smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000000666168 551517458 /nfs/dbraw/zinc/51/74/58/551517458.db2.gz AXZCMJJWIQXKMZ-DJKKODMXSA-N 0 2 561.805 6.750 50 10 KKCALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 ZINC000000809003 551543706 /nfs/dbraw/zinc/54/37/06/551543706.db2.gz GQEAHPHHXYVRJG-HZHRSRAPSA-N 0 2 525.428 5.277 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)C2=O)c1 ZINC000002149596 551777803 /nfs/dbraw/zinc/77/78/03/551777803.db2.gz MYLPIMHAUWESOI-ZXVVBBHZSA-N 0 2 521.617 6.833 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1 ZINC000002210856 552081267 /nfs/dbraw/zinc/08/12/67/552081267.db2.gz OYHVRRACGRWTJZ-KGENOOAVSA-N 0 2 518.400 6.430 50 10 KKCALN Cc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000002375462 552106471 /nfs/dbraw/zinc/10/64/71/552106471.db2.gz VUUBYVHYAHIVKN-UQQQWYQISA-N 0 2 513.981 5.739 50 10 KKCALN CCCOc1ccc2cc(-c3csc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)n3)c(=O)oc2c1 ZINC000002629298 552139528 /nfs/dbraw/zinc/13/95/28/552139528.db2.gz UVKWLLADFZTORT-UHFFFAOYSA-N 0 2 544.960 6.178 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C(C)C)cc4)C3=O)c1C)CCCC2 ZINC000002873453 552207186 /nfs/dbraw/zinc/20/71/86/552207186.db2.gz NKNWDZXFJMECFC-LFVJCYFKSA-N 0 2 559.688 6.001 50 10 KKCALN COc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc(OC)c1OC ZINC000002921358 552220676 /nfs/dbraw/zinc/22/06/76/552220676.db2.gz DMNLDBIMTXXNIL-JOCHJYFZSA-N 0 2 523.929 5.047 50 10 KKCALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1cccc(Cl)c1 ZINC000002933166 552226853 /nfs/dbraw/zinc/22/68/53/552226853.db2.gz PCFXOOBNCIJIFT-MLPAPPSSSA-N 0 2 505.640 5.976 50 10 KKCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O ZINC000002956254 552231028 /nfs/dbraw/zinc/23/10/28/552231028.db2.gz HZZFRVCNZJGCBV-IBGZPJMESA-N 0 2 529.920 5.166 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000004047888 552431380 /nfs/dbraw/zinc/43/13/80/552431380.db2.gz UCSBJCKGUCTKID-RRAHZORUSA-N 0 2 544.010 7.971 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c1C)CCCC2 ZINC000004209207 552449299 /nfs/dbraw/zinc/44/92/99/552449299.db2.gz PDJUKYWPVAVBDW-KGENOOAVSA-N 0 2 552.052 5.531 50 10 KKCALN Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c(C)n1-c1ccccc1 ZINC000006153015 552551824 /nfs/dbraw/zinc/55/18/24/552551824.db2.gz MIWSOYLYOQEBOP-GOSISDBHSA-N 0 2 543.066 6.038 50 10 KKCALN Cc1ccc(C)c(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c1 ZINC000006269477 552575820 /nfs/dbraw/zinc/57/58/20/552575820.db2.gz OGKCHCMZLPBWIP-NRFANRHFSA-N 0 2 523.529 5.130 50 10 KKCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000006474182 552592181 /nfs/dbraw/zinc/59/21/81/552592181.db2.gz DFOJOEXNNJPONE-VFCFBJKWSA-N 0 2 544.010 7.131 50 10 KKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000006925000 552980086 /nfs/dbraw/zinc/98/00/86/552980086.db2.gz HWSFNMLIXJHTLK-NFBKMPQASA-N 0 2 520.210 6.712 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000008432768 553027116 /nfs/dbraw/zinc/02/71/16/553027116.db2.gz WTMZYVCAQXLSMD-MUXKCCDJSA-N 0 2 641.562 7.171 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000008712157 553126176 /nfs/dbraw/zinc/12/61/76/553126176.db2.gz LDQKZVSTPQABGX-GIJQJNRQSA-N 0 2 503.288 5.517 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000008739555 553131381 /nfs/dbraw/zinc/13/13/81/553131381.db2.gz ZJQVCYODMVMGSP-XNTDXEJSSA-N 0 2 506.139 5.887 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccc(C5CCCCC5)cc4)cc3)C2=O)c1 ZINC000008860841 553170239 /nfs/dbraw/zinc/17/02/39/553170239.db2.gz HEVNEZXSESUCEP-ANYBSYGZSA-N 0 2 524.617 6.167 50 10 KKCALN C[C@@H](COc1ccccc1)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000008984807 553196455 /nfs/dbraw/zinc/19/64/55/553196455.db2.gz YKWOBAAPHJCCEQ-KWXFCVSUSA-N 0 2 513.981 5.881 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1Cl ZINC000009076539 553207945 /nfs/dbraw/zinc/20/79/45/553207945.db2.gz HGDBICGMDPXLAS-UUYOSTAYSA-N 0 2 504.373 5.971 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009076352 553207968 /nfs/dbraw/zinc/20/79/68/553207968.db2.gz CHCBKVKAMQAIBB-LIAPLOTISA-N 0 2 512.009 6.523 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076578 553207972 /nfs/dbraw/zinc/20/79/72/553207972.db2.gz ADAQNWAIOMBGAM-DIBXZPPDSA-N 0 2 507.590 5.648 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009296620 553236021 /nfs/dbraw/zinc/23/60/21/553236021.db2.gz CYLVCCYWDYTJRH-RGVLZGJSSA-N 0 2 511.361 5.556 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009428560 553260535 /nfs/dbraw/zinc/26/05/35/553260535.db2.gz OJVDBEHXVQMDLC-XHPQRKPJSA-N 0 2 507.590 5.648 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000009434710 553263971 /nfs/dbraw/zinc/26/39/71/553263971.db2.gz RBKPECPAEYNOOZ-MOSHPQCFSA-N 0 2 511.361 5.638 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009477389 553272477 /nfs/dbraw/zinc/27/24/77/553272477.db2.gz SKDVKKJURSALRA-DCLYXHRQSA-N 0 2 521.617 6.209 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O ZINC000013575959 553475121 /nfs/dbraw/zinc/47/51/21/553475121.db2.gz YQUQGMFCSGCCEF-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=CC1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000013575959 553475123 /nfs/dbraw/zinc/47/51/23/553475123.db2.gz YQUQGMFCSGCCEF-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000013939933 553495969 /nfs/dbraw/zinc/49/59/69/553495969.db2.gz YBTJZDBMBXLVHI-BWAHOGKJSA-N 0 2 528.605 5.425 50 10 KKCALN Cc1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000014011025 553499273 /nfs/dbraw/zinc/49/92/73/553499273.db2.gz RICRNPYAPVFBTH-LQKURTRISA-N 0 2 505.618 6.124 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O ZINC000017752432 553599551 /nfs/dbraw/zinc/59/95/51/553599551.db2.gz CJNFQOYUGCECFM-RCCKNPSSSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=CC1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000017752432 553599555 /nfs/dbraw/zinc/59/95/55/553599555.db2.gz CJNFQOYUGCECFM-RCCKNPSSSA-N 0 2 511.003 5.176 50 10 KKCALN CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CC)CC4)c3oc2C(F)(F)F)cc1 ZINC000019367815 553614218 /nfs/dbraw/zinc/61/42/18/553614218.db2.gz IBCGKHDASABYJC-UHFFFAOYSA-N 0 2 534.531 5.014 50 10 KKCALN CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(C[NH+]2C[C@H](C)O[C@@H](C)C2)c1[O-] ZINC000095663427 553706719 /nfs/dbraw/zinc/70/67/19/553706719.db2.gz HGQQZUZXPOBSOV-SFTDATJTSA-N 0 2 561.641 7.659 50 10 KKCALN COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221550 553730682 /nfs/dbraw/zinc/73/06/82/553730682.db2.gz PJYSBULDKRGUNQ-GOSISDBHSA-N 0 2 520.534 5.068 50 10 biogenic KKCALN O=C1C[C@H](c2ccc(Cl)cc2Cl)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221527 553730718 /nfs/dbraw/zinc/73/07/18/553730718.db2.gz JYRXBRKGUJGYPK-GFCCVEGCSA-N 0 2 501.274 5.030 50 10 biogenic KKCALN COC(=O)C[C@@H](c1cccc(OC)c1OC(C)C)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222063 553730878 /nfs/dbraw/zinc/73/08/78/553730878.db2.gz APKTVAXJXJTEFF-SFHVURJKSA-N 0 2 520.534 5.068 50 10 biogenic KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)C2=O)cc1 ZINC000027527819 553830947 /nfs/dbraw/zinc/83/09/47/553830947.db2.gz FLDAXBMDEHPVSO-XHPQRKPJSA-N 0 2 514.578 5.957 50 10 KKCALN CC(C)(C)c1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000097957811 553848416 /nfs/dbraw/zinc/84/84/16/553848416.db2.gz CUSWUXHCTQFHAH-ITYLOYPMSA-N 0 2 586.486 7.287 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097957778 553848439 /nfs/dbraw/zinc/84/84/39/553848439.db2.gz YLZGPCKWADBNCW-BKUYFWCQSA-N 0 2 585.838 6.384 50 10 KKCALN Cc1cccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097957837 553848867 /nfs/dbraw/zinc/84/88/67/553848867.db2.gz CQWQUALZVLCQNK-XQNSMLJCSA-N 0 2 521.367 5.722 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097957973 553850136 /nfs/dbraw/zinc/85/01/36/553850136.db2.gz XBXIWBBENLZFGL-ULJHMMPZSA-N 0 2 593.474 6.720 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000097958461 553854784 /nfs/dbraw/zinc/85/47/84/553854784.db2.gz ALKRPEAUDIXKAT-HYARGMPZSA-N 0 2 613.892 7.083 50 10 KKCALN Cc1cc(C)cc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097958532 553855527 /nfs/dbraw/zinc/85/55/27/553855527.db2.gz KMURIXSWDVCIFT-LFVJCYFKSA-N 0 2 535.394 6.030 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097958551 553855591 /nfs/dbraw/zinc/85/55/91/553855591.db2.gz INDKGTOPSHTLSY-ULJHMMPZSA-N 0 2 549.023 6.611 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097958835 553858012 /nfs/dbraw/zinc/85/80/12/553858012.db2.gz WGPZEGYKVQPMOO-KQWNVCNZSA-N 0 2 599.865 6.856 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000097958864 553858428 /nfs/dbraw/zinc/85/84/28/553858428.db2.gz VTTAPFYCQMGEMG-VXLYETTFSA-N 0 2 590.257 7.240 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)cc(CC)c1 ZINC000097958916 553858775 /nfs/dbraw/zinc/85/87/75/553858775.db2.gz IYFSFYMTFQZKMH-UQQQWYQISA-N 0 2 549.023 6.574 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097959058 553860335 /nfs/dbraw/zinc/86/03/35/553860335.db2.gz PCMQXAOCPSTUJW-VXLYETTFSA-N 0 2 623.230 6.692 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000097959076 553860340 /nfs/dbraw/zinc/86/03/40/553860340.db2.gz NQFHUJFTEAHIFN-JAIQZWGSSA-N 0 2 555.812 6.505 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959092 553860731 /nfs/dbraw/zinc/86/07/31/553860731.db2.gz PYYDDQVUXQBNKS-STZFKDTASA-N 0 2 551.393 5.731 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097959203 553861780 /nfs/dbraw/zinc/86/17/80/553861780.db2.gz ONGYOYZOJAAHKX-HBAFHOPNSA-N 0 2 563.050 7.135 50 10 KKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000097960524 553871958 /nfs/dbraw/zinc/87/19/58/553871958.db2.gz CMRNPUZUTHEKIY-UNOMPAQXSA-N 0 2 556.210 6.297 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000097960550 553872209 /nfs/dbraw/zinc/87/22/09/553872209.db2.gz MAHGSEWARQDUCM-FDVSRXAVSA-N 0 2 598.725 5.716 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccccc1 ZINC000097960568 553872683 /nfs/dbraw/zinc/87/26/83/553872683.db2.gz JURKSPWRDTZDSJ-ODLFYWEKSA-N 0 2 588.785 6.039 50 10 KKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097966446 553908992 /nfs/dbraw/zinc/90/89/92/553908992.db2.gz FIEAWWWQOAXIIU-QRVIBDJDSA-N 0 2 553.493 5.758 50 10 KKCALN Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000097967165 553914310 /nfs/dbraw/zinc/91/43/10/553914310.db2.gz MRRBBWMZIDXWAT-ONUIUJJFSA-N 0 2 542.035 7.312 50 10 KKCALN CC[C@H](C)c1ccccc1OCCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000097967163 553914522 /nfs/dbraw/zinc/91/45/22/553914522.db2.gz SUNYBMOTUQNYSM-GGMSWHNTSA-N 0 2 539.607 6.634 50 10 KKCALN Cc1ccc(C(C)C)c(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000097967167 553914768 /nfs/dbraw/zinc/91/47/68/553914768.db2.gz KOCCIHDEQZQAFD-IMRQLAEWSA-N 0 2 539.607 6.552 50 10 KKCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000097968037 553926626 /nfs/dbraw/zinc/92/66/26/553926626.db2.gz QIPZWEIHGHRGSG-XQNSMLJCSA-N 0 2 563.395 5.115 50 10 KKCALN O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000033353747 553926803 /nfs/dbraw/zinc/92/68/03/553926803.db2.gz FOYJNJWQRAITRE-UHFFFAOYSA-N 0 2 617.923 6.936 50 10 KKCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)ccc1Br ZINC000097968483 553932916 /nfs/dbraw/zinc/93/29/16/553932916.db2.gz GZNFKPSHOMQRFN-PDGQHHTCSA-N 0 2 529.188 5.817 50 10 KKCALN Cc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000097970974 553959976 /nfs/dbraw/zinc/95/99/76/553959976.db2.gz CIUZPMOJVQXBJM-JLPGSUDCSA-N 0 2 544.405 5.662 50 10 KKCALN CC(C)c1ccc(COc2ccccc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972040 553965427 /nfs/dbraw/zinc/96/54/27/553965427.db2.gz IOTXKPBEVUCBFN-HSZRJFAPSA-N 0 2 564.590 6.720 50 10 biogenic KKCALN COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972090 553966073 /nfs/dbraw/zinc/96/60/73/553966073.db2.gz VRLHVIVWHPGRFY-QFIPXVFZSA-N 0 2 596.588 5.657 50 10 biogenic KKCALN O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)Nc1ccc(-c2ccc(NS(=O)(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1 ZINC000097985263 554022149 /nfs/dbraw/zinc/02/21/49/554022149.db2.gz VNEZTZCARNSPCO-UHFFFAOYSA-N 0 2 724.772 6.506 50 10 KKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000098086609 554176596 /nfs/dbraw/zinc/17/65/96/554176596.db2.gz UFAIGLGRVAQRIS-FYJGNVAPSA-N 0 2 510.421 6.365 50 10 KKCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)ccc1Cl ZINC000100041020 554192175 /nfs/dbraw/zinc/19/21/75/554192175.db2.gz HEUUMPOEQBYKBJ-XPKSCPAASA-N 0 2 539.039 6.394 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000100098957 554219496 /nfs/dbraw/zinc/21/94/96/554219496.db2.gz XQNQNDBIZXFJNE-XHPQRKPJSA-N 0 2 552.652 6.384 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100137035 554226926 /nfs/dbraw/zinc/22/69/26/554226926.db2.gz XRQAIQIJQHYQOR-BRPDVVIDSA-N 0 2 568.589 6.694 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156537 554233188 /nfs/dbraw/zinc/23/31/88/554233188.db2.gz NQDLJLZMYTYHGX-LIAPLOTISA-N 0 2 623.500 6.104 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)c1 ZINC000100192526 554245185 /nfs/dbraw/zinc/24/51/85/554245185.db2.gz NXRMEDYZEZDQSH-COEJQBHMSA-N 0 2 582.616 7.003 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000100206630 554248093 /nfs/dbraw/zinc/24/80/93/554248093.db2.gz GGVVUPJOENQZAE-AUWJEWJLSA-N 0 2 600.720 7.033 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100229210 554254590 /nfs/dbraw/zinc/25/45/90/554254590.db2.gz YBLBTYUVTIAXBY-OSWZSTQVSA-N 0 2 558.631 5.732 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100229146 554254674 /nfs/dbraw/zinc/25/46/74/554254674.db2.gz IUDQVVBGSOWTMF-XHPQRKPJSA-N 0 2 542.632 5.815 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000100230114 554255838 /nfs/dbraw/zinc/25/58/38/554255838.db2.gz CRYBADAWHGYYRA-QNGOZBTKSA-N 0 2 595.446 5.289 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000100230318 554256107 /nfs/dbraw/zinc/25/61/07/554256107.db2.gz OEMKCTLTUIQMCS-JCMHNJIXSA-N 0 2 595.446 5.289 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100230188 554256247 /nfs/dbraw/zinc/25/62/47/554256247.db2.gz ITYUPXUEJRXEBE-XOASYVKCSA-N 0 2 621.528 6.794 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000053225869 554330043 /nfs/dbraw/zinc/33/00/43/554330043.db2.gz BBGPCBRYOLWPDV-BKUYFWCQSA-N 0 2 525.346 5.514 50 10 KKCALN Cc1cc(C)c(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1C ZINC000100821951 554481269 /nfs/dbraw/zinc/48/12/69/554481269.db2.gz YMSBSKQQGHVULD-JOCHJYFZSA-N 0 2 537.556 5.438 50 10 KKCALN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000101471241 554781742 /nfs/dbraw/zinc/78/17/42/554781742.db2.gz WSKCXEQHDYZLTM-VVNJJRPXSA-N 0 2 611.436 6.322 50 10 KKCALN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000102088504 554876990 /nfs/dbraw/zinc/87/69/90/554876990.db2.gz KSGJPHCSDGFVTG-YYSFKGJASA-N 0 2 544.309 6.654 50 10 KKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000104169264 571375907 /nfs/dbraw/zinc/37/59/07/571375907.db2.gz NICQFJFTWROAPK-ZEQKJWHPSA-N 0 2 530.238 8.401 50 10 KKCALN COC(=O)C[C@@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108447456 571423774 /nfs/dbraw/zinc/42/37/74/571423774.db2.gz FFSANPLSDXKSJI-FQEVSTJZSA-N 0 2 555.583 5.243 50 10 biogenic KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccccc1OCCc1ccccc1)CC(=O)O2 ZINC000108449076 571424499 /nfs/dbraw/zinc/42/44/99/571424499.db2.gz KIRMHYWZANMALI-FQEVSTJZSA-N 0 2 552.535 5.345 50 10 biogenic KKCALN O=C1C[C@@H](c2ccccc2OCCc2ccccc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449076 571424500 /nfs/dbraw/zinc/42/45/00/571424500.db2.gz KIRMHYWZANMALI-FQEVSTJZSA-N 0 2 552.535 5.345 50 10 biogenic KKCALN CC(C)(C)c1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(C(C)(C)C)c1O ZINC000108450535 571425367 /nfs/dbraw/zinc/42/53/67/571425367.db2.gz SLUFWZNJHDLUDB-MRXNPFEDSA-N 0 2 560.599 6.024 50 10 biogenic KKCALN CC(C)(C)c1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(C(C)(C)C)c1O ZINC000108450535 571425368 /nfs/dbraw/zinc/42/53/68/571425368.db2.gz SLUFWZNJHDLUDB-MRXNPFEDSA-N 0 2 560.599 6.024 50 10 biogenic KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000108451300 571425628 /nfs/dbraw/zinc/42/56/28/571425628.db2.gz XLRHKPTXMXNAGC-NRFANRHFSA-N 0 2 624.598 5.288 50 10 biogenic KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000108451300 571425629 /nfs/dbraw/zinc/42/56/29/571425629.db2.gz XLRHKPTXMXNAGC-NRFANRHFSA-N 0 2 624.598 5.288 50 10 biogenic KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000150345574 571459915 /nfs/dbraw/zinc/45/99/15/571459915.db2.gz GKFRFXGNFWGAEB-HXCDDTQOSA-N 0 2 806.191 10.291 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000150496597 571518128 /nfs/dbraw/zinc/51/81/28/571518128.db2.gz YJHTXZGSVQVMFH-FDVSRXAVSA-N 0 2 745.614 6.842 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1Cl ZINC000100040814 1069817181 /nfs/dbraw/zinc/81/71/81/1069817181.db2.gz WLCRZVDRPJDLCN-YOJITOONSA-N 0 2 567.093 7.011 50 10 KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccc(OCCc3ccc4c(c3)CCO4)cc1)CC(=O)O2 ZINC000217786803 1071292741 /nfs/dbraw/zinc/29/27/41/1071292741.db2.gz LBMMFSKGSSXHGA-JOCHJYFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN O=C1C[C@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217786803 1071292752 /nfs/dbraw/zinc/29/27/52/1071292752.db2.gz LBMMFSKGSSXHGA-JOCHJYFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)c2C)c1 ZINC000000977425 551591337 /nfs/dbraw/zinc/59/13/37/551591337.db2.gz DGEQXIXEBGUHBB-LPYMAVHISA-N 0 2 536.382 5.540 50 10 KKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000002383596 552107783 /nfs/dbraw/zinc/10/77/83/552107783.db2.gz KQQFOYDOARKIDI-XQNSMLJCSA-N 0 2 501.970 5.172 50 10 KKCALN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)N1c2ccccc2Sc2ccccc21 ZINC000003244984 552320191 /nfs/dbraw/zinc/32/01/91/552320191.db2.gz WAGVWIMVICBQOC-UHFFFAOYSA-N 0 2 538.628 5.241 50 10 KKCALN Cc1cc(C)c(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000006088819 552530676 /nfs/dbraw/zinc/53/06/76/552530676.db2.gz LATCUVNGESRTJD-NRFANRHFSA-N 0 2 537.556 5.438 50 10 KKCALN Cc1ccc(C)c(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c1 ZINC000006269485 552575811 /nfs/dbraw/zinc/57/58/11/552575811.db2.gz OGKCHCMZLPBWIP-OAQYLSRUSA-N 0 2 523.529 5.130 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c(Br)cc1OCc1ccccc1 ZINC000006600322 552602501 /nfs/dbraw/zinc/60/25/01/552602501.db2.gz PRLKLKSSMRVYJQ-HZHRSRAPSA-N 0 2 577.475 6.391 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000008432771 553027150 /nfs/dbraw/zinc/02/71/50/553027150.db2.gz SAUVIWMOKJHWOD-MWLSYYOVSA-N 0 2 605.691 5.847 50 10 KKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000008436990 553031135 /nfs/dbraw/zinc/03/11/35/553031135.db2.gz SQWJWPRKTHZYHU-MFKUBSTISA-N 0 2 622.703 5.990 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000008712146 553126198 /nfs/dbraw/zinc/12/61/98/553126198.db2.gz UDBACNLPZCPDDF-RQZCQDPDSA-N 0 2 519.743 6.031 50 10 KKCALN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O ZINC000008723396 553130135 /nfs/dbraw/zinc/13/01/35/553130135.db2.gz VHNQPPHXEWQBAK-QNGOZBTKSA-N 0 2 512.570 5.394 50 10 KKCALN Cc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1C ZINC000008739638 553131547 /nfs/dbraw/zinc/13/15/47/553131547.db2.gz XSXDRVKFKQPLSY-YZSQISJMSA-N 0 2 511.553 6.373 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4OC)c4ccccc34)C2=O)cc1 ZINC000008744499 553134221 /nfs/dbraw/zinc/13/42/21/553134221.db2.gz AGEHLDGKQGGRHS-NCELDCMTSA-N 0 2 523.589 6.188 50 10 KKCALN Cc1ccc2nc(-c3ccc(NC=C4C(=O)N(c5nc6ccccc6s5)N=C4C(F)(F)F)cc3)sc2c1 ZINC000008751330 553135409 /nfs/dbraw/zinc/13/54/09/553135409.db2.gz LYSRBKHBXIYZEU-GHRIWEEISA-N 0 2 535.576 7.142 50 10 KKCALN CCc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000009076077 553207650 /nfs/dbraw/zinc/20/76/50/553207650.db2.gz YSKVUGHCDPGPEW-ITYLOYPMSA-N 0 2 511.553 5.478 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)cc1 ZINC000009076103 553207668 /nfs/dbraw/zinc/20/76/68/553207668.db2.gz OOZVXKGCHCHNKT-QRVIBDJDSA-N 0 2 518.400 6.225 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(C)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076044 553207713 /nfs/dbraw/zinc/20/77/13/553207713.db2.gz UWFYMJYOPUNQNG-USHMODERSA-N 0 2 521.617 5.956 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1Cl ZINC000009076603 553207964 /nfs/dbraw/zinc/20/79/64/553207964.db2.gz PDMWAKFWSNANGL-NDENLUEZSA-N 0 2 503.917 5.157 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCCCOc2ccc(Cl)cc2)cc1 ZINC000009137148 553213681 /nfs/dbraw/zinc/21/36/81/553213681.db2.gz UZQQPVHYZJLHEW-KQWNVCNZSA-N 0 2 511.361 5.508 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)cc1 ZINC000009310944 553239255 /nfs/dbraw/zinc/23/92/55/553239255.db2.gz UAQQKRHAENRESQ-UDWIEESQSA-N 0 2 509.331 5.142 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000009425285 553259351 /nfs/dbraw/zinc/25/93/51/553259351.db2.gz RPNZJMSPOYNAFG-IMRQLAEWSA-N 0 2 507.590 5.566 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cc(C)cc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009477709 553272502 /nfs/dbraw/zinc/27/25/02/553272502.db2.gz RPBFDFREAJOPKK-IMRQLAEWSA-N 0 2 507.590 5.566 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000009659367 553293016 /nfs/dbraw/zinc/29/30/16/553293016.db2.gz FRWICELZYOLJOO-NDENLUEZSA-N 0 2 511.361 5.638 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000009659739 553293271 /nfs/dbraw/zinc/29/32/71/553293271.db2.gz CEVGITKJTQJJLB-BWAHOGKJSA-N 0 2 528.605 5.425 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000013551684 553470451 /nfs/dbraw/zinc/47/04/51/553470451.db2.gz FWXHAWKYFJEXEV-UDWIEESQSA-N 0 2 508.336 5.802 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013899111 553495188 /nfs/dbraw/zinc/49/51/88/553495188.db2.gz VQJUHWCRSMMDEP-KQWNVCNZSA-N 0 2 502.592 5.150 50 10 KKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017028444 553586856 /nfs/dbraw/zinc/58/68/56/553586856.db2.gz YLGNHQRVYSDJMV-YDZHTSKRSA-N 0 2 519.941 5.393 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=O)cc1 ZINC000027527824 553831018 /nfs/dbraw/zinc/83/10/18/553831018.db2.gz OISSRTUAQNTTQO-XHPQRKPJSA-N 0 2 514.578 5.957 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000097957831 553848848 /nfs/dbraw/zinc/84/88/48/553848848.db2.gz WGAFGPXYBHMDPN-ODLFYWEKSA-N 0 2 529.351 6.617 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000097957967 553850117 /nfs/dbraw/zinc/85/01/17/553850117.db2.gz WHGHRZOPAAMWDA-JWGURIENSA-N 0 2 565.420 6.121 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2c(I)cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957976 553850228 /nfs/dbraw/zinc/85/02/28/553850228.db2.gz HNOHAMOQSSMKAI-BEXDPUPVSA-N 0 2 719.370 7.540 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000097958101 553851110 /nfs/dbraw/zinc/85/11/10/553851110.db2.gz YTVYFAPWMVCJBE-XHLNEMQHSA-N 0 2 611.094 7.639 50 10 KKCALN CCC(=Nc1cc(Cl)ccc1Oc1ccccc1)c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000097958110 553851450 /nfs/dbraw/zinc/85/14/50/553851450.db2.gz OTMVIFYKDSZKFO-QCKNELIISA-N 0 2 611.192 9.322 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1cc(C)cc(CC)c1 ZINC000097958511 553855180 /nfs/dbraw/zinc/85/51/80/553855180.db2.gz LZIYWJGGEICWJG-IWIPYMOSSA-N 0 2 627.919 7.337 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000097958506 553855240 /nfs/dbraw/zinc/85/52/40/553855240.db2.gz PZLGBTCPBWHVHX-ULJHMMPZSA-N 0 2 534.996 6.402 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097958641 553856486 /nfs/dbraw/zinc/85/64/86/553856486.db2.gz QZHBEPGDMWUQPU-HMMYKYKNSA-N 0 2 585.838 6.466 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000097958735 553857441 /nfs/dbraw/zinc/85/74/41/553857441.db2.gz ONMCDFGJGUFPCU-KQAYJTRBSA-N 0 2 549.023 6.827 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000097958843 553858381 /nfs/dbraw/zinc/85/83/81/553858381.db2.gz MCQAPCDEHVPXEJ-STZFKDTASA-N 0 2 585.838 6.466 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097958982 553859365 /nfs/dbraw/zinc/85/93/65/553859365.db2.gz HBVYGWUJNVBWPA-ONUIUJJFSA-N 0 2 698.408 8.232 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000097958997 553859689 /nfs/dbraw/zinc/85/96/89/553859689.db2.gz MDSHRWQJNWCMBI-OCKHKDLRSA-N 0 2 624.702 7.894 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959129 553861130 /nfs/dbraw/zinc/86/11/30/553861130.db2.gz XUAFUEYOPKZDQK-STZFKDTASA-N 0 2 585.838 6.466 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000097959177 553861385 /nfs/dbraw/zinc/86/13/85/553861385.db2.gz NHRWGZRJFXTKGY-HYARGMPZSA-N 0 2 569.441 6.973 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000097959181 553861430 /nfs/dbraw/zinc/86/14/30/553861430.db2.gz QCFDTXIMBXLYNU-QNGOZBTKSA-N 0 2 595.446 6.129 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000033343660 553921788 /nfs/dbraw/zinc/92/17/88/553921788.db2.gz KCVBUXBOVVBARX-HMAPJEAMSA-N 0 2 507.388 5.429 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971921 553963889 /nfs/dbraw/zinc/96/38/89/553963889.db2.gz CGTMJUJUGCWZOZ-QFIPXVFZSA-N 0 2 584.577 5.305 50 10 biogenic KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000097971946 553964206 /nfs/dbraw/zinc/96/42/06/553964206.db2.gz ABESYBAHLMTJFN-JOCHJYFZSA-N 0 2 608.599 5.583 50 10 biogenic KKCALN O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccccc2)cc1 ZINC000035973846 554114920 /nfs/dbraw/zinc/11/49/20/554114920.db2.gz IDNCGJNBTVSPSX-AREMUKBSSA-N 0 2 589.402 5.553 50 10 KKCALN CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000100159460 554234032 /nfs/dbraw/zinc/23/40/32/554234032.db2.gz RRISVIWRAKBUFF-KOEQRZSOSA-N 0 2 563.448 5.753 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000100192519 554245168 /nfs/dbraw/zinc/24/51/68/554245168.db2.gz GJUYDZUSQRMMBZ-XKZIYDEJSA-N 0 2 553.400 5.290 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000100192826 554245428 /nfs/dbraw/zinc/24/54/28/554245428.db2.gz GNNPARNIHMBRIY-YBFXNURJSA-N 0 2 529.749 5.487 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100211675 554249266 /nfs/dbraw/zinc/24/92/66/554249266.db2.gz YYSBSXLCJBBXGA-SRZZPIQSSA-N 0 2 616.839 5.815 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000100229416 554255006 /nfs/dbraw/zinc/25/50/06/554255006.db2.gz FZJWVWMMRGNMMZ-XHPQRKPJSA-N 0 2 552.652 6.384 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000058993727 554371784 /nfs/dbraw/zinc/37/17/84/554371784.db2.gz IDZMSZDKWJMRKE-MYYYXRDXSA-N 