smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc(Br)c1OC(C)=O ZINC000000666808 551517632 /nfs/dbraw/zinc/51/76/32/551517632.db2.gz RZGMJXIZJGGPLK-NSIKDUERSA-N 0 2 510.138 3.607 50 10 KHCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000000666843 551517590 /nfs/dbraw/zinc/51/75/90/551517590.db2.gz AEATZUBZTMYDCX-NVNXTCNLSA-N 0 2 571.165 3.839 50 10 KHCALN CCOc1ccc(Br)cc1/C=C1\C(=O)NN(c2ccc(I)cc2)C1=O ZINC000000726001 551538450 /nfs/dbraw/zinc/53/84/50/551538450.db2.gz GANWEZAUXOECNY-XNTDXEJSSA-N 0 2 513.129 3.914 50 10 KHCALN COc1cc(Br)c(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC ZINC000000993498 551594297 /nfs/dbraw/zinc/59/42/97/551594297.db2.gz ZAVDJNNFNNPXTO-NTUHNPAUSA-N 0 2 529.128 3.532 50 10 KHCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/NN1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000000996299 551594603 /nfs/dbraw/zinc/59/46/03/551594603.db2.gz XEFSEOPFNSXFCZ-MHWRWJLKSA-N 0 2 539.729 3.523 50 10 KHCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br ZINC000001198929 1066854914 /nfs/dbraw/zinc/85/49/14/1066854914.db2.gz YBEYQJLDWCQWLZ-GZTJUZNOSA-N 0 2 501.333 3.620 50 10 KHCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OC)c(OC)c3)C2=O)cc1 ZINC000001201496 1066855219 /nfs/dbraw/zinc/85/52/19/1066855219.db2.gz KFHNXNILZVSSQM-OQLLNIDSSA-N 0 2 506.296 3.537 50 10 KHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000001205665 551624390 /nfs/dbraw/zinc/62/43/90/551624390.db2.gz RPILKDRMWKEVEL-NTUHNPAUSA-N 0 2 512.687 3.628 50 10 KHCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000001213927 551626053 /nfs/dbraw/zinc/62/60/53/551626053.db2.gz JQJWWDSHZOQCHD-LICLKQGHSA-N 0 2 501.333 3.674 50 10 KHCALN O=C(c1ccccc1)N1CCN(c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)CC1 ZINC000001278254 551635970 /nfs/dbraw/zinc/63/59/70/551635970.db2.gz KFUYODRTCVNHSJ-HKOYGPOVSA-N 0 2 529.984 3.881 50 10 KHCALN CCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000001279827 551636402 /nfs/dbraw/zinc/63/64/02/551636402.db2.gz BZAWXJHUGXNENJ-UHFFFAOYSA-N 0 2 536.503 3.596 50 10 KHCALN CCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000001279827 551636398 /nfs/dbraw/zinc/63/63/98/551636398.db2.gz BZAWXJHUGXNENJ-UHFFFAOYSA-N 0 2 536.503 3.596 50 10 KHCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1O ZINC000001893395 551727171 /nfs/dbraw/zinc/72/71/71/551727171.db2.gz OCWCOMFFTBXSEH-IBGZPJMESA-N 0 2 551.499 3.682 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)nc(OC)n1 ZINC000001895806 551727521 /nfs/dbraw/zinc/72/75/21/551727521.db2.gz INMRMZCFGLVDJX-UHFFFAOYSA-N 0 2 505.607 3.509 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C2=O)cc1 ZINC000002149556 551777813 /nfs/dbraw/zinc/77/78/13/551777813.db2.gz XYECHHHBJPLCGI-HZHRSRAPSA-N 0 2 518.522 3.837 50 10 KHCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1 ZINC000002277669 551805758 /nfs/dbraw/zinc/80/57/58/551805758.db2.gz LEHQPRFGUXRVBZ-HZHRSRAPSA-N 0 2 509.518 3.925 50 10 KHCALN Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3cccc4nsnc43)c2)c(=O)n(-c2ccccc2)n1C ZINC000002359187 552102120 /nfs/dbraw/zinc/10/21/20/552102120.db2.gz VMFDHQXTOKDDMS-UHFFFAOYSA-N 0 2 520.596 3.542 50 10 KHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OC ZINC000002854892 552201841 /nfs/dbraw/zinc/20/18/41/552201841.db2.gz QJMQBDLFOQFLSO-OQLLNIDSSA-N 0 2 506.296 3.673 50 10 KHCALN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(OC(F)(F)F)cc1 ZINC000003240063 552318328 /nfs/dbraw/zinc/31/83/28/552318328.db2.gz IMOFXCPDBALHPS-UHFFFAOYSA-N 0 2 516.475 3.949 50 10 KHCALN O=C([O-])CCNc1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742060 552413506 /nfs/dbraw/zinc/41/35/06/552413506.db2.gz JXLQAGPCGKKGDZ-UHFFFAOYSA-N 0 2 526.549 3.977 50 10 KHCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1O ZINC000003925051 552422520 /nfs/dbraw/zinc/42/25/20/552422520.db2.gz ZKMUOYGGRAXPNM-WUXMJOGZSA-N 0 2 566.520 3.716 50 10 KHCALN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1 ZINC000004417461 552459825 /nfs/dbraw/zinc/45/98/25/552459825.db2.gz WQVQEUVWTZPCAX-LDADJPATSA-N 0 2 546.677 3.792 50 10 KHCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1O ZINC000004642553 552470379 /nfs/dbraw/zinc/47/03/79/552470379.db2.gz OCWCOMFFTBXSEH-LJQANCHMSA-N 0 2 551.499 3.682 50 10 KHCALN Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(S(=O)(=O)Nc5nccs5)cc4)o3)C2=O)cc1 ZINC000006038859 552520826 /nfs/dbraw/zinc/52/08/26/552520826.db2.gz KWGPASYYTLEJIW-XSFVSMFZSA-N 0 2 506.565 3.974 50 10 KHCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OC)c(OC)c3)C2=O)cc1 ZINC000006574108 552600987 /nfs/dbraw/zinc/60/09/87/552600987.db2.gz KFHNXNILZVSSQM-DHDCSXOGSA-N 0 2 506.296 3.537 50 10 KHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OC ZINC000006906085 552977674 /nfs/dbraw/zinc/97/76/74/552977674.db2.gz BKDIGYAZIWEDSS-AWNIVKPZSA-N 0 2 510.138 3.895 50 10 KHCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(I)cc(I)c1O ZINC000008384588 552989672 /nfs/dbraw/zinc/98/96/72/552989672.db2.gz RSCMRNLZYIRLPG-LFYBBSHMSA-N 0 2 566.520 3.716 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C2=O)cc1 ZINC000008407705 553008776 /nfs/dbraw/zinc/00/87/76/553008776.db2.gz XYECHHHBJPLCGI-HAHDFKILSA-N 0 2 518.522 3.837 50 10 KHCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000008430102 553020824 /nfs/dbraw/zinc/02/08/24/553020824.db2.gz DDWPNRRDUCYGNH-HKWRFOASSA-N 0 2 520.567 3.692 50 10 KHCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000008430604 553022048 /nfs/dbraw/zinc/02/20/48/553022048.db2.gz JGTTXDLZURSXLC-QNGOZBTKSA-N 0 2 520.567 3.692 50 10 KHCALN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)cc1 ZINC000008439072 553035447 /nfs/dbraw/zinc/03/54/47/553035447.db2.gz YBLIYUZXBZZZIY-WZUFQYTHSA-N 0 2 569.153 3.913 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(I)cc4)N=C3C)cc2)nc(OC)n1 ZINC000008440974 553039234 /nfs/dbraw/zinc/03/92/34/553039234.db2.gz AYEZXTMIKHBBGX-UYRXBGFRSA-N 0 2 620.429 3.618 50 10 KHCALN Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)Nc5nccs5)cc4)o3)C2=O)cc1 ZINC000008442294 553043228 /nfs/dbraw/zinc/04/32/28/553043228.db2.gz KWGPASYYTLEJIW-ZHZULCJRSA-N 0 2 506.565 3.974 50 10 KHCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)cc(Br)c3OC)C2=O)c1 ZINC000008445708 553054940 /nfs/dbraw/zinc/05/49/40/553054940.db2.gz IENJYTWWSBARKS-AUWJEWJLSA-N 0 2 510.138 3.895 50 10 KHCALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000008456239 553074432 /nfs/dbraw/zinc/07/44/32/553074432.db2.gz AYXXBVBPZIVJQO-RGEXLXHISA-N 0 2 526.958 3.728 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(C)=NN(c4ccc(C)cc4C)C3=O)cc2)nc(OC)n1 ZINC000008575172 553078029 /nfs/dbraw/zinc/07/80/29/553078029.db2.gz ZBGOMRBIQQCANZ-ZHZULCJRSA-N 0 2 522.587 3.630 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(C)=NN(c4ccc(C)c(C)c4)C3=O)cc2)nc(OC)n1 ZINC000008575655 553078042 /nfs/dbraw/zinc/07/80/42/553078042.db2.gz OBTXGBGIDGTYBI-KGENOOAVSA-N 0 2 522.587 3.630 50 10 KHCALN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1OC ZINC000008819458 553153997 /nfs/dbraw/zinc/15/39/97/553153997.db2.gz JJBCSQYDBSTSFT-ODLFYWEKSA-N 0 2 503.558 3.938 50 10 KHCALN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000008819543 553154216 /nfs/dbraw/zinc/15/42/16/553154216.db2.gz XSQDZLRMNUGCAU-WQRHYEAKSA-N 0 2 501.542 3.707 50 10 KHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000008859960 553169957 /nfs/dbraw/zinc/16/99/57/553169957.db2.gz SSYUSYIOTGCWMV-KRWDZBQOSA-N 0 2 504.439 3.576 50 10 KHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000008859960 553169953 /nfs/dbraw/zinc/16/99/53/553169953.db2.gz SSYUSYIOTGCWMV-KRWDZBQOSA-N 0 2 504.439 3.576 50 10 KHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000008859961 553169794 /nfs/dbraw/zinc/16/97/94/553169794.db2.gz SSYUSYIOTGCWMV-QGZVFWFLSA-N 0 2 504.439 3.576 50 10 KHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000008859961 553169791 /nfs/dbraw/zinc/16/97/91/553169791.db2.gz SSYUSYIOTGCWMV-QGZVFWFLSA-N 0 2 504.439 3.576 50 10 KHCALN CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)CC1 ZINC000008968687 553195073 /nfs/dbraw/zinc/19/50/73/553195073.db2.gz OITJCTUFFUSGHR-HKWRFOASSA-N 0 2 526.684 3.926 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)C2=O)cc1 ZINC000008997577 553197932 /nfs/dbraw/zinc/19/79/32/553197932.db2.gz KLYTTZWDDHQWJC-KOEQRZSOSA-N 0 2 500.555 3.810 50 10 KHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000009056445 553204459 /nfs/dbraw/zinc/20/44/59/553204459.db2.gz RSGUWRVJKVTLGA-NTUHNPAUSA-N 0 2 510.138 3.982 50 10 KHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1O ZINC000009056469 553204476 /nfs/dbraw/zinc/20/44/76/553204476.db2.gz MITOZTUXZGYXEY-AWNIVKPZSA-N 0 2 510.138 3.982 50 10 KHCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000009108904 553209668 /nfs/dbraw/zinc/20/96/68/553209668.db2.gz NTIIWAQYKGZSTR-KJCUYJGMSA-N 0 2 517.327 3.725 50 10 KHCALN CCN(CCc1c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21)C(=S)NC ZINC000009129212 553213215 /nfs/dbraw/zinc/21/32/15/553213215.db2.gz XPOLBVGQZOOVLX-XMHGGMMESA-N 0 2 510.019 3.856 50 10 KHCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000009183591 553216840 /nfs/dbraw/zinc/21/68/40/553216840.db2.gz WQJZQQDXYPTPPK-JCMHNJIXSA-N 0 2 515.522 3.908 50 10 KHCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000009259793 553228020 /nfs/dbraw/zinc/22/80/20/553228020.db2.gz BRZGLTYGTPWQLE-SRZZPIQSSA-N 0 2 510.462 3.993 50 10 KHCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000009259801 553228006 /nfs/dbraw/zinc/22/80/06/553228006.db2.gz DMRBYSULSNCHDL-SRZZPIQSSA-N 0 2 510.462 3.993 50 10 KHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Cl)c1 ZINC000009308988 553237897 /nfs/dbraw/zinc/23/78/97/553237897.db2.gz XUURBTCDPDHEPC-FOWTUZBSSA-N 0 2 505.756 3.518 50 10 KHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OC ZINC000009310895 553239075 /nfs/dbraw/zinc/23/90/75/553239075.db2.gz OJGLXGFAPBTVKA-OVCLIPMQSA-N 0 2 506.296 3.592 50 10 KHCALN CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000009310916 553239267 /nfs/dbraw/zinc/23/92/67/553239267.db2.gz UKMCAULVTYTNOQ-SXGWCWSVSA-N 0 2 520.323 3.982 50 10 KHCALN CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000009311437 553239455 /nfs/dbraw/zinc/23/94/55/553239455.db2.gz YDLSXMOTGOFNMS-ZSOIEALJSA-N 0 2 510.259 3.504 50 10 KHCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(I)c1O ZINC000009322182 553241522 /nfs/dbraw/zinc/24/15/22/553241522.db2.gz SAKWPXAAZYYANW-DHDCSXOGSA-N 0 2 506.296 3.624 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)cc1 ZINC000009327376 553241714 /nfs/dbraw/zinc/24/17/14/553241714.db2.gz WTPRZTRYVWNMLL-IWIPYMOSSA-N 0 2 515.522 3.908 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)c(O)c4)cs3)cc2)nc(OC)n1 ZINC000009553698 553278504 /nfs/dbraw/zinc/27/85/04/553278504.db2.gz SPULGBDNZKIOEX-UHFFFAOYSA-N 0 2 501.546 3.573 50 10 KHCALN O=C1NN(c2cccc(F)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000009763595 553303418 /nfs/dbraw/zinc/30/34/18/553303418.db2.gz QYMRNHYNTVEJSN-UYRXBGFRSA-N 0 2 510.528 3.804 50 10 KHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)C2=O)cc1 ZINC000009892467 553314927 /nfs/dbraw/zinc/31/49/27/553314927.db2.gz IGPNKOYCLXZTCE-QPEQYQDCSA-N 0 2 510.138 3.982 50 10 KHCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000011852726 553345509 /nfs/dbraw/zinc/34/55/09/553345509.db2.gz YZAUWVNWSVWUBX-MRXNPFEDSA-N 0 2 524.857 3.921 50 10 KHCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000011852726 553345506 /nfs/dbraw/zinc/34/55/06/553345506.db2.gz YZAUWVNWSVWUBX-MRXNPFEDSA-N 0 2 524.857 3.921 50 10 KHCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000011852727 553345558 /nfs/dbraw/zinc/34/55/58/553345558.db2.gz YZAUWVNWSVWUBX-INIZCTEOSA-N 0 2 524.857 3.921 50 10 KHCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000011852727 553345556 /nfs/dbraw/zinc/34/55/56/553345556.db2.gz YZAUWVNWSVWUBX-INIZCTEOSA-N 0 2 524.857 3.921 50 10 KHCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O ZINC000011852730 553345452 /nfs/dbraw/zinc/34/54/52/553345452.db2.gz QXBUAONWTUYXQO-MRXNPFEDSA-N 0 2 524.857 3.921 50 10 KHCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O ZINC000011852731 553345468 /nfs/dbraw/zinc/34/54/68/553345468.db2.gz QXBUAONWTUYXQO-INIZCTEOSA-N 0 2 524.857 3.921 50 10 KHCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)c1 ZINC000012436424 553366268 /nfs/dbraw/zinc/36/62/68/553366268.db2.gz NOXSTAGWPKBMMM-OYKKKHCWSA-N 0 2 515.522 3.908 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)cc1 ZINC000013551082 553470444 /nfs/dbraw/zinc/47/04/44/553470444.db2.gz WTPRZTRYVWNMLL-BUVRLJJBSA-N 0 2 515.522 3.908 50 10 KHCALN CCOc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(I)cc2)C1=O ZINC000013562086 553471875 /nfs/dbraw/zinc/47/18/75/553471875.db2.gz GANWEZAUXOECNY-GDNBJRDFSA-N 0 2 513.129 3.914 50 10 KHCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ncc(Br)cc1Br ZINC000013615007 553477968 /nfs/dbraw/zinc/47/79/68/553477968.db2.gz HCMNKGLDUJGNET-XFFZJAGNSA-N 0 2 500.534 3.839 50 10 KHCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1 ZINC000013765648 553488899 /nfs/dbraw/zinc/48/88/99/553488899.db2.gz LEHQPRFGUXRVBZ-HAHDFKILSA-N 0 2 509.518 3.720 50 10 KHCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)Nc1ccccc1 ZINC000013785729 553490653 /nfs/dbraw/zinc/49/06/53/553490653.db2.gz SILCIYAAUKQBQS-MTJSOVHGSA-N 0 2 508.490 3.880 50 10 KHCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000013810556 553492367 /nfs/dbraw/zinc/49/23/67/553492367.db2.gz UVRRBNDXALHGSM-UCQKPKSFSA-N 0 2 514.538 3.530 50 10 KHCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 ZINC000013940994 553496530 /nfs/dbraw/zinc/49/65/30/553496530.db2.gz SNCZSUBUYVYJMZ-KGENOOAVSA-N 0 2 503.486 3.827 50 10 KHCALN CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br ZINC000014010685 553499259 /nfs/dbraw/zinc/49/92/59/553499259.db2.gz YBEYQJLDWCQWLZ-BOPFTXTBSA-N 0 2 501.333 3.620 50 10 KHCALN CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000014010732 553499277 /nfs/dbraw/zinc/49/92/77/553499277.db2.gz IWEMMRCBEZZIPO-MHWRWJLKSA-N 