.602 2.779 50 10 KFCARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1 ZINC000035963695 554112050 /nfs/dbraw/zinc/11/20/50/554112050.db2.gz NFHWPTFDZAHKNE-SANMLTNESA-N 0 0 507.635 2.672 50 10 KFCARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1 ZINC000035963698 554112036 /nfs/dbraw/zinc/11/20/36/554112036.db2.gz NFHWPTFDZAHKNE-AREMUKBSSA-N 0 0 507.635 2.672 50 10 KFCARN COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)c1 ZINC000035963955 554112246 /nfs/dbraw/zinc/11/22/46/554112246.db2.gz IUSDQMNQLCHDSU-SANMLTNESA-N 0 0 537.661 2.681 50 10 KFCARN COc1ccc(OC)c([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)c1 ZINC000035963957 554112292 /nfs/dbraw/zinc/11/22/92/554112292.db2.gz IUSDQMNQLCHDSU-AREMUKBSSA-N 0 0 537.661 2.681 50 10 KFCARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cc1 ZINC000035963990 554112267 /nfs/dbraw/zinc/11/22/67/554112267.db2.gz OKBIKJNVVJECEX-VWLOTQADSA-N 0 0 524.666 2.854 50 10 KFCARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cc1 ZINC000035963992 554112250 /nfs/dbraw/zinc/11/22/50/554112250.db2.gz OKBIKJNVVJECEX-RUZDIDTESA-N 0 0 524.666 2.854 50 10 KFCARN COc1ccc(N2CCN(c3ncc(C(=O)NCCc4ccc(OC)c(OC)c4)c(OC)n3)CC2)cc1 ZINC000037523916 554250046 /nfs/dbraw/zinc/25/00/46/554250046.db2.gz WEOWWQGMQYIJQM-UHFFFAOYSA-N 0 0 507.591 2.810 50 10 KFCARN COc1cccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2OC)c1 ZINC000038143343 554265377 /nfs/dbraw/zinc/26/53/77/554265377.db2.gz FEUPBUHRZKHAMB-PUYZJMEQSA-N 0 0 530.584 2.783 50 10 KFCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=N)N21 ZINC000038148321 554270450 /nfs/dbraw/zinc/27/04/50/554270450.db2.gz QIWDORPAKUKKSO-IHCXJTTMSA-N 0 0 523.346 2.883 50 10 KFCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OS(=O)(=O)c1ccccc1 ZINC000038148328 554270551 /nfs/dbraw/zinc/27/05/51/554270551.db2.gz GACGAYVSQYELNL-GJXXPDGXSA-N 0 0 548.624 2.863 50 10 KFCARN COc1ccc(N2CCN(C(=O)CN3C(=O)NC(c4ccc(OC)cc4)(c4ccc(OC)cc4)C3=O)CC2)cc1 ZINC000038152226 554272365 /nfs/dbraw/zinc/27/23/65/554272365.db2.gz XXQKEGBBMUKFEH-UHFFFAOYSA-N 0 0 544.608 2.857 50 10 KFCARN COc1ccc(CCN2C(=O)/C(=C/c3c(NCCO)nc4c(C)cccn4c3=O)SC2=S)cc1OC ZINC000044460014 554302152 /nfs/dbraw/zinc/30/21/52/554302152.db2.gz STHMJRUMVRDNEN-ZHZULCJRSA-N 0 0 526.640 2.868 50 10 KFCARN [O-]c1c(I)cc(I)cc1C[NH2+]CCCN1CCC(O)CC1 ZINC000048277699 554321520 /nfs/dbraw/zinc/32/15/20/554321520.db2.gz GLQHGEJHDGGUAI-UHFFFAOYSA-N 0 0 516.161 2.538 50 10 KFCARN COc1ccc(N2CCN(C(=O)CSc3nnc4c(=O)n(Cc5ccc(F)cc5)ccn34)CC2)cc1 ZINC000049421441 554323075 /nfs/dbraw/zinc/32/30/75/554323075.db2.gz XYNIRYHTBPSTBM-UHFFFAOYSA-N 0 0 508.579 2.528 50 10 KFCARN COc1ccc(N2CCN(C(=O)CSc3nnc4c(=O)n(Cc5ccccc5F)ccn34)CC2)cc1 ZINC000049421447 