0 2 557.002 6.350 50 10 KKCALN O=C([O-])c1ccccc1Nc1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000059515004 554401653 /nfs/dbraw/zinc/40/16/53/554401653.db2.gz XHTTVUPBSWHOGM-UHFFFAOYSA-N 0 2 574.593 5.532 50 10 KKCALN CC(=O)N(C)c1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000100524922 554409710 /nfs/dbraw/zinc/40/97/10/554409710.db2.gz VELCCURPEAHQQP-QTJUSOIVSA-N 0 2 511.405 5.430 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000100986452 554548726 /nfs/dbraw/zinc/54/87/26/554548726.db2.gz KTHFMSTXLHCJIM-MOHJPFBDSA-N 0 2 528.008 5.993 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Sc2cccc3ccccc32)o1 ZINC000101077076 554577796 /nfs/dbraw/zinc/57/77/96/554577796.db2.gz DPPBOCFYFPBDTA-ZHZULCJRSA-N 0 2 519.376 6.013 50 10 KKCALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1OCc1ccccc1F ZINC000103698439 555463951 /nfs/dbraw/zinc/46/39/51/555463951.db2.gz PWNNUPUIWCNEBZ-MFKUBSTISA-N 0 2 530.502 5.723 50 10 KKCALN COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108448361 571424237 /nfs/dbraw/zinc/42/42/37/571424237.db2.gz STZBCCKTMKALQZ-QFIPXVFZSA-N 0 2 566.562 5.648 50 10 biogenic KKCALN COc1ccc(CCOc2cccc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c2)cc1 ZINC000108450857 571425422 /nfs/dbraw/zinc/42/54/22/571425422.db2.gz POLDDKJVOSBXRU-JOCHJYFZSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN COc1ccc(CCOc2cccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c2)cc1 ZINC000108450857 571425423 /nfs/dbraw/zinc/42/54/23/571425423.db2.gz POLDDKJVOSBXRU-JOCHJYFZSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN CC(C)OC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000000975539 551591048 /nfs/dbraw/zinc/59/10/48/551591048.db2.gz MVXMFWLOSGDTQF-BOPFTXTBSA-N 0 2 519.768 5.933 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c1C)CCCC2 ZINC000001254141 551633061 /nfs/dbraw/zinc/63/30/61/551633061.db2.gz NZYIKGZPNLDTKH-QNGOZBTKSA-N 0 2 517.607 5.082 50 10 KKCALN Cc1cccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1C ZINC000002220985 551796005 /nfs/dbraw/zinc/79/60/05/551796005.db2.gz WGZNBXRXDMRWKX-UQQQWYQISA-N 0 2 511.553 5.533 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000002228413 551797073 /nfs/dbraw/zinc/79/70/73/551797073.db2.gz YPPGLNQDNHNYTJ-MHWRWJLKSA-N 0 2 506.139 6.523 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002231887 551797804 /nfs/dbraw/zinc/79/78/04/551797804.db2.gz TUXHXQMMRBYEIG-LFVJCYFKSA-N 0 2 517.944 5.774 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000002235100 551798379 /nfs/dbraw/zinc/79/83/79/551798379.db2.gz QPFVBOZEPXMHJY-FIOICXDGSA-N 0 2 526.420 6.258 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2)c2ccccc12 ZINC000002303194 551808441 /nfs/dbraw/zinc/80/84/41/551808441.db2.gz FFHVXCORFMPQTN-JJIBRWJFSA-N 0 2 544.405 6.380 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cccc(C)c4)c4ccccc34)C2=O)cc1Cl ZINC000002211274 552081308 /nfs/dbraw/zinc/08/13/08/552081308.db2.gz GAYPFYKMPNJFJM-HAHDFKILSA-N 0 2 529.980 5.357 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(CCOc2ccccc2)c2ccccc12 ZINC000002261886 552084772 /nfs/dbraw/zinc/08/47/72/552084772.db2.gz MUDBXFXBIZZQSV-KQWNVCNZSA-N 0 2 530.378 5.354 50 10 KKCALN Cc1ccc(C)c(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000002593727 552133443 /nfs/dbraw/zinc/13/34/43/552133443.db2.gz PTBCPRUEMMSCEU-UQQQWYQISA-N 0 2 511.553 6.373 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(C)ccc3C(C)C)C2=O)cc1Cl ZINC000002593715 552133473 /nfs/dbraw/zinc/13/34/73/552133473.db2.gz MUDBZSWCTYJRSS-PXLXIMEGSA-N 0 2 522.001 5.532 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccccc1 ZINC000004209043 552449316 /nfs/dbraw/zinc/44/93/16/552449316.db2.gz IIKZEUPFXGYICL-CIAFOILYSA-N 0 2 582.394 5.162 50 10 KKCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)c2ccccc2c1O ZINC000006142949 552544549 /nfs/dbraw/zinc/54/45/49/552544549.db2.gz CSUAHYLSKRZQCU-HSZRJFAPSA-N 0 2 586.544 5.232 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)C2=O)c1 ZINC000008407801 553009115 /nfs/dbraw/zinc/00/91/15/553009115.db2.gz MYLPIMHAUWESOI-DIBXZPPDSA-N 0 2 521.617 5.993 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O ZINC000008440274 553036982 /nfs/dbraw/zinc/03/69/82/553036982.db2.gz KABWUJBAKABDJY-QNGOZBTKSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=CC1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000008440274 553036985 /nfs/dbraw/zinc/03/69/85/553036985.db2.gz KABWUJBAKABDJY-QNGOZBTKSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000008440533 553037858 /nfs/dbraw/zinc/03/78/58/553037858.db2.gz OPTYHVMBUMEDIT-SRZZPIQSSA-N 0 2 525.388 5.864 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000008683915 553112873 /nfs/dbraw/zinc/11/28/73/553112873.db2.gz PCUXRYBEDDOJPT-OAQYLSRUSA-N 0 2 523.529 5.130 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000008843091 553165234 /nfs/dbraw/zinc/16/52/34/553165234.db2.gz URTSOCWZMGFRNA-OIHNEICTSA-N 0 2 528.605 5.641 50 10 KKCALN CCc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000008871933 553172009 /nfs/dbraw/zinc/17/20/09/553172009.db2.gz DUBYSBPHHBTQFA-OAQYLSRUSA-N 0 2 523.529 5.075 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000008913858 553185574 /nfs/dbraw/zinc/18/55/74/553185574.db2.gz LJDSOPJISUUMEI-HAHDFKILSA-N 0 2 513.981 6.497 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000009076620 553207955 /nfs/dbraw/zinc/20/79/55/553207955.db2.gz ZGAGSMXXAIYFFP-UQQQWYQISA-N 0 2 513.981 5.603 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1 ZINC000009427531 553259872 /nfs/dbraw/zinc/25/98/72/553259872.db2.gz UNFWYLQMFOXJQK-HMAPJEAMSA-N 0 2 518.400 6.225 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(OC)cc4)c4ccccc34)C2=O)cc1 ZINC000009465238 553269498 /nfs/dbraw/zinc/26/94/98/553269498.db2.gz BKCLEYZOCNSQHC-DIBXZPPDSA-N 0 2 523.589 5.348 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000009477616 553272526 /nfs/dbraw/zinc/27/25/26/553272526.db2.gz UZDSJLDXBJFSMD-HPUZFYODSA-N 0 2 512.009 6.523 50 10 KKCALN CC[C@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013685781 553485098 /nfs/dbraw/zinc/48/50/98/553485098.db2.gz RRFWSVIFAZREFN-XGDNCFSYSA-N 0 2 525.580 6.880 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013892763 553494214 /nfs/dbraw/zinc/49/42/14/553494214.db2.gz PFTWASPCLSHYOD-JCMHNJIXSA-N 0 2 523.010 5.495 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013899065 553495180 /nfs/dbraw/zinc/49/51/80/553495180.db2.gz ADMIZDPEWKEHME-KQWNVCNZSA-N 0 2 502.592 5.150 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2cccc3ccccc32)c1=O ZINC000017732046 553599611 /nfs/dbraw/zinc/59/96/11/553599611.db2.gz HEIDXABPRHDFTE-XIEYBQDHSA-N 0 2 526.618 5.676 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2cccc3ccccc32)N=C1C ZINC000017732046 553599614 /nfs/dbraw/zinc/59/96/14/553599614.db2.gz HEIDXABPRHDFTE-XIEYBQDHSA-N 0 2 526.618 5.676 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000095471458 553701401 /nfs/dbraw/zinc/70/14/01/553701401.db2.gz JQORBDNHQARLDY-UQQQWYQISA-N 0 2 517.010 6.013 50 10 KKCALN CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(C[NH+]2C[C@@H](C)O[C@H](C)C2)c1[O-] ZINC000095663426 553706715 /nfs/dbraw/zinc/70/67/15/553706715.db2.gz HGQQZUZXPOBSOV-NHCUHLMSSA-N 0 2 561.641 7.659 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221552 553730739 /nfs/dbraw/zinc/73/07/39/553730739.db2.gz PJYSBULDKRGUNQ-SFHVURJKSA-N 0 2 520.534 5.068 50 10 biogenic KKCALN COc1ccc(OCCOc2c(Br)cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2OC)cc1 ZINC000097957756 553848134 /nfs/dbraw/zinc/84/81/34/553848134.db2.gz SQWYLFRSCVFDMP-FYJGNVAPSA-N 0 2 601.837 6.084 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000097957855 553849098 /nfs/dbraw/zinc/84/90/98/553849098.db2.gz MFXOWEOJVCXHGT-KQWNVCNZSA-N 0 2 565.420 6.121 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000097957974 553850182 /nfs/dbraw/zinc/85/01/82/553850182.db2.gz ILCYCMZQDDQQLG-CIAFOILYSA-N 0 2 569.839 6.895 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc(Br)cc2)c1 ZINC000097958084 553851137 /nfs/dbraw/zinc/85/11/37/553851137.db2.gz KWRUBQKUOQDGLL-PXLXIMEGSA-N 0 2 541.785 6.067 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097958153 553851765 /nfs/dbraw/zinc/85/17/65/553851765.db2.gz BHADBTUTFWTYTJ-HAHDFKILSA-N 0 2 627.919 7.373 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2c(Br)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097958189 553852094 /nfs/dbraw/zinc/85/20/94/553852094.db2.gz QQTQCAIKZRESBX-HBAFHOPNSA-N 0 2 607.501 7.244 50 10 KKCALN Cc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c(C)c1 ZINC000097958558 553855887 /nfs/dbraw/zinc/85/58/87/553855887.db2.gz UTJROQDINCCBAN-XQNSMLJCSA-N 0 2 535.394 6.030 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cccc(OC)c1 ZINC000097958747 553857345 /nfs/dbraw/zinc/85/73/45/553857345.db2.gz AIAYRTMFCKYDDZ-HAHDFKILSA-N 0 2 536.968 5.712 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@H](C)c1ccccc1 ZINC000097958751 553857489 /nfs/dbraw/zinc/85/74/89/553857489.db2.gz ZCCMAIOLDHJZKI-QAIWHXNASA-N 0 2 521.367 6.104 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@H](C)c1ccccc1 ZINC000097958871 553858365 /nfs/dbraw/zinc/85/83/65/553858365.db2.gz PADGUMSMXKZGKQ-JVDNRXPZSA-N 0 2 535.394 6.495 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000097959044 553859982 /nfs/dbraw/zinc/85/99/82/553859982.db2.gz BABHYGUSQMILFP-XGDNCFSYSA-N 0 2 563.050 7.217 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000097959074 553860390 /nfs/dbraw/zinc/86/03/90/553860390.db2.gz NOYLVOPBMWBDMM-ODLFYWEKSA-N 0 2 541.785 6.197 50 10 KKCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1 ZINC000097959574 553864504 /nfs/dbraw/zinc/86/45/04/553864504.db2.gz UIHVMZOQCNJPLI-FMIVXFBMSA-N 0 2 540.584 7.176 50 10 KKCALN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000097959536 553864633 /nfs/dbraw/zinc/86/46/33/553864633.db2.gz ZXBSKFWQFCGXNI-STZFKDTASA-N 0 2 569.462 5.773 50 10 KKCALN O=C1N=C(Nc2cccc(Br)c2)SC1=Cc1cc(I)c(O)c(I)c1 ZINC000097960409 553871271 /nfs/dbraw/zinc/87/12/71/553871271.db2.gz FHYSEWUTDQCNHY-MLPAPPSSSA-N 0 2 627.039 5.446 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097960574 553872593 /nfs/dbraw/zinc/87/25/93/553872593.db2.gz AEJBGUGCHBVHCA-VXLYETTFSA-N 0 2 667.681 6.801 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097960588 553872689 /nfs/dbraw/zinc/87/26/89/553872689.db2.gz SJSKSBGKTPAZTO-OCKHKDLRSA-N 0 2 667.681 6.801 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000097960623 553873006 /nfs/dbraw/zinc/87/30/06/553873006.db2.gz OLWWVEBHFMTWFW-GIJQJNRQSA-N 0 2 620.681 6.959 50 10 KKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)cc1 ZINC000097960603 553873033 /nfs/dbraw/zinc/87/30/33/553873033.db2.gz GTTNWIBQHPEXOF-NDENLUEZSA-N 0 2 694.263 6.380 50 10 KKCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000097960606 553873051 /nfs/dbraw/zinc/87/30/51/553873051.db2.gz IPIDXPGDEUWSKK-LJUMEUDFSA-N 0 2 598.703 7.255 50 10 KKCALN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(I)cc(I)c1O ZINC000097961003 553874829 /nfs/dbraw/zinc/87/48/29/553874829.db2.gz ILLWEPDSJIRDST-LFYBBSHMSA-N 0 2 655.049 5.036 50 10 KKCALN CC(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000097962001 553882255 /nfs/dbraw/zinc/88/22/55/553882255.db2.gz KYSGBLHMTQQMOT-UQQQWYQISA-N 0 2 653.236 7.088 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000097966828 553910733 /nfs/dbraw/zinc/91/07/33/553910733.db2.gz ULZGGJOHSYWIRZ-JLPGSUDCSA-N 0 2 534.399 6.288 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)cc1Cl ZINC000097967125 553913972 /nfs/dbraw/zinc/91/39/72/553913972.db2.gz PRGDRADMZBFOIL-FBHDLOMBSA-N 0 2 538.818 6.829 50 10 KKCALN CCOC(=O)c1c(N=CC2C(=O)N(c3ccc(C)cc3)N=C2C)sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000033358642 553957394 /nfs/dbraw/zinc/95/73/94/553957394.db2.gz QOGKIEJWCRIQJN-YZSQISJMSA-N 0 2 539.657 7.089 50 10 KKCALN Cc1cc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)ccc1Cl ZINC000097970965 553959780 /nfs/dbraw/zinc/95/97/80/553959780.db2.gz BAKQLCZXRZONGW-HAHDFKILSA-N 0 2 534.399 6.842 50 10 KKCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccccc2OCCc2ccccc2)CC(=O)O1 ZINC000097971868 553963698 /nfs/dbraw/zinc/96/36/98/553963698.db2.gz LIWGSLKTKCARAY-OAQYLSRUSA-N 0 2 536.536 5.639 50 10 biogenic KKCALN CC(C)c1ccc(COc2ccccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972039 553965331 /nfs/dbraw/zinc/96/53/31/553965331.db2.gz IOTXKPBEVUCBFN-QHCPKHFHSA-N 0 2 564.590 6.720 50 10 biogenic KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100229151 554254638 /nfs/dbraw/zinc/25/46/38/554254638.db2.gz OQHJPZJLQJRCEE-XHPQRKPJSA-N 0 2 558.631 5.516 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100230132 554255799 /nfs/dbraw/zinc/25/57/99/554255799.db2.gz VSOKLAJETSGWAV-HAHDFKILSA-N 0 2 579.447 5.589 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCCOc4ccc(C(C)(C)C)cc4)c(OC)c3)C2=O)cc1 ZINC000100270783 554269676 /nfs/dbraw/zinc/26/96/76/554269676.db2.gz QRNBTLQTKGBWAS-JLPGSUDCSA-N 0 2 623.500 5.888 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCCOc3ccc(C(C)(C)C)cc3)C2=O)cc1 ZINC000100344998 554330023 /nfs/dbraw/zinc/33/00/23/554330023.db2.gz LOJXIFHJJFKDND-XIEYBQDHSA-N 0 2 593.474 5.879 50 10 KKCALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000100545572 554413662 /nfs/dbraw/zinc/41/36/62/554413662.db2.gz JWIPCMXDHZRNGV-QPEQYQDCSA-N 0 2 516.192 5.231 50 10 KKCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1c(Br)cc(Br)cc1Br ZINC000100720411 554455123 /nfs/dbraw/zinc/45/51/23/554455123.db2.gz TUDPIVGPTMRYTC-LCYFTJDESA-N 0 2 514.015 5.693 50 10 KKCALN CCc1cc(C)cc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000100776479 554471922 /nfs/dbraw/zinc/47/19/22/554471922.db2.gz BVKGOGWMUCEVSR-ONUIUJJFSA-N 0 2 528.008 5.911 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1Cl ZINC000100965686 554543289 /nfs/dbraw/zinc/54/32/89/554543289.db2.gz YETWZUHEBTXJFP-MTJSOVHGSA-N 0 2 520.372 5.671 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000100989882 554549909 /nfs/dbraw/zinc/54/99/09/554549909.db2.gz QPFVBOZEPXMHJY-DBZAVIBRSA-N 0 2 526.420 6.054 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000101128301 554646336 /nfs/dbraw/zinc/64/63/36/554646336.db2.gz KITYCEFPRPAOIQ-HYARGMPZSA-N 0 2 559.873 5.930 50 10 KKCALN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000102088499 554877005 /nfs/dbraw/zinc/87/70/05/554877005.db2.gz KSGJPHCSDGFVTG-LZVRBXCZSA-N 0 2 544.309 6.654 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2ccc(N=Nc3c(Nc4ccccc4)[nH]n(-c4ccccc4)c3=O)cc2)cc1 ZINC000102151727 554889738 /nfs/dbraw/zinc/88/97/38/554889738.db2.gz HLYZXQCGMHGDTA-YQIGTUNFSA-N 0 2 524.606 5.721 50 10 KKCALN O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000103044762 555227438 /nfs/dbraw/zinc/22/74/38/555227438.db2.gz XRYDMUPCLXOJRG-UHFFFAOYSA-N 0 2 604.383 6.508 50 10 KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1OCc1c(Cl)cccc1Cl ZINC000103680018 555462205 /nfs/dbraw/zinc/46/22/05/555462205.db2.gz VLJMKRPTRZOKCA-ATVHPVEESA-N 0 2 518.194 5.796 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108447628 571423748 /nfs/dbraw/zinc/42/37/48/571423748.db2.gz FOGQXNZGNMMQQK-QHCPKHFHSA-N 0 2 626.614 5.239 50 10 biogenic KKCALN COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447832 571423908 /nfs/dbraw/zinc/42/39/08/571423908.db2.gz QJMYSYARRDTJSK-XMMPIXPASA-N 0 2 624.642 5.837 50 10 biogenic KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 ZINC000108449958 571424985 /nfs/dbraw/zinc/42/49/85/571424985.db2.gz AVQVTLYSNYITLX-OAQYLSRUSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN O=C1C[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449958 571424986 /nfs/dbraw/zinc/42/49/86/571424986.db2.gz AVQVTLYSNYITLX-OAQYLSRUSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108450666 571425370 /nfs/dbraw/zinc/42/53/70/571425370.db2.gz KGMZHSSDEBMPHL-DEOSSOPVSA-N 0 2 624.642 5.837 50 10 biogenic KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)C1=CNc1ccc(Br)c2ccccc12 ZINC000150663621 571528181 /nfs/dbraw/zinc/52/81/81/571528181.db2.gz ROUUAABSZRBUOQ-XQNSMLJCSA-N 0 2 649.383 7.411 50 10 KKCALN COC(=O)Cc1c(-c2ccc(C)cc2C)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000604404691 1071270621 /nfs/dbraw/zinc/27/06/21/1071270621.db2.gz JDURLIJYQJMBOO-UHFFFAOYSA-N 0 2 502.475 5.028 50 10 KKCALN COC(=O)Cc1c(-c2ccc(Br)cc2)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000604404817 1071271150 /nfs/dbraw/zinc/27/11/50/1071271150.db2.gz GRTYAPBXLWVCON-UHFFFAOYSA-N 0 2 553.317 5.174 50 10 KKCALN CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(C)cc4C)c3=O)cc2)cc1 ZINC000000809212 551543692 /nfs/dbraw/zinc/54/36/92/551543692.db2.gz LFWXRJWOZBWRMK-KOEQRZSOSA-N 0 2 504.612 5.221 50 10 KKCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000001010896 551596820 /nfs/dbraw/zinc/59/68/20/551596820.db2.gz OVQLTVXMZIFBLT-CXUHLZMHSA-N 0 2 521.751 5.652 50 10 KKCALN Cc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000001321905 551641773 /nfs/dbraw/zinc/64/17/73/551641773.db2.gz GXORCMSIKFSSFW-XYGWBWBKSA-N 0 2 513.981 5.861 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000001834361 551711907 /nfs/dbraw/zinc/71/19/07/551711907.db2.gz ZGRBSAXGOQKPEX-XKZIYDEJSA-N 0 2 518.342 6.098 50 10 KKCALN Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000002302109 551808177 /nfs/dbraw/zinc/80/81/77/551808177.db2.gz CVKSVAFXKCNUHZ-UCQKPKSFSA-N 0 2 514.379 5.427 50 10 KKCALN CC[C@H](C)c1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002262762 552085010 /nfs/dbraw/zinc/08/50/10/552085010.db2.gz MODXMPNDBDOFTJ-UHSZJLINSA-N 0 2 525.580 6.039 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1Cl ZINC000002590151 552132491 /nfs/dbraw/zinc/13/24/91/552132491.db2.gz IGTXTSOYEACLBI-LDADJPATSA-N 0 2 518.784 5.707 50 10 KKCALN COc1cc(C(=O)N[C@@H](c2ccc(C(C)C)cc2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc(OC)c1OC ZINC000002921368 552220683 /nfs/dbraw/zinc/22/06/83/552220683.db2.gz AFSGCVUSDIJXJU-VWLOTQADSA-N 0 2 531.565 5.517 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000004047892 552431408 /nfs/dbraw/zinc/43/14/08/552431408.db2.gz KXRKNHWURYGSQG-USHMODERSA-N 0 2 578.455 7.785 50 10 KKCALN Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c(C)n1-c1ccccc1 ZINC000006153017 552551819 /nfs/dbraw/zinc/55/18/19/552551819.db2.gz MIWSOYLYOQEBOP-SFHVURJKSA-N 0 2 543.066 6.038 50 10 KKCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000006474203 552592411 /nfs/dbraw/zinc/59/24/11/552592411.db2.gz RHKUWHMJVHQBNW-VFCFBJKWSA-N 0 2 554.562 6.386 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1OC ZINC000008456097 553074273 /nfs/dbraw/zinc/07/42/73/553074273.db2.gz QASWHYOBZDVTRP-YVNNLAQVSA-N 0 2 612.464 5.443 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000008741397 553132716 /nfs/dbraw/zinc/13/27/16/553132716.db2.gz CFXAZDCUXVWRFY-NHDPSOOVSA-N 0 2 508.336 6.642 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(C)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000008742603 553133284 /nfs/dbraw/zinc/13/32/84/553133284.db2.gz UWFYMJYOPUNQNG-TURZUDJPSA-N 0 2 521.617 6.160 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000008959112 553194528 /nfs/dbraw/zinc/19/45/28/553194528.db2.gz KDSKNERKOVMFGP-PXLXIMEGSA-N 0 2 520.969 5.090 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cccc(C)c4C)c4ccccc34)C2=O)cc1 ZINC000009076187 553207662 /nfs/dbraw/zinc/20/76/62/553207662.db2.gz BJIUZUMNCGLRNN-DIBXZPPDSA-N 0 2 521.617 5.956 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009076276 553207707 /nfs/dbraw/zinc/20/77/07/553207707.db2.gz ADKWNZLGZCNGQO-GGMSWHNTSA-N 0 2 521.617 6.209 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cc(C)cc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076592 553207939 /nfs/dbraw/zinc/20/79/39/553207939.db2.gz CKUDBJXHAFXBMG-USHMODERSA-N 0 2 521.617 5.956 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009076573 553207960 /nfs/dbraw/zinc/20/79/60/553207960.db2.gz DGSBOGMHYMATJV-OSWZSTQVSA-N 0 2 507.590 5.900 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc5ccccc54)c(OC)c3)C2=O)cc1 ZINC000009310352 553238946 /nfs/dbraw/zinc/23/89/46/553238946.db2.gz PBIMSHSKRITLTC-PCLIKHOPSA-N 0 2 508.530 5.102 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009428410 553260407 /nfs/dbraw/zinc/26/04/07/553260407.db2.gz CXFKIFMPBJHSLK-DXSHVULOSA-N 0 2 521.617 6.290 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000009730609 553302142 /nfs/dbraw/zinc/30/21/42/553302142.db2.gz VUHJNFGIMWHINX-HMAPJEAMSA-N 0 2 520.969 5.090 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1 ZINC000012285453 553356806 /nfs/dbraw/zinc/35/68/06/553356806.db2.gz WNJDIJKLQFODMI-MOSHPQCFSA-N 0 2 511.759 5.348 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000013893310 553494426 /nfs/dbraw/zinc/49/44/26/553494426.db2.gz VKZMMSFOARSKIF-YRDQYSPCSA-N 0 2 518.997 5.978 50 10 KKCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)ccc1O ZINC000016292697 553559256 /nfs/dbraw/zinc/55/92/56/553559256.db2.gz PKGCHEPSVUZENS-ZZZAPRPPSA-N 0 2 520.593 5.446 50 10 KKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017044024 553587435 /nfs/dbraw/zinc/58/74/35/553587435.db2.gz KZMNNEJCKCOELH-MFKUBSTISA-N 0 2 527.577 5.665 50 10 KKCALN CC[C@H](C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000017196493 553590284 /nfs/dbraw/zinc/59/02/84/553590284.db2.gz PONOWPFTXVZZAE-MRSJDWDVSA-N 0 2 506.002 5.913 50 10 KKCALN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238541 553624354 /nfs/dbraw/zinc/62/43/54/553624354.db2.gz NRGZCPBGNABZAB-YVLHZVERSA-N 0 2 512.272 5.133 50 10 KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000096114269 553724961 /nfs/dbraw/zinc/72/49/61/553724961.db2.gz IYEIYIFAPQWLCP-KRWDZBQOSA-N 0 2 518.518 5.061 50 10 biogenic KKCALN O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221525 553730547 /nfs/dbraw/zinc/73/05/47/553730547.db2.gz JYRXBRKGUJGYPK-LBPRGKRZSA-N 0 2 501.274 5.030 50 10 biogenic KKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000025577697 553810938 /nfs/dbraw/zinc/81/09/38/553810938.db2.gz KQZBLPIXJVSYRH-NFBKMPQASA-N 0 2 510.204 7.257 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1[C@@H](C)CC ZINC000097957734 553847668 /nfs/dbraw/zinc/84/76/68/553847668.db2.gz DTXFBIOSOIWNOZ-HBTCSRNFSA-N 0 2 607.501 7.326 50 10 KKCALN COc1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000097957765 553848185 /nfs/dbraw/zinc/84/81/85/553848185.db2.gz BXIQFHSYRSRDBB-PDGQHHTCSA-N 0 2 606.256 6.729 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1cc(C)ccc1C(C)C ZINC000097957870 553849127 /nfs/dbraw/zinc/84/91/27/553849127.db2.gz KZGUGXBDSRWQIJ-IWIPYMOSSA-N 0 2 686.397 8.007 50 10 KKCALN Cc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c(C)c1 ZINC000097958018 553850476 /nfs/dbraw/zinc/85/04/76/553850476.db2.gz PNRFCTHWDWSXPY-JLPGSUDCSA-N 0 2 558.432 6.606 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097958078 553851149 /nfs/dbraw/zinc/85/11/49/553851149.db2.gz ADMYVNZYCMXOML-BKUYFWCQSA-N 0 2 585.838 6.384 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2c(Br)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097958188 553852003 /nfs/dbraw/zinc/85/20/03/553852003.db2.gz QQTQCAIKZRESBX-WYRWUVFZSA-N 0 2 607.501 7.244 50 10 KKCALN Cc1cc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)ccc1Cl ZINC000097958507 553855221 /nfs/dbraw/zinc/85/52/21/553855221.db2.gz HHVOPJAWZIDUCT-PXLXIMEGSA-N 0 2 555.812 6.375 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1F ZINC000097958569 553855892 /nfs/dbraw/zinc/85/58/92/553855892.db2.gz WLXBTQAJXREGGH-UNOMPAQXSA-N 0 2 525.330 5.683 50 10 KKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000097959026 553859967 /nfs/dbraw/zinc/85/99/67/553859967.db2.gz NNZPSIUXWNIIOV-VEILYXNESA-N 0 2 622.906 8.734 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000097959025 553859988 /nfs/dbraw/zinc/85/99/88/553859988.db2.gz ZRUWPZQJKCDRBG-MOSHPQCFSA-N 0 2 585.838 6.384 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000097959061 553860375 /nfs/dbraw/zinc/86/03/75/553860375.db2.gz FLAMVRKGOUBNNT-XQNSMLJCSA-N 0 2 579.447 6.429 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCCOc3ccccc3)C2=O)c1 ZINC000097959174 553861308 /nfs/dbraw/zinc/86/13/08/553861308.db2.gz IJNRVCIJGSMNRA-JWGURIENSA-N 0 2 521.367 5.722 50 10 KKCALN COc1ccccc1OCCOc1cccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000097959220 553861763 /nfs/dbraw/zinc/86/17/63/553861763.db2.gz CIRRUYYCVIDYEF-LTGZKZEYSA-N 0 2 537.366 5.422 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097959447 553863919 /nfs/dbraw/zinc/86/39/19/553863919.db2.gz JGUCCYOHRFYYGI-IMRQLAEWSA-N 0 2 667.984 8.513 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000097959448 553863989 /nfs/dbraw/zinc/86/39/89/553863989.db2.gz FPVYGISTOIEULH-XYGWBWBKSA-N 0 2 526.976 6.978 50 10 KKCALN CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)c2-c2ccccc2)cc1 ZINC000097960589 553872679 /nfs/dbraw/zinc/87/26/79/553872679.db2.gz MWJCFMMJLMKMMJ-COEJQBHMSA-N 0 2 660.524 8.257 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000097968442 553932519 /nfs/dbraw/zinc/93/25/19/553932519.db2.gz CNYYPKUOGWAKHE-BKUYFWCQSA-N 0 2 539.373 5.186 50 10 KKCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)CC(=O)O1 ZINC000097972015 553964934 /nfs/dbraw/zinc/96/49/34/553964934.db2.gz WMDPLOVVUAEOTM-JOCHJYFZSA-N 0 2 578.573 5.574 50 10 biogenic KKCALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCCc1ccccc1 ZINC000097972097 553966016 /nfs/dbraw/zinc/96/60/16/553966016.db2.gz GEKYQPFKUJTVFM-OAQYLSRUSA-N 0 2 566.562 5.648 50 10 biogenic KKCALN Cc1ccc(OCCOc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000100143588 554229479 /nfs/dbraw/zinc/22/94/79/554229479.db2.gz VALUETALHCJDFH-KQWNVCNZSA-N 0 2 535.394 5.190 50 10 KKCALN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O ZINC000100148585 554231013 /nfs/dbraw/zinc/23/10/13/554231013.db2.gz VHNQPPHXEWQBAK-RCCKNPSSSA-N 0 2 512.570 5.394 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000100156590 554233106 /nfs/dbraw/zinc/23/31/06/554233106.db2.gz KNBQURAAJIECEH-WYRWUVFZSA-N 0 2 563.050 6.295 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccccc1 ZINC000100192633 554245130 /nfs/dbraw/zinc/24/51/30/554245130.db2.gz JURKSPWRDTZDSJ-YBFXNURJSA-N 0 2 588.785 5.199 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000100192923 554245440 /nfs/dbraw/zinc/24/54/40/554245440.db2.gz NSPLPNLSMMLQRY-ZVHZXABRSA-N 0 2 618.427 