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)c1c(COc2ccc(Br)cc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000000629256 551504718 /nfs/dbraw/zinc/50/47/18/551504718.db2.gz VJHZGIZMZUTWAU-UHFFFAOYSA-N 0 2 582.289 4.997 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000000671266 551519200 /nfs/dbraw/zinc/51/92/00/551519200.db2.gz VYVJHFZESANVKE-BKUYFWCQSA-N 0 2 578.419 4.840 50 10 KJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(I)cc4)o3)C2=O)c1 ZINC000000843205 551547704 /nfs/dbraw/zinc/54/77/04/551547704.db2.gz BVCVEKYSZBKSNJ-XDHOZWIPSA-N 0 2 512.303 4.834 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1O ZINC000001124182 551613792 /nfs/dbraw/zinc/61/37/92/551613792.db2.gz NESGDJYTDRRFCF-UXBLZVDNSA-N 0 2 500.132 4.527 50 10 KJCALN COC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000001213865 551626059 /nfs/dbraw/zinc/62/60/59/551626059.db2.gz YYOCZVNTNJUTHZ-VIZOYTHASA-N 0 2 521.751 4.778 50 10 KJCALN Cc1ccc(S(=O)(=O)Nc2cc(Br)c(O)c(Br)c2Br)cc1 ZINC000001234489 551629806 /nfs/dbraw/zinc/62/98/06/551629806.db2.gz ONIYTAUBADZKEA-UHFFFAOYSA-N 0 2 500.006 4.789 50 10 KJCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000001322005 551641766 /nfs/dbraw/zinc/64/17/66/551641766.db2.gz VAYVSDQVZXTHHU-QRVIBDJDSA-N 0 2 503.486 4.878 50 10 KJCALN Cc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000001773986 551697147 /nfs/dbraw/zinc/69/71/47/551697147.db2.gz YPOSVSICFZOGQX-HXUWFJFHSA-N 0 2 509.502 4.821 50 10 KJCALN COC(=O)CN1[C@@H](c2cc(OC)cc([N+](=O)[O-])c2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000001797879 551703142 /nfs/dbraw/zinc/70/31/42/551703142.db2.gz FEGNLQIECXPTBM-UPVQGACJSA-N 0 2 528.359 4.760 50 10 KJCALN COC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000002059238 551741044 /nfs/dbraw/zinc/74/10/44/551741044.db2.gz BYMMZKBPFRHYHK-GZTJUZNOSA-N 0 2 501.720 4.611 50 10 KJCALN CCOC(=O)c1cc(CC)sc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000002060762 551742358 /nfs/dbraw/zinc/74/23/58/551742358.db2.gz NCOHJHZSYMEWID-UHFFFAOYSA-N 0 2 516.626 4.545 50 10 KJCALN CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc3nsnc31)CCCC2 ZINC000002060763 551742389 /nfs/dbraw/zinc/74/23/89/551742389.db2.gz FFXFXPNGWOVRAL-UHFFFAOYSA-N 0 2 542.664 4.861 50 10 KJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(I)cc2)o1 ZINC000002062466 551743427 /nfs/dbraw/zinc/74/34/27/551743427.db2.gz GQYUUOGHWCMNMY-GZTJUZNOSA-N 0 2 518.694 4.871 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1O ZINC000002163791 551781403 /nfs/dbraw/zinc/78/14/03/551781403.db2.gz ATQPVNMQEHXKSS-WUXMJOGZSA-N 0 2 530.600 4.739 50 10 KJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Br)cc3)C2=O)cc1Cl ZINC000002213257 551794443 /nfs/dbraw/zinc/79/44/43/551794443.db2.gz HDGMTWYOWCTZRU-DEDYPNTBSA-N 0 2 528.790 4.958 50 10 KJCALN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000002268949 552085756 /nfs/dbraw/zinc/08/57/56/552085756.db2.gz FBOUQBQXKRHMJD-CPNJWEJPSA-N 0 2 509.312 4.552 50 10 KJCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000002277176 551805571 /nfs/dbraw/zinc/80/55/71/551805571.db2.gz BXAODOVTPMYVHQ-HMAPJEAMSA-N 0 2 547.352 4.961 50 10 KJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000002298173 552089793 /nfs/dbraw/zinc/08/97/93/552089793.db2.gz HFQSPHDPKHUUAC-MHWRWJLKSA-N 0 2 516.691 4.937 50 10 KJCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)c1C)CCCC2 ZINC000002299495 551807660 /nfs/dbraw/zinc/80/76/60/551807660.db2.gz NZYIKGZPNLDTKH-RCCKNPSSSA-N 0 2 517.607 4.878 50 10 KJCALN O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1 ZINC000002351601 552099958 /nfs/dbraw/zinc/09/99/58/552099958.db2.gz VEDJTLWEPXNLFM-UHFFFAOYSA-N 0 2 519.240 4.787 50 10 KJCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000002355122 552100743 /nfs/dbraw/zinc/10/07/43/552100743.db2.gz YOXKDLULWONOOF-MHWRWJLKSA-N 0 2 516.691 4.937 50 10 KJCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000002604550 552135477 /nfs/dbraw/zinc/13/54/77/552135477.db2.gz VBUJCCAAVRQKFY-WSDLNYQXSA-N 0 2 516.916 4.943 50 10 KJCALN CCOc1ccc([C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000002921373 552220795 /nfs/dbraw/zinc/22/07/95/552220795.db2.gz LAMGJHJEMNCDFH-DEOSSOPVSA-N 0 2 533.537 4.793 50 10 KJCALN CCOc1ccc([C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000002921374 552220690 /nfs/dbraw/zinc/22/06/90/552220690.db2.gz LAMGJHJEMNCDFH-XMMPIXPASA-N 0 2 533.537 4.793 50 10 KJCALN CCCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC ZINC000002959613 552233491 /nfs/dbraw/zinc/23/34/91/552233491.db2.gz HSEDDMYEXYAGMA-NTUHNPAUSA-N 0 2 553.793 4.584 50 10 KJCALN CCOC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000002959893 1066218686 /nfs/dbraw/zinc/21/86/86/1066218686.db2.gz XSEPNMSREPVBBU-CPNJWEJPSA-N 0 2 509.312 4.552 50 10 KJCALN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccccc1Oc1ccccc1 ZINC000003265418 552328351 /nfs/dbraw/zinc/32/83/51/552328351.db2.gz SGYKNORCJMVUCO-UHFFFAOYSA-N 0 2 524.576 4.842 50 10 KJCALN CCOC(=O)c1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)Nc2ccc(OC)cc2)CCCC3)cc1 ZINC000003316013 552353858 /nfs/dbraw/zinc/35/38/58/552353858.db2.gz OAQGTGKSLCRIRJ-UHFFFAOYSA-N 0 2 514.625 4.865 50 10 KJCALN Cc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000003878241 552421704 /nfs/dbraw/zinc/42/17/04/552421704.db2.gz YPOSVSICFZOGQX-FQEVSTJZSA-N 0 2 509.502 4.821 50 10 KJCALN COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c2ccccc21 ZINC000004082085 552433886 /nfs/dbraw/zinc/43/38/86/552433886.db2.gz FERDKRJBOPAGPE-LGJNPRDNSA-N 0 2 537.616 4.949 50 10 KJCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)N=C3C)cc2)nc(OC)n1 ZINC000004388314 552458506 /nfs/dbraw/zinc/45/85/06/552458506.db2.gz SWPXRRXYZBCPJH-WJDWOHSUSA-N 0 2 597.868 4.973 50 10 KJCALN CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(Br)cc3C)c2=O)cc1 ZINC000005946962 552515546 /nfs/dbraw/zinc/51/55/46/552515546.db2.gz BOXLCDCQJQRJLY-ZHZULCJRSA-N 0 2 505.438 4.507 50 10 KJCALN COC(=O)CN1[C@H](c2cc(OC)cc([N+](=O)[O-])c2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000006136316 552541417 /nfs/dbraw/zinc/54/14/17/552541417.db2.gz FEGNLQIECXPTBM-LADGPHEKSA-N 0 2 528.359 4.760 50 10 KJCALN COC(=O)CN1[C@H](c2cc(OC)cc([N+](=O)[O-])c2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000006136317 552541392 /nfs/dbraw/zinc/54/13/92/552541392.db2.gz FEGNLQIECXPTBM-ISKFKSNPSA-N 0 2 528.359 4.760 50 10 KJCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O ZINC000006214554 552570755 /nfs/dbraw/zinc/57/07/55/552570755.db2.gz RBQXWCNCHLGEIP-IBGZPJMESA-N 0 2 513.465 4.652 50 10 KJCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O ZINC000006214591 552570732 /nfs/dbraw/zinc/57/07/32/552570732.db2.gz RBQXWCNCHLGEIP-LJQANCHMSA-N 0 2 513.465 4.652 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCCOc4ccccc4OC)c(OC)c3)C2=O)cc1 ZINC000006645195 