554323126 /nfs/dbraw/zinc/32/31/26/554323126.db2.gz SIVVKJLOQCOZID-UHFFFAOYSA-N 0 0 508.579 2.528 50 10 KFCARN CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)c2ccccc21 ZINC000056923775 554351381 /nfs/dbraw/zinc/35/13/81/554351381.db2.gz OKKYMWVWDDRWSH-UHFFFAOYSA-N 0 0 519.646 2.639 50 10 KFCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3ccccc3OC)c3ccco3)CC2)cc1 ZINC000056946060 554351359 /nfs/dbraw/zinc/35/13/59/554351359.db2.gz YCIRCAQHWAHWDS-DEOSSOPVSA-N 0 0 506.603 2.635 50 10 KFCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3ccccc3OC)c3ccco3)CC2)cc1 ZINC000056946063 554351468 /nfs/dbraw/zinc/35/14/68/554351468.db2.gz YCIRCAQHWAHWDS-XMMPIXPASA-N 0 0 506.603 2.635 50 10 KFCARN COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946166 554351425 /nfs/dbraw/zinc/35/14/25/554351425.db2.gz PPCCELYTMXCAQF-VWLOTQADSA-N 0 0 506.603 2.635 50 10 KFCARN COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946168 554351432 /nfs/dbraw/zinc/35/14/32/554351432.db2.gz PPCCELYTMXCAQF-RUZDIDTESA-N 0 0 506.603 2.635 50 10 KFCARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3c(F)cccc3Cl)CC2)cc1 ZINC000057010858 554351661 /nfs/dbraw/zinc/35/16/61/554351661.db2.gz KBPWEIDLNALSNS-UHFFFAOYSA-N 0 0 527.000 2.605 50 10 KFCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000059222220 554385830 /nfs/dbraw/zinc/38/58/30/554385830.db2.gz QQGXWTBVMVOIPV-UHFFFAOYSA-N 0 0 523.361 2.968 50 10 KFCARN CN(CCCC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000059528025 554406766 /nfs/dbraw/zinc/40/67/66/554406766.db2.gz YINZWEAUUIAGFP-UHFFFAOYSA-N 0 0 532.622 2.607 50 10 KFCARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc4ccccc43)CC2)cc1 ZINC000062301225 554506620 /nfs/dbraw/zinc/50/66/20/554506620.db2.gz XZAUEVQWUNFTBZ-UHFFFAOYSA-N 0 0 524.625 2.966 50 10 KFCARN COc1ccc(N2CCN(CCNC(=O)c3cccc(Nc4nc5ccccc5n5nnnc45)c3)CC2)cc1 ZINC000063457818 554509275 /nfs/dbraw/zinc/50/92/75/554509275.db2.gz BWGPBQHLIGEJPH-UHFFFAOYSA-N 0 0 523.601 2.977 50 10 KFCARN COc1ccc(N2CCN(CCNC(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)cc1 ZINC000063457826 554509403 /nfs/dbraw/zinc/50/94/03/554509403.db2.gz AFOKTPYYFNANGL-UHFFFAOYSA-N 0 0 523.601 2.977 50 10 KFCARN COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCN4CCN(c5ccc(OC)cc5)CC4)C3)n2)cc1 ZINC000063552634 554509638 /nfs/dbraw/zinc/50/96/38/554509638.db2.gz NBFOOEIXDYNFMI-QFIPXVFZSA-N 0 0 520.634 2.909 50 10 KFCARN COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCN4CCN(c5ccc(OC)cc5)CC4)C3)n2)cc1 ZINC000063552637 554509721 /nfs/dbraw/zinc/50/97/21/554509721.db2.gz NBFOOEIXDYNFMI-JOCHJYFZSA-N 0 0 520.634 2.909 50 10 KFCARN COc1ccc(N2CCN(CCNC(=O)[C@@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1 