6.007 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100193085 554245476 /nfs/dbraw/zinc/24/54/76/554245476.db2.gz BFEAYMKVNLOGMJ-FYJGNVAPSA-N 0 2 521.367 5.012 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccccc4)c(Br)c3)C2=O)cc1 ZINC000100192888 554245493 /nfs/dbraw/zinc/24/54/93/554245493.db2.gz FWWQUJNQVBBBJL-YBFXNURJSA-N 0 2 570.237 5.765 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4Cl)c(OC)c3)C2=O)cc1 ZINC000100193995 554245705 /nfs/dbraw/zinc/24/57/05/554245705.db2.gz OTCKZMNSNWBYNP-YBFXNURJSA-N 0 2 618.811 5.207 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C(C)C)cc4)C3=O)c1C)CCCC2 ZINC000100209892 554248681 /nfs/dbraw/zinc/24/86/81/554248681.db2.gz NKNWDZXFJMECFC-JLPGSUDCSA-N 0 2 559.688 6.001 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100229177 554254710 /nfs/dbraw/zinc/25/47/10/554254710.db2.gz OOBKTBOKGROLLO-CSYCHJTNSA-N 0 2 542.632 6.031 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100229196 554254719 /nfs/dbraw/zinc/25/47/19/554254719.db2.gz XRNNOJREDICYSQ-HOSHDJOUSA-N 0 2 542.632 6.031 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000100230228 554256080 /nfs/dbraw/zinc/25/60/80/554256080.db2.gz GRUQAFVGAQOQJP-HAHDFKILSA-N 0 2 534.996 5.480 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C2=O)c1 ZINC000038216494 554274371 /nfs/dbraw/zinc/27/43/71/554274371.db2.gz BCIXMTBWMGONBH-OFWBYEQRSA-N 0 2 537.619 7.935 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000100310615 554300584 /nfs/dbraw/zinc/30/05/84/554300584.db2.gz SAUVIWMOKJHWOD-MUFRIFMGSA-N 0 2 605.691 5.847 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100320276 554304802 /nfs/dbraw/zinc/30/48/02/554304802.db2.gz DDMQJYQPYGKZPX-NHDPSOOVSA-N 0 2 616.839 5.815 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000100345167 554329908 /nfs/dbraw/zinc/32/99/08/554329908.db2.gz HJYKBNNBYFCBKE-RGVLZGJSSA-N 0 2 618.811 5.207 50 10 KKCALN CCOc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c(O)c(I)c3)S2)cc1 ZINC000053358632 554344885 /nfs/dbraw/zinc/34/48/85/554344885.db2.gz MKWLCLLFDMHFHR-DHDCSXOGSA-N 0 2 545.196 5.240 50 10 KKCALN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N=CC1C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)N=C1C ZINC000059222182 554385890 /nfs/dbraw/zinc/38/58/90/554385890.db2.gz JWFHHNBOJPFQEU-MIXAMLLLSA-N 0 2 550.663 6.584 50 10 KKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000100727366 554457866 /nfs/dbraw/zinc/45/78/66/554457866.db2.gz NICQFJFTWROAPK-BVAGGSTKSA-N 0 2 530.238 8.401 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(Cl)cc4C)c4ccccc34)C2=O)cc1 ZINC000100975740 554546845 /nfs/dbraw/zinc/54/68/45/554546845.db2.gz KQUBDRYBVJZVGJ-UQQQWYQISA-N 0 2 528.008 5.911 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000100983096 554547905 /nfs/dbraw/zinc/54/79/05/554547905.db2.gz VZRMKLJWFIBXAR-ITYLOYPMSA-N 0 2 528.008 5.993 50 10 KKCALN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000101472540 554781797 /nfs/dbraw/zinc/78/17/97/554781797.db2.gz ZHUFWJOAKNSJCM-MLDLNWIHSA-N 0 2 528.388 5.817 50 10 KKCALN O=c1c(C=Nc2ccc(F)c(F)c2F)c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]n1-c1ccccc1 ZINC000103852292 571365407 /nfs/dbraw/zinc/36/54/07/571365407.db2.gz GVCCXDWTZONHPM-JLHYYAGUSA-N 0 2 507.255 6.066 50 10 KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 ZINC000108449956 571425026 /nfs/dbraw/zinc/42/50/26/571425026.db2.gz AVQVTLYSNYITLX-NRFANRHFSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN O=C1C[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449956 571425027 /nfs/dbraw/zinc/42/50/27/571425027.db2.gz AVQVTLYSNYITLX-NRFANRHFSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN COc1ccc(CCOc2cccc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c2)cc1 ZINC000108450853 571425489 /nfs/dbraw/zinc/42/54/89/571425489.db2.gz POLDDKJVOSBXRU-QFIPXVFZSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN COc1ccc(CCOc2cccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c2)cc1 ZINC000108450853 571425490 /nfs/dbraw/zinc/42/54/90/571425490.db2.gz POLDDKJVOSBXRU-QFIPXVFZSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)cc2)c(C(C)(C)CC)c1 ZINC000150395632 571476074 /nfs/dbraw/zinc/47/60/74/571476074.db2.gz YETRPNXXWMFMAX-OXTXTRGYSA-N 0 2 806.191 10.291 50 10 KKCALN COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000217602139 571601737 /nfs/dbraw/zinc/60/17/37/571601737.db2.gz HHJWNBIIERKBMK-OAQYLSRUSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000217602139 571601739 /nfs/dbraw/zinc/60/17/39/571601739.db2.gz HHJWNBIIERKBMK-OAQYLSRUSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN COC(=O)Cc1c(-c2ccc3ccccc3c2)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000604404132 1071269259 /nfs/dbraw/zinc/26/92/59/1071269259.db2.gz KBZWFIRGCWMBNV-UHFFFAOYSA-N 0 2 524.481 5.564 50 10 KKCALN COC(=O)Cc1c(-c2ccc3cc(OC)ccc3c2)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000604405652 1071272541 /nfs/dbraw/zinc/27/25/41/1071272541.db2.gz UCAWZOVCQIVRDZ-UHFFFAOYSA-N 0 2 554.507 5.573 50 10 KKCALN COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1 ZINC000001050217 551599751 /nfs/dbraw/zinc/59/97/51/551599751.db2.gz HAYAWZCGPORFKJ-UHFFFAOYSA-N 0 2 510.033 5.120 50 10 aggregator KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCOc2ccc(Cl)cc2)c2ccccc12 ZINC000001253789 551633020 /nfs/dbraw/zinc/63/30/20/551633020.db2.gz DPHSMIUCDXVYKJ-HAHDFKILSA-N 0 2 520.372 6.534 50 10 KKCALN CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)cc1 ZINC000001421583 551668615 /nfs/dbraw/zinc/66/86/15/551668615.db2.gz LMPUWTMQDCNGOQ-LFVJCYFKSA-N 0 2 511.003 5.258 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1Cl ZINC000002224962 551796723 /nfs/dbraw/zinc/79/67/23/551796723.db2.gz XTMYKHLWDLKNSR-ODLFYWEKSA-N 0 2 528.790 5.185 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002231889 551797748 /nfs/dbraw/zinc/79/77/48/551797748.db2.gz TUXHXQMMRBYEIG-JLPGSUDCSA-N 0 2 517.944 5.569 50 10 KKCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000002277175 551805624 /nfs/dbraw/zinc/80/56/24/551805624.db2.gz BXAODOVTPMYVHQ-HYARGMPZSA-N 0 2 547.352 5.801 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c1C)CCCC2 ZINC000002298958 551807439 /nfs/dbraw/zinc/80/74/39/551807439.db2.gz HIMBNPFMQMEXJC-PXLXIMEGSA-N 0 2 531.634 6.026 50 10 KKCALN Cc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c(C)c1 ZINC000002300060 551807817 /nfs/dbraw/zinc/80/78/17/551807817.db2.gz LKKYPBBKRVXFGS-JLPGSUDCSA-N 0 2 513.981 5.657 50 10 KKCALN COc1cc(C(=O)N[C@@H](c2ccccc2Cl)c2cc([N+](=O)[O-])c3cccnc3c2O)cc(OC)c1OC ZINC000002921361 552220787 /nfs/dbraw/zinc/22/07/87/552220787.db2.gz IOECJGFZLMIWFK-QFIPXVFZSA-N 0 2 523.929 5.047 50 10 KKCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O ZINC000006142942 552544534 /nfs/dbraw/zinc/54/45/34/552544534.db2.gz VOIXRUSNBUGMIJ-QHCPKHFHSA-N 0 2 545.535 5.666 50 10 KKCALN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C ZINC000008450760 553059049 /nfs/dbraw/zinc/05/90/49/553059049.db2.gz IHGNAJGCHBZDST-HDHBGBBSSA-N 0 2 507.635 5.756 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000008712151 553126191 /nfs/dbraw/zinc/12/61/91/553126191.db2.gz WFCGEFVNAZHHJZ-RQZCQDPDSA-N 0 2 519.743 6.031 50 10 KKCALN CCc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000008871932 553171947 /nfs/dbraw/zinc/17/19/47/553171947.db2.gz DUBYSBPHHBTQFA-NRFANRHFSA-N 0 2 523.529 5.075 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000008916164 553186556 /nfs/dbraw/zinc/18/65/56/553186556.db2.gz GCNBUBWEEDMDON-PXLXIMEGSA-N 0 2 520.969 5.090 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009075886 553207557 /nfs/dbraw/zinc/20/75/57/553207557.db2.gz OYHVRRACGRWTJZ-STZFKDTASA-N 0 2 518.400 6.225 50 10 KKCALN CCc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)c3ccccc32)cc1 ZINC000009076032 553207699 /nfs/dbraw/zinc/20/76/99/553207699.db2.gz QZXUEURICOEKRM-RRAHZORUSA-N 0 2 521.617 5.902 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009087151 553208514 /nfs/dbraw/zinc/20/85/14/553208514.db2.gz XZHWBSPIDOGRIP-XQNSMLJCSA-N 0 2 516.395 5.273 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1Cl ZINC000009453556 553266154 /nfs/dbraw/zinc/26/61/54/553266154.db2.gz ICKRMWPXAJNLDE-UUYOSTAYSA-N 0 2 514.925 5.226 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000009730543 553302126 /nfs/dbraw/zinc/30/21/26/553302126.db2.gz FQKKJJQVXWHWNZ-KQAYJTRBSA-N 0 2 518.997 5.978 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000009730544 553302131 /nfs/dbraw/zinc/30/21/31/553302131.db2.gz FQKKJJQVXWHWNZ-KQBNZFRXSA-N 0 2 518.997 5.978 50 10 KKCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013765987 553488936 /nfs/dbraw/zinc/48/89/36/553488936.db2.gz YLGAHUGFPWHMJL-QQXSKIMKSA-N 0 2 527.577 5.022 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000013893318 553494401 /nfs/dbraw/zinc/49/44/01/553494401.db2.gz DTNHCIMJWYKKBU-JAIQZWGSSA-N 0 2 511.361 5.556 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1 ZINC000013893987 553494406 /nfs/dbraw/zinc/49/44/06/553494406.db2.gz SUVCEJWSQPVDHZ-PXLXIMEGSA-N 0 2 507.886 5.213 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013899063 553495229 /nfs/dbraw/zinc/49/52/29/553495229.db2.gz OMNIQQWSYTZQMU-KQWNVCNZSA-N 0 2 520.969 5.171 50 10 KKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793140 553616688 /nfs/dbraw/zinc/61/66/88/553616688.db2.gz ZBOOKWWVUREDIY-GASCZTMLSA-N 0 2 511.924 6.189 50 10 KKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793140 553616691 /nfs/dbraw/zinc/61/66/91/553616691.db2.gz ZBOOKWWVUREDIY-GASCZTMLSA-N 0 2 511.924 6.189 50 10 KKCALN CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(C[NH+]2CCOCC2)c1[O-] ZINC000019791553 553616845 /nfs/dbraw/zinc/61/68/45/553616845.db2.gz MVWQUYRHXOVMQZ-UHFFFAOYSA-N 0 2 533.587 6.882 50 10 KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000095803230 553713679 /nfs/dbraw/zinc/71/36/79/553713679.db2.gz GKFRFXGNFWGAEB-GWKRNQSLSA-N 0 2 806.191 10.291 50 10 KKCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)CC1 ZINC000022451250 553742306 /nfs/dbraw/zinc/74/23/06/553742306.db2.gz NAOBZXUPMGUBDO-UHFFFAOYSA-N 0 2 527.337 5.210 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(Br)cc1O ZINC000097944511 553770114 /nfs/dbraw/zinc/77/01/14/553770114.db2.gz FZAPRLSXDAIJMC-LSHDLFTRSA-N 0 2 565.464 6.528 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1[C@H](C)CC ZINC000097957733 553847672 /nfs/dbraw/zinc/84/76/72/553847672.db2.gz DTXFBIOSOIWNOZ-VXCWRXKNSA-N 0 2 607.501 7.326 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCCOc1ccccc1 ZINC000097957721 553847761 /nfs/dbraw/zinc/84/77/61/553847761.db2.gz QIKFSJCFTZTMHO-JCMHNJIXSA-N 0 2 599.865 6.856 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000097957762 553848188 /nfs/dbraw/zinc/84/81/88/553848188.db2.gz MAOWWABHCSXQJY-XQNSMLJCSA-N 0 2 534.996 6.320 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000097957759 553848203 /nfs/dbraw/zinc/84/82/03/553848203.db2.gz DEEUQFNMCYCGCQ-MOSHPQCFSA-N 0 2 527.360 5.967 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C ZINC000097957839 553848772 /nfs/dbraw/zinc/84/87/72/553848772.db2.gz ZRCWGACZGFCHOH-FYJGNVAPSA-N 0 2 521.367 5.852 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1Cl ZINC000097957828 553848800 /nfs/dbraw/zinc/84/88/00/553848800.db2.gz VQVADAUDUQKMIQ-LDADJPATSA-N 0 2 606.256 6.729 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000097957869 553849010 /nfs/dbraw/zinc/84/90/10/553849010.db2.gz SIXGQYZVPJYTCF-HMAPJEAMSA-N 0 2 599.865 6.774 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000097957867 553849065 /nfs/dbraw/zinc/84/90/65/553849065.db2.gz XTXXHICOEMHDPP-JAIQZWGSSA-N 0 2 555.812 6.505 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000097957881 553849089 /nfs/dbraw/zinc/84/90/89/553849089.db2.gz OIJPKQAXDYZTFF-XQNSMLJCSA-N 0 2 579.447 6.429 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000097957902 553849445 /nfs/dbraw/zinc/84/94/45/553849445.db2.gz XVGLIVMECLBQCJ-HMAPJEAMSA-N 0 2 599.865 6.774 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000097957890 553849486 /nfs/dbraw/zinc/84/94/86/553849486.db2.gz WFXJHBNXZFHCKP-FYJGNVAPSA-N 0 2 555.414 6.583 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000097957911 553849542 /nfs/dbraw/zinc/84/95/42/553849542.db2.gz KCTFGNMMIPEPOP-LDADJPATSA-N 0 2 561.805 6.620 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000097957924 553849777 /nfs/dbraw/zinc/84/97/77/553849777.db2.gz PPNQEGBNCXMIII-JAIQZWGSSA-N 0 2 555.812 6.505 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cccc(OC)c1 ZINC000097957963 553850222 /nfs/dbraw/zinc/85/02/22/553850222.db2.gz LUOZAPVZVVZMPA-XKZIYDEJSA-N 0 2 615.864 6.474 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1cccc(C)c1 ZINC000097957964 553850233 /nfs/dbraw/zinc/85/02/33/553850233.db2.gz NHCVLUMMUFMJBM-HMAPJEAMSA-N 0 2 599.865 6.774 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000097958750 553857461 /nfs/dbraw/zinc/85/74/61/553857461.db2.gz ZCCMAIOLDHJZKI-AKGOGDBKSA-N 0 2 521.367 6.104 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000097958775 553857650 /nfs/dbraw/zinc/85/76/50/553857650.db2.gz TXDSOWWTTMNLKJ-HAHDFKILSA-N 0 2 613.892 7.164 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000097958804 553857689 /nfs/dbraw/zinc/85/76/89/553857689.db2.gz COKAOJGCIIIIFA-HAHDFKILSA-N 0 2 658.343 7.273 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000097958833 553857963 /nfs/dbraw/zinc/85/79/63/553857963.db2.gz LFQSZJSTEHSSML-LFVJCYFKSA-N 0 2 534.996 6.320 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000097958903 553858771 /nfs/dbraw/zinc/85/87/71/553858771.db2.gz LZPSESZUQDBANP-STZFKDTASA-N 0 2 541.387 6.357 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000097959215 553861710 /nfs/dbraw/zinc/86/17/10/553861710.db2.gz MEDNPRGDBDULAZ-HMAPJEAMSA-N 0 2 555.414 6.665 50 10 KKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Br ZINC000097959497 553864291 /nfs/dbraw/zinc/86/42/91/553864291.db2.gz SIMNUWALCDXBBG-SSDVNMTOSA-N 0 2 535.438 6.432 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000097960570 553872626 /nfs/dbraw/zinc/87/26/26/553872626.db2.gz JXYHMEWTFXNBTC-NDENLUEZSA-N 0 2 600.263 6.696 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000097960610 553873043 /nfs/dbraw/zinc/87/30/43/553873043.db2.gz XGJJRWNWKFQMAW-UWVJOHFNSA-N 0 2 669.153 8.003 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000097962624 553884550 /nfs/dbraw/zinc/88/45/50/553884550.db2.gz NMOZDKAAEHVTJD-USHMODERSA-N 0 2 667.357 8.843 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000097969021 553935851 /nfs/dbraw/zinc/93/58/51/553935851.db2.gz AOFNUNRSPLTCGO-XKZIYDEJSA-N 0 2 534.797 5.976 50 10 KKCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccccc2OCCc2ccccc2)CC(=O)O1 ZINC000097971867 553963638 /nfs/dbraw/zinc/96/36/38/553963638.db2.gz LIWGSLKTKCARAY-NRFANRHFSA-N 0 2 536.536 5.639 50 10 biogenic KKCALN COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971922 553963874 /nfs/dbraw/zinc/96/38/74/553963874.db2.gz CGTMJUJUGCWZOZ-JOCHJYFZSA-N 0 2 584.577 5.305 50 10 biogenic KKCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)CC(=O)O1 ZINC000097972032 553965351 /nfs/dbraw/zinc/96/53/51/553965351.db2.gz NQIOGLIHERFQSB-HSZRJFAPSA-N 0 2 578.573 5.574 50 10 biogenic KKCALN CC(C)(C)c1ccc(-c2nc3cc(NCc4cc(Cc5ccccc5)cc([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000036187705 554200317 /nfs/dbraw/zinc/20/03/17/554200317.db2.gz DWLFJYOQHDDLBF-UHFFFAOYSA-N 0 2 507.590 7.609 50 10 KKCALN Cc1ccc(OCCOc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000100143575 554229474 /nfs/dbraw/zinc/22/94/74/554229474.db2.gz IEEVWGPEQZQMPL-KQWNVCNZSA-N 0 2 535.394 5.190 50 10 KKCALN CCCCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000100164524 554235759 /nfs/dbraw/zinc/23/57/59/554235759.db2.gz APGGTAYFWXAXAE-ZHZULCJRSA-N 0 2 543.801 5.781 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000100192776 554245069 /nfs/dbraw/zinc/24/50/69/554245069.db2.gz OIRQRKQMICUXCM-QRVIBDJDSA-N 0 2 591.845 6.510 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100230181 554255749 /nfs/dbraw/zinc/25/57/49/554255749.db2.gz JMECHYKKUIONMU-HAHDFKILSA-N 0 2 579.447 5.589 50 10 KKCALN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)c2C)c1 ZINC000100253940 554263728 /nfs/dbraw/zinc/26/37/28/554263728.db2.gz XTQGKNRSPPKAGB-NDENLUEZSA-N 0 2 526.376 5.244 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100270500 554269168 /nfs/dbraw/zinc/26/91/68/554269168.db2.gz KPOPZNAJLUVQBG-HMAPJEAMSA-N 0 2 565.420 5.199 50 10 KKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c(O)c(Br)c1 ZINC000053226070 554330124 /nfs/dbraw/zinc/33/01/24/554330124.db2.gz KBOIWERPMSEKMQ-NYYWCZLTSA-N 0 2 544.981 5.186 50 10 KKCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1 ZINC000059104200 554379415 /nfs/dbraw/zinc/37/94/15/554379415.db2.gz AUQOKYPQLTUMTG-HMAPJEAMSA-N 0 2 507.974 6.052 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O ZINC000100535657 554412339 /nfs/dbraw/zinc/41/23/39/554412339.db2.gz WFDKEWKAHYMZHN-JCMHNJIXSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000100535657 554412341 /nfs/dbraw/zinc/41/23/41/554412341.db2.gz WFDKEWKAHYMZHN-JCMHNJIXSA-N 0 2 511.003 5.176 50 10 KKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000100731152 554459719 /nfs/dbraw/zinc/45/97/19/554459719.db2.gz XXBJCPKIUIVABD-YADARESESA-N 0 2 550.236 6.721 50 10 KKCALN Cc1cc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)ccc1Cl ZINC000100822116 554481252 /nfs/dbraw/zinc/48/12/52/554481252.db2.gz GBEDBZBQDGUTJM-FQEVSTJZSA-N 0 2 543.947 5.475 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(Cl)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000100954889 554538888 /nfs/dbraw/zinc/53/88/88/554538888.db2.gz LQSMVTWWZSKQKO-UQQQWYQISA-N 0 2 528.008 5.911 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4Cl)c4ccccc34)C2=O)cc1Cl ZINC000100984773 554548283 /nfs/dbraw/zinc/54/82/83/554548283.db2.gz XUESBTSSOOSNRC-STZFKDTASA-N 0 2 534.399 6.002 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000101124877 554644810 /nfs/dbraw/zinc/64/48/10/554644810.db2.gz ZHQVHQXBDKSYIG-LFVJCYFKSA-N 0 2 504.612 5.140 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000101124877 554644811 /nfs/dbraw/zinc/64/48/11/554644811.db2.gz ZHQVHQXBDKSYIG-LFVJCYFKSA-N 0 2 504.612 5.140 50 10 KKCALN Cc1[nH]n(-c2ccccc2C)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccccc3C)N=C2C)ccc1Cl ZINC000101140602 554653166 /nfs/dbraw/zinc/65/31/66/554653166.db2.gz PEWNSLROSFETIN-WPHIWBHXSA-N 0 2 539.039 6.394 50 10 KKCALN COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000101218109 554685292 /nfs/dbraw/zinc/68/52/92/554685292.db2.gz PSCOBZNLAHXYKZ-UHFFFAOYSA-N 0 2 595.055 6.465 50 10 KKCALN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000101582920 554800859 /nfs/dbraw/zinc/80/08/59/554800859.db2.gz AIDQXJNSPXGZQP-VCHYOVAHSA-N 0 2 576.325 6.983 50 10 KKCALN O=c1c(C=Nc2ccc(F)c(F)c2F)c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]n1-c1ccccc1 ZINC000103772114 555475580 /nfs/dbraw/zinc/47/55/80/555475580.db2.gz GVCCXDWTZONHPM-RAXLEYEMSA-N 0 2 507.255 6.066 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1OC ZINC000103814575 555482370 /nfs/dbraw/zinc/48/23/70/555482370.db2.gz QASWHYOBZDVTRP-LSHDLFTRSA-N 0 2 612.464 5.443 50 10 KKCALN COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449686 571424900 /nfs/dbraw/zinc/42/49/00/571424900.db2.gz KNCKQLRJNNLGGW-OAHLLOKOSA-N 0 2 534.904 5.032 50 10 biogenic KKCALN COC(=O)C[C@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108451058 571425498 /nfs/dbraw/zinc/42/54/98/571425498.db2.gz YBZUIXSTXIPNBJ-LJQANCHMSA-N 0 2 534.561 5.315 50 10 biogenic KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3cccc4ccccc43)cc2)c(C(C)(C)CC)c1 ZINC000150392273 571474426 /nfs/dbraw/zinc/47/44/26/571474426.db2.gz OBTOFLITCXQTEV-QLNADIGISA-N 0 2 826.225 11.435 50 10 KKCALN CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OCC)cc1 ZINC000150413741 571484989 /nfs/dbraw/zinc/48/49/89/571484989.db2.gz JWPLQCIBFGOCKO-OEAKJJBVSA-N 0 2 650.482 5.017 50 10 KKCALN COc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000001817058 551707883 /nfs/dbraw/zinc/70/78/83/551707883.db2.gz ZCWZHFKMIBMMMU-JLPGSUDCSA-N 0 2 515.953 5.253 50 10 KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002180289 551784963 /nfs/dbraw/zinc/78/49/63/551784963.db2.gz SATKWXZBHWHXEM-LICLKQGHSA-N 0 2 508.188 6.341 50 10 KKCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002207872 551793590 /nfs/dbraw/zinc/79/35/90/551793590.db2.gz JRQALHBHKBKYJO-XSFVSMFZSA-N 0 2 533.325 5.310 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 ZINC000002213158 551794433 /nfs/dbraw/zinc/79/44/33/551794433.db2.gz YOFCORNHWLYTME-XDHOZWIPSA-N 0 2 508.336 6.006 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000002212884 551794496 /nfs/dbraw/zinc/79/44/96/551794496.db2.gz OOFCPUDYZDNVLU-FIOICXDGSA-N 0 2 526.420 6.258 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCOc2ccccc2Cl)c2ccccc12 ZINC000002221876 551796295 /nfs/dbraw/zinc/79/62/95/551796295.db2.gz XPERGTWDLPXBTQ-QNGOZBTKSA-N 0 2 503.917 6.020 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000002224859 551796717 /nfs/dbraw/zinc/79/67/17/551796717.db2.gz QNSHRQKQPRCUQV-XQNSMLJCSA-N 0 2 529.980 5.439 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000002230540 551797567 /nfs/dbraw/zinc/79/75/67/551797567.db2.gz YHHPMMGPSDWMRK-JCMHNJIXSA-N 0 2 529.980 5.357 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000002248902 551800874 /nfs/dbraw/zinc/80/08/74/551800874.db2.gz GFMCYRAEMAYUJJ-NHDPSOOVSA-N 0 2 524.791 6.521 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000002268989 552085734 /nfs/dbraw/zinc/08/57/34/552085734.db2.gz HULWKWDCGRWYGL-QQXSKIMKSA-N 0 2 550.412 6.476 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)c1C)CCCC2 ZINC000002293810 552088933 /nfs/dbraw/zinc/08/89/33/552088933.db2.gz STLJGNYCVZTFBY-HZHRSRAPSA-N 0 2 545.661 5.699 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000004389222 552458522 /nfs/dbraw/zinc/45/85/22/552458522.db2.gz KITYCEFPRPAOIQ-HMAPJEAMSA-N 0 2 559.873 5.930 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000006075444 552527397 /nfs/dbraw/zinc/52/73/97/552527397.db2.gz XCVWUQBLQLEUMR-HYARGMPZSA-N 0 2 529.549 5.146 50 10 KKCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O ZINC000006214549 552570641 /nfs/dbraw/zinc/57/06/41/552570641.db2.gz LPHCXWMTSQGNSH-IBGZPJMESA-N 0 2 574.371 5.275 50 10 KKCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O ZINC000006214584 552570675 /nfs/dbraw/zinc/57/06/75/552570675.db2.gz LPHCXWMTSQGNSH-LJQANCHMSA-N 0 2 574.371 5.275 50 10 KKCALN COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)SC2=S)cc1 ZINC000006645191 552972193 /nfs/dbraw/zinc/97/21/93/552972193.db2.gz SLQPFCLOXWLZOH-RIYZIHGNSA-N 0 2 501.221 5.332 50 10 KKCALN Cc1nn(Cc2ccccc2)c(C)c1N=CC1C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)N=C1C ZINC000008721679 553129464 /nfs/dbraw/zinc/12/94/64/553129464.db2.gz UWTTUBVGRAMJJB-FSGOGVSDSA-N 0 2 519.693 6.735 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000008742855 553133517 /nfs/dbraw/zinc/13/35/17/553133517.db2.gz QOEWRWVZIRRRAI-YBEGLDIGSA-N 0 2 506.139 6.523 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000008935261 553193491 /nfs/dbraw/zinc/19/34/91/553193491.db2.gz LPPPTGYYRFQEQZ-KQWNVCNZSA-N 0 2 504.612 5.140 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000008935261 553193493 /nfs/dbraw/zinc/19/34/93/553193493.db2.gz LPPPTGYYRFQEQZ-KQWNVCNZSA-N 0 2 504.612 5.140 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc5ccccc5c4)c(OC)c3)C2=O)cc1 ZINC000008955256 553194348 /nfs/dbraw/zinc/19/43/48/553194348.db2.gz GIWSCQNKPKHYIF-PCLIKHOPSA-N 0 2 508.530 5.102 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000008959064 553194472 /nfs/dbraw/zinc/19/44/72/553194472.db2.gz QSQIBDRXEPKRII-JCMHNJIXSA-N 0 2 520.969 5.171 50 10 KKCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000008970773 553195152 /nfs/dbraw/zinc/19/51/52/553195152.db2.gz MFRBJAZNIFZNGY-HZHRSRAPSA-N 0 2 505.496 5.529 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009076275 553207693 /nfs/dbraw/zinc/20/76/93/553207693.db2.gz ADKWNZLGZCNGQO-OSWZSTQVSA-N 0 2 521.617 6.209 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000009425625 553259531 /nfs/dbraw/zinc/25/95/31/553259531.db2.gz YDPLKKHZFSVCLX-STZFKDTASA-N 0 2 520.969 5.090 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009428409 553260430 /nfs/dbraw/zinc/26/04/30/553260430.db2.gz CXFKIFMPBJHSLK-RMTSEHLMSA-N 0 2 521.617 6.290 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1 ZINC000009477667 553272452 /nfs/dbraw/zinc/27/24/52/553272452.db2.gz VDWYXTVHSWWKKB-GPXYMTOFSA-N 0 2 527.624 7.023 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000009678723 553295797 /nfs/dbraw/zinc/29/57/97/553295797.db2.gz VKZMMSFOARSKIF-FIKCODCVSA-N 0 2 518.997 5.978 50 10 KKCALN CC(=Nc1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000009720402 553300741 /nfs/dbraw/zinc/30/07/41/553300741.db2.gz HQAPCUQIKVATKE-XKZIYDEJSA-N 0 2 513.385 5.872 50 10 KKCALN CC(=Nc1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000009720402 553300744 /nfs/dbraw/zinc/30/07/44/553300744.db2.gz HQAPCUQIKVATKE-XKZIYDEJSA-N 0 2 513.385 5.872 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000013552813 553470837 /nfs/dbraw/zinc/47/08/37/553470837.db2.gz SUBHIALAVNEVCN-LICLKQGHSA-N 0 2 504.757 6.012 50 10 KKCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013564535 553472210 /nfs/dbraw/zinc/47/22/10/553472210.db2.gz QFOLCHDCWVUOMA-HDICACEKSA-N 0 2 525.523 6.586 50 10 KKCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013564535 553472212 /nfs/dbraw/zinc/47/22/12/553472212.db2.gz QFOLCHDCWVUOMA-HDICACEKSA-N 0 2 525.523 6.586 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cccc(C)c4C)c4ccccc34)C2=O)cc1 ZINC000013569983 553473664 /nfs/dbraw/zinc/47/36/64/553473664.db2.gz BJIUZUMNCGLRNN-ZXVVBBHZSA-N 0 2 521.617 5.956 50 10 KKCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl ZINC000013765444 553488952 /nfs/dbraw/zinc/48/89/52/553488952.db2.gz RGADZQICWYGLFF-UYRXBGFRSA-N 0 2 511.759 5.348 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O ZINC000018023697 553601890 /nfs/dbraw/zinc/60/18/90/553601890.db2.gz FFPIVVLRBQAXSJ-JCMHNJIXSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000018023697 553601891 /nfs/dbraw/zinc/60/18/91/553601891.db2.gz FFPIVVLRBQAXSJ-JCMHNJIXSA-N 0 2 511.003 5.176 