0 2 507.724 3.711 50 10 KHCALN CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000014011196 553499265 /nfs/dbraw/zinc/49/92/65/553499265.db2.gz UKMCAULVTYTNOQ-CXUHLZMHSA-N 0 2 520.323 3.982 50 10 KHCALN COc1cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000015768871 553536089 /nfs/dbraw/zinc/53/60/89/553536089.db2.gz WNLZCMBMEDRNHQ-ONNFQVAWSA-N 0 2 511.712 3.500 50 10 KHCALN COc1ccc(N2CCN(C(=O)CCCCCn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)CC2)cc1 ZINC000015936780 553543074 /nfs/dbraw/zinc/54/30/74/553543074.db2.gz QPAMIRIOUJCVGZ-UHFFFAOYSA-N 0 2 510.616 3.706 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Br)cc4)N=C3C)cc2)nc(OC)n1 ZINC000018011000 553601375 /nfs/dbraw/zinc/60/13/75/553601375.db2.gz JJEOBEDUJRNJPY-UYRXBGFRSA-N 0 2 573.429 3.776 50 10 KHCALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(C[NH+]2CCN(CCO)CC2)c1[O-] ZINC000020170702 553602043 /nfs/dbraw/zinc/60/20/43/553602043.db2.gz UAQLMXCPROMYSW-UHFFFAOYSA-N 0 2 504.631 3.848 50 10 KHCALN CCOC(=O)c1oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c(=O)c1-c1ccc(Br)cc1 ZINC000020170838 553601920 /nfs/dbraw/zinc/60/19/20/553601920.db2.gz QXAKUNVCWTUYJV-UHFFFAOYSA-N 0 2 501.377 3.852 50 10 KHCALN CCOC(=O)c1oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1-c1ccc(Br)cc1 ZINC000020170838 553601918 /nfs/dbraw/zinc/60/19/18/553601918.db2.gz QXAKUNVCWTUYJV-UHFFFAOYSA-N 0 2 501.377 3.852 50 10 KHCALN C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000020568988 553674214 /nfs/dbraw/zinc/67/42/14/553674214.db2.gz PKHFUZHESBFWJW-CQSZACIVSA-N 0 2 502.549 3.693 50 10 KHCALN C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000020568990 553674205 /nfs/dbraw/zinc/67/42/05/553674205.db2.gz PKHFUZHESBFWJW-AWEZNQCLSA-N 0 2 502.549 3.693 50 10 KHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000022184933 553727440 /nfs/dbraw/zinc/72/74/40/553727440.db2.gz SFKVWKAAWRCTTB-OVCLIPMQSA-N 0 2 506.296 3.679 50 10 KHCALN CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CC[NH+](CCO)CC2)c(=O)c1-c1nc2ccccc2s1 ZINC000022854535 553761920 /nfs/dbraw/zinc/76/19/20/553761920.db2.gz IRKPCWCTALNLAP-UHFFFAOYSA-N 0 2 537.638 3.624 50 10 KHCALN CCOC(=O)c1oc2c(cc(CC)c([O-])c2C[NH+]2CCN(CCO)CC2)c(=O)c1-c1nc2ccccc2s1 ZINC000022854535 553761918 /nfs/dbraw/zinc/76/19/18/553761918.db2.gz IRKPCWCTALNLAP-UHFFFAOYSA-N 0 2 537.638 3.624 50 10 KHCALN COc1cc(/C=C2\C(=O)NN(c3cccc(Br)c3)C2=O)cc(Br)c1OC(C)=O ZINC000033333427 553921510 /nfs/dbraw/zinc/92/15/10/553921510.db2.gz RZGMJXIZJGGPLK-MKMNVTDBSA-N 0 2 510.138 3.607 50 10 KHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(=O)c4ccccc4)cc4c(c3OC)OCO4)C2=O)cc1 ZINC000070672053 553601488 /nfs/dbraw/zinc/60/14/88/553601488.db2.gz ZYTFOSBCARTDRS-ULJHMMPZSA-N 0 2 571.586 3.804 50 10 biogenic KHCALN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1/C=C1/C(=O)NC(=O)N(c3ccc(F)cc3)C1=O)OCO2 ZINC000070672182 553601900 /nfs/dbraw/zinc/60/19/00/553601900.db2.gz OARHUYCKOKETKI-JCMHNJIXSA-N 0 2 545.523 3.544 50 10 biogenic KHCALN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1/C=C1/C(=O)NC(=O)N(c3ccccc3C)C1=O)OCO2 ZINC000070672230 553601889 /nfs/dbraw/zinc/60/18/89/553601889.db2.gz DAWPPBVMZGJLEN-JWGURIENSA-N 0 2 541.560 3.713 50 10 biogenic KHCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(=O)c4ccccc4)cc4c(c3OC)OCO4)C2=O)cc1 ZINC000070672233 553601863 /nfs/dbraw/zinc/60/18/63/553601863.db2.gz YOKIOQFYIOXONB-ULJHMMPZSA-N 0 2 555.587 3.967 50 10 biogenic KHCALN CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000071386322 553635702 /nfs/dbraw/zinc/63/57/02/553635702.db2.gz JDBIMDSOVANQGK-UHFFFAOYSA-N 0 2 550.530 3.986 50 10 KHCALN CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000071386322 553635695 /nfs/dbraw/zinc/63/56/95/553635695.db2.gz JDBIMDSOVANQGK-UHFFFAOYSA-N 0 2 550.530 3.986 50 10 KHCALN CCOc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000095471021 553701439 /nfs/dbraw/zinc/70/14/39/553701439.db2.gz OYQXXEGWCLNEIB-KQWNVCNZSA-N 0 2 520.567 3.773 50 10 KHCALN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc5c43)cc2c1 ZINC000096114429 553725092 /nfs/dbraw/zinc/72/50/92/553725092.db2.gz SDQPGKYALNQJRB-HNNXBMFYSA-N 0 2 513.458 3.868 50 10 biogenic KHCALN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc5c43)cc2c1 ZINC000096114430 553725037 /nfs/dbraw/zinc/72/50/37/553725037.db2.gz SDQPGKYALNQJRB-OAHLLOKOSA-N 0 2 513.458 3.868 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCCO2 ZINC000096114933 553725326 /nfs/dbraw/zinc/72/53/26/553725326.db2.gz HNVZOAHDHSJQIK-AWEZNQCLSA-N 0 2 504.447 3.798 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCCO2 ZINC000096114933 553725324 /nfs/dbraw/zinc/72/53/24/553725324.db2.gz HNVZOAHDHSJQIK-AWEZNQCLSA-N 0 2 504.447 3.798 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCCO2 ZINC000096114934 553725453 /nfs/dbraw/zinc/72/54/53/553725453.db2.gz HNVZOAHDHSJQIK-CQSZACIVSA-N 0 2 504.447 3.798 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCCO2 ZINC000096114934 553725450 /nfs/dbraw/zinc/72/54/50/553725450.db2.gz HNVZOAHDHSJQIK-CQSZACIVSA-N 0 2 504.447 3.798 50 10 biogenic KHCALN COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096115558 553726021 /nfs/dbraw/zinc/72/60/21/553726021.db2.gz WLQICVWKRXDENB-HNNXBMFYSA-N 0 2 504.447 3.570 50 10 biogenic KHCALN COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096115559 553726134 /nfs/dbraw/zinc/72/61/34/553726134.db2.gz WLQICVWKRXDENB-OAHLLOKOSA-N 0 2 504.447 3.570 50 10 biogenic KHCALN Cc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c2c1 ZINC000096220867 553730166 /nfs/dbraw/zinc/73/01/66/553730166.db2.gz NJSJJTXYNMWFPF-AWEZNQCLSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN Cc1ccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)[nH]c2c1 ZINC000096220867 553730165 /nfs/dbraw/zinc/73/01/65/553730165.db2.gz NJSJJTXYNMWFPF-AWEZNQCLSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN Cc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c2c1 ZINC000096220868 553730139 /nfs/dbraw/zinc/73/01/39/553730139.db2.gz NJSJJTXYNMWFPF-CQSZACIVSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN Cc1ccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)[nH]c2c1 ZINC000096220868 553730138 /nfs/dbraw/zinc/73/01/38/553730138.db2.gz NJSJJTXYNMWFPF-CQSZACIVSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN Cn1c2ccccc2cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1=O ZINC000096221230 553730317 /nfs/dbraw/zinc/73/03/17/553730317.db2.gz ZDWWWQHCQQADOB-AWEZNQCLSA-N 0 2 513.458 3.575 50 10 biogenic KHCALN Cn1c2ccccc2cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1=O ZINC000096221230 553730313 /nfs/dbraw/zinc/73/03/13/553730313.db2.gz ZDWWWQHCQQADOB-AWEZNQCLSA-N 0 2 513.458 3.575 50 10 biogenic KHCALN Cn1c2ccccc2cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1=O ZINC000096221232 553730188 /nfs/dbraw/zinc/73/01/88/553730188.db2.gz ZDWWWQHCQQADOB-CQSZACIVSA-N 0 2 513.458 3.575 50 10 biogenic KHCALN Cn1c2ccccc2cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1=O ZINC000096221232 553730186 /nfs/dbraw/zinc/73/01/86/553730186.db2.gz