ZINC000063563007 554509667 /nfs/dbraw/zinc/50/96/67/554509667.db2.gz XHBLQHQOVADDRL-JOCHJYFZSA-N 0 0 532.693 2.716 50 10 KFCARN COc1ccc(N2CCN(CCNC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1 ZINC000063563012 554510015 /nfs/dbraw/zinc/51/00/15/554510015.db2.gz XHBLQHQOVADDRL-QFIPXVFZSA-N 0 0 532.693 2.716 50 10 KFCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000064953001 554520655 /nfs/dbraw/zinc/52/06/55/554520655.db2.gz VOSMBVMWAMWVBF-NDEPHWFRSA-N 0 0 502.619 2.820 50 10 KFCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000064953003 554520738 /nfs/dbraw/zinc/52/07/38/554520738.db2.gz VOSMBVMWAMWVBF-MUUNZHRXSA-N 0 0 502.619 2.820 50 10 KFCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000064953383 554520983 /nfs/dbraw/zinc/52/09/83/554520983.db2.gz HJDHFOXMNBFVGI-NDEPHWFRSA-N 0 0 520.609 2.959 50 10 KFCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000064953386 554520904 /nfs/dbraw/zinc/52/09/04/554520904.db2.gz HJDHFOXMNBFVGI-MUUNZHRXSA-N 0 0 520.609 2.959 50 10 KFCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@@]1(C)C(=O)NCc1ccc(OC)cc1 ZINC000064953543 554521390 /nfs/dbraw/zinc/52/13/90/554521390.db2.gz HJAJBIIIULJNSM-LJAQVGFWSA-N 0 0 532.645 2.829 50 10 KFCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@]1(C)C(=O)NCc1ccc(OC)cc1 ZINC000064953544 554521422 /nfs/dbraw/zinc/52/14/22/554521422.db2.gz HJAJBIIIULJNSM-GDLZYMKVSA-N 0 0 532.645 2.829 50 10 KFCARN CN(C)c1ccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@@](C)(C(=O)NCc2ccccc2)C3)cc1 ZINC000064953849 554521440 /nfs/dbraw/zinc/52/14/40/554521440.db2.gz NPQYRBQGBMLJML-MUUNZHRXSA-N 0 0 500.603 2.572 50 10 KFCARN CN(C)c1ccc(CNC(=O)c2ncn3c2C(=O)N(C2CC2)[C@](C)(C(=O)NCc2ccccc2)C3)cc1 ZINC000064953851 554521431 /nfs/dbraw/zinc/52/14/31/554521431.db2.gz NPQYRBQGBMLJML-NDEPHWFRSA-N 0 0 500.603 2.572 50 10 KFCARN Cc1ccc(CNC(=O)[C@]2(C)Cn3cnc(C(=O)NCc4ccc(N(C)C)cc4)c3C(=O)N2C2CC2)cc1 ZINC000064953990 554521639 /nfs/dbraw/zinc/52/16/39/554521639.db2.gz WUABJNIXANPPIP-LJAQVGFWSA-N 0 0 514.630 2.881 50 10 KFCARN Cc1ccc(CNC(=O)[C@@]2(C)Cn3cnc(C(=O)NCc4ccc(N(C)C)cc4)c3C(=O)N2C2CC2)cc1 ZINC000064953991 554521611 /nfs/dbraw/zinc/52/16/11/554521611.db2.gz WUABJNIXANPPIP-GDLZYMKVSA-N 0 0 514.630 2.881 50 10 KFCARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000064979374 554523588 /nfs/dbraw/zinc/52/35/88/554523588.db2.gz KYQACTYDLOJARM-UHFFFAOYSA-N 0 0 504.653 2.602 50 10 KFCARN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 ZINC000070462953 553594350 /nfs/dbraw/zinc/59/43/50/553594350.db2.gz LGEIQZMEMRMJBZ-YVLHZVERSA-N 0 0 530.440 2.826 50 10 KFCARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665327 553596031 /nfs/dbraw/zinc/59/60/31/553596031.db2.gz QCLMGHOOPBXDPV-KRZJEZTLSA-N 