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3Cl)C2=O)cc1Cl ZINC000020210261 553610379 /nfs/dbraw/zinc/61/03/79/553610379.db2.gz CVFCCZSBXWEMPY-DHDCSXOGSA-N 0 2 501.282 5.208 50 10 KKCALN [O-]c1c(Br)cc2oc3c(c2c1C1N(Cc2ccccc2O)CC[N@@H+]1Cc1ccccc1O)CCCC3 ZINC000019320468 553613055 /nfs/dbraw/zinc/61/30/55/553613055.db2.gz IIMBLGGESPILLF-UHFFFAOYSA-N 0 2 549.465 6.208 50 10 KKCALN [O-]c1c(Br)cc2oc3c(c2c1C1N(Cc2ccccc2O)CC[N@H+]1Cc1ccccc1O)CCCC3 ZINC000019320468 553613057 /nfs/dbraw/zinc/61/30/57/553613057.db2.gz IIMBLGGESPILLF-UHFFFAOYSA-N 0 2 549.465 6.208 50 10 KKCALN COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OCC(C)C ZINC000096116255 553726837 /nfs/dbraw/zinc/72/68/37/553726837.db2.gz PTXNBJSMSWJGIO-GOSISDBHSA-N 0 2 502.519 5.356 50 10 biogenic KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097957873 553849038 /nfs/dbraw/zinc/84/90/38/553849038.db2.gz XUPMUYMDWCHQTB-HMMYKYKNSA-N 0 2 541.387 6.357 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097957962 553849848 /nfs/dbraw/zinc/84/98/48/553849848.db2.gz SSZFMDYATSAQDR-RRAHZORUSA-N 0 2 589.088 7.751 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2c(I)cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957977 553850127 /nfs/dbraw/zinc/85/01/27/553850127.db2.gz HNOHAMOQSSMKAI-XHFXOGKZSA-N 0 2 719.370 7.540 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000097958028 553850405 /nfs/dbraw/zinc/85/04/05/553850405.db2.gz LPOCYCOTZZNDIW-NVMNQCDNSA-N 0 2 624.702 7.894 50 10 KKCALN COc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000097958043 553850875 /nfs/dbraw/zinc/85/08/75/553850875.db2.gz KBQIIDDJUDOUSM-JWGURIENSA-N 0 2 560.404 5.998 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000097958472 553854909 /nfs/dbraw/zinc/85/49/09/553854909.db2.gz CKELIRUGURWNPR-OEAKJJBVSA-N 0 2 613.892 7.083 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000097958483 553855235 /nfs/dbraw/zinc/85/52/35/553855235.db2.gz LNKJPGUEALVJPR-UDWIEESQSA-N 0 2 541.785 6.197 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000097958563 553855898 /nfs/dbraw/zinc/85/58/98/553855898.db2.gz ZSIQOGLKCLAKPW-PXLXIMEGSA-N 0 2 565.420 6.039 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000097958616 553856173 /nfs/dbraw/zinc/85/61/73/553856173.db2.gz LMWBVHOZZGIHDN-IWIPYMOSSA-N 0 2 557.400 6.697 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000097958658 553856449 /nfs/dbraw/zinc/85/64/49/553856449.db2.gz ATRXONJNFWQACY-ODLFYWEKSA-N 0 2 590.257 7.240 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000097958759 553857327 /nfs/dbraw/zinc/85/73/27/553857327.db2.gz SOHBSWOWDHTDPI-UNOMPAQXSA-N 0 2 541.785 6.197 50 10 KKCALN COc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097958815 553857930 /nfs/dbraw/zinc/85/79/30/553857930.db2.gz QTBFGQWODQFNNG-PGMHBOJBSA-N 0 2 537.366 5.422 50 10 KKCALN COc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000097958923 553859037 /nfs/dbraw/zinc/85/90/37/553859037.db2.gz AIGJAAXWWUMTCG-ZHZULCJRSA-N 0 2 581.419 5.739 50 10 KKCALN Cc1ccc(C)c(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097958973 553859375 /nfs/dbraw/zinc/85/93/75/553859375.db2.gz QMYNOXOGZYYYAT-XQNSMLJCSA-N 0 2 535.394 6.030 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1F ZINC000097959047 553860015 /nfs/dbraw/zinc/86/00/15/553860015.db2.gz ZGZVTRLQSDOPAA-ZDLGFXPLSA-N 0 2 559.775 6.336 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000097959120 553861088 /nfs/dbraw/zinc/86/10/88/553861088.db2.gz BUVVBJBFSQVFGY-CIAFOILYSA-N 0 2 525.388 6.786 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097959214 553861728 /nfs/dbraw/zinc/86/17/28/553861728.db2.gz WFXCRGCLCNUHEV-MOSHPQCFSA-N 0 2 541.387 6.275 50 10 KKCALN Cc1cc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2)ccc1Cl ZINC000097959223 553861951 /nfs/dbraw/zinc/86/19/51/553861951.db2.gz QSCGWBRLWNPPBJ-JCMHNJIXSA-N 0 2 555.812 6.375 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000097959251 553862098 /nfs/dbraw/zinc/86/20/98/553862098.db2.gz AFUGSJKOTSUBLI-JWGURIENSA-N 0 2 551.393 5.812 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097959258 553862347 /nfs/dbraw/zinc/86/23/47/553862347.db2.gz VSCNBXAIIQMYCP-STZFKDTASA-N 0 2 555.414 6.665 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097959433 553863635 /nfs/dbraw/zinc/86/36/35/553863635.db2.gz PBXMEZGGZBAQCW-XMHGGMMESA-N 0 2 527.360 5.967 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000097960518 553871879 /nfs/dbraw/zinc/87/18/79/553871879.db2.gz REYUZFLLTJRMCB-ODLFYWEKSA-N 0 2 635.106 7.060 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000097960543 553872304 /nfs/dbraw/zinc/87/23/04/553872304.db2.gz LVEOARJXJGPXKF-YVLHZVERSA-N 0 2 517.788 6.662 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000097960549 553872319 /nfs/dbraw/zinc/87/23/19/553872319.db2.gz BWFPWCOLEBKVDW-LJUMEUDFSA-N 0 2 570.693 7.617 50 10 KKCALN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000097960560 553872660 /nfs/dbraw/zinc/87/26/60/553872660.db2.gz SATUDUAOLKHNDF-VGOFMYFVSA-N 0 2 542.169 5.205 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000097960607 553873057 /nfs/dbraw/zinc/87/30/57/553873057.db2.gz KGKDPBZZKXUPSI-FYJGNVAPSA-N 0 2 553.400 6.131 50 10 KKCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960609 553873059 /nfs/dbraw/zinc/87/30/59/553873059.db2.gz SIOYQOMWLYKUNM-OVCLIPMQSA-N 0 2 547.770 6.082 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c1C)CCCC2 ZINC000097968471 553932818 /nfs/dbraw/zinc/93/28/18/553932818.db2.gz IFDLSGKPJQFEER-JCMHNJIXSA-N 0 2 531.634 5.390 50 10 KKCALN COc1c2c(cc(CCN(C)C(=S)NCc3ccccc3)c1C=C1C(=O)NC(=O)N(c3ccc(Cl)cc3)C1=O)OCO2 ZINC000097969033 553935819 /nfs/dbraw/zinc/93/58/19/553935819.db2.gz NGLGEKGMXHLJKY-HZHRSRAPSA-N 0 2 607.088 5.133 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100098953 554219519 /nfs/dbraw/zinc/21/95/19/554219519.db2.gz ODFIVKWYKIMEHP-JCMHNJIXSA-N 0 2 565.420 5.280 50 10 KKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000100115058 554222888 /nfs/dbraw/zinc/22/28/88/554222888.db2.gz WPCFCLKWEPFNMK-NDENLUEZSA-N 0 2 545.764 5.019 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(Br)c3)C2=O)cc1 ZINC000100137165 554227005 /nfs/dbraw/zinc/22/70/05/554227005.db2.gz IBQVIYWQLGGFJT-UDWIEESQSA-N 0 2 570.237 5.765 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000100156597 554233142 /nfs/dbraw/zinc/23/31/42/554233142.db2.gz KNBQURAAJIECEH-HBAFHOPNSA-N 0 2 563.050 6.295 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156672 554233201 /nfs/dbraw/zinc/23/32/01/554233201.db2.gz ARNLATMNDGMAMW-CQKAXJAZSA-N 0 2 544.604 5.342 50 10 KKCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(I)c(C)c3)c2C)C1=O ZINC000100205539 554248012 /nfs/dbraw/zinc/24/80/12/554248012.db2.gz HEKNVDGMDMYZGZ-KGENOOAVSA-N 0 2 553.400 5.236 50 10 KKCALN CCOC(=O)c1c(N=CC2C(=O)N(c3ccc(I)cc3)N=C2C)sc2c1CCCC2 ZINC000100209374 554248617 /nfs/dbraw/zinc/24/86/17/554248617.db2.gz MAIMFTYGEKUQIW-SFQUDFHCSA-N 0 2 535.407 5.127 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000100226376 554253343 /nfs/dbraw/zinc/25/33/43/554253343.db2.gz AZMFYYNXVOYKME-MTJSOVHGSA-N 0 2 525.388 5.946 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100230123 554255829 /nfs/dbraw/zinc/25/58/29/554255829.db2.gz UWZSKCUXVAPDAN-IWIPYMOSSA-N 0 2 593.474 5.897 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCCOc4ccc(C)c(C)c4)c(OC)c3)C2=O)cc1 ZINC000100270769 554269396 /nfs/dbraw/zinc/26/93/96/554269396.db2.gz XPLLSAYSABHSEG-UCQKPKSFSA-N 0 2 595.446 5.207 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100320318 554304808 /nfs/dbraw/zinc/30/48/08/554304808.db2.gz DPMSDXHIWAUNGL-JLPGSUDCSA-N 0 2 607.501 6.188 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000100345200 554329875 /nfs/dbraw/zinc/32/98/75/554329875.db2.gz MHVPUGYIBZNZSJ-RGVLZGJSSA-N 0 2 527.360 5.256 50 10 KKCALN O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc21 ZINC000101058660 554569904 /nfs/dbraw/zinc/56/99/04/554569904.db2.gz YHJBEIMCBDBGHJ-UHFFFAOYSA-N 0 2 602.717 5.923 50 10 KKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101114159 554642638 /nfs/dbraw/zinc/64/26/38/554642638.db2.gz UFTUCAPRSXSHQT-XNTDXEJSSA-N 0 2 542.857 5.623 50 10 KKCALN Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=[NH+]c1cccc(=NC=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)[nH]1 ZINC000101148369 554656559 /nfs/dbraw/zinc/65/65/59/554656559.db2.gz BLNZDKWAQJEFFN-HOFJZWJUSA-N 0 2 546.418 5.825 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000101237476 554691992 /nfs/dbraw/zinc/69/19/92/554691992.db2.gz FMINSAPOLNZCHM-FYJGNVAPSA-N 0 2 566.364 5.001 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(SCc2ccc(Cl)cc2)o1 ZINC000101488518 554785575 /nfs/dbraw/zinc/78/55/75/554785575.db2.gz INPMULBRWHYMEV-WQRHYEAKSA-N 0 2 517.788 5.654 50 10 KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1 ZINC000101938582 554852195 /nfs/dbraw/zinc/85/21/95/554852195.db2.gz KGFDWRDQTYASNX-YBEGLDIGSA-N 0 2 548.271 5.630 50 10 KKCALN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000102088510 554877017 /nfs/dbraw/zinc/87/70/17/554877017.db2.gz KSGJPHCSDGFVTG-DYBLOJMWSA-N 0 2 544.309 6.654 50 10 KKCALN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C ZINC000103128734 555296990 /nfs/dbraw/zinc/29/69/90/555296990.db2.gz IHGNAJGCHBZDST-TYEXHSTGSA-N 0 2 507.635 5.756 50 10 KKCALN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C ZINC000103128731 555296995 /nfs/dbraw/zinc/29/69/95/555296995.db2.gz IHGNAJGCHBZDST-RBLCMCIGSA-N 0 2 507.635 5.756 50 10 KKCALN COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448499 571424214 /nfs/dbraw/zinc/42/42/14/571424214.db2.gz FYYULDKXGGMKEA-LJQANCHMSA-N 0 2 560.643 6.572 50 10 biogenic KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc(OCc3ccccc3)c1)CC(=O)O2 ZINC000108450718 571425269 /nfs/dbraw/zinc/42/52/69/571425269.db2.gz DDXLWXXKYIOFND-FQEVSTJZSA-N 0 2 538.508 5.302 50 10 biogenic KKCALN O=C1C[C@@H](c2cccc(OCc3ccccc3)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108450718 571425271 /nfs/dbraw/zinc/42/52/71/571425271.db2.gz DDXLWXXKYIOFND-FQEVSTJZSA-N 0 2 538.508 5.302 50 10 biogenic KKCALN CC(C)(C)c1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(C(C)(C)C)c1O ZINC000108450533 571425380 /nfs/dbraw/zinc/42/53/80/571425380.db2.gz SLUFWZNJHDLUDB-INIZCTEOSA-N 0 2 560.599 6.024 50 10 biogenic KKCALN CC(C)(C)c1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(C(C)(C)C)c1O ZINC000108450533 571425381 /nfs/dbraw/zinc/42/53/81/571425381.db2.gz SLUFWZNJHDLUDB-INIZCTEOSA-N 0 2 560.599 6.024 50 10 biogenic KKCALN CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(I)cc4)c(Br)c3)C2=O)cc1 ZINC000150378231 571466614 /nfs/dbraw/zinc/46/66/14/571466614.db2.gz WSWGUKIWUWKEJN-HMAPJEAMSA-N 0 2 659.318 6.597 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)c1 ZINC000150384471 571468330 /nfs/dbraw/zinc/46/83/30/571468330.db2.gz GPCXCCHFRVTSFJ-RGVLZGJSSA-N 0 2 678.264 5.758 50 10 KKCALN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@H]1C(=O)N(c2ccccc2)N=C1C ZINC000252427846 572260489 /nfs/dbraw/zinc/26/04/89/572260489.db2.gz IHGNAJGCHBZDST-HHHXNRCGSA-N 0 2 507.635 5.756 50 10 KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000254520502 572302932 /nfs/dbraw/zinc/30/29/32/572302932.db2.gz GKFRFXGNFWGAEB-PGUFJCEWSA-N 0 2 806.191 10.291 50 10 KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccc(OCCc3ccc4c(c3)CCO4)cc1)CC(=O)O2 ZINC000217786739 1071292678 /nfs/dbraw/zinc/29/26/78/1071292678.db2.gz LBMMFSKGSSXHGA-QFIPXVFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN O=C1C[C@@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217786739 1071292689 /nfs/dbraw/zinc/29/26/89/1071292689.db2.gz LBMMFSKGSSXHGA-QFIPXVFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000015723803 1072897090 /nfs/dbraw/zinc/89/70/90/1072897090.db2.gz NRGZCPBGNABZAB-LICLKQGHSA-N 0 2 512.272 5.133 50 10 KKCALN O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000000652746 551512999 /nfs/dbraw/zinc/51/29/99/551512999.db2.gz IFOPAICGNIQZJM-UHFFFAOYSA-N 0 2 513.815 5.705 50 10 KKCALN COc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000001197856 551623056 /nfs/dbraw/zinc/62/30/56/551623056.db2.gz NDWNLZAHOHUNKC-WOJGMQOQSA-N 0 2 522.941 5.452 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000002224751 551796699 /nfs/dbraw/zinc/79/66/99/551796699.db2.gz MVNRBZRZVCHELX-JLPGSUDCSA-N 0 2 528.008 6.047 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000002244408 551799356 /nfs/dbraw/zinc/79/93/56/551799356.db2.gz LMKFBTKGGPJHOS-BKUYFWCQSA-N 0 2 500.898 5.758 50 10 KKCALN Cc1cc(C)cc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000002223715 552081725 /nfs/dbraw/zinc/08/17/25/552081725.db2.gz HDSFDGPIKAAZQT-ONUIUJJFSA-N 0 2 511.553 5.533 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000004209045 552449285 /nfs/dbraw/zinc/44/92/85/552449285.db2.gz DTDSQYZREPAMAY-AWQFTUOYSA-N 0 2 651.284 7.309 50 10 KKCALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000006065431 552521351 /nfs/dbraw/zinc/52/13/51/552521351.db2.gz ARVKCAANECQVGA-HZHRSRAPSA-N 0 2 539.455 5.585 50 10 KKCALN CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(Br)cc4)c3=O)cc2)cc1 ZINC000006065423 552521377 /nfs/dbraw/zinc/52/13/77/552521377.db2.gz CGBQGMVSWKARQA-LFVJCYFKSA-N 0 2 555.454 5.367 50 10 KKCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O ZINC000006142943 552544512 /nfs/dbraw/zinc/54/45/12/552544512.db2.gz VOIXRUSNBUGMIJ-HSZRJFAPSA-N 0 2 545.535 5.666 50 10 KKCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O ZINC000006214586 552570661 /nfs/dbraw/zinc/57/06/61/552570661.db2.gz HZZFRVCNZJGCBV-LJQANCHMSA-N 0 2 529.920 5.166 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C(C)(C)C)cc4)C3=O)c1C)CCCC2 ZINC000008712080 553126207 /nfs/dbraw/zinc/12/62/07/553126207.db2.gz VAVJPIABUCQYHU-ULJHMMPZSA-N 0 2 573.715 6.175 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000008744558 553134219 /nfs/dbraw/zinc/13/42/19/553134219.db2.gz CHCBKVKAMQAIBB-PTFSYIGCSA-N 0 2 512.009 7.363 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000008915094 553186117 /nfs/dbraw/zinc/18/61/17/553186117.db2.gz SMIFZZYBCIWNLO-ZXVVBBHZSA-N 0 2 507.590 5.852 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000008927729 553192135 /nfs/dbraw/zinc/19/21/35/553192135.db2.gz PVENTLGKGMUWOD-LPYMAVHISA-N 0 2 500.898 5.122 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1 ZINC000008997687 553197909 /nfs/dbraw/zinc/19/79/09/553197909.db2.gz UNFWYLQMFOXJQK-HYARGMPZSA-N 0 2 518.400 7.066 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009075975 553207444 /nfs/dbraw/zinc/20/74/44/553207444.db2.gz NHSYQJXQYKDROL-DCLYXHRQSA-N 0 2 521.617 6.209 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccc(C(C)(C)C)cc3)C2=O)cc1 ZINC000013940310 553496199 /nfs/dbraw/zinc/49/61/99/553496199.db2.gz VRIWDPCNOIOYJY-NCELDCMTSA-N 0 2 514.578 5.117 50 10 KKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000016973666 553585770 /nfs/dbraw/zinc/58/57/70/553585770.db2.gz YLGAHUGFPWHMJL-WGOQTCKBSA-N 0 2 527.577 5.227 50 10 KKCALN COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OCC(C)C ZINC000096116254 553726890 /nfs/dbraw/zinc/72/68/90/553726890.db2.gz PTXNBJSMSWJGIO-SFHVURJKSA-N 0 2 502.519 5.356 50 10 biogenic KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000097957819 553848831 /nfs/dbraw/zinc/84/88/31/553848831.db2.gz WIXLBWMAZALKKN-JLPGSUDCSA-N 0 2 534.996 6.320 50 10 KKCALN COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957887 553849464 /nfs/dbraw/zinc/84/94/64/553849464.db2.gz RCLSYUNMAXDMDQ-PXLXIMEGSA-N 0 2 567.392 5.431 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000097957943 553849789 /nfs/dbraw/zinc/84/97/89/553849789.db2.gz BKKRLTYVDZQULY-HYARGMPZSA-N 0 2 615.864 6.474 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000097958015 553850554 /nfs/dbraw/zinc/85/05/54/553850554.db2.gz FPRYYDMGOBFZPN-OYKKKHCWSA-N 0 2 605.872 7.740 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000097958469 553854831 /nfs/dbraw/zinc/85/48/31/553854831.db2.gz HAZYXJNZJFCQGP-CQKAXJAZSA-N 0 2 607.501 7.326 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000097958838 553858067 /nfs/dbraw/zinc/85/80/67/553858067.db2.gz CSURWIHFPYDSMC-CIAFOILYSA-N 0 2 569.839 6.895 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000097958859 553858323 /nfs/dbraw/zinc/85/83/23/553858323.db2.gz AEPVLMJFXYTGPR-JAIQZWGSSA-N 0 2 555.812 6.505 50 10 KKCALN COc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000097958940 553859018 /nfs/dbraw/zinc/85/90/18/553859018.db2.gz JJHCKNHGCMLUGS-HKWRFOASSA-N 0 2 567.392 5.431 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000097958926 553859050 /nfs/dbraw/zinc/85/90/50/553859050.db2.gz BBORBKJQBUWEQW-KQWNVCNZSA-N 0 2 565.420 6.121 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097958965 553859392 /nfs/dbraw/zinc/85/93/92/553859392.db2.gz NADQYLWBDWNSSI-XKZIYDEJSA-N 0 2 599.865 6.692 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1OC ZINC000097959027 553859993 /nfs/dbraw/zinc/85/99/93/553859993.db2.gz AGZQBJHFVVDZHG-PGMHBOJBSA-N 0 2 581.419 5.821 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097959137 553861148 /nfs/dbraw/zinc/86/11/48/553861148.db2.gz RBCVAHHLWGLEOQ-PXLXIMEGSA-N 0 2 585.838 6.466 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(OC)cc1 ZINC000097959217 553861722 /nfs/dbraw/zinc/86/17/22/553861722.db2.gz MUNSGIDWTYGYEY-HYARGMPZSA-N 0 2 615.864 6.474 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959222 553861989 /nfs/dbraw/zinc/86/19/89/553861989.db2.gz UKWMGCKUPOVXCI-MOSHPQCFSA-N 0 2 571.811 6.076 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097959233 553862074 /nfs/dbraw/zinc/86/20/74/553862074.db2.gz DJTPBVSGXFLSAF-STZFKDTASA-N 0 2 599.865 6.774 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959464 553863953 /nfs/dbraw/zinc/86/39/53/553863953.db2.gz JFRDFMJMWPVWIJ-MOSHPQCFSA-N 0 2 616.262 6.185 50 10 KKCALN O=C1N=C(Nc2cccc(Br)c2)SC1=Cc1cc(Br)c(O)c(I)c1 ZINC000097960408 553871287 /nfs/dbraw/zinc/87/12/87/553871287.db2.gz MHBADCSWYVNOOM-MLPAPPSSSA-N 0 2 580.039 5.604 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(I)c1OCc1ccc2ccccc2c1 ZINC000097960528 553871986 /nfs/dbraw/zinc/87/19/86/553871986.db2.gz VVDJBTIXDCFKMS-OYKKKHCWSA-N 0 2 711.350 8.000 50 10 KKCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000097960546 553872285 /nfs/dbraw/zinc/87/22/85/553872285.db2.gz HNBANFFCKHJOHK-BOPFTXTBSA-N 0 2 531.815 6.916 50 10 KKCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000097960545 553872296 /nfs/dbraw/zinc/87/22/96/553872296.db2.gz CHGKNMCAOASUBQ-YBEGLDIGSA-N 0 2 517.788 6.662 50 10 KKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c(O)c(I)c1 ZINC000097960621 553873041 /nfs/dbraw/zinc/87/30/41/553873041.db2.gz PNSZPAVXPNVVQK-NYYWCZLTSA-N 0 2 591.981 5.029 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)o1 ZINC000097960602 553873045 /nfs/dbraw/zinc/87/30/45/553873045.db2.gz CFTQTGVBCFQBIH-WGARJPEWSA-N 0 2 559.087 8.059 50 10 KKCALN CC[C@@H](C)c1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000097966938 553912337 /nfs/dbraw/zinc/91/23/37/553912337.db2.gz WRXQERFQNLYBML-XAUWAZNKSA-N 0 2 539.607 6.634 50 10 KKCALN CC[C@H](C)c1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000097967171 553914789 /nfs/dbraw/zinc/91/47/89/553914789.db2.gz XLLIGYYTMPVBMT-UHSZJLINSA-N 0 2 542.035 7.394 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1Cl ZINC000033354767 553931282 /nfs/dbraw/zinc/93/12/82/553931282.db2.gz WLCRZVDRPJDLCN-KYGWZODQSA-N 0 2 567.093 7.011 50 10 KKCALN COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971896 553963884 /nfs/dbraw/zinc/96/38/84/553963884.db2.gz XEWFAMJXWNYOEP-HSZRJFAPSA-N 0 2 614.603 5.313 50 10 biogenic KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000033716766 553969786 /nfs/dbraw/zinc/96/97/86/553969786.db2.gz CCNLGRNFUMNMJE-YBEGLDIGSA-N 0 2 508.188 6.341 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000100031455 554185926 /nfs/dbraw/zinc/18/59/26/554185926.db2.gz YZHFWQYHQJBERD-HYARGMPZSA-N 0 2 545.846 5.622 50 10 KKCALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000100149023 554230949 /nfs/dbraw/zinc/23/09/49/554230949.db2.gz CDPRCQAMACIISL-UXBLZVDNSA-N 0 2 539.442 6.285 50 10 KKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=Nc1ncc(Br)cc1Br ZINC000100149023 554230950 /nfs/dbraw/zinc/23/09/50/554230950.db2.gz CDPRCQAMACIISL-UXBLZVDNSA-N 0 2 539.442 6.285 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156678 554233163 /nfs/dbraw/zinc/23/31/63/554233163.db2.gz ARNLATMNDGMAMW-XGDNCFSYSA-N 0 2 544.604 5.342 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(Br)c3)C2=O)c1 ZINC000100192564 554245137 /nfs/dbraw/zinc/24/51/37/554245137.db2.gz XRRRZQCCNAAIEK-CIAFOILYSA-N 0 2 584.264 6.074 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100230141 554255700 /nfs/dbraw/zinc/25/57/00/554255700.db2.gz BIXPAAPRYQGFED-JCMHNJIXSA-N 0 2 565.420 5.280 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100230322 554256228 /nfs/dbraw/zinc/25/62/28/554256228.db2.gz XUTZFCGUOMIBHZ-IWIPYMOSSA-N 0 2 609.473 5.597 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100270501 554269206 /nfs/dbraw/zinc/26/92/06/554269206.db2.gz ZMTAPQYDHUHGOD-UCQKPKSFSA-N 0 2 579.447 5.507 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)c(OC)c3)C2=O)cc1 ZINC000100270720 554269412 /nfs/dbraw/zinc/26/94/12/554269412.db2.gz WCOXRCOQGCHIGK-BWAHOGKJSA-N 0 2 544.604 5.126 50 10 KKCALN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1-c1nnc(SCc2ccccc2Cl)[nH]c1=O ZINC000100792007 554473345 /nfs/dbraw/zinc/47/33/45/554473345.db2.gz NAXKKYJILXKMAI-RCCKNPSSSA-N 0 2 529.025 5.908 50 10 KKCALN Cc1cc(C)cc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000100987887 554548905 /nfs/dbraw/zinc/54/89/05/554548905.db2.gz OMASWJKLOIZILH-MYYYXRDXSA-N 0 2 528.008 5.965 50 10 KKCALN CC(=Nc1cc(Cl)ccc1Oc1ccccc1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000101495380 554786892 /nfs/dbraw/zinc/78/68/92/554786892.db2.gz PBGQRAGSBNSKFW-CEUNXORHSA-N 0 2 617.583 9.276 50 10 KKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000104169258 571375880 /nfs/dbraw/zinc/37/58/80/571375880.db2.gz NICQFJFTWROAPK-JYFHCDHNSA-N 0 2 530.238 8.401 50 10 KKCALN CC(C)c1ccc(COc2cccc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c2)cc1 ZINC000108449458 571424722 /nfs/dbraw/zinc/42/47/22/571424722.db2.gz WGBFTHIHHTWIGP-QHCPKHFHSA-N 0 2 580.589 6.426 50 10 biogenic KKCALN CC(C)c1ccc(COc2cccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c2)cc1 ZINC000108449458 571424723 /nfs/dbraw/zinc/42/47/23/571424723.db2.gz WGBFTHIHHTWIGP-QHCPKHFHSA-N 0 2 580.589 6.426 50 10 biogenic KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000108449614 571424795 /nfs/dbraw/zinc/42/47/95/571424795.db2.gz FRKHYDRDRJDJCM-JOCHJYFZSA-N 0 2 610.615 6.434 50 10 biogenic KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000108449614 571424797 /nfs/dbraw/zinc/42/47/97/571424797.db2.gz FRKHYDRDRJDJCM-JOCHJYFZSA-N 0 2 610.615 6.434 50 10 biogenic KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc(OCc3ccccc3)c1)CC(=O)O2 ZINC000108450721 571425302 /nfs/dbraw/zinc/42/53/02/571425302.db2.gz DDXLWXXKYIOFND-HXUWFJFHSA-N 0 2 538.508 5.302 50 10 biogenic KKCALN O=C1C[C@H](c2cccc(OCc3ccccc3)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108450721 571425304 /nfs/dbraw/zinc/42/53/04/571425304.db2.gz DDXLWXXKYIOFND-HXUWFJFHSA-N 0 2 538.508 5.302 50 10 biogenic KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000108451304 571425605 /nfs/dbraw/zinc/42/56/05/571425605.db2.gz XLRHKPTXMXNAGC-OAQYLSRUSA-N 0 2 624.598 5.288 50 10 biogenic KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000108451304 571425606 /nfs/dbraw/zinc/42/56/06/571425606.db2.gz XLRHKPTXMXNAGC-OAQYLSRUSA-N 0 2 624.598 5.288 50 10 biogenic KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccccc1 ZINC000108451557 571425752 /nfs/dbraw/zinc/42/57/52/571425752.db2.gz HOVSAMZKDZJTSH-LJQANCHMSA-N 0 2 568.534 5.311 50 10 biogenic KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCc1ccccc1 ZINC000108451557 571425753 /nfs/dbraw/zinc/42/57/53/571425753.db2.gz HOVSAMZKDZJTSH-LJQANCHMSA-N 0 2 568.534 5.311 50 10 biogenic KKCALN COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108451538 571425851 /nfs/dbraw/zinc/42/58/51/571425851.db2.gz IBIZKNUAUUSVCQ-OAQYLSRUSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000108451538 571425852 /nfs/dbraw/zinc/42/58/52/571425852.db2.gz IBIZKNUAUUSVCQ-OAQYLSRUSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN CCOC(=O)C1=C(C(=O)OCC)SC(=C2c3cc(OCC)ccc3N(C(=O)CN3C(=O)c4ccccc4C3=O)C(C)(C)C2=S)S1 ZINC000150440793 571498227 /nfs/dbraw/zinc/49/82/27/571498227.db2.gz HSVBVVYGSQUAQP-UHFFFAOYSA-N 0 2 666.799 5.363 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000150481416 571512606 /nfs/dbraw/zinc/51/26/06/571512606.db2.gz WTMZYVCAQXLSMD-CCVNUDIWSA-N 0 2 641.562 7.171 50 10 KKCALN COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653434 571526094 /nfs/dbraw/zinc/52/60/94/571526094.db2.gz GUELXRCPQPFYIP-JOCHJYFZSA-N 0 2 644.629 5.322 50 10 biogenic KKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000248138841 572255128 /nfs/dbraw/zinc/25/51/28/572255128.db2.gz QDSFERZTSUQDTI-CYFREDJKSA-N 0 2 505.785 6.612 50 10 KKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000248244036 572256981 /nfs/dbraw/zinc/25/69/81/572256981.db2.gz KQZBLPIXJVSYRH-OFNKIYASSA-N 0 2 510.204 7.257 50 10 KKCALN COC(=O)Cc1c(-c2ccc(-c3ccccc3)cc2)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000604405264 1071272658 /nfs/dbraw/zinc/27/26/58/1071272658.db2.gz QCNBRHYNYBAUNU-UHFFFAOYSA-N 0 2 550.519 6.078 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000000667142 551517982 /nfs/dbraw/zinc/51/79/82/551517982.db2.gz VTOFDECSTKWALE-RGVLZGJSSA-N 0 2 511.361 5.556 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(Sc4ccc(C)cc4)o3)C2=O)c(OC)c1 ZINC000001104651 551609474 /nfs/dbraw/zinc/60/94/74/551609474.db2.gz LZJYSMKCHVSBFW-LICLKQGHSA-N 0 2 543.395 6.026 50 10 KKCALN COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)SC2=S)cc1 ZINC000001206673 551624812 /nfs/dbraw/zinc/62/48/12/551624812.db2.gz SLQPFCLOXWLZOH-ZSOIEALJSA-N 0 2 501.221 5.332 50 10 KKCALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000002303475 551808453 /nfs/dbraw/zinc/80/84/53/551808453.db2.gz BGRJKECDASWCFE-BUVRLJJBSA-N 0 2 528.406 5.940 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1 ZINC000002309049 551809029 /nfs/dbraw/zinc/80/90/29/551809029.db2.gz QITRBMLCFHYLHH-WOJGMQOQSA-N 