552972286 /nfs/dbraw/zinc/97/22/86/552972286.db2.gz RROVPVMVVVTKNV-ZHZULCJRSA-N 0 2 597.418 4.599 50 10 KJCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OCc1ccccc1 ZINC000006906962 552978871 /nfs/dbraw/zinc/97/88/71/552978871.db2.gz YHCLBBPVEKZCNZ-UDWIEESQSA-N 0 2 507.340 4.703 50 10 KJCALN CCOC(=O)c1c2c(sc1NC(=O)c1ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc1)CCCC2 ZINC000008440975 553039207 /nfs/dbraw/zinc/03/92/07/553039207.db2.gz RSMZJCXXUUGUTB-PGMHBOJBSA-N 0 2 558.616 4.635 50 10 KJCALN COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1cc(OC)cc([N+](=O)[O-])c1O ZINC000008441395 553040657 /nfs/dbraw/zinc/04/06/57/553040657.db2.gz FEGNLQIECXPTBM-VWNXMTODSA-N 0 2 528.359 4.760 50 10 KJCALN CCCCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000008443633 553047313 /nfs/dbraw/zinc/04/73/13/553047313.db2.gz ZYWPGNAVNKJBGE-PDGQHHTCSA-N 0 2 564.376 4.544 50 10 KJCALN CCCOc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000008443649 553047540 /nfs/dbraw/zinc/04/75/40/553047540.db2.gz CLEBQXSKLOKEJP-YBEGLDIGSA-N 0 2 538.192 4.675 50 10 KJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000008450473 553058352 /nfs/dbraw/zinc/05/83/52/553058352.db2.gz MAHGSEWARQDUCM-WKULSOCRSA-N 0 2 598.725 4.876 50 10 KJCALN CCOC(=O)c1c2c(sc1NC(=O)c1ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc1)CCCC2 ZINC000008455944 553074341 /nfs/dbraw/zinc/07/43/41/553074341.db2.gz QZSUZIVUSZACJM-JWGURIENSA-N 0 2 572.643 4.943 50 10 KJCALN COc1c(I)cc(I)cc1/C=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000008456355 553074513 /nfs/dbraw/zinc/07/45/13/553074513.db2.gz UZXJFOBXGBLWFP-VZUCSPMQSA-N 0 2 614.992 4.673 50 10 KJCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008741516 553132692 /nfs/dbraw/zinc/13/26/92/553132692.db2.gz ZHTCVYZWRRGBKU-LFVJCYFKSA-N 0 2 508.534 4.550 50 10 KJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000008744458 553134199 /nfs/dbraw/zinc/13/41/99/553134199.db2.gz KCVBUXBOVVBARX-HYARGMPZSA-N 0 2 507.388 4.793 50 10 KJCALN CCc1cc(C)cc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2)c1 ZINC000008843098 553165218 /nfs/dbraw/zinc/16/52/18/553165218.db2.gz ZSJUCGBOGZGNGT-ITYLOYPMSA-N 0 2 500.551 4.690 50 10 KJCALN CCc1cc(C)cc(OCCOc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000008843100 553165238 /nfs/dbraw/zinc/16/52/38/553165238.db2.gz ZWRROJCUBDTOFK-BWAHOGKJSA-N 0 2 500.551 4.690 50 10 KJCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O ZINC000008871930 553171869 /nfs/dbraw/zinc/17/18/69/553171869.db2.gz SSUBUAOYOYHRIH-INIZCTEOSA-N 0 2 514.305 4.666 50 10 KJCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O ZINC000008871930 553171865 /nfs/dbraw/zinc/17/18/65/553171865.db2.gz SSUBUAOYOYHRIH-INIZCTEOSA-N 0 2 514.305 4.666 50 10 KJCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O ZINC000008871931 553171844 /nfs/dbraw/zinc/17/18/44/553171844.db2.gz SSUBUAOYOYHRIH-MRXNPFEDSA-N 0 2 514.305 4.666 50 10 KJCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O ZINC000008871931 553171840 /nfs/dbraw/zinc/17/18/40/553171840.db2.gz SSUBUAOYOYHRIH-MRXNPFEDSA-N 0 2 514.305 4.666 50 10 KJCALN COc1cc([N+](=O)[O-])c(Cl)cc1N=CC1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000008989979 553196995 /nfs/dbraw/zinc/19/69/95/553196995.db2.gz FHLSWOMIBJIUSO-LCYFTJDESA-N 0 2 512.691 4.580 50 10 KJCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)c1 ZINC000009012369 553199837 /nfs/dbraw/zinc/19/98/37/553199837.db2.gz NOXSTAGWPKBMMM-ZVHZXABRSA-N 0 2 515.522 4.748 50 10 KJCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009012609 553199906 /nfs/dbraw/zinc/19/99/06/553199906.db2.gz AEJUHQARWADPLL-UCQKPKSFSA-N 0 2 509.518 4.615 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000009075927 553207500 /nfs/dbraw/zinc/20/75/00/553207500.db2.gz GRRJOEAXYMNEKP-UYRXBGFRSA-N 0 2 500.338 4.549 50 10 KJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Br)cc3)C2=O)cc1 ZINC000009075944 553207477 /nfs/dbraw/zinc/20/74/77/553207477.db2.gz NIFILQNPTOQUJV-JWGURIENSA-N 0 2 508.372 4.558 50 10 KJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4OC)c4ccccc34)C2=O)cc1 ZINC000009076024 553207652 /nfs/dbraw/zinc/20/76/52/553207652.db2.gz VMHMWKHWQDMSIZ-MOHJPFBDSA-N 0 2 509.562 4.958 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000009113305 553210730 /nfs/dbraw/zinc/21/07/30/553210730.db2.gz QMTWMQQDKIGIQH-QJOMJCCJSA-N 0 2 516.550 4.527 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4c(F)cccc4Cl)c(OC)c3)C2=O)cc1 ZINC000009310347 553238902 /nfs/dbraw/zinc/23/89/02/553238902.db2.gz UPLGJSSWXXSDMY-LDADJPATSA-N 0 2 510.905 4.742 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009310894 553239102 /nfs/dbraw/zinc/23/91/02/553239102.db2.gz VZDIHWHPCKSADL-OEAKJJBVSA-N 0 2 515.522 4.856 50 10 KJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1 ZINC000009310902 553239321 /nfs/dbraw/zinc/23/93/21/553239321.db2.gz QITRBMLCFHYLHH-WQRHYEAKSA-N 0 2 510.300 4.901 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009310930 553239295 /nfs/dbraw/zinc/23/92/95/553239295.db2.gz MLMJRUWROIIMSV-HYARGMPZSA-N 0 2 501.495 4.547 50 10 KJCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000009310960 553239350 /nfs/dbraw/zinc/23/93/50/553239350.db2.gz ZJXDMWKQCKSLKY-YBFXNURJSA-N 0 2 507.886 4.502 50 10 KJCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000009339713 553243635 /nfs/dbraw/zinc/24/36/35/553243635.db2.gz LMHFYEPBRJEKQF-UCQKPKSFSA-N 0 2 519.941 4.552 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000009425581 553259464 /nfs/dbraw/zinc/25/94/64/553259464.db2.gz TUQGKMIKAOHZRA-ULJHMMPZSA-N 0 2 500.551 4.826 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccccc1OC ZINC000009425691 553259555 /nfs/dbraw/zinc/25/95/55/553259555.db2.gz FPBLHGYFYSBOJK-XLNRJJMWSA-N 0 2 516.550 4.527 50 10 KJCALN COc1cccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000009427858 553260035 /nfs/dbraw/zinc/26/00/35/553260035.db2.gz AJDOAYXMFRBXPH-XYGWBWBKSA-N 0 2 513.525 4.925 50 10 KJCALN COc1ccccc1OCCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000009428326 553260427 /nfs/dbraw/zinc/26/04/27/553260427.db2.gz LMYYLYKUJNWUPA-QJOMJCCJSA-N 0 2 513.525 4.925 50 10 KJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(OC)cc4)c4ccccc34)C2=O)cc1 ZINC000009432091 553261198 /nfs/dbraw/zinc/26/11/98/553261198.db2.gz QCEJFGAFMQHVOR-ITYLOYPMSA-N 0 2 509.562 4.958 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009434425 553263689 /nfs/dbraw/zinc/26/36/89/553263689.db2.gz IDBXIGXWGXKGNL-ULJHMMPZSA-N 0 2 516.550 4.527 50 10 KJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cccc(OC)c4)c4ccccc34)C2=O)cc1 ZINC000009462408 553268291 /nfs/dbraw/zinc/26/82/91/553268291.db2.gz ZSSLIWWKOQJYBI-ONUIUJJFSA-N 0 2 509.562 4.958 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000009514049 553276386 /nfs/dbraw/zinc/27/63/86/553276386.db2.gz ACLZFKVMQPCGJU-JWGURIENSA-N 0 2 