ZDWWWQHCQQADOB-CQSZACIVSA-N 0 2 513.458 3.575 50 10 biogenic KHCALN COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096221434 553730622 /nfs/dbraw/zinc/73/06/22/553730622.db2.gz IANSWINFVIDUFM-LBPRGKRZSA-N 0 2 500.406 3.961 50 10 biogenic KHCALN COC(=O)C[C@H](c1ccc(F)c(F)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096221436 553730524 /nfs/dbraw/zinc/73/05/24/553730524.db2.gz IANSWINFVIDUFM-GFCCVEGCSA-N 0 2 500.406 3.961 50 10 biogenic KHCALN COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222361 553730859 /nfs/dbraw/zinc/73/08/59/553730859.db2.gz ZVFODBWXGHEUQG-SNVBAGLBSA-N 0 2 508.464 3.792 50 10 biogenic KHCALN COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222361 553730856 /nfs/dbraw/zinc/73/08/56/553730856.db2.gz ZVFODBWXGHEUQG-SNVBAGLBSA-N 0 2 508.464 3.792 50 10 biogenic KHCALN COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222362 553730982 /nfs/dbraw/zinc/73/09/82/553730982.db2.gz ZVFODBWXGHEUQG-JTQLQIEISA-N 0 2 508.464 3.792 50 10 biogenic KHCALN COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222362 553730981 /nfs/dbraw/zinc/73/09/81/553730981.db2.gz ZVFODBWXGHEUQG-JTQLQIEISA-N 0 2 508.464 3.792 50 10 biogenic KHCALN Cc1cccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c12 ZINC000096222540 553731257 /nfs/dbraw/zinc/73/12/57/553731257.db2.gz HXRAHFVAPYPQIK-AWEZNQCLSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN Cc1cccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)[nH]c12 ZINC000096222540 553731256 /nfs/dbraw/zinc/73/12/56/553731256.db2.gz HXRAHFVAPYPQIK-AWEZNQCLSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN Cc1cccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c12 ZINC000096222542 553731288 /nfs/dbraw/zinc/73/12/88/553731288.db2.gz HXRAHFVAPYPQIK-CQSZACIVSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN Cc1cccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)[nH]c12 ZINC000096222542 553731287 /nfs/dbraw/zinc/73/12/87/553731287.db2.gz HXRAHFVAPYPQIK-CQSZACIVSA-N 0 2 513.458 3.873 50 10 biogenic KHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1coc3ccccc3c1=O)CC(=O)O2 ZINC000096222680 553731333 /nfs/dbraw/zinc/73/13/33/553731333.db2.gz ITEXFJXSZWKXLJ-ZDUSSCGKSA-N 0 2 500.415 3.830 50 10 biogenic KHCALN O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222680 553731331 /nfs/dbraw/zinc/73/13/31/553731331.db2.gz ITEXFJXSZWKXLJ-ZDUSSCGKSA-N 0 2 500.415 3.830 50 10 biogenic KHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1coc3ccccc3c1=O)CC(=O)O2 ZINC000096222681 553731313 /nfs/dbraw/zinc/73/13/13/553731313.db2.gz ITEXFJXSZWKXLJ-CYBMUJFWSA-N 0 2 500.415 3.830 50 10 biogenic KHCALN O=C1C[C@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222681 553731312 /nfs/dbraw/zinc/73/13/12/553731312.db2.gz ITEXFJXSZWKXLJ-CYBMUJFWSA-N 0 2 500.415 3.830 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222867 553731323 /nfs/dbraw/zinc/73/13/23/553731323.db2.gz XORIDJKUIPWNDH-OAHLLOKOSA-N 0 2 508.479 3.995 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222868 553731262 /nfs/dbraw/zinc/73/12/62/553731262.db2.gz XORIDJKUIPWNDH-HNNXBMFYSA-N 0 2 508.479 3.995 50 10 biogenic KHCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21)N1CCOCC1 ZINC000097959496 553864284 /nfs/dbraw/zinc/86/42/84/553864284.db2.gz AKVKHZNKSNCKCR-NDENLUEZSA-N 0 2 537.370 3.769 50 10 KHCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2)s1 ZINC000097961091 553875185 /nfs/dbraw/zinc/87/51/85/553875185.db2.gz LUFADNDCXBQREL-WJDWOHSUSA-N 0 2 591.469 3.551 50 10 KHCALN Cc1cc(Br)c(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1C ZINC000097961092 553875110 /nfs/dbraw/zinc/87/51/10/553875110.db2.gz RJZSVVUGFQKIMB-WJDWOHSUSA-N 0 2 576.454 3.902 50 10 KHCALN COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)NC(=O)N(c3ccc(I)cc3)C1=O)OCO2 ZINC000097968784 553934332 /nfs/dbraw/zinc/93/43/32/553934332.db2.gz YGNCKOYHGZARPN-WQRHYEAKSA-N 0 2 591.358 3.556 50 10 KHCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097969556 553942191 /nfs/dbraw/zinc/94/21/91/553942191.db2.gz LLTUOZVOQWYSGY-BKUYFWCQSA-N 0 2 607.360 3.967 50 10 KHCALN COc1cc(OC)c(CN2C(=O)c3ccccc3C2=O)cc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000097969952 553947345 /nfs/dbraw/zinc/94/73/45/553947345.db2.gz BZESXNVWPTVZNI-CIAFOILYSA-N 0 2 529.480 3.510 50 10 KHCALN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971855 553963208 /nfs/dbraw/zinc/96/32/08/553963208.db2.gz KXOLQGBVBOQHTJ-KRWDZBQOSA-N 0 2 571.538 3.944 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971856 553963186 /nfs/dbraw/zinc/96/31/86/553963186.db2.gz KXOLQGBVBOQHTJ-QGZVFWFLSA-N 0 2 571.538 3.944 50 10 biogenic KHCALN COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971957 553964596 /nfs/dbraw/zinc/96/45/96/553964596.db2.gz YABLIIOAHUGJDP-CQSZACIVSA-N 0 2 554.504 3.709 50 10 biogenic KHCALN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971958 553964645 /nfs/dbraw/zinc/96/46/45/553964645.db2.gz YABLIIOAHUGJDP-AWEZNQCLSA-N 0 2 554.504 3.709 50 10 biogenic KHCALN COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971977 553964706 /nfs/dbraw/zinc/96/47/06/553964706.db2.gz IXLKJEVPRSMNAQ-CQSZACIVSA-N 0 2 562.483 3.798 50 10 biogenic KHCALN COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971978 553964652 /nfs/dbraw/zinc/96/46/52/553964652.db2.gz IXLKJEVPRSMNAQ-AWEZNQCLSA-N 0 2 562.483 3.798 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc2ccc(OC)cc2n(C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972002 553965106 /nfs/dbraw/zinc/96/51/06/553965106.db2.gz QMSCOIHAHZFVQO-MRXNPFEDSA-N 0 2 575.526 3.544 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc2ccc(OC)cc2n(C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972003 553964843 /nfs/dbraw/zinc/96/48/43/553964843.db2.gz QMSCOIHAHZFVQO-INIZCTEOSA-N 0 2 575.526 3.544 50 10 biogenic KHCALN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972020 553964888 /nfs/dbraw/zinc/96/48/88/553964888.db2.gz RWBOKLJRXYGNQD-CQSZACIVSA-N 0 2 524.478 3.700 50 10 biogenic KHCALN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972021 553965337 /nfs/dbraw/zinc/96/53/37/553965337.db2.gz RWBOKLJRXYGNQD-AWEZNQCLSA-N 0 2 524.478 3.700 50 10 biogenic KHCALN COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972025 553965317 /nfs/dbraw/zinc/96/53/17/553965317.db2.gz OSHQGFKHGSYSRA-OAHLLOKOSA-N 0 2 524.478 3.700 50 10 biogenic KHCALN COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972026 553965304 /nfs/dbraw/zinc/96/53/04/553965304.db2.gz OSHQGFKHGSYSRA-HNNXBMFYSA-N 0 2 524.478 3.700 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1OC(C)=O ZINC000097972053 553965615 /nfs/dbraw/zinc/96/56/15/553965615.db2.gz SETWFFWTIUXCDG-HNNXBMFYSA-N 0 2 534.473 3.960 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC(C)=O ZINC000097972053 553965611 /nfs/dbraw/zinc/96/56/11/553965611.db2.gz SETWFFWTIUXCDG-HNNXBMFYSA-N 0 2 534.473 3.960 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1OC(C)=O ZINC000097972054 553965803 /nfs/dbraw/zinc/96/58/03/553965803.db2.gz SETWFFWTIUXCDG-OAHLLOKOSA-N 0 2 534.473 3.960 