0 2 510.300 5.741 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000002233654 552082373 /nfs/dbraw/zinc/08/23/73/552082373.db2.gz OJVDBEHXVQMDLC-LGUFXXKBSA-N 0 2 507.590 5.852 50 10 KKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000002285450 552087496 /nfs/dbraw/zinc/08/74/96/552087496.db2.gz BEUIWNUPVOXBJX-HAHDFKILSA-N 0 2 514.379 5.676 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c1C)CCCC2 ZINC000002295182 552089194 /nfs/dbraw/zinc/08/91/94/552089194.db2.gz IFDLSGKPJQFEER-PXLXIMEGSA-N 0 2 531.634 5.186 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000002777242 552187710 /nfs/dbraw/zinc/18/77/10/552187710.db2.gz FSAAUBHGDAYVHM-AFUMVMLFSA-N 0 2 585.454 6.473 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)cc1 ZINC000006136616 552542462 /nfs/dbraw/zinc/54/24/62/552542462.db2.gz JLYJLMYBWSXNAX-ZTKZIYFRSA-N 0 2 584.588 6.395 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000008436970 553031114 /nfs/dbraw/zinc/03/11/14/553031114.db2.gz CKWMDQTVQKPGEN-BRJLIKDPSA-N 0 2 637.983 7.981 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000008712150 553126196 /nfs/dbraw/zinc/12/61/96/553126196.db2.gz SCYJZDZIABYRNB-GIJQJNRQSA-N 0 2 519.743 6.031 50 10 KKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000008751373 553135474 /nfs/dbraw/zinc/13/54/74/553135474.db2.gz FGIMHKXZGNYYMM-CCVNUDIWSA-N 0 2 520.633 5.623 50 10 KKCALN CC[C@H](C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000008766915 553139423 /nfs/dbraw/zinc/13/94/23/553139423.db2.gz FDBJGAIOFFNWNY-RPNTZMPASA-N 0 2 522.001 5.613 50 10 KKCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)ccc1Br ZINC000008860931 553170341 /nfs/dbraw/zinc/17/03/41/553170341.db2.gz BDOXNEXLOPPNJA-GZTJUZNOSA-N 0 2 513.432 5.725 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000008952357 553193947 /nfs/dbraw/zinc/19/39/47/553193947.db2.gz UPEYNIZEZRKACC-KQWNVCNZSA-N 0 2 520.969 5.171 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000008993759 553197017 /nfs/dbraw/zinc/19/70/17/553197017.db2.gz FGJPPDIFYBMYID-JAIQZWGSSA-N 0 2 511.361 5.556 50 10 KKCALN Cc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1C ZINC000009076251 553207677 /nfs/dbraw/zinc/20/76/77/553207677.db2.gz XSXDRVKFKQPLSY-ONUIUJJFSA-N 0 2 511.553 5.533 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4c(C)cccc4C)c4ccccc34)C2=O)cc1 ZINC000009076538 553207976 /nfs/dbraw/zinc/20/79/76/553207976.db2.gz CXXGNJUOASELBU-ITYLOYPMSA-N 0 2 507.590 5.566 50 10 KKCALN CC[C@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000009122296 553212092 /nfs/dbraw/zinc/21/20/92/553212092.db2.gz FDBJGAIOFFNWNY-PAJXCOJRSA-N 0 2 522.001 5.409 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000009428535 553260575 /nfs/dbraw/zinc/26/05/75/553260575.db2.gz SUBHIALAVNEVCN-YVLHZVERSA-N 0 2 504.757 5.172 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C)cc4C)c4ccccc34)C2=O)cc1 ZINC000009461661 553267792 /nfs/dbraw/zinc/26/77/92/553267792.db2.gz DMSATVAIMLWCDT-ITYLOYPMSA-N 0 2 507.590 5.566 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1 ZINC000009477665 553272486 /nfs/dbraw/zinc/27/24/86/553272486.db2.gz VDWYXTVHSWWKKB-XRURVCPUSA-N 0 2 527.624 7.023 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Cl)c1O ZINC000012464326 553367489 /nfs/dbraw/zinc/36/74/89/553367489.db2.gz BGKYSXVZFCZNBF-LSHDLFTRSA-N 0 2 521.013 5.579 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000013940486 553496290 /nfs/dbraw/zinc/49/62/90/553496290.db2.gz PUQHDSJCMGOOQI-KQWNVCNZSA-N 0 2 520.969 5.171 50 10 KKCALN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)o1 ZINC000015723298 553535291 /nfs/dbraw/zinc/53/52/91/553535291.db2.gz KNDMVOIAXKEHTQ-GZTJUZNOSA-N 0 2 512.272 5.133 50 10 KKCALN O=[N+]([O-])c1cc2oc3c(c2c(C2N(Cc4ccccc4O)CC[N@@H+]2Cc2ccccc2O)c1[O-])CCCC3 ZINC000019321868 553613124 /nfs/dbraw/zinc/61/31/24/553613124.db2.gz XWVNOYDRJYFJHZ-UHFFFAOYSA-N 0 2 515.566 5.353 50 10 KKCALN O=[N+]([O-])c1cc2oc3c(c2c(C2N(Cc4ccccc4O)CC[N@H+]2Cc2ccccc2O)c1[O-])CCCC3 ZINC000019321868 553613126 /nfs/dbraw/zinc/61/31/26/553613126.db2.gz XWVNOYDRJYFJHZ-UHFFFAOYSA-N 0 2 515.566 5.353 50 10 KKCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019791823 553616837 /nfs/dbraw/zinc/61/68/37/553616837.db2.gz QFOLCHDCWVUOMA-ROUUACIJSA-N 0 2 525.523 6.586 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957779 553848447 /nfs/dbraw/zinc/84/84/47/553848447.db2.gz YECCTLNWLJOPIA-DWGAWOTKSA-N 0 2 593.474 6.936 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000097957833 553848765 /nfs/dbraw/zinc/84/87/65/553848765.db2.gz AVGMWONFTGZLAF-ODLFYWEKSA-N 0 2 590.257 7.240 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000097958104 553851073 /nfs/dbraw/zinc/85/10/73/553851073.db2.gz ZZYLGECEUUPDII-BKUYFWCQSA-N 0 2 620.283 7.119 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000097958102 553851160 /nfs/dbraw/zinc/85/11/60/553851160.db2.gz BXXPNMOEUGQGOC-QNGOZBTKSA-N 0 2 537.366 5.422 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000097958527 553855512 /nfs/dbraw/zinc/85/55/12/553855512.db2.gz LJNJIVFEWDZYNP-QJOMJCCJSA-N 0 2 565.420 6.202 50 10 KKCALN CC(C)(C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097958580 553855867 /nfs/dbraw/zinc/85/58/67/553855867.db2.gz IFGSXLIMWOZXFE-BWAHOGKJSA-N 0 2 563.448 6.711 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C ZINC000097958613 553856147 /nfs/dbraw/zinc/85/61/47/553856147.db2.gz VWMXZIZKJQHGFV-HYARGMPZSA-N 0 2 535.394 6.242 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 ZINC000097958767 553857664 /nfs/dbraw/zinc/85/76/64/553857664.db2.gz LXYLQIAJFUHHDI-RRAHZORUSA-N 0 2 589.486 7.461 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000097958784 553857720 /nfs/dbraw/zinc/85/77/20/553857720.db2.gz QMRMTLFMLNSPJK-JAIQZWGSSA-N 0 2 555.812 6.505 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2cccc3ccccc32)cc1 ZINC000097958787 553857761 /nfs/dbraw/zinc/85/77/61/553857761.db2.gz KUBOTPBBXLGZNK-XYGWBWBKSA-N 0 2 527.374 6.688 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000097959043 553860036 /nfs/dbraw/zinc/86/00/36/553860036.db2.gz BABHYGUSQMILFP-CQKAXJAZSA-N 0 2 563.050 7.217 50 10 KKCALN COc1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000097959106 553860629 /nfs/dbraw/zinc/86/06/29/553860629.db2.gz WFCNAEHOHDQMEY-CPNJWEJPSA-N 0 2 557.386 5.975 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000030930085 553860659 /nfs/dbraw/zinc/86/06/59/553860659.db2.gz ILLSBEKJWKVQIL-ODLFYWEKSA-N 0 2 511.361 5.556 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000097959185 553861304 /nfs/dbraw/zinc/86/13/04/553861304.db2.gz MZWYCNJVGBYWCO-JCMHNJIXSA-N 0 2 551.393 5.731 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960548 553872336 /nfs/dbraw/zinc/87/23/36/553872336.db2.gz CKWMDQTVQKPGEN-ROTLSHHCSA-N 0 2 637.983 8.821 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000097960605 553873049 /nfs/dbraw/zinc/87/30/49/553873049.db2.gz SMJVDNGMWSPLIS-FDVSRXAVSA-N 0 2 612.568 8.140 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)C2=O)cc1 ZINC000097965577 553905464 /nfs/dbraw/zinc/90/54/64/553905464.db2.gz LZXSSQXEFVOKQX-LSHDLFTRSA-N 0 2 609.473 6.095 50 10 KKCALN CC[C@H](C)c1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000097966939 553912254 /nfs/dbraw/zinc/91/22/54/553912254.db2.gz WRXQERFQNLYBML-UEKFQANFSA-N 0 2 539.607 6.634 50 10 KKCALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000033353889 553927583 /nfs/dbraw/zinc/92/75/83/553927583.db2.gz CRHQBTXDCMULAB-UHFFFAOYSA-N 0 2 655.972 8.650 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000097968301 553930316 /nfs/dbraw/zinc/93/03/16/553930316.db2.gz WEWAXZYMZJQDDY-KGENOOAVSA-N 0 2 536.813 5.536 50 10 KKCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)CC(=O)O1 ZINC000097972014 553964915 /nfs/dbraw/zinc/96/49/15/553964915.db2.gz WMDPLOVVUAEOTM-QFIPXVFZSA-N 0 2 578.573 5.574 50 10 biogenic KKCALN COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972091 553966053 /nfs/dbraw/zinc/96/60/53/553966053.db2.gz VRLHVIVWHPGRFY-JOCHJYFZSA-N 0 2 596.588 5.657 50 10 biogenic KKCALN CCc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000033682005 553967922 /nfs/dbraw/zinc/96/79/22/553967922.db2.gz YSKVUGHCDPGPEW-NLRVBDNBSA-N 0 2 511.553 5.683 50 10 KKCALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1ccc(Cl)cc1Cl ZINC000097981354 553993234 /nfs/dbraw/zinc/99/32/34/553993234.db2.gz OUOUUKNIDKLZKQ-UHFFFAOYSA-N 0 2 542.426 5.025 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000100098961 554219534 /nfs/dbraw/zinc/21/95/34/554219534.db2.gz RLHMKYJCSGBMKO-BWAHOGKJSA-N 0 2 538.625 5.994 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000100114874 554222928 /nfs/dbraw/zinc/22/29/28/554222928.db2.gz PCUXRYBEDDOJPT-NRFANRHFSA-N 0 2 523.529 5.130 50 10 KKCALN CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000100159456 554234015 /nfs/dbraw/zinc/23/40/15/554234015.db2.gz FEQDTRSDJFBIHP-KOEQRZSOSA-N 0 2 563.448 5.753 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)c1 ZINC000100192555 554245033 /nfs/dbraw/zinc/24/50/33/554245033.db2.gz PUXINMOZTYJOBW-CIAFOILYSA-N 0 2 523.358 5.450 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100192570 554245052 /nfs/dbraw/zinc/24/50/52/554245052.db2.gz PKSZGTDWBOZIOL-LPYMAVHISA-N 0 2 535.394 5.320 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192620 554245119 /nfs/dbraw/zinc/24/51/19/554245119.db2.gz JZRCSXIZEWYTHN-YBFXNURJSA-N 0 2 541.785 5.357 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccccc1Cl ZINC000100192916 554245414 /nfs/dbraw/zinc/24/54/14/554245414.db2.gz BDCOLBZSFYOJEX-YBFXNURJSA-N 0 2 602.812 5.507 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100194371 554245688 /nfs/dbraw/zinc/24/56/88/554245688.db2.gz XYKLZZZAUUXRNK-NDENLUEZSA-N 0 2 586.236 5.466 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100229190 554254738 /nfs/dbraw/zinc/25/47/38/554254738.db2.gz XRNNOJREDICYSQ-CSYCHJTNSA-N 0 2 542.632 6.031 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000100230175 554255738 /nfs/dbraw/zinc/25/57/38/554255738.db2.gz CWQAPFPCTMPPOS-JCMHNJIXSA-N 0 2 579.447 5.589 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100230185 554255786 /nfs/dbraw/zinc/25/57/86/554255786.db2.gz ITYUPXUEJRXEBE-UGHLTKRUSA-N 0 2 621.528 6.794 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100230238 554256133 /nfs/dbraw/zinc/25/61/33/554256133.db2.gz XYVRAQDUTMZTAW-UGHLTKRUSA-N 0 2 577.077 6.685 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100270486 554269173 /nfs/dbraw/zinc/26/91/73/554269173.db2.gz QXXUKFGKNBIPFK-UCQKPKSFSA-N 0 2 579.447 5.507 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000100270538 554269182 /nfs/dbraw/zinc/26/91/82/554269182.db2.gz RBFYTSTZLIRFFF-UCQKPKSFSA-N 0 2 534.996 5.398 50 10 KKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000100474634 554400298 /nfs/dbraw/zinc/40/02/98/554400298.db2.gz BPEKPALJGFFWLA-VCHYOVAHSA-N 0 2 576.281 5.835 50 10 KKCALN CC(=O)N(C)c1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000100524918 554409595 /nfs/dbraw/zinc/40/95/95/554409595.db2.gz VELCCURPEAHQQP-RMBMZXQHSA-N 0 2 511.405 5.430 50 10 KKCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2c1O ZINC000100627853 554435295 /nfs/dbraw/zinc/43/52/95/554435295.db2.gz CBHJXOMMFKETNF-QFIPXVFZSA-N 0 2 551.583 5.810 50 10 KKCALN Cc1cc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)ccc1Cl ZINC000100822117 554481120 /nfs/dbraw/zinc/48/11/20/554481120.db2.gz GBEDBZBQDGUTJM-HXUWFJFHSA-N 0 2 543.947 5.475 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc2ccccc21 ZINC000066075867 554527592 /nfs/dbraw/zinc/52/75/92/554527592.db2.gz YNEOAPBDKOFDGR-LGUFXXKBSA-N 0 2 536.584 6.511 50 10 KKCALN CC(C)OC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000103861435 571367549 /nfs/dbraw/zinc/36/75/49/571367549.db2.gz MVXMFWLOSGDTQF-GZTJUZNOSA-N 0 2 519.768 5.933 50 10 KKCALN COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447936 571423860 /nfs/dbraw/zinc/42/38/60/571423860.db2.gz DDXDSBSKVFQCGE-DEOSSOPVSA-N 0 2 612.631 5.911 50 10 biogenic KKCALN COC(=O)C[C@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108448243 571424134 /nfs/dbraw/zinc/42/41/34/571424134.db2.gz ZDBBZBGFSGBOEC-OAQYLSRUSA-N 0 2 585.609 5.251 50 10 biogenic KKCALN COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccc2c(c1)CCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449506 571424840 /nfs/dbraw/zinc/42/48/40/571424840.db2.gz MMPLVSBMCAPCST-XMMPIXPASA-N 0 2 624.642 5.837 50 10 biogenic KKCALN COC(=O)C[C@@H](c1coc2ccc(Cl)cc2c1=O)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449684 571424880 /nfs/dbraw/zinc/42/48/80/571424880.db2.gz KNCKQLRJNNLGGW-HNNXBMFYSA-N 0 2 534.904 5.032 50 10 biogenic KKCALN O=C(Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000150397183 571476783 /nfs/dbraw/zinc/47/67/83/571476783.db2.gz RASIUZHYZICANW-UHFFFAOYSA-N 0 2 617.923 6.936 50 10 KKCALN COC(=O)C[C@H](c1ccc(OCc2ccc(C(C)C)cc2)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653267 571525947 /nfs/dbraw/zinc/52/59/47/571525947.db2.gz UGMHXBKFXPCTPC-HSZRJFAPSA-N 0 2 642.657 6.394 50 10 biogenic KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000150343117 1069866904 /nfs/dbraw/zinc/86/69/04/1069866904.db2.gz KFIMYDGYMHFVAN-CNHKJKLMSA-N 0 2 655.126 6.772 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000001295040 551637340 /nfs/dbraw/zinc/63/73/40/551637340.db2.gz WRUMIAAYCVVDIK-BKUYFWCQSA-N 0 2 534.797 6.612 50 10 KKCALN Cc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c(C)c1 ZINC000001864213 551717748 /nfs/dbraw/zinc/71/77/48/551717748.db2.gz ABAAFPDKVBWUBT-UQQQWYQISA-N 0 2 511.553 6.373 50 10 KKCALN CCOC(=O)c1c2c(sc1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc3nsnc31)CCCC2 ZINC000002590581 552132445 /nfs/dbraw/zinc/13/24/45/552132445.db2.gz IELZXTSGYFYNNH-UHFFFAOYSA-N 0 2 577.109 5.515 50 10 KKCALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000002932828 552226859 /nfs/dbraw/zinc/22/68/59/552226859.db2.gz NCFAKQJNOMKDOA-MLPAPPSSSA-N 0 2 539.192 6.342 50 10 KKCALN COc1ccc(-c2nc(NS(=O)(=O)c3ccc4ccccc4c3)sc2-c2ccc(OC)cc2)cc1 ZINC000003249720 552321923 /nfs/dbraw/zinc/32/19/23/552321923.db2.gz CVQAANSUQZEKKS-UHFFFAOYSA-N 0 2 502.617 6.448 50 10 KKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004082088 552433898 /nfs/dbraw/zinc/43/38/98/552433898.db2.gz VNTOJZCQKJCIOL-UUYOSTAYSA-N 0 2 636.404 6.676 50 10 KKCALN CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)cc1 ZINC000006075445 552527451 /nfs/dbraw/zinc/52/74/51/552527451.db2.gz BZNPYFGHGRRYML-HYARGMPZSA-N 0 2 551.412 6.131 50 10 KKCALN Cc1cc(C)c(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000006088820 552530728 /nfs/dbraw/zinc/53/07/28/552530728.db2.gz LATCUVNGESRTJD-OAQYLSRUSA-N 0 2 537.556 5.438 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000006906530 552978387 /nfs/dbraw/zinc/97/83/87/552978387.db2.gz YOLQEMXPYOASMT-VXLYETTFSA-N 0 2 586.236 5.466 50 10 KKCALN CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OCC)cc1 ZINC000008443655 553047515 /nfs/dbraw/zinc/04/75/15/553047515.db2.gz JWPLQCIBFGOCKO-UCQKPKSFSA-N 0 2 650.482 5.017 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 ZINC000008843096 553165250 /nfs/dbraw/zinc/16/52/50/553165250.db2.gz YQLFJBNLJWSNPE-JYVDLOGNSA-N 0 2 514.578 5.333 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000008843089 553165254 /nfs/dbraw/zinc/16/52/54/553165254.db2.gz FYXRLAXBSSMENR-OIHNEICTSA-N 0 2 528.605 5.641 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000009013980 553200087 /nfs/dbraw/zinc/20/00/87/553200087.db2.gz IUFIBLIEPQKTBO-HMAPJEAMSA-N 0 2 500.352 5.959 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000009144560 553213747 /nfs/dbraw/zinc/21/37/47/553213747.db2.gz UIHCSKIXJYISHH-HMAPJEAMSA-N 0 2 520.969 5.090 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000009310963 553239252 /nfs/dbraw/zinc/23/92/52/553239252.db2.gz UFMJMHWARBQITJ-FYJGNVAPSA-N 0 2 511.759 5.348 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009428378 553260411 /nfs/dbraw/zinc/26/04/11/553260411.db2.gz RDNWLXWUSDSZND-QJOMJCCJSA-N 0 2 513.981 5.603 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000009466164 553269573 /nfs/dbraw/zinc/26/95/73/553269573.db2.gz VAFRZIMHPGSRJR-JAIQZWGSSA-N 0 2 512.791 5.485 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000009892564 553315100 /nfs/dbraw/zinc/31/51/00/553315100.db2.gz DGKXZXVVTXNMHM-CIAFOILYSA-N 0 2 501.495 5.306 50 10 KKCALN CC[C@@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013685774 553485103 /nfs/dbraw/zinc/48/51/03/553485103.db2.gz RRFWSVIFAZREFN-CQKAXJAZSA-N 0 2 525.580 6.880 50 10 KKCALN Cc1cccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000013688204 553485510 /nfs/dbraw/zinc/48/55/10/553485510.db2.gz JNSNFRACVCRXBS-IWIPYMOSSA-N 0 2 513.981 6.497 50 10 KKCALN C[C@H](COc1ccccc1)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013810193 553492127 /nfs/dbraw/zinc/49/21/27/553492127.db2.gz YKWOBAAPHJCCEQ-QETRNLNESA-N 0 2 513.981 5.676 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=O)cc1 ZINC000013898661 553495224 /nfs/dbraw/zinc/49/52/24/553495224.db2.gz OISSRTUAQNTTQO-LGUFXXKBSA-N 0 2 514.578 5.117 50 10 KKCALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000097944460 553769622 /nfs/dbraw/zinc/76/96/22/553769622.db2.gz CDPRCQAMACIISL-POHAHGRESA-N 0 2 539.442 6.285 50 10 KKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=Nc1ncc(Br)cc1Br ZINC000097944460 553769625 /nfs/dbraw/zinc/76/96/25/553769625.db2.gz CDPRCQAMACIISL-POHAHGRESA-N 0 2 539.442 6.285 50 10 KKCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000029747846 553849086 /nfs/dbraw/zinc/84/90/86/553849086.db2.gz SMKRZVBETWXZBM-STQMWFEESA-N 0 2 528.321 5.681 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000097957886 553849112 /nfs/dbraw/zinc/84/91/12/553849112.db2.gz NVDRCLMKLJPZQT-OYKKKHCWSA-N 0 2 561.421 7.631 50 10 KKCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000029747844 553849179 /nfs/dbraw/zinc/84/91/79/553849179.db2.gz SMKRZVBETWXZBM-CHWSQXEVSA-N 0 2 528.321 5.681 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1F ZINC000097957949 553849723 /nfs/dbraw/zinc/84/97/23/553849723.db2.gz LIWCKHBXPHMGOA-MOSHPQCFSA-N 0 2 539.357 6.073 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097958134 553851410 /nfs/dbraw/zinc/85/14/10/553851410.db2.gz QHBKBLNKZGBADP-BKUYFWCQSA-N 0 2 630.289 6.493 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000097958546 553855476 /nfs/dbraw/zinc/85/54/76/553855476.db2.gz XWGHADYBMWIQIX-JLPGSUDCSA-N 0 2 579.447 6.429 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000097958718 553857066 /nfs/dbraw/zinc/85/70/66/553857066.db2.gz QVHZRUYATJPELO-BWAHOGKJSA-N 0 2 538.625 6.835 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000097958757 553857369 /nfs/dbraw/zinc/85/73/69/553857369.db2.gz DEZUWVKQBSBLEM-GRSHGNNSSA-N 0 2 559.775 6.336 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000097958817 553858083 /nfs/dbraw/zinc/85/80/83/553858083.db2.gz WDPIVYPOGGDIOG-KGENOOAVSA-N 0 2 585.838 6.384 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000097958852 553858432 /nfs/dbraw/zinc/85/84/32/553858432.db2.gz HLDAIXZHKPKCMA-HMAPJEAMSA-N 0 2 599.865 6.774 50 10 KKCALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000097959054 553860419 /nfs/dbraw/zinc/86/04/19/553860419.db2.gz CDJLDAKPSIYZLH-LPYMAVHISA-N 0 2 522.363 6.951 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959441 553863618 /nfs/dbraw/zinc/86/36/18/553863618.db2.gz KZKRKGOEMZCLRD-STZFKDTASA-N 0 2 630.289 6.575 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097959463 553863896 /nfs/dbraw/zinc/86/38/96/553863896.db2.gz LJSDUROEVVDLML-UCQKPKSFSA-N 0 2 569.441 6.973 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Cl)c1OCC ZINC000097959533 553864587 /nfs/dbraw/zinc/86/45/87/553864587.db2.gz BGMPJEXKPXMZPH-WYMPLXKRSA-N 0 2 549.067 7.112 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000097960514 553871961 /nfs/dbraw/zinc/87/19/61/553871961.db2.gz SQWJWPRKTHZYHU-MYYYXRDXSA-N 0 2 622.703 6.831 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000097960573 553872665 /nfs/dbraw/zinc/87/26/65/553872665.db2.gz CCIPGPMIQWJHRY-QRVIBDJDSA-N 0 2 683.296 7.301 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(I)cc1 ZINC000097960624 553873340 /nfs/dbraw/zinc/87/33/40/553873340.db2.gz WETJDBAURWSKBT-RGVLZGJSSA-N 0 2 572.330 5.525 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2ccc(N=Nc3c(Nc4ccccc4)[nH]n(-c4ccccc4)c3=O)cc2)cc1 ZINC000097963987 553895683 /nfs/dbraw/zinc/89/56/83/553895683.db2.gz HLYZXQCGMHGDTA-SLFBTFMYSA-N 0 2 524.606 5.721 50 10 KKCALN CC[C@@H](C)c1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000097967170 553914723 /nfs/dbraw/zinc/91/47/23/553914723.db2.gz XLLIGYYTMPVBMT-TYRKEJLSSA-N 0 2 542.035 7.394 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)cc1 ZINC000033358235 553953975 /nfs/dbraw/zinc/95/39/75/553953975.db2.gz JLYJLMYBWSXNAX-BRPDVVIDSA-N 0 2 584.588 7.235 50 10 KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000035190581 554041288 /nfs/dbraw/zinc/04/12/88/554041288.db2.gz OFNKQMSTOZGBIM-STZFKDTASA-N 0 2 517.796 5.956 50 10 KKCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2C)cc1[N+](=O)[O-] ZINC000100031715 554186145 /nfs/dbraw/zinc/18/61/45/554186145.db2.gz KSEGFFDUTODYKR-KHFFFTKUSA-N 0 2 521.537 5.032 50 10 KKCALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000100103276 554220089 /nfs/dbraw/zinc/22/00/89/554220089.db2.gz BGRJKECDASWCFE-IWIPYMOSSA-N 0 2 528.406 5.735 50 10 KKCALN COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100165113 554236249 /nfs/dbraw/zinc/23/62/49/554236249.db2.gz JWXAGAQVGQHHLQ-GRSHGNNSSA-N 0 2 527.802 5.460 50 10 KKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100195897 554246171 /nfs/dbraw/zinc/24/61/71/554246171.db2.gz DDUUCXNRFWLHSP-WGOQTCKBSA-N 0 2 556.575 5.959 50 10 KKCALN CCOc1ccccc1NC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000100222534 554252106 /nfs/dbraw/zinc/25/21/06/554252106.db2.gz ZVHNUNSCXFRCPF-KOEQRZSOSA-N 0 2 535.094 7.229 50 10 KKCALN CC(C)(C)c1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000100271157 554269680 /nfs/dbraw/zinc/26/96/80/554269680.db2.gz WXRMOIYCMRYWBJ-ITYLOYPMSA-N 0 2 542.035 6.338 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000038216496 554274670 /nfs/dbraw/zinc/27/46/70/554274670.db2.gz YPBOFOXYNIEUTL-JAIQZWGSSA-N 0 2 569.839 6.814 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000038216497 554274621 /nfs/dbraw/zinc/27/46/21/554274621.db2.gz FDTMFVVUUIPNRX-QFEZKATASA-N 0 2 585.454 7.313 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000059796643 554430571 /nfs/dbraw/zinc/43/05/71/554430571.db2.gz WOQHZYYVDXERQM-BUVRLJJBSA-N 0 2 539.455 5.585 50 10 KKCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2c1O ZINC000100627855 554435288 /nfs/dbraw/zinc/43/52/88/554435288.db2.gz CBHJXOMMFKETNF-JOCHJYFZSA-N 0 2 551.583 5.810 50 10 KKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000100727364 554457837 /nfs/dbraw/zinc/45/78/37/554457837.db2.gz NICQFJFTWROAPK-OZXSUGGESA-N 0 2 530.238 8.401 50 10 KKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000100731154 554459660 /nfs/dbraw/zinc/45/96/60/554459660.db2.gz XXBJCPKIUIVABD-NTKDMRAZSA-N 0 2 550.236 6.721 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000100956412 554539675 /nfs/dbraw/zinc/53/96/75/554539675.db2.gz OOFCPUDYZDNVLU-VULIGXMUSA-N 0 2 526.420 6.054 50 10 KKCALN N=C1/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000101450938 554775492 /nfs/dbraw/zinc/77/54/92/554775492.db2.gz BYFGBUJOHOTSAS-BEPHINEHSA-N 0 2 529.452 7.301 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000101692973 554831032 /nfs/dbraw/zinc/83/10/32/554831032.db2.gz OVEUAFSCDWEKKF-UUYOSTAYSA-N 0 2 539.415 6.254 50 10 KKCALN COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)ccc2OC)cc1 ZINC000108448399 571424256 /nfs/dbraw/zinc/42/42/56/571424256.db2.gz NXJLRTWACLZUAZ-NRFANRHFSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)ccc2OC)cc1 ZINC000108448399 571424257 /nfs/dbraw/zinc/42/42/57/571424257.db2.gz NXJLRTWACLZUAZ-NRFANRHFSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc2c(c1)CCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449509 571424876 /nfs/dbraw/zinc/42/48/76/571424876.db2.gz MMPLVSBMCAPCST-DEOSSOPVSA-N 0 2 624.642 5.837 50 10 biogenic KKCALN COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653689 571526116 /nfs/dbraw/zinc/52/61/16/571526116.db2.gz HSDUGYIJMAUSEC-HSZRJFAPSA-N 0 2 657.628 5.229 50 10 biogenic KKCALN COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000217602062 571601807 /nfs/dbraw/zinc/60/18/07/571601807.db2.gz HHJWNBIIERKBMK-NRFANRHFSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000217602062 571601808 /nfs/dbraw/zinc/60/18/08/571601808.db2.gz HHJWNBIIERKBMK-NRFANRHFSA-N 0 2 582.561 5.354 50 10 biogenic KKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000248186453 572256569 /nfs/dbraw/zinc/25/65/69/572256569.db2.gz HWSFNMLIXJHTLK-REWPJTCUSA-N 0 2 520.210 6.712 50 10 KKCALN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C ZINC000252427847 572260470 /nfs/dbraw/zinc/26/04/70/572260470.db2.gz IHGNAJGCHBZDST-MHZLTWQESA-N 0 2 507.635 5.756 50 10 KKCALN CC(=O)N(C)c1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000252462660 572261303 /nfs/dbraw/zinc/26/13/03/572261303.db2.gz VELCCURPEAHQQP-HXUWFJFHSA-N 0 2 511.405 5.430 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1Cl ZINC000100040822 1069817330 /nfs/dbraw/zinc/81/73/30/1069817330.db2.gz WLCRZVDRPJDLCN-ODBZBXGJSA-N 0 2 567.093 7.011 50 10 KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc(OCCc3ccc4c(c3)CCO4)c1)CC(=O)O2 ZINC000217677132 1071291936 /nfs/dbraw/zinc/29/19/36/1071291936.db2.gz ILOOSMBALVTUAC-JOCHJYFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN O=C1C[C@H](c2cccc(OCCc3ccc4c(c3)CCO4)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217677132 1071291943 /nfs/dbraw/zinc/29/19/43/1071291943.db2.gz ILOOSMBALVTUAC-JOCHJYFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001406542 551661941 /nfs/dbraw/zinc/66/19/41/551661941.db2.gz DDUUCXNRFWLHSP-QQXSKIMKSA-N 0 2 556.575 5.959 50 10 KKCALN O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc21 ZINC000001510353 551683497 /nfs/dbraw/zinc/68/34/97/551683497.db2.gz FGVRNOBTTSBLDJ-UHFFFAOYSA-N 0 2 558.266 5.814 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000002156206 551779736 /nfs/dbraw/zinc/77/97/36/551779736.db2.gz LVEOARJXJGPXKF-LICLKQGHSA-N 0 2 517.788 5.822 50 10 KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000002180305 551785013 /nfs/dbraw/zinc/78/50/13/551785013.db2.gz OFNKQMSTOZGBIM-KGENOOAVSA-N 0 2 517.796 5.956 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000002212889 551794406 /nfs/dbraw/zinc/79/44/06/551794406.db2.gz OOFCPUDYZDNVLU-JMMZKRSASA-N 0 2 526.420 6.258 50 10 KKCALN Cc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000002214167 551794584 /nfs/dbraw/zinc/79/45/84/551794584.db2.gz ZWHDFMSYUVUWFH-IWIPYMOSSA-N 0 2 513.981 5.657 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000002232871 551797987 /nfs/dbraw/zinc/79/79/87/551797987.db2.gz KTHFMSTXLHCJIM-HKOYGPOVSA-N 0 2 528.008 5.993 50 10 KKCALN COc1ccccc1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002298342 551807428 /nfs/dbraw/zinc/80/74/28/551807428.db2.gz MRGPMJFGZNDCGH-JWGURIENSA-N 0 2 515.953 5.049 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 ZINC000002268843 552085721 /nfs/dbraw/zinc/08/57/21/552085721.db2.gz FPGXGNFVGSGRMN-UNOMPAQXSA-N 0 2 524.791 7.157 50 10 KKCALN COc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc(OC)c1OC ZINC000002921356 552220699 /nfs/dbraw/zinc/22/06/99/552220699.db2.gz DMNLDBIMTXXNIL-QFIPXVFZSA-N 0 2 523.929 5.047 50 10 KKCALN COc1cc(C(=O)N[C@H](c2ccc(C(C)C)cc2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc(OC)c1OC ZINC000002921372 552220805 /nfs/dbraw/zinc/22/08/05/552220805.db2.gz AFSGCVUSDIJXJU-RUZDIDTESA-N 0 2 531.565 5.517 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000003218379 552309049 /nfs/dbraw/zinc/30/90/49/552309049.db2.gz JLTHJUMRTOMGMN-UDWIEESQSA-N 0 2 507.886 5.343 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000004209032 552449304 /nfs/dbraw/zinc/44/93/04/552449304.db2.gz OVEUAFSCDWEKKF-WSDLNYQXSA-N 0 2 539.415 6.254 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000006136615 552542478 /nfs/dbraw/zinc/54/24/78/552542478.db2.gz WQHHYZJQIUOGEJ-ZTKZIYFRSA-N 0 2 574.036 7.140 50 10 KKCALN CC(Nc1cccc([N+](=O)[O-])c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000008398947 553000067 /nfs/dbraw/zinc/00/00/67/553000067.db2.gz WPDACGUOKNZQBZ-HZHRSRAPSA-N 0 2 536.038 6.739 50 10 KKCALN CC(=Nc1cccc([N+](=O)[O-])c1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000008398947 553000070 /nfs/dbraw/zinc/00/00/70/553000070.db2.gz WPDACGUOKNZQBZ-HZHRSRAPSA-N 0 2 536.038 6.739 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cc(C)ccc4C(C)C)c4ccccc34)C2=O)c1 ZINC000008407795 553009082 /nfs/dbraw/zinc/00/90/82/553009082.db2.gz UBSYWYZYGIGSAZ-IMRQLAEWSA-N 0 2 521.617 6.127 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008738364 553130810 /nfs/dbraw/zinc/13/08/10/553130810.db2.gz CXFKIFMPBJHSLK-YZMYJVHESA-N 0 2 521.617 7.131 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cccc(OC)c4)c4ccccc34)C2=O)cc1 ZINC000009076260 553207644 /nfs/dbraw/zinc/20/76/44/553207644.db2.gz TWHAPXVPMASUIQ-IMRQLAEWSA-N 0 2 523.589 5.348 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1Cl ZINC000009136504 553213429 /nfs/dbraw/zinc/21/34/29/553213429.db2.gz AYUSFYYNKWPCGD-LFIBNONCSA-N 0 2 501.720 5.878 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1Cl ZINC000009425300 553259320 /nfs/dbraw/zinc/25/93/20/553259320.db2.gz JDOHJICFYVWWNW-YSMPRRRNSA-N 0 2 519.988 6.471 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000009428117 553260193 /nfs/dbraw/zinc/26/01/93/553260193.db2.gz UIMOUVLBRLJCSC-JCMHNJIXSA-N 0 2 515.953 5.049 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000009477672 553272396 /nfs/dbraw/zinc/27/23/96/553272396.db2.gz OJOQYDBTJPZRSL-JLPGSUDCSA-N 0 2 513.981 5.739 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 ZINC000009892569 553315156 /nfs/dbraw/zinc/31/51/56/553315156.db2.gz FOWRLXRRVFTJTL-XDHOZWIPSA-N 0 2 511.759 5.348 50 10 KKCALN O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1cc(Cl)ccc1Cl ZINC000011852725 553345551 /nfs/dbraw/zinc/34/55/51/553345551.db2.gz PRGHCSBIUXBQSS-UHFFFAOYSA-N 0 2 533.483 7.414 50 10 KKCALN C[C@@H](COc1ccccc1)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013810192 553492122 /nfs/dbraw/zinc/49/21/22/553492122.db2.gz YKWOBAAPHJCCEQ-MGKUZBKYSA-N 0 2 513.981 5.676 50 10 KKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000016694241 553573915 /nfs/dbraw/zinc/57/39/15/553573915.db2.gz AEJIITNPNUARQU-UQQQWYQISA-N 0 2 517.010 6.013 50 10 KKCALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791820 553616656 /nfs/dbraw/zinc/61/66/56/553616656.db2.gz WYKXWAVHYOPLBN-UHFFFAOYSA-N 0 2 510.512 5.724 50 10 KKCALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791820 553616661 /nfs/dbraw/zinc/61/66/61/553616661.db2.gz WYKXWAVHYOPLBN-UHFFFAOYSA-N 0 2 510.512 5.724 50 10 KKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793139 553616832 /nfs/dbraw/zinc/61/68/32/553616832.db2.gz ZBOOKWWVUREDIY-HUUCEWRRSA-N 0 2 511.924 6.189 50 10 KKCALN COC(=O)COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000096475832 553754559 /nfs/dbraw/zinc/75/45/59/553754559.db2.gz XDASJSMVJZKHEE-CFRMEGHHSA-N 0 2 514.578 5.213 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1 ZINC000027520660 553827094 /nfs/dbraw/zinc/82/70/94/553827094.db2.gz IJMLDBWEWARNAU-FYJGNVAPSA-N 0 2 505.368 6.152 50 10 KKCALN CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000097958025 553850487 /nfs/dbraw/zinc/85/04/87/553850487.db2.gz NNNZHMLJTZKQJR-JBASAIQMSA-N 0 2 581.068 7.630 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCCOc2ccccc2)cc1 ZINC000097958567 553855861 /nfs/dbraw/zinc/85/58/61/553855861.db2.gz FTRWWGAUAZBMGR-QJOMJCCJSA-N 0 2 521.367 5.804 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCCOc2ccc(Cl)cc2)cc1 ZINC000097958615 553856224 /nfs/dbraw/zinc/85/62/24/553856224.db2.gz GXTCAGDDYILXMK-KQWNVCNZSA-N 0 2 555.812 6.457 50 10 KKCALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2cc(C)ccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000097958631 553856479 /nfs/dbraw/zinc/85/64/79/553856479.db2.gz FSEAGOLTXCZWDK-XKZIYDEJSA-N 0 2 597.296 7.882 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCSc1ccc(Cl)cc1 ZINC000097958663 553856867 /nfs/dbraw/zinc/85/68/67/553856867.db2.gz JZEZPUUOACOOIT-JCMHNJIXSA-N 0 2 601.906 7.179 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000097958696 553857031 /nfs/dbraw/zinc/85/70/31/553857031.db2.gz CSADUSBGTNZPKY-LGUFXXKBSA-N 0 2 568.651 6.925 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000097959114 553860710 /nfs/dbraw/zinc/86/07/10/553860710.db2.gz JXRFCHVVVOTFKM-LDADJPATSA-N 0 2 606.256 6.729 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097959119 553861066 /nfs/dbraw/zinc/86/10/66/553861066.db2.gz WZOWOWMECPFBSK-BWAHOGKJSA-N 0 2 563.050 7.001 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000097959188 553861457 /nfs/dbraw/zinc/86/14/57/553861457.db2.gz DRYGJGDYEBYFMO-BKUYFWCQSA-N 0 2 664.734 7.228 50 10 KKCALN Cc1cccc(C)c1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097959401 553863280 /nfs/dbraw/zinc/86/32/80/553863280.db2.gz QZDFUJRGUSUPDB-XQNSMLJCSA-N 0 2 535.394 6.030 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000097960523 553871978 /nfs/dbraw/zinc/87/19/78/553871978.db2.gz HJYKBNNBYFCBKE-JAIQZWGSSA-N 0 2 618.811 6.048 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000097960587 553872610 /nfs/dbraw/zinc/87/26/10/553872610.db2.gz VKXAWHICMBCPLN-FMCGGJTJSA-N 0 2 683.296 7.301 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000032694306 553873478 /nfs/dbraw/zinc/87/34/78/553873478.db2.gz JLTHJUMRTOMGMN-NDENLUEZSA-N 0 2 507.886 5.343 50 10 KKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000097962512 553884122 /nfs/dbraw/zinc/88/41/22/553884122.db2.gz QZEYCSVSRSTQOC-VEILYXNESA-N 0 2 667.357 8.843 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000097965011 553902183 /nfs/dbraw/zinc/90/21/83/553902183.db2.gz ULFMALKAWHMFMA-UCQKPKSFSA-N 0 2 557.400 6.061 50 10 KKCALN CC[C@@H](C)c1ccccc1OCCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000097967162 553914391 /nfs/dbraw/zinc/91/43/91/553914391.db2.gz SUNYBMOTUQNYSM-OSWZSTQVSA-N 0 2 539.607 6.634 50 10 KKCALN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000033355509 553935226 /nfs/dbraw/zinc/93/52/26/553935226.db2.gz MHBARUJOUMETIP-UFFVCSGVSA-N 0 2 551.437 5.041 50 10 KKCALN Cc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c(C)c1 ZINC000097969517 553941956 /nfs/dbraw/zinc/94/19/56/553941956.db2.gz IBNBTXKKBDHZJW-IWIPYMOSSA-N 0 2 528.008 6.170 50 10 KKCALN CC(C)(C)c1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000097970952 553959820 /nfs/dbraw/zinc/95/98/20/553959820.db2.gz IMASPOZGASPTMJ-ZXVVBBHZSA-N 0 2 539.607 6.418 50 10 KKCALN COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000097971960 553964585 /nfs/dbraw/zinc/96/45/85/553964585.db2.gz NLVPZYHNNHBKTN-XMMPIXPASA-N 0 2 578.617 7.023 50 10 biogenic KKCALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCc1ccc(C(C)C)cc1 ZINC000097972083 553965704 /nfs/dbraw/zinc/96/57/04/553965704.db2.gz BBUXXPRTIXHYTG-HSZRJFAPSA-N 0 2 594.616 6.729 50 10 biogenic KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041062 554192184 /nfs/dbraw/zinc/19/21/84/554192184.db2.gz FDHULDKYQKRREM-PMICNGQHSA-N 0 2 579.875 7.084 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041059 554192223 /nfs/dbraw/zinc/19/22/23/554192223.db2.gz FDHULDKYQKRREM-KZSQTELISA-N 0 2 579.875 7.084 50 10 KKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000100148906 554230958 /nfs/dbraw/zinc/23/09/58/554230958.db2.gz BWOWWNUNCWWQPW-HYARGMPZSA-N 0 2 545.846 5.622 50 10 KKCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000100193573 554245422 /nfs/dbraw/zinc/24/54/22/554245422.db2.gz DFOJOEXNNJPONE-RRAHZORUSA-N 0 2 544.010 7.131 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000100193050 554245541 /nfs/dbraw/zinc/24/55/41/554245541.db2.gz WVCNUSZTCONDTM-OYKKKHCWSA-N 0 2 571.427 6.165 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccccc1Cl ZINC000038216492 554274379 /nfs/dbraw/zinc/27/43/79/554274379.db2.gz MRCWRYYOCBKSQJ-RGVLZGJSSA-N 0 2 616.839 6.656 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2cccc3ccccc32)c1=O ZINC000100573464 554422523 /nfs/dbraw/zinc/42/25/23/554422523.db2.gz HEIDXABPRHDFTE-BWAHOGKJSA-N 0 2 526.618 5.676 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2cccc3ccccc32)N=C1C ZINC000100573464 554422526 /nfs/dbraw/zinc/42/25/26/554422526.db2.gz HEIDXABPRHDFTE-BWAHOGKJSA-N 0 2 526.618 5.676 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000100774290 554471946 /nfs/dbraw/zinc/47/19/46/554471946.db2.gz NTTSQVPEPCHEPC-BOPFTXTBSA-N 0 2 516.145 5.138 50 10 KKCALN Cc1cc(C)c(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1C ZINC000100821949 554481214 /nfs/dbraw/zinc/48/12/14/554481214.db2.gz YMSBSKQQGHVULD-QFIPXVFZSA-N 0 2 537.556 5.438 50 10 KKCALN Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=[NH+]c1cccc(=NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)[nH]1 ZINC000100929789 554526180 /nfs/dbraw/zinc/52/61/80/554526180.db2.gz DDCUVAKDJZZVNW-HOFJZWJUSA-N 0 2 546.418 5.825 50 10 KKCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000100931000 554527107 /nfs/dbraw/zinc/52/71/07/554527107.db2.gz OLNJDPKJRJWEQH-DEDYPNTBSA-N 0 2 517.394 5.218 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000100931000 554527110 /nfs/dbraw/zinc/52/71/10/554527110.db2.gz OLNJDPKJRJWEQH-DEDYPNTBSA-N 0 2 517.394 5.218 50 10 KKCALN Cc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000100963393 554542974 /nfs/dbraw/zinc/54/29/74/554542974.db2.gz OJSSXQDTPDLQSP-XYGWBWBKSA-N 0 2 528.008 6.047 50 10 KKCALN O=C1[C@H](N=Nc2ccc(Br)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000101063731 554570955 /nfs/dbraw/zinc/57/09/55/554570955.db2.gz LFAUIRKYPNRLIB-RBGJJZJSSA-N 0 2 547.394 6.384 50 10 KKCALN O=C1[C@@H](N=Nc2ccc(Br)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000101063732 554570963 /nfs/dbraw/zinc/57/09/63/554570963.db2.gz LFAUIRKYPNRLIB-XJPNONJMSA-N 0 2 547.394 6.384 50 10 KKCALN COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(C(F)(F)F)ccc1Cl ZINC000101138971 554652307 /nfs/dbraw/zinc/65/23/07/554652307.db2.gz CNNLSPRIIREAHI-YBFXNURJSA-N 0 2 508.909 5.620 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)C(F)(F)F)=C(O)C(C)C)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000102928910 555154780 /nfs/dbraw/zinc/15/47/80/555154780.db2.gz GSSBTANNALJRGP-HXUWFJFHSA-N 0 2 538.500 5.003 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)C(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000102928910 555154783 /nfs/dbraw/zinc/15/47/83/555154783.db2.gz GSSBTANNALJRGP-HXUWFJFHSA-N 0 2 538.500 5.003 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000107637636 571420647 /nfs/dbraw/zinc/42/06/47/571420647.db2.gz LPPPTGYYRFQEQZ-XQNSMLJCSA-N 0 2 504.612 5.140 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000107637636 571420648 /nfs/dbraw/zinc/42/06/48/571420648.db2.gz LPPPTGYYRFQEQZ-XQNSMLJCSA-N 0 2 504.612 5.140 50 10 KKCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O ZINC000108416560 571423641 /nfs/dbraw/zinc/42/36/41/571423641.db2.gz DJMRQFQARHPSNO-JJIBRWJFSA-N 0 2 508.603 5.486 50 10 KKCALN COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448502 571424299 /nfs/dbraw/zinc/42/42/99/571424299.db2.gz FYYULDKXGGMKEA-IBGZPJMESA-N 0 2 560.643 6.572 50 10 biogenic KKCALN COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccccc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448724 571424366 /nfs/dbraw/zinc/42/43/66/571424366.db2.gz HAHCOVJCZSVKSS-QHCPKHFHSA-N 0 2 582.605 5.902 50 10 biogenic KKCALN CC(C)c1ccc(COc2cccc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)c2)cc1 ZINC000108449462 571424660 /nfs/dbraw/zinc/42/46/60/571424660.db2.gz WGBFTHIHHTWIGP-HSZRJFAPSA-N 0 2 580.589 6.426 50 10 biogenic KKCALN CC(C)c1ccc(COc2cccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c2)cc1 ZINC000108449462 571424661 /nfs/dbraw/zinc/42/46/61/571424661.db2.gz WGBFTHIHHTWIGP-HSZRJFAPSA-N 0 2 580.589 6.426 50 10 biogenic KKCALN CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(CCCCC)c1 ZINC000150600033 571522543 /nfs/dbraw/zinc/52/25/43/571522543.db2.gz DDWIKICFKPBVRB-HMGYHPHNSA-N 0 2 806.191 10.381 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653435 571526034 /nfs/dbraw/zinc/52/60/34/571526034.db2.gz GUELXRCPQPFYIP-QFIPXVFZSA-N 0 2 644.629 5.322 50 10 biogenic KKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000248186452 572256576 /nfs/dbraw/zinc/25/65/76/572256576.db2.gz HWSFNMLIXJHTLK-OFNKIYASSA-N 0 2 520.210 6.712 50 10 KKCALN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)c2C)c1 ZINC000000977447 551591498 /nfs/dbraw/zinc/59/14/98/551591498.db2.gz XTQGKNRSPPKAGB-UDWIEESQSA-N 0 2 526.376 6.084 50 10 KKCALN Cc1cc(Cl)ccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000001256324 551633210 /nfs/dbraw/zinc/63/32/10/551633210.db2.gz QZHYSHBHRQBJEL-HAHDFKILSA-N 0 2 517.944 6.328 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccccc2F)c2ccccc12 ZINC000001294991 551637259 /nfs/dbraw/zinc/63/72/59/551637259.db2.gz VOPYBQLEOOUTHG-BKUYFWCQSA-N 0 2 518.342 6.098 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000002156138 551779674 /nfs/dbraw/zinc/77/96/74/551779674.db2.gz TUPHHVJZWJBADF-CXUHLZMHSA-N 0 2 538.206 6.167 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cccc(OC)c4)c4ccccc34)C2=O)cc1 ZINC000002213748 551794629 /nfs/dbraw/zinc/79/46/29/551794629.db2.gz TWHAPXVPMASUIQ-OVVQPSECSA-N 0 2 523.589 5.552 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000002235107 551798388 /nfs/dbraw/zinc/79/83/88/551798388.db2.gz QPFVBOZEPXMHJY-JMMZKRSASA-N 0 2 526.420 6.258 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000002240809 551799181 /nfs/dbraw/zinc/79/91/81/551799181.db2.gz QTQARUNMDXSEGZ-UDWIEESQSA-N 0 2 524.791 7.157 50 10 KKCALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Oc3ccc(N)cc3)cc2)cc1 ZINC000002273216 551805310 /nfs/dbraw/zinc/80/53/10/551805310.db2.gz UFRBYXUUCMYGBP-UHFFFAOYSA-N 0 2 540.605 5.507 50 10 KKCALN O=C1C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000003664657 552408590 /nfs/dbraw/zinc/40/85/90/552408590.db2.gz CMVTYVQDGWKIBI-UHFFFAOYSA-N 0 2 558.251 5.666 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000006600421 552602651 /nfs/dbraw/zinc/60/26/51/552602651.db2.gz DGPLFKUKYTVAMQ-HZHRSRAPSA-N 0 2 577.475 6.391 50 10 KKCALN O=c1c(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000008403752 553006424 /nfs/dbraw/zinc/00/64/24/553006424.db2.gz AQXSRGZSKFTNKV-UHFFFAOYSA-N 0 2 602.697 5.812 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000008712153 553126183 /nfs/dbraw/zinc/12/61/83/553126183.db2.gz AJMKBXLDXLXWKL-GIJQJNRQSA-N 0 2 503.288 5.517 50 10 KKCALN COc1cccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000008737997 553130815 /nfs/dbraw/zinc/13/08/15/553130815.db2.gz AJDOAYXMFRBXPH-PCLIKHOPSA-N 0 2 513.525 5.765 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCOc2ccc(Cl)cc2)c2ccccc12 ZINC000008739460 553131358 /nfs/dbraw/zinc/13/13/58/553131358.db2.gz JABWVHUWPJJWMB-HAHDFKILSA-N 0 2 503.917 6.020 50 10 KKCALN Cc1cc(C)cc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000008741347 553132706 /nfs/dbraw/zinc/13/27/06/553132706.db2.gz HDSFDGPIKAAZQT-YZSQISJMSA-N 0 2 511.553 5.737 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12 ZINC000008744296 553134249 /nfs/dbraw/zinc/13/42/49/553134249.db2.gz MKTJGFQVLXLEQR-CJLVFECKSA-N 0 2 517.944 5.774 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O ZINC000008935262 553193542 /nfs/dbraw/zinc/19/35/42/553193542.db2.gz WFDKEWKAHYMZHN-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000008935262 553193543 /nfs/dbraw/zinc/19/35/43/553193543.db2.gz WFDKEWKAHYMZHN-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 ZINC000009428519 553260556 /nfs/dbraw/zinc/26/05/56/553260556.db2.gz XUXPYWHLIHKXGZ-PHQOBFFQSA-N 0 2 520.427 6.037 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1Cl ZINC000009428567 553260607 /nfs/dbraw/zinc/26/06/07/553260607.db2.gz AYUSFYYNKWPCGD-WJDWOHSUSA-N 0 2 501.720 5.038 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc(Br)c1OC(C)C ZINC000015931451 553542449 /nfs/dbraw/zinc/54/24/49/553542449.db2.gz YLIGVTDWMVIZLG-WOJGMQOQSA-N 0 2 509.356 5.065 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000017950993 553600684 /nfs/dbraw/zinc/60/06/84/553600684.db2.gz ZHQVHQXBDKSYIG-JLPGSUDCSA-N 0 2 504.612 5.140 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000017950993 553600686 /nfs/dbraw/zinc/60/06/86/553600686.db2.gz ZHQVHQXBDKSYIG-JLPGSUDCSA-N 0 2 504.612 5.140 50 10 KKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793141 553616711 /nfs/dbraw/zinc/61/67/11/553616711.db2.gz ZBOOKWWVUREDIY-GJZGRUSLSA-N 0 2 511.924 6.189 50 10 KKCALN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1[O-] ZINC000020412170 553646869 /nfs/dbraw/zinc/64/68/69/553646869.db2.gz JDOZSWAAJPXKBW-RUZDIDTESA-N 0 2 504.652 6.038 50 10 KKCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000096114270 553724899 /nfs/dbraw/zinc/72/48/99/553724899.db2.gz IYEIYIFAPQWLCP-QGZVFWFLSA-N 0 2 518.518 5.061 50 10 biogenic KKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000025577692 553810885 /nfs/dbraw/zinc/81/08/85/553810885.db2.gz KQZBLPIXJVSYRH-NZQKXSOJSA-N 0 2 510.204 7.257 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C(C)C ZINC000097957735 553847703 /nfs/dbraw/zinc/84/77/03/553847703.db2.gz POLFCVVYRXUZPI-JLPGSUDCSA-N 0 2 549.023 6.745 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000097957766 553848198 /nfs/dbraw/zinc/84/81/98/553848198.db2.gz YQTCSAKSPWXDPL-KQWNVCNZSA-N 0 2 565.420 6.121 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000097957741 553848201 /nfs/dbraw/zinc/84/82/01/553848201.db2.gz HQTUAYVQUATBQW-RGVLZGJSSA-N 0 2 545.806 7.131 50 10 KKCALN Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2)cc1 ZINC000097957809 553848452 /nfs/dbraw/zinc/84/84/52/553848452.db2.gz FTDNAMBFVYBNDN-XQNSMLJCSA-N 0 2 521.367 5.722 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000097957844 553848875 /nfs/dbraw/zinc/84/88/75/553848875.db2.gz OLXAQTNTPUXVGH-QNGOZBTKSA-N 0 2 551.393 5.731 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097957843 553848879 /nfs/dbraw/zinc/84/88/79/553848879.db2.gz VFLPMMNUGLABTB-HMAPJEAMSA-N 0 2 565.420 6.039 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(Br)cc1 ZINC000097957925 553849678 /nfs/dbraw/zinc/84/96/78/553849678.db2.gz WDHFZRBUDVIPOY-JCMHNJIXSA-N 0 2 585.838 6.466 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1c(Cl)cccc1Cl ZINC000097958091 553851154 /nfs/dbraw/zinc/85/11/54/553851154.db2.gz FALCKZSJMYGZNC-YVLHZVERSA-N 0 2 624.702 7.894 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000097958544 553855608 /nfs/dbraw/zinc/85/56/08/553855608.db2.gz ZZRXJERWLOIHOK-KQWNVCNZSA-N 0 2 565.420 6.121 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1OC ZINC000097958642 553856522 /nfs/dbraw/zinc/85/65/22/553856522.db2.gz UYSWHRNEOSYCJF-LTGZKZEYSA-N 0 2 536.968 5.712 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000097958736 553857426 /nfs/dbraw/zinc/85/74/26/553857426.db2.gz ONMCDFGJGUFPCU-KQBNZFRXSA-N 0 2 549.023 6.827 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1cccc(C)c1 ZINC000097959140 553861116 /nfs/dbraw/zinc/86/11/16/553861116.db2.gz HMTWESSDGKIGTN-BKUYFWCQSA-N 0 2 585.838 6.384 50 10 KKCALN Cc1ccc(C(C)C)c(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097959186 553861321 /nfs/dbraw/zinc/86/13/21/553861321.db2.gz NPZMZZJTLAMOSH-KOEQRZSOSA-N 0 2 563.448 6.845 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000097959191 553861739 /nfs/dbraw/zinc/86/17/39/553861739.db2.gz FLXYGYYTMMSPGE-HYARGMPZSA-N 0 2 535.394 6.242 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097959202 553861786 /nfs/dbraw/zinc/86/17/86/553861786.db2.gz ONGYOYZOJAAHKX-WYRWUVFZSA-N 0 2 563.050 7.135 50 10 KKCALN Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c1 ZINC000097959244 553862057 /nfs/dbraw/zinc/86/20/57/553862057.db2.gz KRSCJMDAXKDTKU-ONUIUJJFSA-N 0 2 586.486 7.421 50 10 KKCALN COc1cc(Br)cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)c1OCc1ccccc1 ZINC000032099518 553862697 /nfs/dbraw/zinc/86/26/97/553862697.db2.gz AZCVIVNOZLOIRN-JAIQZWGSSA-N 0 2 513.775 5.152 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097959415 553863647 /nfs/dbraw/zinc/86/36/47/553863647.db2.gz FXGIIBYOGCHSRG-KQAYJTRBSA-N 0 2 563.448 6.927 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000097959449 553863914 /nfs/dbraw/zinc/86/39/14/553863914.db2.gz QRHJAWFNTJKBAW-PDGQHHTCSA-N 0 2 590.257 7.240 50 10 KKCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4F)c(Br)c3)C2=O)c1 ZINC000097960515 553871932 /nfs/dbraw/zinc/87/19/32/553871932.db2.gz FMMBDGMSMDKFGH-DEDYPNTBSA-N 0 2 583.410 6.471 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1cc2c(cc1Br)OCO2 ZINC000097960581 553872743 /nfs/dbraw/zinc/87/27/43/553872743.db2.gz KUMQTHMMIYNDGR-WNFQYIGGSA-N 0 2 549.421 6.152 50 10 KKCALN COC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000097960600 553873017 /nfs/dbraw/zinc/87/30/17/553873017.db2.gz RBQDTFCODYWBEM-MWAVMZGNSA-N 0 2 581.628 7.413 50 10 KKCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000097960601 553873066 /nfs/dbraw/zinc/87/30/66/553873066.db2.gz UKJCMBNCNKTDBW-MWLSYYOVSA-N 0 2 592.696 5.475 50 10 KKCALN CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000097962625 553884609 /nfs/dbraw/zinc/88/46/09/553884609.db2.gz OBIAKKKMVNWSQA-OFWBYEQRSA-N 0 2 660.524 8.257 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccccc4Cl)c(OC)c3)C2=O)cc1 ZINC000097964066 553896278 /nfs/dbraw/zinc/89/62/78/553896278.db2.gz GZFHRHALNDMUIE-ODLFYWEKSA-N 0 2 527.360 6.096 50 10 KKCALN COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000033354056 553928161 /nfs/dbraw/zinc/92/81/61/553928161.db2.gz JERWHLBVLSBBGC-YVLHZVERSA-N 0 2 517.391 5.015 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1O ZINC000033354881 553931874 /nfs/dbraw/zinc/93/18/74/553931874.db2.gz APDUWRZTGRHJQP-YBOYZMIGSA-N 0 2 561.429 6.136 50 10 KKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cccn1-c1ccc(Br)cc1 ZINC000097968481 553932831 /nfs/dbraw/zinc/93/28/31/553932831.db2.gz STHMKADZMRQOCV-PDGQHHTCSA-N 0 2 515.161 5.509 50 10 KKCALN CC[C@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000097970995 553960254 /nfs/dbraw/zinc/96/02/54/553960254.db2.gz FDCOGTJMLIRZNA-XGDNCFSYSA-N 0 2 542.035 7.394 50 10 KKCALN COC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971917 553963895 /nfs/dbraw/zinc/96/38/95/553963895.db2.gz UOQALGJNBNTZHG-OAQYLSRUSA-N 0 2 614.603 5.313 50 10 biogenic KKCALN COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000097971959 553964673 /nfs/dbraw/zinc/96/46/73/553964673.db2.gz NLVPZYHNNHBKTN-DEOSSOPVSA-N 0 2 578.617 7.023 50 10 biogenic KKCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)CC(=O)O1 ZINC000097972031 553965397 /nfs/dbraw/zinc/96/53/97/553965397.db2.gz NQIOGLIHERFQSB-QHCPKHFHSA-N 0 2 578.573 5.574 50 10 biogenic KKCALN COC(=O)c1c(C)sc(C(C(=O)c2ccc(C(F)(F)F)cc2)c2sc(C)c(C(=O)OC)c2O)c1O ZINC000098048353 554161225 /nfs/dbraw/zinc/16/12/25/554161225.db2.gz PACORKIILVQPLD-UHFFFAOYSA-N 0 2 528.526 5.444 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041056 554192257 /nfs/dbraw/zinc/19/22/57/554192257.db2.gz FDHULDKYQKRREM-YBOYZMIGSA-N 0 2 579.875 7.084 50 10 KKCALN CC(Nc1cccc([N+](=O)[O-])c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000100094438 554215068 /nfs/dbraw/zinc/21/50/68/554215068.db2.gz WPDACGUOKNZQBZ-HAHDFKILSA-N 0 2 536.038 6.739 50 10 KKCALN CC(=Nc1cccc([N+](=O)[O-])c1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000100094438 554215070 /nfs/dbraw/zinc/21/50/70/554215070.db2.gz WPDACGUOKNZQBZ-HAHDFKILSA-N 0 2 536.038 6.739 50 10 KKCALN COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(C(F)(F)F)ccc1Cl ZINC000100124793 554224754 /nfs/dbraw/zinc/22/47/54/554224754.db2.gz CNNLSPRIIREAHI-ODLFYWEKSA-N 0 2 508.909 5.620 50 10 KKCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)ccc1O ZINC000100148774 554231025 /nfs/dbraw/zinc/23/10/25/554231025.db2.gz UTZQTXAHXSALFA-YBOYZMIGSA-N 0 2 528.519 5.107 50 10 KKCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)ccc1O ZINC000100148788 554231046 /nfs/dbraw/zinc/23/10/46/554231046.db2.gz UTZQTXAHXSALFA-OZEVPFDHSA-N 0 2 528.519 5.107 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100193580 554245482 /nfs/dbraw/zinc/24/54/82/554245482.db2.gz WQHHYZJQIUOGEJ-BRPDVVIDSA-N 0 2 574.036 7.140 50 10 KKCALN CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000100211697 554249197 /nfs/dbraw/zinc/24/91/97/554249197.db2.gz MLIJVRZRNQNALT-VAMRJTSQSA-N 