506.942 4.863 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1OC ZINC000009553692 553278507 /nfs/dbraw/zinc/27/85/07/553278507.db2.gz ZHYBVRTYJYLTHH-XLNRJJMWSA-N 0 2 516.550 4.527 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009724190 553301328 /nfs/dbraw/zinc/30/13/28/553301328.db2.gz LWDWCLLEJRUKRU-ULJHMMPZSA-N 0 2 500.551 4.826 50 10 KJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)c1 ZINC000009763740 553303549 /nfs/dbraw/zinc/30/35/49/553303549.db2.gz LYGNVXREPVQUFO-ZVHZXABRSA-N 0 2 510.525 4.702 50 10 KJCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 ZINC000009891795 553314423 /nfs/dbraw/zinc/31/44/23/553314423.db2.gz HVYTUMUGHUISEX-HMAPJEAMSA-N 0 2 508.372 4.922 50 10 KJCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000009892466 553314919 /nfs/dbraw/zinc/31/49/19/553314919.db2.gz RRTZILAYNHOMEQ-XDHOZWIPSA-N 0 2 507.340 4.703 50 10 KJCALN CCOc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000011852732 553345519 /nfs/dbraw/zinc/34/55/19/553345519.db2.gz LWXSUXIFMYKMQB-OAQYLSRUSA-N 0 2 539.528 4.912 50 10 KJCALN CCOc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000011852733 553345442 /nfs/dbraw/zinc/34/54/42/553345442.db2.gz LWXSUXIFMYKMQB-NRFANRHFSA-N 0 2 539.528 4.912 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=O)cc1 ZINC000012285250 553356597 /nfs/dbraw/zinc/35/65/97/553356597.db2.gz GLGWRMGDBYJIMP-KQWNVCNZSA-N 0 2 518.591 4.850 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000012285289 553356583 /nfs/dbraw/zinc/35/65/83/553356583.db2.gz SCKWKCJPQGWZDI-STZFKDTASA-N 0 2 506.942 4.781 50 10 KJCALN COC(=O)c1c(C)sc(C(C(=O)c2ccc(OC)c(F)c2)c2sc(C)c(C(=O)OC)c2O)c1O ZINC000012372119 553360582 /nfs/dbraw/zinc/36/05/82/553360582.db2.gz ATUZNBTYXFKXDB-UHFFFAOYSA-N 0 2 508.545 4.573 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000012411519 553363401 /nfs/dbraw/zinc/36/34/01/553363401.db2.gz SUOVGVUBKHBVOF-BOPFTXTBSA-N 0 2 502.470 4.846 50 10 KJCALN COc1ccc2c(c1)c(CC(=O)NCc1cc([N+](=O)[O-])ccc1O)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000012924003 553427578 /nfs/dbraw/zinc/42/75/78/553427578.db2.gz TWKARRBOKOIBHF-UHFFFAOYSA-N 0 2 507.930 4.773 50 10 KJCALN COC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000013601936 553477466 /nfs/dbraw/zinc/47/74/66/553477466.db2.gz BYMMZKBPFRHYHK-BOPFTXTBSA-N 0 2 501.720 4.611 50 10 KJCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013765367 553488915 /nfs/dbraw/zinc/48/89/15/553488915.db2.gz QBSIRRDZRBBXQW-UCQKPKSFSA-N 0 2 503.486 4.878 50 10 KJCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013765885 553488908 /nfs/dbraw/zinc/48/89/08/553488908.db2.gz APWAMKRUSQNIJS-MTJSOVHGSA-N 0 2 515.909 4.652 50 10 KJCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013773541 553489545 /nfs/dbraw/zinc/48/95/45/553489545.db2.gz KZMNNEJCKCOELH-MYYYXRDXSA-N 0 2 527.577 4.824 50 10 KJCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013773957 553489582 /nfs/dbraw/zinc/48/95/82/553489582.db2.gz YLGNHQRVYSDJMV-QRVIBDJDSA-N 0 2 519.941 4.552 50 10 KJCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013774974 553489830 /nfs/dbraw/zinc/48/98/30/553489830.db2.gz SNMNLARYWGQSAN-BKUYFWCQSA-N 0 2 515.909 4.652 50 10 KJCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000013799723 553491239 /nfs/dbraw/zinc/49/12/39/553491239.db2.gz YYGSBDZHQQJGNI-PTNGSMBKSA-N 0 2 509.341 4.940 50 10 KJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000013799922 553491186 /nfs/dbraw/zinc/49/11/86/553491186.db2.gz GXTLEHNDPSWLTK-XKZIYDEJSA-N 0 2 507.388 4.793 50 10 KJCALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000013801007 553491364 /nfs/dbraw/zinc/49/13/64/553491364.db2.gz FBOUQBQXKRHMJD-UYRXBGFRSA-N 0 2 509.312 4.757 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3OCCOc3cccc(C)c3)C2=O)cc1 ZINC000013893015 553494184 /nfs/dbraw/zinc/49/41/84/553494184.db2.gz CVZQJVBFRHEPIW-KQWNVCNZSA-N 0 2 506.942 4.781 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000013893216 553494288 /nfs/dbraw/zinc/49/42/88/553494288.db2.gz BSLXMSLUCVILPR-JWGURIENSA-N 0 2 503.467 4.568 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013893333 553494413 /nfs/dbraw/zinc/49/44/13/553494413.db2.gz MRGBTXCUHIROKZ-ULJHMMPZSA-N 0 2 500.551 4.826 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3OCCOc3ccc(C)cc3)C2=O)cc1 ZINC000013894498 553494309 /nfs/dbraw/zinc/49/43/09/553494309.db2.gz CBYAJYMEXDICCB-XQNSMLJCSA-N 0 2 506.942 4.781 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000013895438 553494526 /nfs/dbraw/zinc/49/45/26/553494526.db2.gz ZIBIIIBAVULKDT-ULJHMMPZSA-N 0 2 500.551 4.826 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000013896119 553494702 /nfs/dbraw/zinc/49/47/02/553494702.db2.gz QLPRGMNXCOGLPT-ULJHMMPZSA-N 0 2 516.550 4.527 50 10 KJCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000013940066 553495974 /nfs/dbraw/zinc/49/59/74/553495974.db2.gz VXRKURLJHHSQDB-JCMHNJIXSA-N 0 2 517.494 4.876 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000013940180 553496178 /nfs/dbraw/zinc/49/61/78/553496178.db2.gz OQGZURWWDOOZGY-QNGOZBTKSA-N 0 2 506.942 4.781 50 10 KJCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000013940642 553496482 /nfs/dbraw/zinc/49/64/82/553496482.db2.gz JEDLUUOUNYZNQD-JCMHNJIXSA-N 0 2 517.494 4.876 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccccc1C ZINC000013940822 553496496 /nfs/dbraw/zinc/49/64/96/553496496.db2.gz CMMMRVQVWIQJMT-QJOMJCCJSA-N 0 2 500.551 4.826 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000013942457 553496645 /nfs/dbraw/zinc/49/66/45/553496645.db2.gz MZOREOAYHKHXLM-QJOMJCCJSA-N 0 2 500.551 4.826 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000013942573 553496895 /nfs/dbraw/zinc/49/68/95/553496895.db2.gz AFQFBXGVEIYGAX-STZFKDTASA-N 0 2 506.942 4.781 50 10 KJCALN CCc1cc(C)cc(OCCOc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2)c1 ZINC000013942766 553496919 /nfs/dbraw/zinc/49/69/19/553496919.db2.gz HSHMDDSZJNHTPB-NLRVBDNBSA-N 0 2 500.551 4.690 50 10 KJCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000013943022 553496904 /nfs/dbraw/zinc/49/69/04/553496904.db2.gz NYAXKKAXFZCHPL-RCCKNPSSSA-N 0 2 517.494 4.876 50 10 KJCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(N2CCOCC2)cc1 ZINC000014011023 553499261 /nfs/dbraw/zinc/49/92/61/553499261.db2.gz YIFSBZXVRFEJPD-JVWAILMASA-N 0 2 511.622 4.862 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000015276203 553530320 /nfs/dbraw/zinc/53/03/20/553530320.db2.gz QBRSUGNGRHYXKU-JFNLIGNMSA-N 0 2 511.789 4.672 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000015836411 553537222 /nfs/dbraw/zinc/53/72/22/553537222.db2.gz WUOONKIYORZYRB-VZUCSPMQSA-N 0 2 500.132 4.527 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4c(F)cccc4Cl)c(OC)c3)C2=O)cc1 ZINC000016216935 553556989 /nfs/dbraw/zinc/55/69/89/553556989.db2.gz UPLGJSSWXXSDMY-PDGQHHTCSA-N 0 2 510.905 4.742 