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC(C)=O ZINC000097972054 553965800 /nfs/dbraw/zinc/96/58/00/553965800.db2.gz SETWFFWTIUXCDG-OAHLLOKOSA-N 0 2 534.473 3.960 50 10 biogenic KHCALN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc5c43)c(=O)n(C)c2c1 ZINC000097972066 553965626 /nfs/dbraw/zinc/96/56/26/553965626.db2.gz QGXMDEWVTJXPPK-INIZCTEOSA-N 0 2 527.485 3.878 50 10 biogenic KHCALN COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc5c43)c(=O)n(C)c2c1 ZINC000097972067 553965602 /nfs/dbraw/zinc/96/56/02/553965602.db2.gz QGXMDEWVTJXPPK-MRXNPFEDSA-N 0 2 527.485 3.878 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972084 553965754 /nfs/dbraw/zinc/96/57/54/553965754.db2.gz IMKVWWMBGZNUHE-CQSZACIVSA-N 0 2 554.504 3.709 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972085 553965857 /nfs/dbraw/zinc/96/58/57/553965857.db2.gz IMKVWWMBGZNUHE-AWEZNQCLSA-N 0 2 554.504 3.709 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CC3)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972086 553966056 /nfs/dbraw/zinc/96/60/56/553966056.db2.gz APXVAULLPWAZPI-INIZCTEOSA-N 0 2 557.511 3.554 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CC3)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972087 553966104 /nfs/dbraw/zinc/96/61/04/553966104.db2.gz APXVAULLPWAZPI-MRXNPFEDSA-N 0 2 557.511 3.554 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972098 553966030 /nfs/dbraw/zinc/96/60/30/553966030.db2.gz ORCKOQPGDOWFAC-CQSZACIVSA-N 0 2 554.504 3.709 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972099 553966076 /nfs/dbraw/zinc/96/60/76/553966076.db2.gz ORCKOQPGDOWFAC-AWEZNQCLSA-N 0 2 554.504 3.709 50 10 biogenic KHCALN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)[nH]c(=S)n(Cc3ccc5c(c3)OCO5)c4=O)CC2)cc1 ZINC000098049478 554166384 /nfs/dbraw/zinc/16/63/84/554166384.db2.gz RJQAGZYSPHWNTG-UHFFFAOYSA-N 0 2 530.606 3.807 50 10 KHCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(I)c1O ZINC000100062159 554199031 /nfs/dbraw/zinc/19/90/31/554199031.db2.gz GUEHWHYYCGCTCY-NTUHNPAUSA-N 0 2 529.128 3.619 50 10 KHCALN Cc1ccccc1N1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)C(=O)NC1=S ZINC000100068664 554200410 /nfs/dbraw/zinc/20/04/10/554200410.db2.gz YSKXFYJXMNUZDB-IZZDOVSWSA-N 0 2 590.180 3.741 50 10 KHCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000100164414 554235833 /nfs/dbraw/zinc/23/58/33/554235833.db2.gz HKPSJEHXWQLZGT-NVNXTCNLSA-N 0 2 524.165 3.997 50 10 KHCALN COc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2ccc(C)cc2)C1=O ZINC000100165100 554236267 /nfs/dbraw/zinc/23/62/67/554236267.db2.gz HPVZYPBJZYRUBA-ZSOIEALJSA-N 0 2 560.129 3.674 50 10 KHCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(I)c3)C2=O)c1 ZINC000100192357 554245162 /nfs/dbraw/zinc/24/51/62/554245162.db2.gz ZFYBZYVAQUXWLC-AWNIVKPZSA-N 0 2 588.139 3.885 50 10 KHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(I)c3)C2=O)cc1 ZINC000100192973 554245372 /nfs/dbraw/zinc/24/53/72/554245372.db2.gz XEESGKNANBKVIQ-WUXMJOGZSA-N 0 2 527.112 3.734 50 10 KHCALN CNc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I ZINC000100193090 554245466 /nfs/dbraw/zinc/24/54/66/554245466.db2.gz AZXRSJQBCGGXNT-NTUHNPAUSA-N 0 2 587.155 3.912 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OC)c(I)c3)C2=O)cc1 ZINC000100215918 554250268 /nfs/dbraw/zinc/25/02/68/554250268.db2.gz ZYPSNMHUSFGGSF-NTUHNPAUSA-N 0 2 604.138 3.579 50 10 KHCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C1=O ZINC000100221191 554251750 /nfs/dbraw/zinc/25/17/50/554251750.db2.gz YYTXCJZTQNYFBY-QNGOZBTKSA-N 0 2 525.517 3.557 50 10 KHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1 ZINC000100241272 554260204 /nfs/dbraw/zinc/26/02/04/554260204.db2.gz LMUCQQCPFFZGBD-HAHDFKILSA-N 0 2 525.517 3.557 50 10 KHCALN COc1cc(Br)c(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC ZINC000100280459 554276470 /nfs/dbraw/zinc/27/64/70/554276470.db2.gz ZAVDJNNFNNPXTO-QPEQYQDCSA-N 0 2 529.128 3.532 50 10 KHCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(I)c1O ZINC000100282359 554277004 /nfs/dbraw/zinc/27/70/04/554277004.db2.gz GUEHWHYYCGCTCY-QPEQYQDCSA-N 0 2 529.128 3.619 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C2=O)cc1 ZINC000100345272 554329962 /nfs/dbraw/zinc/32/99/62/554329962.db2.gz LWTBGNBGWMRJGE-WQRHYEAKSA-N 0 2 534.437 3.979 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(I)cc4)N=C3C)cc2)nc(OC)n1 ZINC000100374201 554358840 /nfs/dbraw/zinc/35/88/40/554358840.db2.gz AYEZXTMIKHBBGX-CPNJWEJPSA-N 0 2 620.429 3.618 50 10 KHCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(I)cc(I)c1O ZINC000100482112 554402080 /nfs/dbraw/zinc/40/20/80/554402080.db2.gz ZKMUOYGGRAXPNM-SDQBBNPISA-N 0 2 566.520 3.716 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(C)=NN(c4ccc(C)cc4C)C3=O)cc2)nc(OC)n1 ZINC000100507606 554408159 /nfs/dbraw/zinc/40/81/59/554408159.db2.gz ZBGOMRBIQQCANZ-XSFVSMFZSA-N 0 2 522.587 3.630 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Br)cc4)N=C3C)cc2)nc(OC)n1 ZINC000100507705 554408172 /nfs/dbraw/zinc/40/81/72/554408172.db2.gz JJEOBEDUJRNJPY-CPNJWEJPSA-N 0 2 573.429 3.776 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)nc(OC)n1 ZINC000100535655 554412143 /nfs/dbraw/zinc/41/21/43/554412143.db2.gz PKTYAOBSXVOQTE-CPNJWEJPSA-N 0 2 528.978 3.667 50 10 KHCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)nc(OC)n1 ZINC000100535704 554412415 /nfs/dbraw/zinc/41/24/15/554412415.db2.gz BQCCUXZXLLDCSG-CPNJWEJPSA-N 0 2 528.978 3.667 50 10 KHCALN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000100540427 554412794 /nfs/dbraw/zinc/41/27/94/554412794.db2.gz PVJGGZJIFKRDDO-ATVHPVEESA-N 0 2 516.651 3.784 50 10 KHCALN CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000100644816 554436632 /nfs/dbraw/zinc/43/66/32/554436632.db2.gz OJAVUNHGQVRDBG-PXNMLYILSA-N 0 2 523.767 3.905 50 10 KHCALN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000100840298 554488521 /nfs/dbraw/zinc/48/85/21/554488521.db2.gz XSQJJAUCPBJMBY-CYVLTUHYSA-N 0 2 540.671 3.548 50 10 KHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)C2=O)cc1 ZINC000101090267 554581665 /nfs/dbraw/zinc/58/16/65/554581665.db2.gz VROIPKQYUBIXON-WOJGMQOQSA-N 0 2 534.437 3.979 50 10 KHCALN COc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101114086 554642490 /nfs/dbraw/zinc/64/24/90/554642490.db2.gz WQVGGGRFPAYRJJ-RGEXLXHISA-N 0 2 526.958 3.728 50 10 KHCALN COc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000101148917 554656733 /nfs/dbraw/zinc/65/67/33/554656733.db2.gz YIHGFGSMKBPTJM-BKUYFWCQSA-N 0 2 530.924 3.724 50 10 KHCALN COc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101350294 554738041 /nfs/dbraw/zinc/73/80/41/554738041.db2.gz WQVGGGRFPAYRJJ-XMHGGMMESA-N 0 2 526.958 3.728 50 10 KHCALN CCOc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000101350409 554738109 /nfs/dbraw/zinc/73/81/09/554738109.db2.gz OYQXXEGWCLNEIB-XQNSMLJCSA-N 0 2 520.567 3.773 50 10 KHCALN COc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@@H](c2ccncc2)CN(C)[C@@]32c3cc(F)ccc3N(C)C2=O)cc1 ZINC000101405121 554761525 /nfs/dbraw/zinc/76/15/25/554761525.db2.gz IDLJIICRYFXHEU-OFEZKSIWSA-N 0 2 548.665 3.930 50 10 KHCALN COc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@H](c2ccncc2)CN(C)[C@@]32c3cc(F)ccc3N(C)C2=O)cc1 ZINC000101405126 554761595 /nfs/dbraw/zinc/76/15/95/554761595.db2.gz IDLJIICRYFXHEU-ZGOJTZKKSA-N 0 2 548.665 3.930 50 10 KHCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101415415 554764618 /nfs/dbraw/zinc/76/46/18/554764618.db2.gz DDWPNRRDUCYGNH-HMMYKYKNSA-N 0 2 520.567 3.692 50 10 KHCALN CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000101677904 554828167 /nfs/dbraw/zinc/82/81/67/554828167.db2.gz HDTSLBGIQUCEHM-LICLKQGHSA-N 0 2 578.359 3.607 50 10 KHCALN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)cc2)nn1 ZINC000102579611 554971996 /nfs/dbraw/zinc/97/19/96/554971996.db2.gz HPFQRPDJASMGQF-RGEXLXHISA-N 0 2 573.653 3.655 50 10 KHCALN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCCCC(=O)[O-])C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000102823994 1066533102 /nfs/dbraw/zinc/53/31/02/1066533102.db2.gz XSQJJAUCPBJMBY-XDJHFCHBSA-N 0 2 540.671 3.548 50 10 KHCALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000102931339 555158813 /nfs/dbraw/zinc/15/88/13/555158813.db2.gz WEHUEYVCPMGBQD-UHFFFAOYSA-N 0 2 562.581 3.825 50 10 KHCALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000102931341 555158795 /nfs/dbraw/zinc/15/87/95/555158795.db2.gz HBSYYJJDHZQUET-UHFFFAOYSA-N 0 2 562.581 3.825 50 10 KHCALN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)c1 ZINC000102937311 555165478 /nfs/dbraw/zinc/16/54/78/555165478.db2.gz GMBSTMZINDPQCC-UHFFFAOYSA-N 0 2 602.112 3.734 50 10 KHCALN COc1ccc(N2CCN(c3nc4cc5c(cc4nc3NS(=O)(=O)c3ccccc3)OCCO5)CC2)cc1 ZINC000103005461 555203705 /nfs/dbraw/zinc/20/37/05/555203705.db2.gz GSZNQHTXYVVXAF-UHFFFAOYSA-N 0 2 533.610 3.537 50 10 KHCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000103255480 555345708 /nfs/dbraw/zinc/34/57/08/555345708.db2.gz JGTTXDLZURSXLC-RCCKNPSSSA-N 0 2 520.567 3.692 50 10 KHCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000103748824 555467008 /nfs/dbraw/zinc/46/70/08/555467008.db2.gz AEATZUBZTMYDCX-OVCLIPMQSA-N 0 2 571.165 3.839 50 10 KHCALN COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447394 571423649 /nfs/dbraw/zinc/42/36/49/571423649.db2.gz FLCMQBPEEHBKIL-MRXNPFEDSA-N 0 2 557.511 3.885 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447397 571423643 /nfs/dbraw/zinc/42/36/43/571423643.db2.gz FLCMQBPEEHBKIL-INIZCTEOSA-N 0 2 557.511 3.885 50 10 biogenic KHCALN O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447501 571423757 /nfs/dbraw/zinc/42/37/57/571423757.db2.gz YTMNKIODANRXHW-HNNXBMFYSA-N 0 2 525.469 3.594 50 10 biogenic KHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cc3cccc4c3n(c1=O)CC4)CC(=O)O2 ZINC000108447501 571423756 /nfs/dbraw/zinc/42/37/56/571423756.db2.gz YTMNKIODANRXHW-HNNXBMFYSA-N 0 2 525.469 3.594 50 10 biogenic KHCALN O=C1C[C@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447503 571423734 /nfs/dbraw/zinc/42/37/34/571423734.db2.gz YTMNKIODANRXHW-OAHLLOKOSA-N 0 2 525.469 3.594 50 10 biogenic KHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cc3cccc4c3n(c1=O)CC4)CC(=O)O2 ZINC000108447503 571423732 /nfs/dbraw/zinc/42/37/32/571423732.db2.gz YTMNKIODANRXHW-OAHLLOKOSA-N 0 2 525.469 3.594 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC ZINC000108448076 571424049 /nfs/dbraw/zinc/42/40/49/571424049.db2.gz JTFABHZPGOHJJO-ZDUSSCGKSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1OC ZINC000108448076 571424047 /nfs/dbraw/zinc/42/40/47/571424047.db2.gz JTFABHZPGOHJJO-ZDUSSCGKSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC ZINC000108448078 571424125 /nfs/dbraw/zinc/42/41/25/571424125.db2.gz JTFABHZPGOHJJO-CYBMUJFWSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1OC ZINC000108448078 571424124 /nfs/dbraw/zinc/42/41/24/571424124.db2.gz JTFABHZPGOHJJO-CYBMUJFWSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COC(=O)C[C@H](c1ccc(OCCN2CCCC2=O)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108448157 571424002 /nfs/dbraw/zinc/42/40/02/571424002.db2.gz HWEMVMXRTCOCDC-LJQANCHMSA-N 0 2 591.569 3.684 50 10 biogenic KHCALN COC(=O)C[C@@H](c1ccc(OCCN2CCCC2=O)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108448160 571424116 /nfs/dbraw/zinc/42/41/16/571424116.db2.gz HWEMVMXRTCOCDC-IBGZPJMESA-N 0 2 591.569 3.684 50 10 biogenic KHCALN COc1ccc2occ([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)c2c1 ZINC000108448433 571424208 /nfs/dbraw/zinc/42/42/08/571424208.db2.gz YWPNBVYHGDARNQ-ZDUSSCGKSA-N 0 2 530.441 3.838 50 10 biogenic KHCALN COc1ccc2occ([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)c2c1 ZINC000108448433 571424206 /nfs/dbraw/zinc/42/42/06/571424206.db2.gz YWPNBVYHGDARNQ-ZDUSSCGKSA-N 0 2 530.441 3.838 50 10 biogenic KHCALN COc1ccc2occ([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)c2c1 ZINC000108448436 571424228 /nfs/dbraw/zinc/42/42/28/571424228.db2.gz YWPNBVYHGDARNQ-CYBMUJFWSA-N 0 2 530.441 3.838 50 10 biogenic KHCALN COc1ccc2occ([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)c2c1 ZINC000108448436 571424227 /nfs/dbraw/zinc/42/42/27/571424227.db2.gz YWPNBVYHGDARNQ-CYBMUJFWSA-N 0 2 530.441 3.838 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108448445 571424166 /nfs/dbraw/zinc/42/41/66/571424166.db2.gz GVEICTMRUVWSCF-OAHLLOKOSA-N 0 2 561.499 3.533 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108448448 571424243 /nfs/dbraw/zinc/42/42/43/571424243.db2.gz GVEICTMRUVWSCF-HNNXBMFYSA-N 0 2 561.499 3.533 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448638 571424399 /nfs/dbraw/zinc/42/43/99/571424399.db2.gz NPHNYHAJLYBXFH-OAHLLOKOSA-N 0 2 543.484 3.842 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448641 571424359 /nfs/dbraw/zinc/42/43/59/571424359.db2.gz NPHNYHAJLYBXFH-HNNXBMFYSA-N 0 2 543.484 3.842 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC(C)=O ZINC000108448796 571424549 /nfs/dbraw/zinc/42/45/49/571424549.db2.gz VQYPTQQCROYUDX-AWEZNQCLSA-N 0 2 550.472 3.666 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1OC(C)=O ZINC000108448796 571424548 /nfs/dbraw/zinc/42/45/48/571424548.db2.gz VQYPTQQCROYUDX-AWEZNQCLSA-N 0 2 550.472 3.666 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC(C)=O ZINC000108448800 571424478 /nfs/dbraw/zinc/42/44/78/571424478.db2.gz VQYPTQQCROYUDX-CQSZACIVSA-N 0 2 550.472 3.666 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1OC(C)=O ZINC000108448800 571424477 /nfs/dbraw/zinc/42/44/77/571424477.db2.gz VQYPTQQCROYUDX-CQSZACIVSA-N 0 2 550.472 3.666 50 10 biogenic KHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1OC ZINC000108448819 571424537 /nfs/dbraw/zinc/42/45/37/571424537.db2.gz HUUDGLAACXYPLX-ZDUSSCGKSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1OC ZINC000108448819 571424535 /nfs/dbraw/zinc/42/45/35/571424535.db2.gz HUUDGLAACXYPLX-ZDUSSCGKSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1OC ZINC000108448822 571424602 /nfs/dbraw/zinc/42/46/02/571424602.db2.gz HUUDGLAACXYPLX-CYBMUJFWSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1OC