0 2 595.655 6.963 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000100217917 554251243 /nfs/dbraw/zinc/25/12/43/554251243.db2.gz UDBACNLPZCPDDF-MFOYZWKCSA-N 0 2 519.743 6.031 50 10 KKCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000100224063 554252432 /nfs/dbraw/zinc/25/24/32/554252432.db2.gz OVQLTVXMZIFBLT-SXGWCWSVSA-N 0 2 521.751 5.652 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000100232443 554257325 /nfs/dbraw/zinc/25/73/25/554257325.db2.gz CKMXKBLZLLQGEU-WQRHYEAKSA-N 0 2 576.281 5.835 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000038216493 554274399 /nfs/dbraw/zinc/27/43/99/554274399.db2.gz ACSVYSJHAAWUQX-XKZIYDEJSA-N 0 2 539.373 5.186 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100320552 554304827 /nfs/dbraw/zinc/30/48/27/554304827.db2.gz ATAWQNZIOQKZLP-JAIQZWGSSA-N 0 2 602.812 5.507 50 10 KKCALN O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000100901007 554514740 /nfs/dbraw/zinc/51/47/40/554514740.db2.gz HXSFCCFOLOLGRI-RUZDIDTESA-N 0 2 557.446 5.090 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000100930997 554527238 /nfs/dbraw/zinc/52/72/38/554527238.db2.gz XIZREEIIWSMVHW-HYARGMPZSA-N 0 2 501.395 5.513 50 10 KKCALN COc1ccccc1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000100961073 554542109 /nfs/dbraw/zinc/54/21/09/554542109.db2.gz SJLXMIBGYFPVGL-JCMHNJIXSA-N 0 2 529.980 5.357 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000100978334 554547271 /nfs/dbraw/zinc/54/72/71/554547271.db2.gz QNSHRQKQPRCUQV-KQWNVCNZSA-N 0 2 529.980 5.439 50 10 KKCALN COc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000100980877 554547469 /nfs/dbraw/zinc/54/74/69/554547469.db2.gz YIYIUNUXWHBJNK-IWIPYMOSSA-N 0 2 529.980 5.357 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000100989879 554549888 /nfs/dbraw/zinc/54/98/88/554549888.db2.gz QPFVBOZEPXMHJY-VULIGXMUSA-N 0 2 526.420 6.054 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O ZINC000101122770 554643897 /nfs/dbraw/zinc/64/38/97/554643897.db2.gz FFPIVVLRBQAXSJ-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000101122770 554643900 /nfs/dbraw/zinc/64/39/00/554643900.db2.gz FFPIVVLRBQAXSJ-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O ZINC000101125138 554644796 /nfs/dbraw/zinc/64/47/96/554644796.db2.gz BYEPXFRHFNGSFT-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=CC1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000101125138 554644798 /nfs/dbraw/zinc/64/47/98/554644798.db2.gz BYEPXFRHFNGSFT-PXLXIMEGSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000101693143 554830993 /nfs/dbraw/zinc/83/09/93/554830993.db2.gz OPTYHVMBUMEDIT-NHDPSOOVSA-N 0 2 525.388 5.864 50 10 KKCALN CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(Br)cc4)c3=O)cc2)cc1 ZINC000103864696 571367979 /nfs/dbraw/zinc/36/79/79/571367979.db2.gz CGBQGMVSWKARQA-JLPGSUDCSA-N 0 2 555.454 5.367 50 10 KKCALN COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108447625 571423721 /nfs/dbraw/zinc/42/37/21/571423721.db2.gz FOGQXNZGNMMQQK-HSZRJFAPSA-N 0 2 626.614 5.239 50 10 biogenic KKCALN COC(=O)C[C@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108447459 571423782 /nfs/dbraw/zinc/42/37/82/571423782.db2.gz FFSANPLSDXKSJI-HXUWFJFHSA-N 0 2 555.583 5.243 50 10 biogenic KKCALN COC(=O)C[C@@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108448239 571424128 /nfs/dbraw/zinc/42/41/28/571424128.db2.gz ZDBBZBGFSGBOEC-NRFANRHFSA-N 0 2 585.609 5.251 50 10 biogenic KKCALN COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)ccc2OC)cc1 ZINC000108448402 571424269 /nfs/dbraw/zinc/42/42/69/571424269.db2.gz NXJLRTWACLZUAZ-OAQYLSRUSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)ccc2OC)cc1 ZINC000108448402 571424270 /nfs/dbraw/zinc/42/42/70/571424270.db2.gz NXJLRTWACLZUAZ-OAQYLSRUSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000108449611 571424870 /nfs/dbraw/zinc/42/48/70/571424870.db2.gz FRKHYDRDRJDJCM-QFIPXVFZSA-N 0 2 610.615 6.434 50 10 biogenic KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000108449611 571424871 /nfs/dbraw/zinc/42/48/71/571424871.db2.gz FRKHYDRDRJDJCM-QFIPXVFZSA-N 0 2 610.615 6.434 50 10 biogenic KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccccc1 ZINC000108451554 571425785 /nfs/dbraw/zinc/42/57/85/571425785.db2.gz HOVSAMZKDZJTSH-IBGZPJMESA-N 0 2 568.534 5.311 50 10 biogenic KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCc1ccccc1 ZINC000108451554 571425787 /nfs/dbraw/zinc/42/57/87/571425787.db2.gz HOVSAMZKDZJTSH-IBGZPJMESA-N 0 2 568.534 5.311 50 10 biogenic KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(Br)cc1O ZINC000108775114 571426451 /nfs/dbraw/zinc/42/64/51/571426451.db2.gz FZAPRLSXDAIJMC-YVNNLAQVSA-N 0 2 565.464 5.688 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)cc1 ZINC000150343305 571458892 /nfs/dbraw/zinc/45/88/92/571458892.db2.gz JRLBUXCPRRLTMX-YBFXNURJSA-N 0 2 664.237 5.450 50 10 KKCALN CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(CCCCC)c1 ZINC000150600027 571522499 /nfs/dbraw/zinc/52/24/99/571522499.db2.gz DDWIKICFKPBVRB-HDAGZQOKSA-N 0 2 806.191 10.381 50 10 KKCALN COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150652971 571525771 /nfs/dbraw/zinc/52/57/71/571525771.db2.gz JFIHYHJHQKUDKD-JOCHJYFZSA-N 0 2 656.640 5.248 50 10 biogenic KKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000248138844 572255131 /nfs/dbraw/zinc/25/51/31/572255131.db2.gz QDSFERZTSUQDTI-DVECYGJZSA-N 0 2 505.785 6.612 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 ZINC000002213160 551794448 /nfs/dbraw/zinc/79/44/48/551794448.db2.gz YOFCORNHWLYTME-UNOMPAQXSA-N 0 2 508.336 5.802 50 10 KKCALN CC(C)(C)c1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002236323 552082553 /nfs/dbraw/zinc/08/25/53/552082553.db2.gz BYMUPGSJBVEUSG-ITYLOYPMSA-N 0 2 525.580 5.823 50 10 KKCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000002971119 552244029 /nfs/dbraw/zinc/24/40/29/552244029.db2.gz KGPZIGKNVLPNIP-DJKKODMXSA-N 0 2 546.750 5.800 50 10 KKCALN Cc1cc(C)c(-c2csc(NS(=O)(=O)c3cc(Br)ccc3Br)n2)c(C)c1 ZINC000003316109 552353960 /nfs/dbraw/zinc/35/39/60/552353960.db2.gz PXANZODVRSEWIS-UHFFFAOYSA-N 0 2 516.280 6.061 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000006075447 552527439 /nfs/dbraw/zinc/52/74/39/552527439.db2.gz WWKCSBOUBBLXQQ-HZHRSRAPSA-N 0 2 502.542 5.377 50 10 KKCALN CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000006089602 552532328 /nfs/dbraw/zinc/53/23/28/552532328.db2.gz MLIJVRZRNQNALT-DFKUXCBWSA-N 0 2 595.655 7.803 50 10 KKCALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2F)cc1OCc1ccccc1F ZINC000008438484 553034279 /nfs/dbraw/zinc/03/42/79/553034279.db2.gz PWNNUPUIWCNEBZ-MYYYXRDXSA-N 0 2 530.502 5.723 50 10 KKCALN CCOC(=O)c1c(N=CC2C(=O)N(c3ccc(I)cc3)N=C2C)sc2c1CCCC2 ZINC000008441066 553039538 /nfs/dbraw/zinc/03/95/38/553039538.db2.gz MAIMFTYGEKUQIW-ATVHPVEESA-N 0 2 535.407 5.127 50 10 KKCALN O=C1/C(=C\c2cc(Cl)ccc2Cl)SC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008648183 553106851 /nfs/dbraw/zinc/10/68/51/553106851.db2.gz FYFAGQFQWFEWGX-MHWRWJLKSA-N 0 2 528.489 5.657 50 10 KKCALN CC(Nc1ccccc1Oc1ccccc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000008695543 553121841 /nfs/dbraw/zinc/12/18/41/553121841.db2.gz PSXGWGUTDFUJFO-BRPDVVIDSA-N 0 2 583.138 8.623 50 10 KKCALN CC(=Nc1ccccc1Oc1ccccc1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000008695543 553121843 /nfs/dbraw/zinc/12/18/43/553121843.db2.gz PSXGWGUTDFUJFO-BRPDVVIDSA-N 0 2 583.138 8.623 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000008744557 553134130 /nfs/dbraw/zinc/13/41/30/553134130.db2.gz CHCBKVKAMQAIBB-DUYBAWCLSA-N 0 2 512.009 7.363 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 ZINC000008843097 553165287 /nfs/dbraw/zinc/16/52/87/553165287.db2.gz YQLFJBNLJWSNPE-KFBSOOBASA-N 0 2 514.578 5.333 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009076574 553207926 /nfs/dbraw/zinc/20/79/26/553207926.db2.gz DGSBOGMHYMATJV-GGMSWHNTSA-N 0 2 507.590 5.900 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)cc3)C2=O)c1 ZINC000009310920 553239305 /nfs/dbraw/zinc/23/93/05/553239305.db2.gz NPUDHSHXRSXJGG-OEAKJJBVSA-N 0 2 505.368 5.311 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4OC)c4ccccc34)C2=O)cc1 ZINC000009427958 553260234 /nfs/dbraw/zinc/26/02/34/553260234.db2.gz AGEHLDGKQGGRHS-PLRJNAJWSA-N 0 2 523.589 5.348 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C(C)(C)C)cc3)C2=O)cc1Cl ZINC000009458507 553266570 /nfs/dbraw/zinc/26/65/70/553266570.db2.gz HMVWJXZHEDQVDV-XQNSMLJCSA-N 0 2 506.002 5.493 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000009659990 553293281 /nfs/dbraw/zinc/29/32/81/553293281.db2.gz YJDMFAGFWVYBOL-HMAPJEAMSA-N 0 2 520.969 5.090 50 10 KKCALN CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000012349524 553358833 /nfs/dbraw/zinc/35/88/33/553358833.db2.gz QWWFKJDFFRTCRS-XIEYBQDHSA-N 0 2 518.997 5.762 50 10 KKCALN Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c1 ZINC000013810195 553492182 /nfs/dbraw/zinc/49/21/82/553492182.db2.gz DDCXXMSNVWLQCX-UCQKPKSFSA-N 0 2 514.379 6.267 50 10 KKCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000016312061 553560003 /nfs/dbraw/zinc/56/00/03/553560003.db2.gz PCTIVOCCQRXTKN-HYARGMPZSA-N 0 2 511.003 5.182 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000016312061 553560004 /nfs/dbraw/zinc/56/00/04/553560004.db2.gz PCTIVOCCQRXTKN-HYARGMPZSA-N 0 2 511.003 5.182 50 10 KKCALN CCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(OC)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238595 553624333 /nfs/dbraw/zinc/62/43/33/553624333.db2.gz HSNRDAAQOMDHGI-BOPFTXTBSA-N 0 2 511.874 5.422 50 10 KKCALN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1[O-] ZINC000020412169 553646900 /nfs/dbraw/zinc/64/69/00/553646900.db2.gz JDOZSWAAJPXKBW-VWLOTQADSA-N 0 2 504.652 6.038 50 10 KKCALN CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1[O-] ZINC000095663422 553706696 /nfs/dbraw/zinc/70/66/96/553706696.db2.gz HGQQZUZXPOBSOV-OYRHEFFESA-N 0 2 561.641 7.659 50 10 KKCALN CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1[O-] ZINC000095663422 553706698 /nfs/dbraw/zinc/70/66/98/553706698.db2.gz HGQQZUZXPOBSOV-OYRHEFFESA-N 0 2 561.641 7.659 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957780 553848389 /nfs/dbraw/zinc/84/83/89/553848389.db2.gz YECCTLNWLJOPIA-CXTZRUPXSA-N 0 2 593.474 6.936 50 10 KKCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000029747845 553849128 /nfs/dbraw/zinc/84/91/28/553849128.db2.gz SMKRZVBETWXZBM-BETUJISGSA-N 0 2 528.321 5.681 50 10 KKCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000029747845 553849133 /nfs/dbraw/zinc/84/91/33/553849133.db2.gz SMKRZVBETWXZBM-BETUJISGSA-N 0 2 528.321 5.681 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000097958023 553850534 /nfs/dbraw/zinc/85/05/34/553850534.db2.gz AWXYMJMEDSITCD-RGVLZGJSSA-N 0 2 546.204 6.842 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000097958052 553850786 /nfs/dbraw/zinc/85/07/86/553850786.db2.gz ABPGVZBWXLEWAP-ZDLGFXPLSA-N 0 2 576.230 6.850 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000097958523 553855521 /nfs/dbraw/zinc/85/55/21/553855521.db2.gz BUWQAJKJVREWJN-XQNSMLJCSA-N 0 2 534.996 6.320 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097958659 553856546 /nfs/dbraw/zinc/85/65/46/553856546.db2.gz WDQHLGLAYPZSQL-DIBXZPPDSA-N 0 2 619.512 7.470 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000097958768 553857769 /nfs/dbraw/zinc/85/77/69/553857769.db2.gz JBVPDTPODDSOOG-JBASAIQMSA-N 0 2 625.121 8.029 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cccc(OC)c1 ZINC000097958813 553858113 /nfs/dbraw/zinc/85/81/13/553858113.db2.gz CYZPXGUTWOXHRH-HAHDFKILSA-N 0 2 581.419 5.821 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097958941 553859053 /nfs/dbraw/zinc/85/90/53/553859053.db2.gz OQGKLQIYZBQRLV-MOSHPQCFSA-N 0 2 585.838 6.384 50 10 KKCALN CC[C@@H](C)c1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097959412 553863629 /nfs/dbraw/zinc/86/36/29/553863629.db2.gz BBWFOUSHEQSFDQ-VWBBVOOFSA-N 0 2 563.448 6.927 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960544 553872265 /nfs/dbraw/zinc/87/22/65/553872265.db2.gz TUPHHVJZWJBADF-SXGWCWSVSA-N 0 2 538.206 7.007 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000097960569 553872707 /nfs/dbraw/zinc/87/27/07/553872707.db2.gz OEXOQRDWBVQJCP-QRVIBDJDSA-N 0 2 638.845 7.192 50 10 KKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000097960622 553873068 /nfs/dbraw/zinc/87/30/68/553873068.db2.gz SUZAWDKMLOUGQZ-VXLYETTFSA-N 0 2 574.200 6.436 50 10 KKCALN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc21 ZINC000033353756 553926812 /nfs/dbraw/zinc/92/68/12/553926812.db2.gz VHPWNVZBGGEKHU-UHFFFAOYSA-N 0 2 637.162 6.576 50 10 KKCALN COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000097968482 553932863 /nfs/dbraw/zinc/93/28/63/553932863.db2.gz KRENNCUIIWWHHP-MLPAPPSSSA-N 0 2 548.109 5.110 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)NC(=O)N(c4ccccc4C)C3=O)c1C)CCCC2 ZINC000097969448 553941175 /nfs/dbraw/zinc/94/11/75/553941175.db2.gz YCZDVWSNFPKCJX-RCCKNPSSSA-N 0 2 531.634 6.026 50 10 KKCALN CC[C@@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000097970994 553960314 /nfs/dbraw/zinc/96/03/14/553960314.db2.gz FDCOGTJMLIRZNA-CQKAXJAZSA-N 0 2 542.035 7.394 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971897 553963945 /nfs/dbraw/zinc/96/39/45/553963945.db2.gz XEWFAMJXWNYOEP-QHCPKHFHSA-N 0 2 614.603 5.313 50 10 biogenic KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000035190575 554041279 /nfs/dbraw/zinc/04/12/79/554041279.db2.gz SATKWXZBHWHXEM-YVLHZVERSA-N 0 2 508.188 6.341 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000035315281 554043104 /nfs/dbraw/zinc/04/31/04/554043104.db2.gz LDQKZVSTPQABGX-NVMNQCDNSA-N 0 2 503.288 6.357 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156534 554233149 /nfs/dbraw/zinc/23/31/49/554233149.db2.gz NQDLJLZMYTYHGX-UFAQQFSPSA-N 0 2 623.500 6.104 50 10 KKCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc([N+](=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000100216002 554250281 /nfs/dbraw/zinc/25/02/81/554250281.db2.gz YLAONAKUYDIUAO-SRZZPIQSSA-N 0 2 554.386 6.270 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000038169133 554273888 /nfs/dbraw/zinc/27/38/88/554273888.db2.gz WUOONKIYORZYRB-WZUFQYTHSA-N 0 2 500.132 5.367 50 10 KKCALN O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CC[NH+](CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000100900933 554514720 /nfs/dbraw/zinc/51/47/20/554514720.db2.gz NDGSGOFGHXMTPD-RUZDIDTESA-N 0 2 589.463 5.830 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000101124988 554644864 /nfs/dbraw/zinc/64/48/64/554644864.db2.gz IHUKOMCDWUJSTE-LFVJCYFKSA-N 0 2 504.612 5.140 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000101124988 554644865 /nfs/dbraw/zinc/64/48/65/554644865.db2.gz IHUKOMCDWUJSTE-LFVJCYFKSA-N 0 2 504.612 5.140 50 10 KKCALN CC(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000101153601 554658080 /nfs/dbraw/zinc/65/80/80/554658080.db2.gz YWAXSEDCJPQYSC-HAVVHWLPSA-N 0 2 572.697 5.691 50 10 KKCALN COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3ccccc3C(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000101218104 554685234 /nfs/dbraw/zinc/68/52/34/554685234.db2.gz FZRNKHIAXIBAQV-UHFFFAOYSA-N 0 2 595.055 6.465 50 10 KKCALN Cc1ccc(OCCCn2cc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000102464708 554935739 /nfs/dbraw/zinc/93/57/39/554935739.db2.gz OJSSXQDTPDLQSP-PCLIKHOPSA-N 0 2 528.008 6.047 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)C(F)(F)F)=C(O)C(C)C)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000102928907 555154726 /nfs/dbraw/zinc/15/47/26/555154726.db2.gz GSSBTANNALJRGP-FQEVSTJZSA-N 0 2 538.500 5.003 50 10 KKCALN Cc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)C(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000102928907 555154728 /nfs/dbraw/zinc/15/47/28/555154728.db2.gz GSSBTANNALJRGP-FQEVSTJZSA-N 0 2 538.500 5.003 50 10 KKCALN COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447935 571423877 /nfs/dbraw/zinc/42/38/77/571423877.db2.gz DDXDSBSKVFQCGE-XMMPIXPASA-N 0 2 612.631 5.911 50 10 biogenic KKCALN COC(=O)C[C@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449376 571424716 /nfs/dbraw/zinc/42/47/16/571424716.db2.gz DFXFWKMJSUOVOO-XMMPIXPASA-N 0 2 612.631 6.385 50 10 biogenic KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000150343260 571458882 /nfs/dbraw/zinc/45/88/82/571458882.db2.gz IIKUKILDEJTNLE-AFUMVMLFSA-N 0 2 632.454 6.315 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000150345078 571459728 /nfs/dbraw/zinc/45/97/28/571459728.db2.gz SOJZIMOMVOAIED-GIJQJNRQSA-N 0 2 658.361 5.192 50 10 KKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000248147246 572255650 /nfs/dbraw/zinc/25/56/50/572255650.db2.gz XXBJCPKIUIVABD-DVECYGJZSA-N 0 2 550.236 6.721 50 10 KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000254520497 572302901 /nfs/dbraw/zinc/30/29/01/572302901.db2.gz GKFRFXGNFWGAEB-DHUJRADRSA-N 0 2 806.191 10.291 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1Cl ZINC000100040818 1069816954 /nfs/dbraw/zinc/81/69/54/1069816954.db2.gz WLCRZVDRPJDLCN-UKNVNEPJSA-N 0 2 567.093 7.011 50 10 KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1c(Cl)cccc1Cl ZINC000000640747 551506853 /nfs/dbraw/zinc/50/68/53/551506853.db2.gz VLJMKRPTRZOKCA-SFQUDFHCSA-N 0 2 518.194 5.796 50 10 KKCALN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000001233347 551629668 /nfs/dbraw/zinc/62/96/68/551629668.db2.gz JAEDBTTYEUJZJK-UHFFFAOYSA-N 0 2 513.815 5.705 50 10 in-vitro KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCOc2ccccc2Cl)c2ccccc12 ZINC000001295069 551637334 /nfs/dbraw/zinc/63/73/34/551637334.db2.gz JFBGTQITNLOSIO-QNGOZBTKSA-N 0 2 520.372 6.534 50 10 KKCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000001739758 551691546 /nfs/dbraw/zinc/69/15/46/551691546.db2.gz QFERMPZAUVADAY-KGENOOAVSA-N 0 2 583.813 5.378 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000002229250 552082073 /nfs/dbraw/zinc/08/20/73/552082073.db2.gz VZRMKLJWFIBXAR-NLRVBDNBSA-N 0 2 528.008 5.993 50 10 KKCALN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccccc4C)C3=O)c1C)CCCC2 ZINC000002296222 552089513 /nfs/dbraw/zinc/08/95/13/552089513.db2.gz YCZDVWSNFPKCJX-QNGOZBTKSA-N 0 2 531.634 5.186 50 10 KKCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000002590049 552132064 /nfs/dbraw/zinc/13/20/64/552132064.db2.gz SCPDFGVJSLRVSR-FYJGNVAPSA-N 0 2 525.914 5.792 50 10 KKCALN Cc1ccc(C)c(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000002592501 552132999 /nfs/dbraw/zinc/13/29/99/552132999.db2.gz RWXZYXXGKPUNJA-JLPGSUDCSA-N 0 2 513.981 5.861 50 10 KKCALN O=C([O-])c1ccccc1Nc1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742011 552413489 /nfs/dbraw/zinc/41/34/89/552413489.db2.gz QSJRLMLVKSFHOX-UHFFFAOYSA-N 0 2 517.545 5.203 50 10 KKCALN O=C([O-])c1cccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003742012 552413577 /nfs/dbraw/zinc/41/35/77/552413577.db2.gz NBJWILOMAMZDIZ-UHFFFAOYSA-N 0 2 517.545 5.203 50 10 KKCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)c2ccccc2c1O ZINC000006142948 552544475 /nfs/dbraw/zinc/54/44/75/552544475.db2.gz CSUAHYLSKRZQCU-QHCPKHFHSA-N 0 2 586.544 5.232 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)c1 ZINC000006442280 552584841 /nfs/dbraw/zinc/58/48/41/552584841.db2.gz QLSGBQQPMODKDT-ZTKZIYFRSA-N 0 2 558.037 7.440 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O ZINC000008440273 553036943 /nfs/dbraw/zinc/03/69/43/553036943.db2.gz BYEPXFRHFNGSFT-JCMHNJIXSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=CC1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000008440273 553036946 /nfs/dbraw/zinc/03/69/46/553036946.db2.gz BYEPXFRHFNGSFT-JCMHNJIXSA-N 0 2 511.003 5.176 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000008451407 553060952 /nfs/dbraw/zinc/06/09/52/553060952.db2.gz CFTQTGVBCFQBIH-VULFUBBASA-N 0 2 559.087 7.218 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000008492226 553075665 /nfs/dbraw/zinc/07/56/65/553075665.db2.gz AXZCMJJWIQXKMZ-OCKHKDLRSA-N 0 2 561.805 5.909 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1Cl ZINC000008744321 553134174 /nfs/dbraw/zinc/13/41/74/553134174.db2.gz PDMWAKFWSNANGL-UDWIEESQSA-N 0 2 503.917 5.362 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000008983636 553196234 /nfs/dbraw/zinc/19/62/34/553196234.db2.gz UNUJJWSQTFLYJR-STZFKDTASA-N 0 2 520.969 5.090 50 10 KKCALN CC[C@@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000009122294 553212131 /nfs/dbraw/zinc/21/21/31/553212131.db2.gz FDBJGAIOFFNWNY-MPGAHLTBSA-N 0 2 522.001 5.409 50 10 KKCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1 ZINC000009271832 553231304 /nfs/dbraw/zinc/23/13/04/553231304.db2.gz ATJRIWUDMPYLSD-MYYYXRDXSA-N 0 2 508.534 6.228 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000009428246 553260401 /nfs/dbraw/zinc/26/04/01/553260401.db2.gz UZDSJLDXBJFSMD-NLULDLIBSA-N 0 2 512.009 6.523 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cc(C)ccc4C)c4ccccc34)C2=O)cc1 ZINC000009463342 553268908 /nfs/dbraw/zinc/26/89/08/553268908.db2.gz XTSBRWPZPVMMMX-DIBXZPPDSA-N 0 2 521.617 5.956 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000009477999 553272412 /nfs/dbraw/zinc/27/24/12/553272412.db2.gz FWXHAWKYFJEXEV-NDENLUEZSA-N 0 2 508.336 5.802 50 10 KKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000012467394 553367664 /nfs/dbraw/zinc/36/76/64/553367664.db2.gz URMZUXDOXWDUJK-GZTJUZNOSA-N 0 2 513.337 5.284 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000013899205 553495233 /nfs/dbraw/zinc/49/52/33/553495233.db2.gz FYXRLAXBSSMENR-HUBZVCNYSA-N 0 2 528.605 5.641 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000013898954 553495245 /nfs/dbraw/zinc/49/52/45/553495245.db2.gz QOEWRWVZIRRRAI-MHWRWJLKSA-N 0 2 506.139 5.682 50 10 KKCALN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000015723341 553535271 /nfs/dbraw/zinc/53/52/71/553535271.db2.gz PDZGMSGWKKUDPJ-GZTJUZNOSA-N 0 2 512.272 5.133 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000017045766 553587402 /nfs/dbraw/zinc/58/74/02/553587402.db2.gz OAGPIYAQEBWYOW-LICLKQGHSA-N 0 2 506.139 5.887 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000017836624 553599979 /nfs/dbraw/zinc/59/99/79/553599979.db2.gz IHUKOMCDWUJSTE-JLPGSUDCSA-N 0 2 504.612 5.140 50 10 KKCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000017836624 553599983 /nfs/dbraw/zinc/59/99/83/553599983.db2.gz IHUKOMCDWUJSTE-JLPGSUDCSA-N 0 2 504.612 5.140 50 10 KKCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791821 553616854 /nfs/dbraw/zinc/61/68/54/553616854.db2.gz RBTSRNMLVNGWJY-UHFFFAOYSA-N 0 2 524.539 6.114 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(Br)cc1 ZINC000097957824 553848781 /nfs/dbraw/zinc/84/87/81/553848781.db2.gz PMGMDWUKSWHIPW-STZFKDTASA-N 0 2 571.811 6.076 50 10 KKCALN CCc1cc(C)cc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097957910 553849514 /nfs/dbraw/zinc/84/95/14/553849514.db2.gz IKZBBOORXBFDPS-UQQQWYQISA-N 0 2 549.421 6.284 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000097957948 553849831 /nfs/dbraw/zinc/84/98/31/553849831.db2.gz MCKBMLOGDWGNLA-FYJGNVAPSA-N 0 2 555.812 6.587 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000097958042 553850822 /nfs/dbraw/zinc/85/08/22/553850822.db2.gz OWJMATCRYDUSQA-VCHYOVAHSA-N 0 2 576.230 6.850 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000097958165 553851733 /nfs/dbraw/zinc/85/17/33/553851733.db2.gz NXDYOMYPCSBGPC-XYGWBWBKSA-N 0 2 571.427 7.087 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097958503 553855213 /nfs/dbraw/zinc/85/52/13/553855213.db2.gz HSWXJWAGOJHEKB-XKZIYDEJSA-N 0 2 555.414 6.583 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000097958501 553855231 /nfs/dbraw/zinc/85/52/31/553855231.db2.gz STKBJHXRBIFCAR-FYJGNVAPSA-N 0 2 599.865 6.692 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000097958626 553856455 /nfs/dbraw/zinc/85/64/55/553856455.db2.gz FFZSUBOUPDGGPU-ULJHMMPZSA-N 0 2 579.447 6.511 50 10 KKCALN Cc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000097958764 553857357 /nfs/dbraw/zinc/85/73/57/553857357.db2.gz LXYUKWSHYIKUIM-KOEQRZSOSA-N 0 2 558.432 6.688 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000097958861 553858303 /nfs/dbraw/zinc/85/83/03/553858303.db2.gz UZKRCCNYWRSIEE-STZFKDTASA-N 0 2 599.865 6.774 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000097958870 553858415 /nfs/dbraw/zinc/85/84/15/553858415.db2.gz PADGUMSMXKZGKQ-WPGBELRESA-N 0 2 535.394 6.495 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000097958900 553858699 /nfs/dbraw/zinc/85/86/99/553858699.db2.gz NZOANQXXLSOUMU-JAIQZWGSSA-N 0 2 529.351 6.617 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097958885 553858718 /nfs/dbraw/zinc/85/87/18/553858718.db2.gz FDAZWEQSVLGGER-KQWNVCNZSA-N 0 2 555.414 6.747 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097959069 553860424 /nfs/dbraw/zinc/86/04/24/553860424.db2.gz POOOLWLXCAKOKM-HMAPJEAMSA-N 0 2 555.414 6.665 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(Br)cc1 ZINC000097959123 553861141 /nfs/dbraw/zinc/86/11/41/553861141.db2.gz NKTANTXLIBVWAW-STZFKDTASA-N 0 2 616.262 6.185 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097959190 553861795 /nfs/dbraw/zinc/86/17/95/553861795.db2.gz QFNLWMYFRZLPTR-XMHGGMMESA-N 0 2 571.811 6.076 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1c[nH]c2ccc(Br)cc12 ZINC000097960582 553872585 /nfs/dbraw/zinc/87/25/85/553872585.db2.gz IWBXRQNAPUGSAL-VROXFSQNSA-N 0 2 544.449 6.905 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(I)o1 ZINC000097960564 553872617 /nfs/dbraw/zinc/87/26/17/553872617.db2.gz AHDWHLFNINORNS-KEBDBYFISA-N 0 2 542.373 5.859 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000097960572 553872640 /nfs/dbraw/zinc/87/26/40/553872640.db2.gz CNNFMTUUPGYVCE-LSCVHKIXSA-N 0 2 702.126 7.455 50 10 KKCALN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c(O)c(I)c1 ZINC000097961004 553874765 /nfs/dbraw/zinc/87/47/65/553874765.db2.gz QDLMYCORFUDGDX-NYYWCZLTSA-N 0 2 608.049 5.193 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cc(C)ccc4C(C)C)c4ccccc34)C2=O)c1 ZINC000033349104 553922136 /nfs/dbraw/zinc/92/21/36/553922136.db2.gz UBSYWYZYGIGSAZ-OVVQPSECSA-N 0 2 521.617 6.967 50 10 KKCALN COc1nccnc1NS(=O)(=O)c1ccc(NC=C2C(C)=NN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000033353692 553926483 /nfs/dbraw/zinc/92/64/83/553926483.db2.gz