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(C)C ZINC000016575319 553568269 /nfs/dbraw/zinc/56/82/69/553568269.db2.gz YDNCVQAAVDOVAW-PXNMLYILSA-N 0 2 507.768 4.812 50 10 KJCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000016671884 553571413 /nfs/dbraw/zinc/57/14/13/553571413.db2.gz RMVSCFATWNZHJF-JCMHNJIXSA-N 0 2 511.401 4.968 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000017044627 553587424 /nfs/dbraw/zinc/58/74/24/553587424.db2.gz GRRJOEAXYMNEKP-CPNJWEJPSA-N 0 2 500.338 4.753 50 10 KJCALN O=C1NC(=O)N(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)C(=O)C1=Cc1ccc(N2CCOCC2)o1 ZINC000017045642 553587382 /nfs/dbraw/zinc/58/73/82/553587382.db2.gz CWZHAHRYKZSUOS-JLPGSUDCSA-N 0 2 501.583 4.527 50 10 KJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Br)cc3)C2=O)cc1 ZINC000017045976 553587439 /nfs/dbraw/zinc/58/74/39/553587439.db2.gz NIFILQNPTOQUJV-CJLVFECKSA-N 0 2 508.372 4.763 50 10 KJCALN COc1cc(C=C2N=C(Sc3c(C)[nH]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000017836895 553600000 /nfs/dbraw/zinc/60/00/00/553600000.db2.gz CHYQGZWGIHYDAY-MEVAHUFZSA-N 0 2 542.617 4.981 50 10 KJCALN COc1cc(C=C2N=C(Sc3c(C)[nH]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000017836897 553599873 /nfs/dbraw/zinc/59/98/73/553599873.db2.gz CHYQGZWGIHYDAY-ZQMPRBCBSA-N 0 2 542.617 4.981 50 10 KJCALN CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019367814 553614211 /nfs/dbraw/zinc/61/42/11/553614211.db2.gz LESULNFNEWFHBY-UHFFFAOYSA-N 0 2 520.504 4.624 50 10 KJCALN CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019367814 553614210 /nfs/dbraw/zinc/61/42/10/553614210.db2.gz LESULNFNEWFHBY-UHFFFAOYSA-N 0 2 520.504 4.624 50 10 KJCALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Br ZINC000019790391 553616477 /nfs/dbraw/zinc/61/64/77/553616477.db2.gz BVVBYHKGUSTGPD-UHFFFAOYSA-N 0 2 500.267 4.904 50 10 KJCALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)CC1 ZINC000019790392 553616474 /nfs/dbraw/zinc/61/64/74/553616474.db2.gz PTCZQZLXOVPASA-UHFFFAOYSA-N 0 2 513.310 4.820 50 10 KJCALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)CC1 ZINC000019790392 553616472 /nfs/dbraw/zinc/61/64/72/553616472.db2.gz PTCZQZLXOVPASA-UHFFFAOYSA-N 0 2 513.310 4.820 50 10 KJCALN COc1cc([N+](=O)[O-])ccc1-n1cccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000020210223 553610355 /nfs/dbraw/zinc/61/03/55/553610355.db2.gz UEHAQLUIBATOER-BOPFTXTBSA-N 0 2 511.288 4.663 50 10 KJCALN CCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CC)CC4)c3oc2C(F)(F)F)cc1 ZINC000020393774 553645248 /nfs/dbraw/zinc/64/52/48/553645248.db2.gz DKRQGUYPSANRGE-UHFFFAOYSA-N 0 2 520.504 4.624 50 10 KJCALN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)[nH]c(=S)n(Cc3ccc(Cl)cc3)c4=O)CC2)cc1 ZINC000020645632 553684984 /nfs/dbraw/zinc/68/49/84/553684984.db2.gz JQASZEVPTVAPLC-UHFFFAOYSA-N 0 2 521.042 4.732 50 10 KJCALN COc1ccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 ZINC000021548919 553712598 /nfs/dbraw/zinc/71/25/98/553712598.db2.gz IBRUJXQHPSRMHR-UHFFFAOYSA-N 0 2 531.682 4.999 50 10 KJCALN COC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Br)cc4)C3=O)o2)ccc1Cl ZINC000027501221 553826423 /nfs/dbraw/zinc/82/64/23/553826423.db2.gz GWOGKICARAWQSG-BOPFTXTBSA-N 0 2 501.720 4.611 50 10 KJCALN CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000027520676 553827080 /nfs/dbraw/zinc/82/70/80/553827080.db2.gz UWBUNOWPUKPFGZ-DHDCSXOGSA-N 0 2 506.296 4.514 50 10 KJCALN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)c2C)c1 ZINC000033353938 553927511 /nfs/dbraw/zinc/92/75/11/553927511.db2.gz DGEQXIXEBGUHBB-XKZIYDEJSA-N 0 2 536.382 4.904 50 10 KJCALN Cc1ccc(N2C(=O)C(=Cc3cc(I)cc(I)c3O)C(=O)NC2=S)cc1C ZINC000033355347 553934202 /nfs/dbraw/zinc/93/42/02/553934202.db2.gz WQKQUTHERQMRDS-VGOFMYFVSA-N 0 2 604.207 4.890 50 10 KJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(I)c3)C2=O)c1 ZINC000038216495 554274404 /nfs/dbraw/zinc/27/44/04/554274404.db2.gz IZLOCMCQWZHOBK-AWNIVKPZSA-N 0 2 541.139 4.883 50 10 KJCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2=O)cc1 ZINC000041585066 554296323 /nfs/dbraw/zinc/29/63/23/554296323.db2.gz YXGQDKIHNCTODT-UHFFFAOYSA-N 0 2 514.578 4.529 50 10 KJCALN CCn1c2cc(NS(=O)(=O)c3cccc4nsnc43)c(Sc3ccccc3)cc2n(CC)c1=O ZINC000045941057 554316286 /nfs/dbraw/zinc/31/62/86/554316286.db2.gz SUVKYVGMKJGSLH-UHFFFAOYSA-N 0 2 511.654 4.800 50 10 KJCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(I)c3)C2=O)cc1 ZINC000053226051 554330014 /nfs/dbraw/zinc/33/00/14/554330014.db2.gz GFWMLTLNSUMCRK-NTUHNPAUSA-N 0 2 557.138 4.665 50 10 KJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000059778392 554429351 /nfs/dbraw/zinc/42/93/51/554429351.db2.gz JKGUCHODCVSCRZ-OVCLIPMQSA-N 0 2 537.750 4.560 50 10 KJCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OC(C)C ZINC000071759936 553636347 /nfs/dbraw/zinc/63/63/47/553636347.db2.gz WWECCFPCPLUDRN-DHDCSXOGSA-N 0 2 506.296 4.594 50 10 KJCALN COC(=O)C[C@@H](c1cccc2ccccc21)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114213 553725080 /nfs/dbraw/zinc/72/50/80/553725080.db2.gz PMPOMNVFLDXZIF-SFHVURJKSA-N 0 2 514.486 4.836 50 10 biogenic KJCALN COC(=O)C[C@H](c1cccc2ccccc21)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114214 553725043 /nfs/dbraw/zinc/72/50/43/553725043.db2.gz PMPOMNVFLDXZIF-GOSISDBHSA-N 0 2 514.486 4.836 50 10 biogenic KJCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096115630 553726109 /nfs/dbraw/zinc/72/61/09/553726109.db2.gz MMYJHSPZFBTPBY-INIZCTEOSA-N 0 2 504.491 4.814 50 10 biogenic KJCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096115631 553726150 /nfs/dbraw/zinc/72/61/50/553726150.db2.gz MMYJHSPZFBTPBY-MRXNPFEDSA-N 0 2 504.491 4.814 50 10 biogenic KJCALN COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116228 553726937 /nfs/dbraw/zinc/72/69/37/553726937.db2.gz IFYRJQZTJFYPFS-QGZVFWFLSA-N 0 2 506.507 4.806 50 10 biogenic KJCALN COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116229 553726758 /nfs/dbraw/zinc/72/67/58/553726758.db2.gz IFYRJQZTJFYPFS-KRWDZBQOSA-N 0 2 506.507 4.806 50 10 biogenic KJCALN CC(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221089 553730220 /nfs/dbraw/zinc/73/02/20/553730220.db2.gz DUSHXYURWVNOCN-INIZCTEOSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN CC(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221089 553730219 /nfs/dbraw/zinc/73/02/19/553730219.db2.gz DUSHXYURWVNOCN-INIZCTEOSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN CC(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221090 553730148 /nfs/dbraw/zinc/73/01/48/553730148.db2.gz DUSHXYURWVNOCN-MRXNPFEDSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN CC(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221090 553730147 /nfs/dbraw/zinc/73/01/47/553730147.db2.gz DUSHXYURWVNOCN-MRXNPFEDSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C ZINC000096221192 553730283 /nfs/dbraw/zinc/73/02/83/553730283.db2.gz CEFWJLBLFSMBFJ-HNNXBMFYSA-N 0 2 520.490 4.519 50 10 biogenic KJCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096221192 553730279 /nfs/dbraw/zinc/73/02/79/553730279.db2.gz CEFWJLBLFSMBFJ-HNNXBMFYSA-N 0 2 520.490 4.519 50 10 biogenic KJCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C ZINC000096221193 553730160 /nfs/dbraw/zinc/73/01/60/553730160.db2.gz CEFWJLBLFSMBFJ-OAHLLOKOSA-N 0 2 520.490 4.519 50 10 biogenic KJCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096221193 553730159 /nfs/dbraw/zinc/73/01/59/553730159.db2.gz CEFWJLBLFSMBFJ-OAHLLOKOSA-N 0 2 520.490 4.519 50 10 biogenic KJCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c2ccccc12 ZINC000096222646 553731303 /nfs/dbraw/zinc/73/13/03/553731303.db2.gz LBAYMXAISOEZSX-KRWDZBQOSA-N 0 2 512.470 4.885 50 10 biogenic KJCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c2ccccc12 ZINC000096222646 553731302 /nfs/dbraw/zinc/73/13/02/553731302.db2.gz LBAYMXAISOEZSX-KRWDZBQOSA-N 0 2 512.470 4.885 50 10 biogenic KJCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c2ccccc12 ZINC000096222647 553731321 /nfs/dbraw/zinc/73/13/21/553731321.db2.gz LBAYMXAISOEZSX-QGZVFWFLSA-N 0 2 512.470 4.885 50 10 biogenic KJCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c2ccccc12 ZINC000096222647 553731320 /nfs/dbraw/zinc/73/13/20/553731320.db2.gz LBAYMXAISOEZSX-QGZVFWFLSA-N 0 2 512.470 4.885 50 10 biogenic KJCALN CC(C)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222750 553731299 /nfs/dbraw/zinc/73/12/99/553731299.db2.gz GJEOLGIMMHGIHM-KRWDZBQOSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN CC(C)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096222750 553731298 /nfs/dbraw/zinc/73/12/98/553731298.db2.gz GJEOLGIMMHGIHM-KRWDZBQOSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN CC(C)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222752 553731275 /nfs/dbraw/zinc/73/12/75/553731275.db2.gz GJEOLGIMMHGIHM-QGZVFWFLSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN CC(C)COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096222752 553731274 /nfs/dbraw/zinc/73/12/74/553731274.db2.gz GJEOLGIMMHGIHM-QGZVFWFLSA-N 0 2 504.491 4.758 50 10 biogenic KJCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(I)c3)C2=O)cc1 ZINC000097957708 553847651 /nfs/dbraw/zinc/84/76/51/553847651.db2.gz WUOCKIPBLXCWCW-NTUHNPAUSA-N 0 2 604.138 4.507 50 10 KJCALN CCOC(=O)COc1c(Br)cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000097960558 553872323 /nfs/dbraw/zinc/87/23/23/553872323.db2.gz VRLWVRGKYFFQBY-RQZCQDPDSA-N 0 2 531.359 4.523 50 10 KJCALN CCOC(=O)COc1cc(Br)c(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000097960559 553872731 /nfs/dbraw/zinc/87/27/31/553872731.db2.gz GNFJXSXYPAHRGO-RQZCQDPDSA-N 0 2 531.359 4.523 50 10 KJCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cc(I)c(O)c(I)c1 ZINC000097960590 553872603 /nfs/dbraw/zinc/87/26/03/553872603.db2.gz XFDLODIXHDSPMN-WZUFQYTHSA-N 0 2 638.981 4.871 50 10 KJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1O ZINC000097960591 553873035 /nfs/dbraw/zinc/87/30/35/553873035.db2.gz XBGZREUHCIRJOJ-MLPAPPSSSA-N 0 2 526.714 4.864 50 10 KJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(I)c3)C2=O)cc1 ZINC000097960595 553873062 /nfs/dbraw/zinc/87/30/62/553873062.db2.gz WSTPZUJMIGJLDS-QPEQYQDCSA-N 0 2 588.139 4.671 50 10 KJCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(I)c(O)c(I)c1 ZINC000097960611 553873015 /nfs/dbraw/zinc/87/30/15/553873015.db2.gz HEDYSQFXIPUIKB-WCIBSUBMSA-N 0 2 638.981 4.871 50 10 KJCALN CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000097960619 553873010 /nfs/dbraw/zinc/87/30/10/553873010.db2.gz PKZYUCQQTDXKGK-RIYZIHGNSA-N 0 2 526.714 4.859 50 10 KJCALN Cc1ccccc1N1C(=O)C(=Cc2cc(I)cc(I)c2O)C(=O)NC1=S ZINC000097960911 553874016 /nfs/dbraw/zinc/87/40/16/553874016.db2.gz JGISMIYEJHSJJH-KPKJPENVSA-N 0 2 590.180 4.581 50 10 KJCALN CCOc1cccc(N2C(=O)C(=Cc3cc(I)cc(I)c3O)C(=O)NC2=S)c1 ZINC000097960931 553874365 /nfs/dbraw/zinc/87/43/65/553874365.db2.gz CNTMCESDMASYHY-AUWJEWJLSA-N 0 2 620.206 4.672 50 10 KJCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097967192 553914834 /nfs/dbraw/zinc/91/48/34/553914834.db2.gz ONVNCACJWULYTB-UCQKPKSFSA-N 0 2 611.392 4.708 50 10 KJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000097967240 553915794 /nfs/dbraw/zinc/91/57/94/553915794.db2.gz TUYYIUFWRZBKQP-BKUYFWCQSA-N 0 2 525.346 4.878 50 10 KJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000097970066 553949050 /nfs/dbraw/zinc/94/90/50/553949050.db2.gz MLCSWCKEKJTMRN-NDENLUEZSA-N 0 2 529.309 4.709 50 10 KJCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccccc2OCc2ccccn2)CC(=O)O1 ZINC000097971836 553963098 /nfs/dbraw/zinc/96/30/98/553963098.db2.gz JCDWPTAHMPUDGD-IBGZPJMESA-N 0 2 523.497 4.992 50 10 biogenic KJCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccccc2OCc2ccccn2)CC(=O)O1 ZINC000097971837 553963085 /nfs/dbraw/zinc/96/30/85/553963085.db2.gz JCDWPTAHMPUDGD-LJQANCHMSA-N 0 2 523.497 4.992 50 10 biogenic KJCALN COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000097971927 553964293 /nfs/dbraw/zinc/96/42/93/553964293.db2.gz YRKQVTCDNXWTQI-IBGZPJMESA-N 0 2 569.566 4.997 50 10 biogenic KJCALN COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000097971928 553964202 /nfs/dbraw/zinc/96/42/02/553964202.db2.gz YRKQVTCDNXWTQI-LJQANCHMSA-N 0 2 569.566 4.997 50 10 biogenic KJCALN COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971939 553964196 /nfs/dbraw/zinc/96/41/96/553964196.db2.gz OECTXSIYELPMRZ-GOSISDBHSA-N 0 2 544.512 4.845 50 10 biogenic KJCALN COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971940 553964264 /nfs/dbraw/zinc/96/42/64/553964264.db2.gz OECTXSIYELPMRZ-SFHVURJKSA-N 0 2 544.512 4.845 50 10 biogenic KJCALN COC(=O)C[C@@H](c1ccc(OCc2ccccn2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971943 553964230 /nfs/dbraw/zinc/96/42/30/553964230.db2.gz FXDPZDFSZPIVGS-FQEVSTJZSA-N 0 2 571.538 4.657 50 10 biogenic KJCALN COC(=O)C[C@H](c1ccc(OCc2ccccn2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971944 553964239 /nfs/dbraw/zinc/96/42/39/553964239.db2.gz FXDPZDFSZPIVGS-HXUWFJFHSA-N 0 2 571.538 4.657 50 10 biogenic KJCALN COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971949 553964247 /nfs/dbraw/zinc/96/42/47/553964247.db2.gz RGGIAKOEQOFXEN-INIZCTEOSA-N 0 2 530.485 4.943 50 10 biogenic KJCALN COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971950 553964211 /nfs/dbraw/zinc/96/42/11/553964211.db2.gz RGGIAKOEQOFXEN-MRXNPFEDSA-N 0 2 530.485 4.943 50 10 biogenic KJCALN COC(=O)C[C@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971998 553964898 /nfs/dbraw/zinc/96/48/98/553964898.db2.gz YADWSMWYRUNQMR-QGZVFWFLSA-N 0 2 566.559 4.726 50 10 biogenic KJCALN COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971999 553965159 /nfs/dbraw/zinc/96/51/59/553965159.db2.gz YADWSMWYRUNQMR-KRWDZBQOSA-N 0 2 