0 0 568.531 2.922 50 10 biogenic KFCARN CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665330 553596102 /nfs/dbraw/zinc/59/61/02/553596102.db2.gz QCLMGHOOPBXDPV-RIAYOEEMSA-N 0 0 568.531 2.922 50 10 biogenic KFCARN COc1ccc(N2CCN(C(=O)COc3coc(CN4CCc5cc(OC)c(OC)cc5C4)cc3=O)CC2)cc1 ZINC000070666108 553597939 /nfs/dbraw/zinc/59/79/39/553597939.db2.gz YYQCDBYLINBYFV-UHFFFAOYSA-N 0 0 549.624 2.952 50 10 biogenic KFCARN COc1ccc(-c2cc(=O)oc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc32)cc1 ZINC000070699822 553617134 /nfs/dbraw/zinc/61/71/34/553617134.db2.gz NLTZHTNYGKGSQR-LXRLAABLSA-N 0 0 598.557 2.931 50 10 biogenic KFCARN COc1ccc(N2CCN(C(=O)COC(=O)COc3ccc(I)cc3)CC2)cc1 ZINC000072331024 553649452 /nfs/dbraw/zinc/64/94/52/553649452.db2.gz MXAOGFQXJITNLN-UHFFFAOYSA-N 0 0 510.328 2.571 50 10 KFCARN CC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])CC1 ZINC000079209890 553669905 /nfs/dbraw/zinc/66/99/05/553669905.db2.gz QAJXTOOWSRMGOV-BEYFWPOZSA-N 0 0 654.757 2.514 50 10 biogenic KFCARN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1[O-] ZINC000079209906 553670217 /nfs/dbraw/zinc/67/02/17/553670217.db2.gz VPHGNASNUHAYHV-QMGZIDCMSA-N 0 0 654.757 2.799 50 10 biogenic KFCARN C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000079209910 553670156 /nfs/dbraw/zinc/67/01/56/553670156.db2.gz VPHGNASNUHAYHV-XDJLFPQVSA-N 0 0 654.757 2.799 50 10 biogenic KFCARN COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000096022136 553719618 /nfs/dbraw/zinc/71/96/18/553719618.db2.gz IDDUBQHFJLRGSC-PXLXIMEGSA-N 0 0 565.677 2.593 50 10 KFCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000096022137 553719674 /nfs/dbraw/zinc/71/96/74/553719674.db2.gz IDDUBQHFJLRGSC-JCMHNJIXSA-N 0 0 565.677 2.593 50 10 KFCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000097946648 553780800 /nfs/dbraw/zinc/78/08/00/553780800.db2.gz KWQIPWLVGDACFS-KQWNVCNZSA-N 0 0 579.704 2.983 50 10 KFCARN COc1ccc(CCN2C(=O)/C(=C/c3c(NC[C@H](C)O)nc4ccccn4c3=O)SC2=S)cc1OC ZINC000097946725 553781359 /nfs/dbraw/zinc/78/13/59/553781359.db2.gz NQNHFUARTHTTST-HYTQYMIGSA-N 0 0 526.640 2.948 50 10 KFCARN COc1ccc(CCN2C(=O)/C(=C/c3c(NC[C@@H](C)O)nc4ccccn4c3=O)SC2=S)cc1OC ZINC000097946726 553781347 /nfs/dbraw/zinc/78/13/47/553781347.db2.gz NQNHFUARTHTTST-CTFRJJSNSA-N 0 0 526.640 2.948 50 10 KFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000097946762 553781667 /nfs/dbraw/zinc/78/16/67/553781667.db2.gz VLOSGYIYJKAFHQ-CBAAQYGVSA-N 0 0 585.708 2.549 50 10 KFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000097946763 553781672 /nfs/dbraw/zinc/78/16/72/553781672.db2.gz VLOSGYIYJKAFHQ-SLOMDMAXSA-N 0 0 585.708 2.549 50 10 KFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3F)CC2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000097946857 