ZINC000108448822 571424600 /nfs/dbraw/zinc/42/46/00/571424600.db2.gz HUUDGLAACXYPLX-CYBMUJFWSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COC(=O)COc1c(OC)cccc1[C@@H](CC(=O)OC)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448955 571424528 /nfs/dbraw/zinc/42/45/28/571424528.db2.gz NCHWNCGQAPXBTK-QGZVFWFLSA-N 0 2 550.516 3.832 50 10 biogenic KHCALN COC(=O)COc1c(OC)cccc1[C@H](CC(=O)OC)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448958 571424614 /nfs/dbraw/zinc/42/46/14/571424614.db2.gz NCHWNCGQAPXBTK-KRWDZBQOSA-N 0 2 550.516 3.832 50 10 biogenic KHCALN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c2c1 ZINC000108449184 571424679 /nfs/dbraw/zinc/42/46/79/571424679.db2.gz RUZMTQRBARHHEU-AWEZNQCLSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)[nH]c2c1 ZINC000108449184 571424678 /nfs/dbraw/zinc/42/46/78/571424678.db2.gz RUZMTQRBARHHEU-AWEZNQCLSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c2c1 ZINC000108449187 571424732 /nfs/dbraw/zinc/42/47/32/571424732.db2.gz RUZMTQRBARHHEU-CQSZACIVSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COc1ccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)[nH]c2c1 ZINC000108449187 571424731 /nfs/dbraw/zinc/42/47/31/571424731.db2.gz RUZMTQRBARHHEU-CQSZACIVSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COC(=O)COc1cc([C@@H](CC(=O)OC)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1OC ZINC000108449427 571424748 /nfs/dbraw/zinc/42/47/48/571424748.db2.gz KJASBHVGXHWVMA-QGZVFWFLSA-N 0 2 550.516 3.832 50 10 biogenic KHCALN COC(=O)COc1cc([C@H](CC(=O)OC)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1OC ZINC000108449431 571424757 /nfs/dbraw/zinc/42/47/57/571424757.db2.gz KJASBHVGXHWVMA-KRWDZBQOSA-N 0 2 550.516 3.832 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449742 571424837 /nfs/dbraw/zinc/42/48/37/571424837.db2.gz LCJNRCXYACMTTD-OAHLLOKOSA-N 0 2 582.514 3.626 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449744 571424811 /nfs/dbraw/zinc/42/48/11/571424811.db2.gz LCJNRCXYACMTTD-HNNXBMFYSA-N 0 2 582.514 3.626 50 10 biogenic KHCALN COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449897 571425041 /nfs/dbraw/zinc/42/50/41/571425041.db2.gz DBOOAVZEXFQNDE-AWEZNQCLSA-N 0 2 532.457 3.789 50 10 biogenic KHCALN COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449900 571424997 /nfs/dbraw/zinc/42/49/97/571424997.db2.gz DBOOAVZEXFQNDE-CQSZACIVSA-N 0 2 532.457 3.789 50 10 biogenic KHCALN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)n(C)c2c1 ZINC000108449962 571425046 /nfs/dbraw/zinc/42/50/46/571425046.db2.gz XIZNEEYQBYAPQL-HNNXBMFYSA-N 0 2 543.484 3.584 50 10 biogenic KHCALN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)n(C)c2c1 ZINC000108449962 571425045 /nfs/dbraw/zinc/42/50/45/571425045.db2.gz XIZNEEYQBYAPQL-HNNXBMFYSA-N 0 2 543.484 3.584 50 10 biogenic KHCALN COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)n(C)c2c1 ZINC000108449965 571425022 /nfs/dbraw/zinc/42/50/22/571425022.db2.gz XIZNEEYQBYAPQL-OAHLLOKOSA-N 0 2 543.484 3.584 50 10 biogenic KHCALN COc1ccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)n(C)c2c1 ZINC000108449965 571425021 /nfs/dbraw/zinc/42/50/21/571425021.db2.gz XIZNEEYQBYAPQL-OAHLLOKOSA-N 0 2 543.484 3.584 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108450155 571425194 /nfs/dbraw/zinc/42/51/94/571425194.db2.gz QRNVBSDQDHBBBP-CQSZACIVSA-N 0 2 531.473 3.525 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108450159 571425112 /nfs/dbraw/zinc/42/51/12/571425112.db2.gz QRNVBSDQDHBBBP-AWEZNQCLSA-N 0 2 531.473 3.525 50 10 biogenic KHCALN COC(=O)COc1ccc([C@@H](CC(=O)OC)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000108450420 571425373 /nfs/dbraw/zinc/42/53/73/571425373.db2.gz OCXRKMPCTFDADN-QGZVFWFLSA-N 0 2 550.516 3.832 50 10 biogenic KHCALN COC(=O)COc1ccc([C@H](CC(=O)OC)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000108450424 571425321 /nfs/dbraw/zinc/42/53/21/571425321.db2.gz OCXRKMPCTFDADN-KRWDZBQOSA-N 0 2 550.516 3.832 50 10 biogenic KHCALN O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108450483 571425360 /nfs/dbraw/zinc/42/53/60/571425360.db2.gz HTHDUMNAOAYCPC-INIZCTEOSA-N 0 2 539.496 3.985 50 10 biogenic KHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2 ZINC000108450483 571425359 /nfs/dbraw/zinc/42/53/59/571425359.db2.gz HTHDUMNAOAYCPC-INIZCTEOSA-N 0 2 539.496 3.985 50 10 biogenic KHCALN O=C1C[C@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108450485 571425290 /nfs/dbraw/zinc/42/52/90/571425290.db2.gz HTHDUMNAOAYCPC-MRXNPFEDSA-N 0 2 539.496 3.985 50 10 biogenic KHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2 ZINC000108450485 571425288 /nfs/dbraw/zinc/42/52/88/571425288.db2.gz HTHDUMNAOAYCPC-MRXNPFEDSA-N 0 2 539.496 3.985 50 10 biogenic KHCALN COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108450572 571425349 /nfs/dbraw/zinc/42/53/49/571425349.db2.gz IQGJGBPGVNLZCH-ZDUSSCGKSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000108450572 571425348 /nfs/dbraw/zinc/42/53/48/571425348.db2.gz IQGJGBPGVNLZCH-ZDUSSCGKSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1cc(OC)c([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108450574 571425344 /nfs/dbraw/zinc/42/53/44/571425344.db2.gz IQGJGBPGVNLZCH-CYBMUJFWSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1cc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000108450574 571425343 /nfs/dbraw/zinc/42/53/43/571425343.db2.gz IQGJGBPGVNLZCH-CYBMUJFWSA-N 0 2 522.462 3.749 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCCO2 ZINC000108450925 571425519 /nfs/dbraw/zinc/42/55/19/571425519.db2.gz YLHHCCBVNKFBIW-ZDUSSCGKSA-N 0 2 520.446 3.503 50 10 biogenic KHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCCO2 ZINC000108450925 571425518 /nfs/dbraw/zinc/42/55/18/571425518.db2.gz YLHHCCBVNKFBIW-ZDUSSCGKSA-N 0 2 520.446 3.503 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCCO2 ZINC000108450928 571425551 /nfs/dbraw/zinc/42/55/51/571425551.db2.gz YLHHCCBVNKFBIW-CYBMUJFWSA-N 0 2 520.446 3.503 50 10 biogenic KHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCCO2 ZINC000108450928 571425549 /nfs/dbraw/zinc/42/55/49/571425549.db2.gz YLHHCCBVNKFBIW-CYBMUJFWSA-N 0 2 520.446 3.503 50 10 biogenic KHCALN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)cc2c1 ZINC000108451067 571425483 /nfs/dbraw/zinc/42/54/83/571425483.db2.gz AWDDWCMSVGWKLQ-AWEZNQCLSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2c1 ZINC000108451067 571425482 /nfs/dbraw/zinc/42/54/82/571425482.db2.gz AWDDWCMSVGWKLQ-AWEZNQCLSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)cc2c1 ZINC000108451070 571425446 /nfs/dbraw/zinc/42/54/46/571425446.db2.gz AWDDWCMSVGWKLQ-CQSZACIVSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2c1 ZINC000108451070 571425444 /nfs/dbraw/zinc/42/54/44/571425444.db2.gz AWDDWCMSVGWKLQ-CQSZACIVSA-N 0 2 529.457 3.574 50 10 biogenic KHCALN COC(=O)C[C@@H](c1cc2ccccc2n(C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451402 571425665 /nfs/dbraw/zinc/42/56/65/571425665.db2.gz XAVDGEVPMHMLHI-HNNXBMFYSA-N 0 2 545.500 3.535 50 10 biogenic KHCALN