566.559 4.726 50 10 biogenic KJCALN CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)o2)n1 ZINC000098015029 554095136 /nfs/dbraw/zinc/09/51/36/554095136.db2.gz XHDLRFHFQIDBKR-UHFFFAOYSA-N 0 2 558.708 4.627 50 10 KJCALN CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)o2)n1 ZINC000098015030 554095124 /nfs/dbraw/zinc/09/51/24/554095124.db2.gz GDGKZWCALFTOLN-UHFFFAOYSA-N 0 2 533.654 4.783 50 10 KJCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4cccc5ccccc54)N=C3C)cc2)s1 ZINC000098087319 554176826 /nfs/dbraw/zinc/17/68/26/554176826.db2.gz UGVTUOHVWXALPO-RCCKNPSSSA-N 0 2 518.624 4.773 50 10 KJCALN O=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000100166373 554236828 /nfs/dbraw/zinc/23/68/28/554236828.db2.gz LAJGHIFJDGJPAX-UYRXBGFRSA-N 0 2 560.535 4.684 50 10 KJCALN CCCCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000100177834 554240925 /nfs/dbraw/zinc/24/09/25/554240925.db2.gz ZYWPGNAVNKJBGE-LDADJPATSA-N 0 2 564.376 4.544 50 10 KJCALN CCCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100182722 554242253 /nfs/dbraw/zinc/24/22/53/554242253.db2.gz CLEBQXSKLOKEJP-MHWRWJLKSA-N 0 2 538.192 4.675 50 10 KJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C2=O)c1 ZINC000100192369 554245174 /nfs/dbraw/zinc/24/51/74/554245174.db2.gz WJAUHKQUYKYXRP-UDWIEESQSA-N 0 2 502.439 4.579 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000100192603 554245152 /nfs/dbraw/zinc/24/51/52/554245152.db2.gz QRROLNUACAEUFQ-FYJGNVAPSA-N 0 2 521.913 4.892 50 10 KJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000100192674 554245124 /nfs/dbraw/zinc/24/51/24/554245124.db2.gz HFQSPHDPKHUUAC-YBEGLDIGSA-N 0 2 516.691 4.937 50 10 KJCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccccc1 ZINC000100192908 554245546 /nfs/dbraw/zinc/24/55/46/554245546.db2.gz LAOVDEPQKZHZRC-UDWIEESQSA-N 0 2 568.367 4.854 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000100194331 554245891 /nfs/dbraw/zinc/24/58/91/554245891.db2.gz PTOCBKRDBAUXEN-ODLFYWEKSA-N 0 2 552.337 4.611 50 10 KJCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000100194356 554245836 /nfs/dbraw/zinc/24/58/36/554245836.db2.gz YOXKDLULWONOOF-YBEGLDIGSA-N 0 2 516.691 4.937 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000100194567 554245744 /nfs/dbraw/zinc/24/57/44/554245744.db2.gz PGGKFEAYJLUJPF-GRSHGNNSSA-N 0 2 552.337 4.611 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(I)cc4)c(OC)c3)C2=O)cc1 ZINC000100204361 554247675 /nfs/dbraw/zinc/24/76/75/554247675.db2.gz QGINECTTYSMHHG-FYJGNVAPSA-N 0 2 584.366 4.554 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100206157 554248056 /nfs/dbraw/zinc/24/80/56/554248056.db2.gz FHQPWPYBSJFTRL-LICLKQGHSA-N 0 2 538.856 4.624 50 10 KJCALN CCOC(=O)c1c2c(sc1NC(=O)c1ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc1)CCCC2 ZINC000100208842 554248703 /nfs/dbraw/zinc/24/87/03/554248703.db2.gz RSMZJCXXUUGUTB-LTGZKZEYSA-N 0 2 558.616 4.635 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000100225568 554252927 /nfs/dbraw/zinc/25/29/27/554252927.db2.gz VYVJHFZESANVKE-FYJGNVAPSA-N 0 2 578.419 4.840 50 10 KJCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000100229050 554254733 /nfs/dbraw/zinc/25/47/33/554254733.db2.gz AYPUIWYIIJLUDR-UQQQWYQISA-N 0 2 530.577 4.835 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000100229347 554254665 /nfs/dbraw/zinc/25/46/65/554254665.db2.gz JGZLKACJDKQVEL-XHPQRKPJSA-N 0 2 544.604 4.843 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000100229351 554254689 /nfs/dbraw/zinc/25/46/89/554254689.db2.gz LOZWTNBSRDKXIM-XHPQRKPJSA-N 0 2 544.604 4.843 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000100229356 554255036 /nfs/dbraw/zinc/25/50/36/554255036.db2.gz MOWCESNQGBHNFR-XHPQRKPJSA-N 0 2 560.603 4.543 50 10 KJCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000100251970 554262974 /nfs/dbraw/zinc/26/29/74/554262974.db2.gz XVSNEZTZKDYLQM-RQZCQDPDSA-N 0 2 541.394 4.801 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100270496 554269212 /nfs/dbraw/zinc/26/92/12/554269212.db2.gz GIZBVDYTCCMENU-STZFKDTASA-N 0 2 551.393 4.890 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCCOc4ccc(C)cc4)c(OC)c3)C2=O)cc1 ZINC000100270749 554269423 /nfs/dbraw/zinc/26/94/23/554269423.db2.gz GGOPJZDMFDWAIM-HMAPJEAMSA-N 0 2 536.968 4.790 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCCOc4cccc(C)c4)c(OC)c3)C2=O)cc1 ZINC000100270756 554269441 /nfs/dbraw/zinc/26/94/41/554269441.db2.gz HYCOJDZIPBSSDL-HMAPJEAMSA-N 0 2 536.968 4.790 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCCOc4ccccc4C)c(OC)c3)C2=O)cc1 ZINC000100270760 554269378 /nfs/dbraw/zinc/26/93/78/554269378.db2.gz MIAYZRZUYUGTGO-STZFKDTASA-N 0 2 536.968 4.790 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)NCCc1ccccc1 ZINC000100320401 554304854 /nfs/dbraw/zinc/30/48/54/554304854.db2.gz XDUYHJKWGWZEKF-MTJSOVHGSA-N 0 2 612.864 4.515 50 10 KJCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)NCCc1ccccc1 ZINC000100320404 554304794 /nfs/dbraw/zinc/30/47/94/554304794.db2.gz XDUYHJKWGWZEKF-CIAFOILYSA-N 0 2 612.864 4.515 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100320759 554305123 /nfs/dbraw/zinc/30/51/23/554305123.db2.gz KQULJOXLCKWTMF-ODLFYWEKSA-N 0 2 552.337 4.611 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCCOc3ccc(C)cc3)C2=O)cc1 ZINC000100344987 554329932 /nfs/dbraw/zinc/32/99/32/554329932.db2.gz GGBSTLKBWZLSTJ-XQNSMLJCSA-N 0 2 551.393 4.890 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(OC)c3)C2=O)cc1 ZINC000100345228 554329886 /nfs/dbraw/zinc/32/98/86/554329886.db2.gz OWIWRSQZDIWEHT-FYJGNVAPSA-N 0 2 537.366 4.712 50 10 KJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(OC)c3)C2=O)cc1 ZINC000100345230 554329837 /nfs/dbraw/zinc/32/98/37/554329837.db2.gz OWIWRSQZDIWEHT-BKUYFWCQSA-N 0 2 537.366 4.712 50 10 KJCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)N=C3C)cc2)nc(OC)n1 ZINC000100374195 554358801 /nfs/dbraw/zinc/35/88/01/554358801.db2.gz SWPXRRXYZBCPJH-LFIBNONCSA-N 0 2 597.868 4.973 50 10 KJCALN COc1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2C=Nc2cc(OC)c(Cl)cc2OC)cc1 ZINC000100430182 554390914 /nfs/dbraw/zinc/39/09/14/554390914.db2.gz BVTXPKRQTQVTEL-SAPNQHFASA-N 0 2 503.946 4.989 50 10 KJCALN COc1ccc(C2=NN(c3nc4ccccc4[nH]3)C(=O)C2=CNc2cc(OC)c(Cl)cc2OC)cc1 ZINC000100430182 554390911 /nfs/dbraw/zinc/39/09/11/554390911.db2.gz BVTXPKRQTQVTEL-SAPNQHFASA-N 0 2 503.946 4.989 50 10 KJCALN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000100454606 554395629 /nfs/dbraw/zinc/39/56/29/554395629.db2.gz WRJCUIVJVIKXQY-WCIBSUBMSA-N 0 2 561.049 4.511 50 10 KJCALN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000100454615 554395710 /nfs/dbraw/zinc/39/57/10/554395710.db2.gz SQTIDZGKKIPQOI-WZUFQYTHSA-N 0 2 561.049 4.511 50 10 KJCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000100504887 554407547 /nfs/dbraw/zinc/40/75/47/554407547.db2.gz