553782185 /nfs/dbraw/zinc/78/21/85/553782185.db2.gz GQTCRKUQDWPUML-VKZJTJHYSA-N 0 0 585.708 2.549 50 10 KFCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3F)CC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000097946858 553782116 /nfs/dbraw/zinc/78/21/16/553782116.db2.gz GQTCRKUQDWPUML-SZHLLGMXSA-N 0 0 585.708 2.549 50 10 KFCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CCN(CCO)CC3)SC2=S)cc1OC ZINC000097947108 553783641 /nfs/dbraw/zinc/78/36/41/553783641.db2.gz TYFTXUWKVOHXPM-MOHJPFBDSA-N 0 0 595.747 2.578 50 10 KFCARN CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1 ZINC000097947173 553784117 /nfs/dbraw/zinc/78/41/17/553784117.db2.gz ZXKRHSKSOGXLPB-XQNSMLJCSA-N 0 0 564.693 2.957 50 10 KFCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N4CCOCC4)cc3)S2)CC1 ZINC000097947174 553784194 /nfs/dbraw/zinc/78/41/94/553784194.db2.gz FJEVJQNAOGURHS-XIEYBQDHSA-N 0 0 606.730 2.728 50 10 KFCARN COc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000097947374 553785765 /nfs/dbraw/zinc/78/57/65/553785765.db2.gz ROZINMWMHBLQJR-IIMQCXAKSA-N 0 0 529.621 2.884 50 10 KFCARN COc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000097947375 553785787 /nfs/dbraw/zinc/78/57/87/553785787.db2.gz ROZINMWMHBLQJR-HIXWQLQUSA-N 0 0 529.621 2.884 50 10 KFCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CCN(CCO)CC3)SC2=S)cc1 ZINC000097947714 553788244 /nfs/dbraw/zinc/78/82/44/553788244.db2.gz SOLYDWHQPCNOHW-NKFKGCMQSA-N 0 0 565.721 2.570 50 10 KFCARN COC(=O)C1=C(C(=O)OC)C2(O[C@@H]1c1ccc(I)cc1)C(=O)c1ccccc1C2=O ZINC000097951599 553809985 /nfs/dbraw/zinc/80/99/85/553809985.db2.gz OOABMVHELSINOX-QGZVFWFLSA-N 0 0 518.259 2.823 50 10 KFCARN COC(=O)C1=C(C(=O)OC)C2(O[C@H]1c1ccc(I)cc1)C(=O)c1ccccc1C2=O ZINC000097951600 553809947 /nfs/dbraw/zinc/80/99/47/553809947.db2.gz OOABMVHELSINOX-KRWDZBQOSA-N 0 0 518.259 2.823 50 10 KFCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCSc3nc4ccccc4o3)CC2)cc1 ZINC000097957508 553846386 /nfs/dbraw/zinc/84/63/86/553846386.db2.gz RFFCQYFJEDFFCA-UHFFFAOYSA-N 0 0 547.641 2.702 50 10 KFCARN CCOc1ccc(NC(=O)CN2c3ccccc3/C(=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)C2=O)cc1 ZINC000097957627 1059752836 /nfs/dbraw/zinc/75/28/36/1059752836.db2.gz PLHLWEUZHJBPGH-YWBAYFEHSA-N 0 0 557.675 2.829 50 10 KFCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000097957648 553847043 /nfs/dbraw/zinc/84/70/43/553847043.db2.gz YTDZQZIKTGZOPL-PLDFPGSMSA-N 0 0 577.688 2.662 50 10 KFCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000097957649 553846967 /nfs/dbraw/zinc/84/69/67/553846967.db2.gz YTDZQZIKTGZOPL-RUAJRXAUSA-N 0 0 577.688 2.662 50 10 KFCARN