COC(=O)C[C@H](c1cc2ccccc2n(C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451405 571425636 /nfs/dbraw/zinc/42/56/36/571425636.db2.gz XAVDGEVPMHMLHI-OAHLLOKOSA-N 0 2 545.500 3.535 50 10 biogenic KHCALN COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000217621376 571601967 /nfs/dbraw/zinc/60/19/67/571601967.db2.gz GRMFPPIMBTWIQA-IBGZPJMESA-N 0 2 577.586 3.983 50 10 KHCALN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000217621462 571602079 /nfs/dbraw/zinc/60/20/79/571602079.db2.gz GRMFPPIMBTWIQA-LJQANCHMSA-N 0 2 577.586 3.983 50 10 KHCALN O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217627394 571602085 /nfs/dbraw/zinc/60/20/85/571602085.db2.gz XUAILXMJNBUMJP-GOSISDBHSA-N 0 2 531.517 3.686 50 10 KHCALN O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217627465 571602053 /nfs/dbraw/zinc/60/20/53/571602053.db2.gz XUAILXMJNBUMJP-SFHVURJKSA-N 0 2 531.517 3.686 50 10 KHCALN COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000217666586 571602294 /nfs/dbraw/zinc/60/22/94/571602294.db2.gz LEHTXWYFBCIEMU-FQEVSTJZSA-N 0 2 560.603 3.890 50 10 KHCALN COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000217666673 571602275 /nfs/dbraw/zinc/60/22/75/571602275.db2.gz LEHTXWYFBCIEMU-HXUWFJFHSA-N 0 2 560.603 3.890 50 10 KHCALN COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCN(C)CC3)c3c(=O)c(O)c(O)c4c(O)cc(-c5ccccc5)oc3-4)cc2c1 ZINC000217670289 571602335 /nfs/dbraw/zinc/60/23/35/571602335.db2.gz OFBBBBHCADDNLO-NRFANRHFSA-N 0 2 597.624 3.723 50 10 KHCALN COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCN(C)CC3)c3c(=O)c(O)c(O)c4c(O)cc(-c5ccccc5)oc3-4)cc2c1 ZINC000217670379 571602271 /nfs/dbraw/zinc/60/22/71/571602271.db2.gz OFBBBBHCADDNLO-OAQYLSRUSA-N 0 2 597.624 3.723 50 10 KHCALN COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1 ZINC000217693857 1066194358 /nfs/dbraw/zinc/19/43/58/1066194358.db2.gz SSIDLTHLGXNJMH-NRFANRHFSA-N 0 2 560.603 3.890 50 10 KHCALN COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1 ZINC000217693943 1066513783 /nfs/dbraw/zinc/51/37/83/1066513783.db2.gz SSIDLTHLGXNJMH-OAQYLSRUSA-N 0 2 560.603 3.890 50 10 KHCALN COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000217702186 1066514342 /nfs/dbraw/zinc/51/43/42/1066514342.db2.gz FWNGLPQRWVSRTE-IBGZPJMESA-N 0 2 546.576 3.587 50 10 KHCALN COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000217702265 1066514442 /nfs/dbraw/zinc/51/44/42/1066514442.db2.gz FWNGLPQRWVSRTE-LJQANCHMSA-N 0 2 546.576 3.587 50 10 KHCALN COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000217715656 1066514332 /nfs/dbraw/zinc/51/43/32/1066514332.db2.gz VDRCKWAOXPKYLL-IBGZPJMESA-N 0 2 546.576 3.587 50 10 KHCALN COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000217715724 1066514285 /nfs/dbraw/zinc/51/42/85/1066514285.db2.gz VDRCKWAOXPKYLL-LJQANCHMSA-N 0 2 546.576 3.587 50 10 KHCALN COc1ccc2occ([C@H](CC(=O)N3CCN(C)CC3)c3c(=O)c(O)c(O)c4c(O)cc(-c5ccccc5)oc3-4)c(=O)c2c1 ZINC000217733816 1066514239 /nfs/dbraw/zinc/51/42/39/1066514239.db2.gz KNBKXMQFYBJARZ-FQEVSTJZSA-N 0 2 598.608 3.988 50 10 KHCALN COc1ccc2occ([C@@H](CC(=O)N3CCN(C)CC3)c3c(=O)c(O)c(O)c4c(O)cc(-c5ccccc5)oc3-4)c(=O)c2c1 ZINC000217733886 1066514137 /nfs/dbraw/zinc/51/41/37/1066514137.db2.gz KNBKXMQFYBJARZ-HXUWFJFHSA-N 0 2 598.608 3.988 50 10 KHCALN COc1cc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc2c1OCO2 ZINC000217791087 1066514116 /nfs/dbraw/zinc/51/41/16/1066514116.db2.gz RJIXYSVXANPSMB-SFHVURJKSA-N 0 2 561.543 3.695 50 10 KHCALN COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc2c1OCO2 ZINC000217791187 1066514191 /nfs/dbraw/zinc/51/41/91/1066514191.db2.gz RJIXYSVXANPSMB-GOSISDBHSA-N 0 2 561.543 3.695 50 10 KHCALN COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000217804377 1066514316 /nfs/dbraw/zinc/51/43/16/1066514316.db2.gz DGGHZVYONZOBJD-IBGZPJMESA-N 0 2 547.560 3.975 50 10 KHCALN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000217804458 1066514265 /nfs/dbraw/zinc/51/42/65/1066514265.db2.gz DGGHZVYONZOBJD-LJQANCHMSA-N 0 2 547.560 3.975 50 10 KHCALN COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000217811742 1066514304 /nfs/dbraw/zinc/51/43/04/1066514304.db2.gz PGDQNBVPRVICOF-FQEVSTJZSA-N 0 2 590.629 3.899 50 10 KHCALN COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000217811814 1066514359 /nfs/dbraw/zinc/51/43/59/1066514359.db2.gz PGDQNBVPRVICOF-HXUWFJFHSA-N 0 2 590.629 3.899 50 10 KHCALN CN1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217828352 1066514425 /nfs/dbraw/zinc/51/44/25/1066514425.db2.gz GWSIMFXBBVKYKT-LJQANCHMSA-N 0 2 544.560 3.602 50 10 KHCALN CN1CCN(C(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217828434 1066514992 /nfs/dbraw/zinc/51/49/92/1066514992.db2.gz GWSIMFXBBVKYKT-IBGZPJMESA-N 0 2 544.560 3.602 50 10 KHCALN CN1CCN(C(=O)C[C@@H](c2coc3ccccc3c2=O)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217857261 1066514761 /nfs/dbraw/zinc/51/47/61/1066514761.db2.gz GISAJDWORJQDST-FQEVSTJZSA-N 0 2 568.582 3.979 50 10 KHCALN CN1CCN(C(=O)C[C@H](c2coc3ccccc3c2=O)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217857326 1066515067 /nfs/dbraw/zinc/51/50/67/1066515067.db2.gz GISAJDWORJQDST-HXUWFJFHSA-N 0 2 568.582 3.979 50 10 KHCALN COc1cc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc(OC)c1O ZINC000217873329 1066515080 /nfs/dbraw/zinc/51/50/80/1066515080.db2.gz LIXCMPUAOIPFMC-SFHVURJKSA-N 0 2 563.559 3.680 50 10 KHCALN COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)cc(OC)c1O ZINC000217873421 1066515053 /nfs/dbraw/zinc/51/50/53/1066515053.db2.gz LIXCMPUAOIPFMC-GOSISDBHSA-N 0 2 563.559 3.680 50 10 KHCALN COc1cc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000217899384 1066515480 /nfs/dbraw/zinc/51/54/80/1066515480.db2.gz VFNJICNZYKDOCP-SFHVURJKSA-N 0 2 533.533 3.672 50 10 KHCALN COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000217899475 1066515430 /nfs/dbraw/zinc/51/54/30/1066515430.db2.gz VFNJICNZYKDOCP-GOSISDBHSA-N 0 2 533.533 3.672 50 10 KHCALN O=C(C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000218374101 571603773 /nfs/dbraw/zinc/60/37/73/571603773.db2.gz QJUIAQBWQMAJFS-GOSISDBHSA-N 0 2 529.471 3.591 50 10 KHCALN O=C(C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000218374180 571603711 /nfs/dbraw/zinc/60/37/11/571603711.db2.gz QJUIAQBWQMAJFS-SFHVURJKSA-N 0 2 529.471 3.591 50 10 KHCALN O=C(C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230485617 572186366 /nfs/dbraw/zinc/18/63/66/572186366.db2.gz MYCRYHRSFFVMPP-SFHVURJKSA-N 0 2 529.471 3.591 50 10 KHCALN O=C(C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230485659 572186346 /nfs/dbraw/zinc/18/63/46/572186346.db2.gz MYCRYHRSFFVMPP-GOSISDBHSA-N 0 2 529.471 3.591 50 10 KHCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C ZINC000409268152 1066196085 /nfs/dbraw/zinc/19/60/85/1066196085.db2.gz QQZDRWMSQRDGND-BKUYFWCQSA-N 0 2 515.522 3.702 50 10 KHCALN COc1ccc2c3c(n(NC(=O)c4cnc5ccc(F)cc5c4O)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000824519494 1066510578 /nfs/dbraw/zinc/51/05/78/1066510578.db2.gz RYXHYVWCBHMSAB-UHFFFAOYSA-N 0 2 511.465 3.595 50 10 KHCALN