AIUUGXCEBWNBDU-YBEGLDIGSA-N 0 2 533.132 4.841 50 10 KJCALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(Br)cc3)N=C2C)c(C(=O)OCC)c1C ZINC000100507530 554408137 /nfs/dbraw/zinc/40/81/37/554408137.db2.gz QHEVPYFPSHLKEX-LFIBNONCSA-N 0 2 520.405 4.891 50 10 KJCALN COc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000100822686 554481193 /nfs/dbraw/zinc/48/11/93/554481193.db2.gz UDAKBIGLIUGSIY-FQEVSTJZSA-N 0 2 525.501 4.521 50 10 KJCALN COc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000100822688 554481054 /nfs/dbraw/zinc/48/10/54/554481054.db2.gz UDAKBIGLIUGSIY-HXUWFJFHSA-N 0 2 525.501 4.521 50 10 KJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Br)cc3)C2=O)cc1Cl ZINC000100956926 554539885 /nfs/dbraw/zinc/53/98/85/554539885.db2.gz HDGMTWYOWCTZRU-MOSHPQCFSA-N 0 2 528.790 4.958 50 10 KJCALN CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(Br)cc3C)c2=O)cc1 ZINC000101128394 554646724 /nfs/dbraw/zinc/64/67/24/554646724.db2.gz BOXLCDCQJQRJLY-XSFVSMFZSA-N 0 2 505.438 4.507 50 10 KJCALN CC(=O)Nc1ccc(OCCn2c(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000101424493 554768005 /nfs/dbraw/zinc/76/80/05/554768005.db2.gz ILOSYSCUXAUGAB-ONUIUJJFSA-N 0 2 540.551 4.793 50 10 KJCALN Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc(Br)cc2)C1=O ZINC000101509974 554792322 /nfs/dbraw/zinc/79/23/22/554792322.db2.gz QYNXQFBOJVPPCZ-LDADJPATSA-N 0 2 529.188 4.977 50 10 KJCALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)c(=O)c2cc1OCC ZINC000102756646 555049443 /nfs/dbraw/zinc/04/94/43/555049443.db2.gz KIWJESQCBLVVCA-UHFFFAOYSA-N 0 2 574.703 4.876 50 10 KJCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C1(c2c(C)[nH]n(-c3ccc(C)cc3)c2=O)C(=O)c2ccccc2C1=O ZINC000102835835 555079958 /nfs/dbraw/zinc/07/99/58/555079958.db2.gz RZEYGJCDBOYXQR-UHFFFAOYSA-N 0 2 518.573 4.656 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]21 ZINC000103001690 555201424 /nfs/dbraw/zinc/20/14/24/555201424.db2.gz PQHOEFVMQZJKPK-JFNLIGNMSA-N 0 2 603.240 4.623 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000103001696 555201415 /nfs/dbraw/zinc/20/14/15/555201415.db2.gz QBRSUGNGRHYXKU-MIVHDCIWSA-N 0 2 511.789 4.672 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000103001699 555201448 /nfs/dbraw/zinc/20/14/48/555201448.db2.gz QBRSUGNGRHYXKU-OVCNXMPXSA-N 0 2 511.789 4.672 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000103001702 555201732 /nfs/dbraw/zinc/20/17/32/555201732.db2.gz QBRSUGNGRHYXKU-NWFVXXGESA-N 0 2 511.789 4.672 50 10 KJCALN CCOC(=O)c1c2c(sc1NC(=O)c1ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc1)CCCC2 ZINC000103072134 555252069 /nfs/dbraw/zinc/25/20/69/555252069.db2.gz QZSUZIVUSZACJM-CJLVFECKSA-N 0 2 572.643 4.943 50 10 KJCALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103077581 555256079 /nfs/dbraw/zinc/25/60/79/555256079.db2.gz HUWPHHCBZAZUCZ-INIZCTEOSA-N 0 2 560.609 4.508 50 10 KJCALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103077586 555256393 /nfs/dbraw/zinc/25/63/93/555256393.db2.gz HUWPHHCBZAZUCZ-MRXNPFEDSA-N 0 2 560.609 4.508 50 10 KJCALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000103250456 555344187 /nfs/dbraw/zinc/34/41/87/555344187.db2.gz AYXXBVBPZIVJQO-XMHGGMMESA-N 0 2 526.958 4.569 50 10 KJCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1O ZINC000103699022 555463966 /nfs/dbraw/zinc/46/39/66/555463966.db2.gz ATQPVNMQEHXKSS-SDQBBNPISA-N 0 2 530.600 4.739 50 10 KJCALN COc1cc(C=C2N=C(Sc3c(C)[nH]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000103702388 555464054 /nfs/dbraw/zinc/46/40/54/555464054.db2.gz CHYQGZWGIHYDAY-MTIYOZEWSA-N 0 2 542.617 4.981 50 10 KJCALN COc1cc(C=C2N=C(Sc3c(C)[nH]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000103702391 555464164 /nfs/dbraw/zinc/46/41/64/555464164.db2.gz CHYQGZWGIHYDAY-ABSINIAXSA-N 0 2 542.617 4.981 50 10 KJCALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(Br)cc3)N=C2C)c(C(=O)OCC)c1C ZINC000103864678 571367959 /nfs/dbraw/zinc/36/79/59/571367959.db2.gz QHEVPYFPSHLKEX-WJDWOHSUSA-N 0 2 520.405 4.891 50 10 KJCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Br)c1OC ZINC000105618519 571407927 /nfs/dbraw/zinc/40/79/27/571407927.db2.gz WNEHFQAPHJSZAT-VZUCSPMQSA-N 0 2 533.684 4.805 50 10 KJCALN COc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000105911424 571409344 /nfs/dbraw/zinc/40/93/44/571409344.db2.gz KHLWYDFMWSWLQH-VCHYOVAHSA-N 0 2 567.938 4.519 50 10 KJCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Br)c1OC ZINC000106904657 571418717 /nfs/dbraw/zinc/41/87/17/571418717.db2.gz WNEHFQAPHJSZAT-WZUFQYTHSA-N 0 2 533.684 4.805 50 10 KJCALN O=C1C[C@@H](c2cccc(OCc3ccccn3)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447732 571423917 /nfs/dbraw/zinc/42/39/17/571423917.db2.gz KIMVYGISYFENML-IBGZPJMESA-N 0 2 539.496 4.697 50 10 biogenic KJCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc(OCc3ccccn3)c1)CC(=O)O2 ZINC000108447732 571423916 /nfs/dbraw/zinc/42/39/16/571423916.db2.gz KIMVYGISYFENML-IBGZPJMESA-N 0 2 539.496 4.697 50 10 biogenic KJCALN O=C1C[C@H](c2cccc(OCc3ccccn3)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447736 571423896 /nfs/dbraw/zinc/42/38/96/571423896.db2.gz KIMVYGISYFENML-LJQANCHMSA-N 0 2 539.496 4.697 50 10 biogenic KJCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc(OCc3ccccn3)c1)CC(=O)O2 ZINC000108447736 571423895 /nfs/dbraw/zinc/42/38/95/571423895.db2.gz KIMVYGISYFENML-LJQANCHMSA-N 0 2 539.496 4.697 50 10 biogenic KJCALN CCCCOc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447879 571423889 /nfs/dbraw/zinc/42/38/89/571423889.db2.gz UKGCTCIUXOAIPR-INIZCTEOSA-N 0 2 534.517 4.911 50 10 biogenic KJCALN CCCCOc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108447879 571423888 /nfs/dbraw/zinc/42/38/88/571423888.db2.gz UKGCTCIUXOAIPR-INIZCTEOSA-N 0 2 534.517 4.911 50 10 biogenic KJCALN CCCCOc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447883 571423902 /nfs/dbraw/zinc/42/39/02/571423902.db2.gz UKGCTCIUXOAIPR-MRXNPFEDSA-N 0 2 534.517 4.911 50 10 biogenic KJCALN CCCCOc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108447883 571423901 /nfs/dbraw/zinc/42/39/01/571423901.db2.gz UKGCTCIUXOAIPR-MRXNPFEDSA-N 0 2 534.517 4.911 50 10 biogenic KJCALN CC(C)Cn1c2ccccc2cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1=O ZINC000108448480 571424241 /nfs/dbraw/zinc/42/42/41/571424241.db2.gz AKRKOIWBWHEZPX-KRWDZBQOSA-N 0 2 555.539 4.694 50 10 biogenic KJCALN CC(C)Cn1c2ccccc2cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1=O ZINC000108448480 571424240 /nfs/dbraw/zinc/42/42/40/571424240.db2.gz AKRKOIWBWHEZPX-KRWDZBQOSA-N 0 2 555.539 4.694 50 10 biogenic KJCALN CC(C)Cn1c2ccccc2cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1=O ZINC000108448483 571424281 /nfs/dbraw/zinc/42/42/81/571424281.db2.gz AKRKOIWBWHEZPX-QGZVFWFLSA-N 0 2 555.539 4.694 50 10 biogenic KJCALN CC(C)Cn1c2ccccc2cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1=O ZINC000108448483 