COCCN1C(=O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(C(=O)OC)=C1C ZINC000097960456 553871594 /nfs/dbraw/zinc/87/15/94/553871594.db2.gz NEPOVDADHWNJRB-UNOMPAQXSA-N 0 0 539.404 2.840 50 10 KFCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCSc3nc4ccccc4o3)CC2)cc1 ZINC000097963862 553894781 /nfs/dbraw/zinc/89/47/81/553894781.db2.gz NDFKJWNUJNRFIF-UHFFFAOYSA-N 0 0 533.614 2.692 50 10 KFCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000097967697 553921733 /nfs/dbraw/zinc/92/17/33/553921733.db2.gz IEQUZPWQNQBCAE-UZNZLNSGSA-N 0 0 557.698 2.652 50 10 KFCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000097967698 553921890 /nfs/dbraw/zinc/92/18/90/553921890.db2.gz IEQUZPWQNQBCAE-ZJYZBMPFSA-N 0 0 557.698 2.652 50 10 KFCARN O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000097979396 553979030 /nfs/dbraw/zinc/97/90/30/553979030.db2.gz NCTFFRFRUSRKJP-KPKJPENVSA-N 0 0 560.584 2.678 50 10 KFCARN O=C(CSc1nnnn1-c1ccccc1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000097981062 553991939 /nfs/dbraw/zinc/99/19/39/553991939.db2.gz OJYNQRXHACZXLG-WOJGMQOQSA-N 0 0 526.625 2.501 50 10 KFCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@H](N3C(=O)/C(=C\c4ccccc4)SC3=S)C2=O)cc1 ZINC000097981181 553992258 /nfs/dbraw/zinc/99/22/58/553992258.db2.gz ZAFLMZXTGGBXQJ-LSCADSNKSA-N 0 0 523.592 2.831 50 10 KFCARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@H](N3C(=O)/C(=C\c4cccs4)SC3=S)C2=O)cc1 ZINC000097981182 1059752665 /nfs/dbraw/zinc/75/26/65/1059752665.db2.gz YOYCBRYTSKOGKG-FCNRDGCESA-N 0 0 529.621 2.892 50 10 KFCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000097990813 554029081 /nfs/dbraw/zinc/02/90/81/554029081.db2.gz GOZURICWNUXQTD-DEOSSOPVSA-N 0 0 536.629 2.644 50 10 KFCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000097990814 554029059 /nfs/dbraw/zinc/02/90/59/554029059.db2.gz GOZURICWNUXQTD-XMMPIXPASA-N 0 0 536.629 2.644 50 10 KFCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000100149268 554231341 /nfs/dbraw/zinc/23/13/41/554231341.db2.gz MTYZPIYZEZGJPV-NIEJFNLOSA-N 0 0 533.545 2.557 50 10 KFCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000100149271 554231230 /nfs/dbraw/zinc/23/12/30/554231230.db2.gz MTYZPIYZEZGJPV-BHFAEPNASA-N 0 0 533.545 2.557 50 10 KFCARN CCCOc1c(I)cc(I)cc1C=C1C(=O)NC(=S)NC1=O ZINC000100164528 554235837 /nfs/dbraw/zinc/23/58/37/554235837.db2.gz SZELZVKRYRFZBN-UHFFFAOYSA-N 0 0 542.136 2.599 50 10 KFCARN COc1ccc(OC)c(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c1 ZINC000100494181 554403928 /nfs/dbraw/zinc/40/39/28/554403928.db2.gz UKHLBUXBJZBNOY-NMESBGBPSA-N 0 0 536.614 2.979 50 10 KFCARN O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)N3CCOCC3)C2=O)SC1=S)N1CCOCC1 ZINC000100547092 554414350 /nfs/dbraw/zinc/41/43/50/554414350.db2.gz BLJJSLRZADTTFT-QURGRASLSA-N 0 0 628.864 2.757 50 10 KFCARN COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1 ZINC000100626414 554434873 /nfs/dbraw/zinc/43/48/73/554434873.db2.gz LLSNDFSZEGXCSV-NGQVCNFZSA-N 0 0 610.679 2.551 50 10 KFCARN COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1 ZINC000100626416 554434930 /nfs/dbraw/zinc/43/49/30/554434930.db2.gz LLSNDFSZEGXCSV-QABMSTFYSA-N 0 0 610.679 2.551 50 10 KFCARN COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1 ZINC000100626417 554435005 /nfs/dbraw/zinc/43/50/05/554435005.db2.gz LLSNDFSZEGXCSV-HLADLETHSA-N 0 0 610.679 2.551 50 10 KFCARN COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)ccc1-n1cnnn1 ZINC000100626418 554434967 /nfs/dbraw/zinc/43/49/67/554434967.db2.gz LLSNDFSZEGXCSV-AYWVHJORSA-N 0 0 610.679 2.551 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000100649965 554436904 /nfs/dbraw/zinc/43/69/04/554436904.db2.gz LQPATBZIHXAFQA-KDSDTBODSA-N 0 0 577.663 2.609 50 10 KFCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000100649967 554436820 /nfs/dbraw/zinc/43/68/20/554436820.db2.gz LQPATBZIHXAFQA-FCYPAOMHSA-N 0 0 577.663 2.609 50 10 KFCARN C[NH+](CC(=O)[O-])Cc1cc2c(cc1O)Oc1cc(O)c(C[N@H+](C)CC(=O)[O-])cc1C21OC(=O)c2ccccc21 ZINC000100699679 554451422 /nfs/dbraw/zinc/45/14/22/554451422.db2.gz BNLAQGDMOYPYQZ-UHFFFAOYSA-N 0 0 534.521 2.699 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100729693 554459297 /nfs/dbraw/zinc/45/92/97/554459297.db2.gz IVPAUGUGOKHLTA-ZHZULCJRSA-N 0 0 535.651 2.611 50 10 KFCARN O=C([O-])CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100761618 554467836 /nfs/dbraw/zinc/46/78/36/554467836.db2.gz IPTIRIMAMWZYGE-SILNSSARSA-N 0 0 535.651 2.693 50 10 KFCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000100762353 554468078 /nfs/dbraw/zinc/46/80/78/554468078.db2.gz APWCGCVUPQRFHE-FXBPSFAMSA-N 0 0 537.667 2.877 50 10 KFCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000100762999 554468722 /nfs/dbraw/zinc/46/87/22/554468722.db2.gz SSGRRTDGVZGNMF-STZFKDTASA-N 0 0 535.651 2.967 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000100763030 554468797 /nfs/dbraw/zinc/46/87/97/554468797.db2.gz HSUNODMWCMDZKV-BKUYFWCQSA-N 0 0 535.651 2.885 50 10 KFCARN Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000100763064 554468777 /nfs/dbraw/zinc/46/87/77/554468777.db2.gz FTTMXJYLQLNBOE-MTJSOVHGSA-N 0 0 535.651 2.885 50 10 KFCARN COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000100763080 554468765 /nfs/dbraw/zinc/46/87/65/554468765.db2.gz UEAHKXTVUKPSFH-UCQKPKSFSA-N 0 0 579.704 2.901 50 10 KFCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCOCC3)nc12 ZINC000100763765 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