571424280 /nfs/dbraw/zinc/42/42/80/571424280.db2.gz AKRKOIWBWHEZPX-QGZVFWFLSA-N 0 2 555.539 4.694 50 10 biogenic KJCALN O=C1C[C@@H](c2cccc(OCc3cccnc3)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449054 571424496 /nfs/dbraw/zinc/42/44/96/571424496.db2.gz QWVCKKJTCIBROA-IBGZPJMESA-N 0 2 539.496 4.697 50 10 biogenic KJCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc(OCc3cccnc3)c1)CC(=O)O2 ZINC000108449054 571424495 /nfs/dbraw/zinc/42/44/95/571424495.db2.gz QWVCKKJTCIBROA-IBGZPJMESA-N 0 2 539.496 4.697 50 10 biogenic KJCALN O=C1C[C@H](c2cccc(OCc3cccnc3)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449056 571424518 /nfs/dbraw/zinc/42/45/18/571424518.db2.gz QWVCKKJTCIBROA-LJQANCHMSA-N 0 2 539.496 4.697 50 10 biogenic KJCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc(OCc3cccnc3)c1)CC(=O)O2 ZINC000108449056 571424517 /nfs/dbraw/zinc/42/45/17/571424517.db2.gz QWVCKKJTCIBROA-LJQANCHMSA-N 0 2 539.496 4.697 50 10 biogenic KJCALN COC(=O)C[C@@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449331 193923835 /nfs/dbraw/zinc/92/38/35/193923835.db2.gz MYLJOVZGJJXULP-IBGZPJMESA-N 0 2 617.607 4.663 50 10 biogenic KJCALN COC(=O)C[C@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449334 571424636 /nfs/dbraw/zinc/42/46/36/571424636.db2.gz MYLJOVZGJJXULP-LJQANCHMSA-N 0 2 617.607 4.663 50 10 biogenic KJCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCC(C)C ZINC000108449532 571424885 /nfs/dbraw/zinc/42/48/85/571424885.db2.gz OWILNUHFERVHRD-INIZCTEOSA-N 0 2 534.517 4.767 50 10 biogenic KJCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000108449532 571424884 /nfs/dbraw/zinc/42/48/84/571424884.db2.gz OWILNUHFERVHRD-INIZCTEOSA-N 0 2 534.517 4.767 50 10 biogenic KJCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCC(C)C ZINC000108449535 571424908 /nfs/dbraw/zinc/42/49/08/571424908.db2.gz OWILNUHFERVHRD-MRXNPFEDSA-N 0 2 534.517 4.767 50 10 biogenic KJCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000108449535 571424907 /nfs/dbraw/zinc/42/49/07/571424907.db2.gz OWILNUHFERVHRD-MRXNPFEDSA-N 0 2 534.517 4.767 50 10 biogenic KJCALN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108449653 571424861 /nfs/dbraw/zinc/42/48/61/571424861.db2.gz JUXMWPLIALIRTK-IBGZPJMESA-N 0 2 539.540 4.533 50 10 biogenic KJCALN COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108449656 571424892 /nfs/dbraw/zinc/42/48/92/571424892.db2.gz JUXMWPLIALIRTK-LJQANCHMSA-N 0 2 539.540 4.533 50 10 biogenic KJCALN O=C1C[C@@H](c2ccccc2OC(F)(F)F)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449659 571424865 /nfs/dbraw/zinc/42/48/65/571424865.db2.gz CSKVZCXWRZXSEF-LBPRGKRZSA-N 0 2 516.380 4.622 50 10 biogenic KJCALN O=C1C[C@H](c2ccccc2OC(F)(F)F)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449662 571424897 /nfs/dbraw/zinc/42/48/97/571424897.db2.gz CSKVZCXWRZXSEF-GFCCVEGCSA-N 0 2 516.380 4.622 50 10 biogenic KJCALN COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000108450578 571425249 /nfs/dbraw/zinc/42/52/49/571425249.db2.gz OXXDXLLAEJABHW-SFHVURJKSA-N 0 2 585.565 4.703 50 10 biogenic KJCALN COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C ZINC000108450578 571425248 /nfs/dbraw/zinc/42/52/48/571425248.db2.gz OXXDXLLAEJABHW-SFHVURJKSA-N 0 2 585.565 4.703 50 10 biogenic KJCALN COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000108450582 571425329 /nfs/dbraw/zinc/42/53/29/571425329.db2.gz OXXDXLLAEJABHW-GOSISDBHSA-N 0 2 585.565 4.703 50 10 biogenic KJCALN COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C ZINC000108450582 571425328 /nfs/dbraw/zinc/42/53/28/571425328.db2.gz OXXDXLLAEJABHW-GOSISDBHSA-N 0 2 585.565 4.703 50 10 biogenic KJCALN COC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451186 571425702 /nfs/dbraw/zinc/42/57/02/571425702.db2.gz ZATXTVOLFQLFGI-CQSZACIVSA-N 0 2 548.422 4.582 50 10 biogenic KJCALN COC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451190 193927039 /nfs/dbraw/zinc/92/70/39/193927039.db2.gz ZATXTVOLFQLFGI-AWEZNQCLSA-N 0 2 548.422 4.582 50 10 biogenic KJCALN COC(=O)C[C@@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451395 571425642 /nfs/dbraw/zinc/42/56/42/571425642.db2.gz AKFIYHMFNQEARU-SFHVURJKSA-N 0 2 587.581 4.654 50 10 biogenic KJCALN COC(=O)C[C@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451397 571425674 /nfs/dbraw/zinc/42/56/74/571425674.db2.gz AKFIYHMFNQEARU-GOSISDBHSA-N 0 2 587.581 4.654 50 10 biogenic KJCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000150398394 571477266 /nfs/dbraw/zinc/47/72/66/571477266.db2.gz SADDWPGHUIPXPZ-MFOYZWKCSA-N 0 2 644.334 4.883 50 10 KJCALN COc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000150570975 571521285 /nfs/dbraw/zinc/52/12/85/571521285.db2.gz UZXJFOBXGBLWFP-WZUFQYTHSA-N 0 2 614.992 4.673 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]21 ZINC000169697165 571558918 /nfs/dbraw/zinc/55/89/18/571558918.db2.gz PQHOEFVMQZJKPK-NWFVXXGESA-N 0 2 603.240 4.623 50 10 KJCALN Oc1c(I)cc(I)cc1CNn1c(=S)[nH]nc1-c1ccc(Cl)cc1 ZINC000198729709 571568882 /nfs/dbraw/zinc/56/88/82/571568882.db2.gz JTSCCYHXZCOHHG-UHFFFAOYSA-N 0 2 584.608 4.920 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21 ZINC000245235997 572210184 /nfs/dbraw/zinc/21/01/84/572210184.db2.gz PQHOEFVMQZJKPK-MIVHDCIWSA-N 0 2 603.240 4.623 50 10 KJCALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21 ZINC000245235998 572210243 /nfs/dbraw/zinc/21/02/43/572210243.db2.gz PQHOEFVMQZJKPK-OVCNXMPXSA-N 0 2 603.240 4.623 50 10 KJCALN COC(=O)CN1[C@H](c2cc([N+](=O)[O-])cc(OC)c2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000252488372 572261600 /nfs/dbraw/zinc/26/16/00/572261600.db2.gz IQPQMQPQHNYBAB-ISKFKSNPSA-N 0 2 528.359 4.760 50 10 KJCALN COC(=O)CN1[C@H](c2cc([N+](=O)[O-])cc(OC)c2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000252488373 572261643 /nfs/dbraw/zinc/26/16/43/572261643.db2.gz IQPQMQPQHNYBAB-LADGPHEKSA-N 0 2 528.359 4.760 50 10 KJCALN COC(=O)CN1[C@@H](c2cc([N+](=O)[O-])cc(OC)c2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000252488374 572261630 /nfs/dbraw/zinc/26/16/30/572261630.db2.gz IQPQMQPQHNYBAB-UPVQGACJSA-N 0 2 528.359 4.760 50 10 KJCALN COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1O ZINC000252488375 572261634 /nfs/dbraw/zinc/26/16/34/572261634.db2.gz IQPQMQPQHNYBAB-VWNXMTODSA-N 0 2 528.359 4.760 50 10 KJCALN COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253402083 572285605 /nfs/dbraw/zinc/28/56/05/572285605.db2.gz GAIKJOGQIJBQEV-DEOSSOPVSA-N 0 2 623.058 4.983 50 10 KJCALN COC(=O)C[C@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253402085 572285602 /nfs/dbraw/zinc/28/56/02/572285602.db2.gz GAIKJOGQIJBQEV-XMMPIXPASA-N 0 2 623.058 4.983 50 10 KJCALN CCOc1ccc(-c2oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c3c2CC(=O)OC)cc1OC ZINC000604406127 1066501286 /nfs/dbraw/zinc/50/12/86/1066501286.db2.gz XAXJZDVGPSWUGY-UHFFFAOYSA-N 0 2 548.500 4.818 50 10 KJCALN