ISGHTMRAKOOFPC-USHMODERSA-N 0 2 598.729 5.472 50 10 KKCALN Cc1cccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c1 ZINC000097968987 553935503 /nfs/dbraw/zinc/93/55/03/553935503.db2.gz HTUDVEHIBNNLAF-JLPGSUDCSA-N 0 2 544.405 5.662 50 10 KKCALN COc1cccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000097969048 553936223 /nfs/dbraw/zinc/93/62/23/553936223.db2.gz QXEOBXRJUNMLSZ-OYKKKHCWSA-N 0 2 529.980 5.562 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1Cl ZINC000097969416 553940869 /nfs/dbraw/zinc/94/08/69/553940869.db2.gz SOQWULMACZHBDH-MYYYXRDXSA-N 0 2 535.987 6.376 50 10 KKCALN COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCCc1ccccc1 ZINC000097972096 553966099 /nfs/dbraw/zinc/96/60/99/553966099.db2.gz GEKYQPFKUJTVFM-NRFANRHFSA-N 0 2 566.562 5.648 50 10 biogenic KKCALN O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccccc2)cc1 ZINC000035982169 554118539 /nfs/dbraw/zinc/11/85/39/554118539.db2.gz IDNCGJNBTVSPSX-SANMLTNESA-N 0 2 589.402 5.553 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)c1 ZINC000098050591 554175471 /nfs/dbraw/zinc/17/54/71/554175471.db2.gz AEJFISIROGLZOA-COEJQBHMSA-N 0 2 572.064 7.748 50 10 KKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1O ZINC000100041006 554192103 /nfs/dbraw/zinc/19/21/03/554192103.db2.gz JUQOCXYFWBNACJ-KYGWZODQSA-N 0 2 548.647 6.063 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041065 554192161 /nfs/dbraw/zinc/19/21/61/554192161.db2.gz FDHULDKYQKRREM-OZEVPFDHSA-N 0 2 579.875 7.084 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)c1 ZINC000100144802 554230020 /nfs/dbraw/zinc/23/00/20/554230020.db2.gz QLSGBQQPMODKDT-BRPDVVIDSA-N 0 2 558.037 7.440 50 10 KKCALN CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000100159467 554234076 /nfs/dbraw/zinc/23/40/76/554234076.db2.gz ARVUZNSZNGDGIU-KOEQRZSOSA-N 0 2 579.447 5.453 50 10 KKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C2=O)c1 ZINC000100192423 554245063 /nfs/dbraw/zinc/24/50/63/554245063.db2.gz GWJSSNSRZHSUSX-COEJQBHMSA-N 0 2 616.515 7.857 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192898 554245456 /nfs/dbraw/zinc/24/54/56/554245456.db2.gz OJUFNRDVEUVBIY-UDWIEESQSA-N 0 2 521.367 5.012 50 10 KKCALN CCOC(=O)c1c(N=CC2C(=O)N(c3ccc(C)cc3)N=C2C)sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000100209352 554248631 /nfs/dbraw/zinc/24/86/31/554248631.db2.gz QOGKIEJWCRIQJN-ONUIUJJFSA-N 0 2 539.657 7.089 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000100345205 554329853 /nfs/dbraw/zinc/32/98/53/554329853.db2.gz MHVPUGYIBZNZSJ-JAIQZWGSSA-N 0 2 527.360 5.256 50 10 KKCALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000101083475 554579827 /nfs/dbraw/zinc/57/98/27/554579827.db2.gz YWRSTRRIEFQQJS-DEDYPNTBSA-N 0 2 517.394 5.218 50 10 KKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000101083475 554579830 /nfs/dbraw/zinc/57/98/30/554579830.db2.gz YWRSTRRIEFQQJS-DEDYPNTBSA-N 0 2 517.394 5.218 50 10 KKCALN COc1cc(/C=C2\C(=N)N3N=C(c4ccccc4Cl)SC3=NC2=O)ccc1OCCOc1cc(C)ccc1C(C)C ZINC000101473658 554781726 /nfs/dbraw/zinc/78/17/26/554781726.db2.gz OXXSGGIUZNKGQV-JVFPMNIQSA-N 0 2 589.117 6.906 50 10 KKCALN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000102088517 554876974 /nfs/dbraw/zinc/87/69/74/554876974.db2.gz KSGJPHCSDGFVTG-NIVTXAMTSA-N 0 2 544.309 6.654 50 10 KKCALN Cc1cc(C(=O)CSc2nnc(Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000102910410 555142810 /nfs/dbraw/zinc/14/28/10/555142810.db2.gz QNQXPIJZTTZTPH-UHFFFAOYSA-N 0 2 554.638 6.455 50 10 KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccccc1OCCc1ccccc1)CC(=O)O2 ZINC000108449077 571424585 /nfs/dbraw/zinc/42/45/85/571424585.db2.gz KIRMHYWZANMALI-HXUWFJFHSA-N 0 2 552.535 5.345 50 10 biogenic KKCALN O=C1C[C@H](c2ccccc2OCCc2ccccc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449077 571424587 /nfs/dbraw/zinc/42/45/87/571424587.db2.gz KIRMHYWZANMALI-HXUWFJFHSA-N 0 2 552.535 5.345 50 10 biogenic KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000150343339 571458872 /nfs/dbraw/zinc/45/88/72/571458872.db2.gz KPOPVNQLMNQFPQ-USHMODERSA-N 0 2 622.906 7.894 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000150343336 571458878 /nfs/dbraw/zinc/45/88/78/571458878.db2.gz OEXOQRDWBVQJCP-YDZHTSKRSA-N 0 2 638.845 6.352 50 10 KKCALN COC(=O)Cc1c(-c2ccc(Cl)cc2)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000604405099 1071271901 /nfs/dbraw/zinc/27/19/01/1071271901.db2.gz WJLMPCNIUOXGAS-UHFFFAOYSA-N 0 2 508.866 5.065 50 10 KKCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019791822 193885108 /nfs/dbraw/zinc/88/51/08/193885108.db2.gz QFOLCHDCWVUOMA-QZTJIDSGSA-N 0 2 525.523 6.586 50 10 KKCALN Cc1cccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000001830322 551711264 /nfs/dbraw/zinc/71/12/64/551711264.db2.gz VEELESSJSBPIMF-UQQQWYQISA-N 0 2 513.981 6.579 50 10 KKCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000002180291 551785007 /nfs/dbraw/zinc/78/50/07/551785007.db2.gz CCNLGRNFUMNMJE-MHWRWJLKSA-N 0 2 508.188 6.341 50 10 KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(CCCOc2ccccc2Cl)c2ccccc12 ZINC000002237222 552082953 /nfs/dbraw/zinc/08/29/53/552082953.db2.gz MKTJGFQVLXLEQR-JWGURIENSA-N 0 2 517.944 5.569 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000002453260 552124200 /nfs/dbraw/zinc/12/42/00/552124200.db2.gz WLQOBKFXVXHMHL-LPYMAVHISA-N 0 2 545.349 5.027 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1Cl ZINC000002594647 552134246 /nfs/dbraw/zinc/13/42/46/552134246.db2.gz WJIOWHPIUQQIDQ-YBFXNURJSA-N 0 2 538.818 6.829 50 10 KKCALN COc1cc(C(=O)N[C@H](c2ccccc2Cl)c2cc([N+](=O)[O-])c3cccnc3c2O)cc(OC)c1OC ZINC000002921365 552220800 /nfs/dbraw/zinc/22/08/00/552220800.db2.gz IOECJGFZLMIWFK-JOCHJYFZSA-N 0 2 523.929 5.047 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000006075448 552527420 /nfs/dbraw/zinc/52/74/20/552527420.db2.gz FBKDYWGMJUVTNV-OVVQPSECSA-N 0 2 534.612 6.391 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000006600602 552602678 /nfs/dbraw/zinc/60/26/78/552602678.db2.gz OORYONWSTWSUGR-LFVJCYFKSA-N 0 2 516.569 5.767 50 10 KKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000006924965 552980139 /nfs/dbraw/zinc/98/01/39/552980139.db2.gz HWSFNMLIXJHTLK-NZQKXSOJSA-N 0 2 520.210 6.712 50 10 KKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000008437015 553031122 /nfs/dbraw/zinc/03/11/22/553031122.db2.gz SJYCHCMJSNBDIF-JEPNHJGPSA-N 0 2 712.916 8.729 50 10 KKCALN CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1 ZINC000008712148 553126163 /nfs/dbraw/zinc/12/61/63/553126163.db2.gz RPQIMWODPYHSLD-CIAFOILYSA-N 0 2 557.861 7.190 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008738363 553130661 /nfs/dbraw/zinc/13/06/61/553130661.db2.gz CXFKIFMPBJHSLK-ORSBSLGDSA-N 0 2 521.617 6.495 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000008843092 553165277 /nfs/dbraw/zinc/16/52/77/553165277.db2.gz URTSOCWZMGFRNA-HUBZVCNYSA-N 0 2 528.605 5.641 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000008997507 553197784 /nfs/dbraw/zinc/19/77/84/553197784.db2.gz ADAQNWAIOMBGAM-ZXVVBBHZSA-N 0 2 507.590 5.852 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009075976 553207490 /nfs/dbraw/zinc/20/74/90/553207490.db2.gz NHSYQJXQYKDROL-ATGXDJACSA-N 0 2 521.617 6.209 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009075891 553207543 /nfs/dbraw/zinc/20/75/43/553207543.db2.gz SMIFZZYBCIWNLO-DIBXZPPDSA-N 0 2 507.590 5.648 50 10 KKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1cccn1-c1ccccc1F ZINC000009265212 553229849 /nfs/dbraw/zinc/22/98/49/553229849.db2.gz LNOQJFAVBBOQBZ-MYYYXRDXSA-N 0 2 509.581 5.751 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 ZINC000009428518 553260602 /nfs/dbraw/zinc/26/06/02/553260602.db2.gz XUXPYWHLIHKXGZ-OYJNRBEISA-N 0 2 520.427 6.037 50 10 KKCALN Cc1ccc(C(C)C)c(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000013551734 553470460 /nfs/dbraw/zinc/47/04/60/553470460.db2.gz BYWCIFJXSCWJCX-ONUIUJJFSA-N 0 2 525.580 5.958 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O ZINC000097944355 553769318 /nfs/dbraw/zinc/76/93/18/553769318.db2.gz CJNFQOYUGCECFM-QNGOZBTKSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=CC1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000097944355 553769321 /nfs/dbraw/zinc/76/93/21/553769321.db2.gz CJNFQOYUGCECFM-QNGOZBTKSA-N 0 2 511.003 5.176 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097958508 553855203 /nfs/dbraw/zinc/85/52/03/553855203.db2.gz IWKRCZBBEQYGAH-HMAPJEAMSA-N 0 2 599.865 6.774 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000097958529 553855424 /nfs/dbraw/zinc/85/54/24/553855424.db2.gz IKBRCMFRHUSLIN-XQNSMLJCSA-N 0 2 534.996 6.320 50 10 KKCALN CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097958669 553856844 /nfs/dbraw/zinc/85/68/44/553856844.db2.gz PEKLMEXTJNLCFB-JBASAIQMSA-N 0 2 625.519 7.740 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097958711 553857091 /nfs/dbraw/zinc/85/70/91/553857091.db2.gz AGANSFMLUINVLB-UCQKPKSFSA-N 0 2 613.892 7.083 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000097958745 553857386 /nfs/dbraw/zinc/85/73/86/553857386.db2.gz YOHQBWIFMZMVMZ-RGVLZGJSSA-N 0 2 590.257 7.240 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000097958763 553857454 /nfs/dbraw/zinc/85/74/54/553857454.db2.gz QALJANFJLAZICY-CIAFOILYSA-N 0 2 525.388 6.786 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097958851 553858344 /nfs/dbraw/zinc/85/83/44/553858344.db2.gz DWFDKJHVRFHDBI-BKUYFWCQSA-N 0 2 541.387 6.275 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000097958884 553858736 /nfs/dbraw/zinc/85/87/36/553858736.db2.gz RTZLFGQGBUKQMZ-LPYMAVHISA-N 0 2 599.865 6.692 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1cccc(C)c1 ZINC000097958909 553858760 /nfs/dbraw/zinc/85/87/60/553858760.db2.gz LGAWPYRLDJZXDF-FYJGNVAPSA-N 0 2 521.367 5.852 50 10 KKCALN CCC(=Nc1cc(Cl)ccc1OC)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000097958939 553859088 /nfs/dbraw/zinc/85/90/88/553859088.db2.gz ZBRKCJJGPYOMBF-NCELDCMTSA-N 0 2 569.539 7.883 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000097958966 553859345 /nfs/dbraw/zinc/85/93/45/553859345.db2.gz BJYLXSAMZZRSFW-XQNSMLJCSA-N 0 2 581.419 5.821 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc(C3CCCCC3)cc2)c1 ZINC000097959024 553860045 /nfs/dbraw/zinc/86/00/45/553860045.db2.gz KZCSKVICGGEPDF-VFCFBJKWSA-N 0 2 589.486 7.461 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc(OCc2cccc3ccccc32)c1 ZINC000097959112 553860687 /nfs/dbraw/zinc/86/06/87/553860687.db2.gz IXZLSOYHBXXBEP-PCLIKHOPSA-N 0 2 527.374 6.688 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000097959187 553861408 /nfs/dbraw/zinc/86/14/08/553861408.db2.gz QEVFBEPNAZMROT-JAIQZWGSSA-N 0 2 573.802 6.726 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(OCCOc2ccc(Br)cc2)cc1 ZINC000097959219 553861732 /nfs/dbraw/zinc/86/17/32/553861732.db2.gz KUXZSXRMPGEYSB-PXLXIMEGSA-N 0 2 541.785 6.067 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000097959196 553861759 /nfs/dbraw/zinc/86/17/59/553861759.db2.gz QHFJYSULOSSEDK-XGDNCFSYSA-N 0 2 533.024 7.126 50 10 KKCALN CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097959416 553863607 /nfs/dbraw/zinc/86/36/07/553863607.db2.gz FXGIIBYOGCHSRG-KQBNZFRXSA-N 0 2 563.448 6.927 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCCOc1cccc(OC)c1 ZINC000097959443 553863669 /nfs/dbraw/zinc/86/36/69/553863669.db2.gz LOLUWXWTVJLUBR-OEAKJJBVSA-N 0 2 611.445 5.830 50 10 KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3cccc4ccccc43)cc2)c(C(C)(C)CC)c1 ZINC000097962862 553885723 /nfs/dbraw/zinc/88/57/23/553885723.db2.gz OBTOFLITCXQTEV-JTHVEKMRSA-N 0 2 826.225 11.435 50 10 KKCALN CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)cc2)c(C(C)(C)CC)c1 ZINC000097962914 553886040 /nfs/dbraw/zinc/88/60/40/553886040.db2.gz YETRPNXXWMFMAX-SCJSMODBSA-N 0 2 806.191 10.291 50 10 KKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1CSc1ccccn1 ZINC000097966363 553908392 /nfs/dbraw/zinc/90/83/92/553908392.db2.gz KRMFNFMGFVNKBK-UYRXBGFRSA-N 0 2 571.396 5.494 50 10 KKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097966426 553908624 /nfs/dbraw/zinc/90/86/24/553908624.db2.gz ZEGRJCXSUQTECL-UCQKPKSFSA-N 0 2 564.392 5.502 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000097967569 553920223 /nfs/dbraw/zinc/92/02/23/553920223.db2.gz AQOOSPCTYWMEIH-NDENLUEZSA-N 0 2 545.764 5.223 50 10 KKCALN CCCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000033348148 553922112 /nfs/dbraw/zinc/92/21/12/553922112.db2.gz RMHLKOKKEOHJFB-GZTJUZNOSA-N 0 2 503.349 5.152 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971918 553964003 /nfs/dbraw/zinc/96/40/03/553964003.db2.gz UOQALGJNBNTZHG-NRFANRHFSA-N 0 2 614.603 5.313 50 10 biogenic KKCALN COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCc1ccc(C(C)C)cc1 ZINC000097972082 553965771 /nfs/dbraw/zinc/96/57/71/553965771.db2.gz BBUXXPRTIXHYTG-QHCPKHFHSA-N 0 2 594.616 6.729 50 10 biogenic KKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000100148902 554230993 /nfs/dbraw/zinc/23/09/93/554230993.db2.gz BWOWWNUNCWWQPW-HMAPJEAMSA-N 0 2 545.846 5.622 50 10 KKCALN CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000100192425 554245145 /nfs/dbraw/zinc/24/51/45/554245145.db2.gz RPFRVLHPSTZGPD-JDCMOKTRSA-N 0 2 609.682 7.271 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000100192788 554245190 /nfs/dbraw/zinc/24/51/90/554245190.db2.gz XKLKEMUORVQLJW-USHMODERSA-N 0 2 589.007 7.039 50 10 KKCALN CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000100222804 554252063 /nfs/dbraw/zinc/25/20/63/554252063.db2.gz FDMLXFYGTMVSNW-WEMUVCOSSA-N 0 2 609.682 7.271 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000100230106 554255756 /nfs/dbraw/zinc/25/57/56/554255756.db2.gz YDQPJPFRXPDSBK-JCMHNJIXSA-N 0 2 579.447 5.589 50 10 KKCALN O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CC[NH+](CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000100900931 554514422 /nfs/dbraw/zinc/51/44/22/554514422.db2.gz NDGSGOFGHXMTPD-VWLOTQADSA-N 0 2 589.463 5.830 50 10 KKCALN COC(=O)c1ccc(NC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1 ZINC000100918880 554520514 /nfs/dbraw/zinc/52/05/14/554520514.db2.gz PGRHMMJZPWJKHL-JLPGSUDCSA-N 0 2 549.077 6.617 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000100956417 554539609 /nfs/dbraw/zinc/53/96/09/554539609.db2.gz OOFCPUDYZDNVLU-DBZAVIBRSA-N 0 2 526.420 6.054 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1Cl ZINC000100965389 554543233 /nfs/dbraw/zinc/54/32/33/554543233.db2.gz YGHMOXBELPWLRC-UCQKPKSFSA-N 0 2 534.399 6.002 50 10 KKCALN COc1ccc(NC(=O)c2c(NS(=O)(=O)c3cc(Br)ccc3Br)sc3c2CCCC3)cc1 ZINC000102927226 555151984 /nfs/dbraw/zinc/15/19/84/555151984.db2.gz OCONLWAAKQKULB-UHFFFAOYSA-N 0 2 600.354 6.214 50 10 KKCALN COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108448364 571424249 /nfs/dbraw/zinc/42/42/49/571424249.db2.gz STZBCCKTMKALQZ-JOCHJYFZSA-N 0 2 566.562 5.648 50 10 biogenic KKCALN COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2OC)cc1 ZINC000108449172 571424762 /nfs/dbraw/zinc/42/47/62/571424762.db2.gz NOAJETMPTNPIFW-NRFANRHFSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)cc2OC)cc1 ZINC000108449172 571424763 /nfs/dbraw/zinc/42/47/63/571424763.db2.gz NOAJETMPTNPIFW-NRFANRHFSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN CCOC(=O)C1=C(C(=O)OCC)SC(=C2c3cc(OCC)ccc3N(C(=O)CSc3nc4ccccc4o3)C(C)(C)C2=S)S1 ZINC000150440799 571498224 /nfs/dbraw/zinc/49/82/24/571498224.db2.gz TUHOUCFFXFOPBM-UHFFFAOYSA-N 0 2 670.856 7.000 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653025 571525786 /nfs/dbraw/zinc/52/57/86/571525786.db2.gz NTIFKBVHMXEHLY-QFIPXVFZSA-N 0 2 656.640 5.248 50 10 biogenic KKCALN COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653023 571525794 /nfs/dbraw/zinc/52/57/94/571525794.db2.gz NTIFKBVHMXEHLY-JOCHJYFZSA-N 0 2 656.640 5.248 50 10 biogenic KKCALN CC(=O)N(C)c1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000252462659 572261337 /nfs/dbraw/zinc/26/13/37/572261337.db2.gz VELCCURPEAHQQP-FQEVSTJZSA-N 0 2 511.405 5.430 50 10 KKCALN COCC[NH+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1O)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729818 1069829666 /nfs/dbraw/zinc/82/96/66/1069829666.db2.gz KJMLANPYRLEICF-ABYGYWHVSA-N 0 2 518.698 5.419 50 10 KKCALN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1cc(Br)c(O)c(Br)c1 ZINC000000665076 551516708 /nfs/dbraw/zinc/51/67/08/551516708.db2.gz SQTIDZGKKIPQOI-VZUCSPMQSA-N 0 2 561.049 5.351 50 10 KKCALN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c(O)c(Br)c1 ZINC000000852837 551549810 /nfs/dbraw/zinc/54/98/10/551549810.db2.gz WRJCUIVJVIKXQY-NYYWCZLTSA-N 0 2 561.049 5.351 50 10 KKCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000001010892 551596774 /nfs/dbraw/zinc/59/67/74/551596774.db2.gz HNBANFFCKHJOHK-GZTJUZNOSA-N 0 2 531.815 6.076 50 10 KKCALN Cc1cccc(C)c1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000001816802 551707861 /nfs/dbraw/zinc/70/78/61/551707861.db2.gz SCJZQJNFSYPJOH-JLPGSUDCSA-N 0 2 513.981 5.861 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000002063302 551744354 /nfs/dbraw/zinc/74/43/54/551744354.db2.gz AZMFYYNXVOYKME-CIAFOILYSA-N 0 2 525.388 5.946 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4c(C)cccc4C)c4ccccc34)C2=O)cc1Cl ZINC000002210191 551794011 /nfs/dbraw/zinc/79/40/11/551794011.db2.gz GMAAARQWMWIMHU-IWIPYMOSSA-N 0 2 528.008 5.965 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4cc(C)cc(C)c4)c4ccccc34)C2=O)cc1 ZINC000002218154 551795420 /nfs/dbraw/zinc/79/54/20/551795420.db2.gz CKUDBJXHAFXBMG-TURZUDJPSA-N 0 2 521.617 6.160 50 10 KKCALN Cc1cc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)ccc1Cl ZINC000002238277 551798575 /nfs/dbraw/zinc/79/85/75/551798575.db2.gz ATVBJDPBZCRZRA-HAHDFKILSA-N 0 2 517.944 5.488 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000002240810 551799167 /nfs/dbraw/zinc/79/91/67/551799167.db2.gz QTQARUNMDXSEGZ-NDENLUEZSA-N 0 2 524.791 6.316 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000002244407 551799377 /nfs/dbraw/zinc/79/93/77/551799377.db2.gz LMKFBTKGGPJHOS-FYJGNVAPSA-N 0 2 500.898 5.122 50 10 KKCALN CC[C@@H](C)c1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002262760 552085021 /nfs/dbraw/zinc/08/50/21/552085021.db2.gz MODXMPNDBDOFTJ-TYRKEJLSSA-N 0 2 525.580 6.039 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000002447954 552122069 /nfs/dbraw/zinc/12/20/69/552122069.db2.gz DQPSTXVJBGAMRB-LDADJPATSA-N 0 2 518.784 5.707 50 10 KKCALN O=S(=O)(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc(Br)ccc1Br ZINC000003290168 552340495 /nfs/dbraw/zinc/34/04/95/552340495.db2.gz MZHJUKUSQQAVRU-UHFFFAOYSA-N 0 2 550.297 6.803 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004047885 552431387 /nfs/dbraw/zinc/43/13/87/552431387.db2.gz YEYKHRZPUHLEJK-WPWMEQJKSA-N 0 2 552.612 6.128 50 10 KKCALN CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000004047889 552431394 /nfs/dbraw/zinc/43/13/94/552431394.db2.gz XPIRYKWANOAKIB-OFWBYEQRSA-N 0 2 616.073 7.308 50 10 KKCALN CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc5ccccc5c4)c(Br)c3)C2=O)cc1 ZINC000006075446 552527415 /nfs/dbraw/zinc/52/74/15/552527415.db2.gz MVYCJESDMMREHZ-YZSQISJMSA-N 0 2 583.482 7.145 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccccc1F ZINC000006600656 552602708 /nfs/dbraw/zinc/60/27/08/552602708.db2.gz SQJVGOBEIZDQLU-XQNSMLJCSA-N 0 2 516.569 5.767 50 10 KKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450471 553058320 /nfs/dbraw/zinc/05/83/20/553058320.db2.gz BWFPWCOLEBKVDW-KBVAKVRCSA-N 0 2 570.693 6.777 50 10 KKCALN Cc1cccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1C ZINC000008743670 553134007 /nfs/dbraw/zinc/13/40/07/553134007.db2.gz WGZNBXRXDMRWKX-KOEQRZSOSA-N 0 2 511.553 6.373 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000008916039 553186574 /nfs/dbraw/zinc/18/65/74/553186574.db2.gz USYSBRJRJUGORK-HMAPJEAMSA-N 0 2 520.969 5.090 50 10 KKCALN C[C@H](COc1ccccc1)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000008984804 553196413 /nfs/dbraw/zinc/19/64/13/553196413.db2.gz YKWOBAAPHJCCEQ-QVWJKXSPSA-N 0 2 513.981 5.881 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000008984936 553196436 /nfs/dbraw/zinc/19/64/36/553196436.db2.gz WZAGMFKEOPUIJT-QJOMJCCJSA-N 0 2 520.969 5.253 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccc(C)cc4C)c4ccccc34)C2=O)cc1 ZINC000009313282 553241144 /nfs/dbraw/zinc/24/11/44/553241144.db2.gz SITNHSJFYMFBDS-DIBXZPPDSA-N 0 2 521.617 6.796 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cc(C)ccc4C)c4ccccc34)C2=O)cc1 ZINC000009425284 553259314 /nfs/dbraw/zinc/25/93/14/553259314.db2.gz JUELUIAGLJOJFX-ITYLOYPMSA-N 0 2 507.590 5.566 50 10 KKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009427619 553259975 /nfs/dbraw/zinc/25/99/75/553259975.db2.gz SKDVKKJURSALRA-ATGXDJACSA-N 0 2 521.617 6.209 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000013786252 553490678 /nfs/dbraw/zinc/49/06/78/553490678.db2.gz HHJQIUKHHNKRSR-BOPFTXTBSA-N 0 2 505.246 5.394 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000013800011 553491273 /nfs/dbraw/zinc/49/12/73/553491273.db2.gz YPPGLNQDNHNYTJ-YBEGLDIGSA-N 0 2 506.139 6.523 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000013801949 553491572 /nfs/dbraw/zinc/49/15/72/553491572.db2.gz ZJQVCYODMVMGSP-GDNBJRDFSA-N 0 2 506.139 5.682 50 10 KKCALN CC[C@@H](C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000017196490 553590246 /nfs/dbraw/zinc/59/02/46/553590246.db2.gz PONOWPFTXVZZAE-WCIBBKAISA-N 0 2 506.002 5.913 50 10 KKCALN Cc1[nH]n(-c2ccccc2C)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccccc3C)N=C2C)ccc1O ZINC000095470884 553701355 /nfs/dbraw/zinc/70/13/55/553701355.db2.gz XKZOFPHXEWXVTQ-WPHIWBHXSA-N 0 2 520.593 5.446 50 10 KKCALN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(Cc5ccccc5)CC4)c3oc2C(F)(F)F)c1 ZINC000022043208 553723219 /nfs/dbraw/zinc/72/32/19/553723219.db2.gz MLCAYJXERRBVIA-UHFFFAOYSA-N 0 2 538.566 6.244 50 10 KKCALN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](Cc5ccccc5)CC4)c3oc2C(F)(F)F)c1 ZINC000022043208 553723221 /nfs/dbraw/zinc/72/32/21/553723221.db2.gz MLCAYJXERRBVIA-UHFFFAOYSA-N 0 2 538.566 6.244 50 10 KKCALN COC(=O)C[C@H](c1cccc(OC)c1OC(C)C)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222062 553730989 /nfs/dbraw/zinc/73/09/89/553730989.db2.gz APKTVAXJXJTEFF-GOSISDBHSA-N 0 2 520.534 5.068 50 10 biogenic KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000027522848 553829323 /nfs/dbraw/zinc/82/93/23/553829323.db2.gz UCKCMHJYPYDLCV-UQQQWYQISA-N 0 2 514.578 5.975 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000097958464 553854773 /nfs/dbraw/zinc/85/47/73/553854773.db2.gz RNYNSEBYMLCAAR-UCQKPKSFSA-N 0 2 613.892 7.083 50 10 KKCALN COc1cccc(OCCOc2c(Cl)cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)c1 ZINC000097958496 553855255 /nfs/dbraw/zinc/85/52/55/553855255.db2.gz SQJFWWPHIBWTRX-MTJSOVHGSA-N 0 2 601.837 6.084 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097958668 553856856 /nfs/dbraw/zinc/85/68/56/553856856.db2.gz CKSJWSYJQUVSST-JCMHNJIXSA-N 0 2 541.387 6.357 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000097958732 553857416 /nfs/dbraw/zinc/85/74/16/553857416.db2.gz KMBYQLJJJQSVJJ-MTJSOVHGSA-N 0 2 614.290 7.004 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000097959161 553861333 /nfs/dbraw/zinc/86/13/33/553861333.db2.gz OWTAUHKGMHXWIP-PXLXIMEGSA-N 0 2 565.420 6.039 50 10 KKCALN Cc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2)c1 ZINC000097959184 553861425 /nfs/dbraw/zinc/86/14/25/553861425.db2.gz OGFZTFRNWAQZFZ-JLPGSUDCSA-N 0 2 535.394 6.030 50 10 KKCALN Cc1c(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000097960541 553872245 /nfs/dbraw/zinc/87/22/45/553872245.db2.gz ANCHMGAZXMYVCN-MYYYXRDXSA-N 0 2 542.433 6.884 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000097960571 553872697 /nfs/dbraw/zinc/87/26/97/553872697.db2.gz QVEWNCAWOSFMGE-OCKHKDLRSA-N 0 2 669.153 8.003 50 10 KKCALN Cc1ccc(Sc2oc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1 ZINC000097962807 553885709 /nfs/dbraw/zinc/88/57/09/553885709.db2.gz XCQKCWXOLMOUSG-LICLKQGHSA-N 0 2 517.788 6.662 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1Cl ZINC000097966860 553911266 /nfs/dbraw/zinc/91/12/66/553911266.db2.gz QQQFGMTVXGXESP-JAIQZWGSSA-N 0 2 538.818 6.829 50 10 KKCALN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Cl)cc(Br)c1O ZINC000097968000 553926074 /nfs/dbraw/zinc/92/60/74/553926074.db2.gz IQBCBPOXIHSKBC-LFYBBSHMSA-N 0 2 516.598 5.242 50 10 KKCALN Cc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000097969484 553941517 /nfs/dbraw/zinc/94/15/17/553941517.db2.gz DZIGOKLVJNYMPM-KQWNVCNZSA-N 0 2 544.405 5.662 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000097970969 553959814 /nfs/dbraw/zinc/95/98/14/553959814.db2.gz MTMOGBWGXOUCKA-NDENLUEZSA-N 0 2 543.215 6.126 50 10 KKCALN Cc1cc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)ccc1Cl ZINC000097970968 553959839 /nfs/dbraw/zinc/95/98/39/553959839.db2.gz KFLNEIWGUCQHPO-JLPGSUDCSA-N 0 2 531.971 6.082 50 10 KKCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000097971945 553964221 /nfs/dbraw/zinc/96/42/21/553964221.db2.gz ABESYBAHLMTJFN-QFIPXVFZSA-N 0 2 608.599 5.583 50 10 biogenic KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192506 554245057 /nfs/dbraw/zinc/24/50/57/554245057.db2.gz LGBRXZLUZRYNOL-LPYMAVHISA-N 0 2 549.421 5.710 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100193058 554245515 /nfs/dbraw/zinc/24/55/15/554245515.db2.gz WRJFTRYSAQIQTG-BRPDVVIDSA-N 0 2 558.037 7.440 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100192833 554245524 /nfs/dbraw/zinc/24/55/24/554245524.db2.gz HDIUFSCORYGLNS-UDWIEESQSA-N 0 2 541.785 5.357 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100194004 554245818 /nfs/dbraw/zinc/24/58/18/554245818.db2.gz MYTOEMPXMSCHFM-BRPDVVIDSA-N 0 2 618.487 7.249 50 10 KKCALN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C4C5CC6CC(C5)CC4C6)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000100218428 554251515 /nfs/dbraw/zinc/25/15/15/554251515.db2.gz DVRMHQPRFDVCEJ-DXJNIWACSA-N 0 2 598.703 6.486 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCc1ccccc1F ZINC000100222398 554252045 /nfs/dbraw/zinc/25/20/45/554252045.db2.gz OXMZLQNNETUZTR-RWPZCVJISA-N 0 2 580.656 6.548 50 10 KKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000100225023 554252732 /nfs/dbraw/zinc/25/27/32/554252732.db2.gz WAZFSUPKTFPWPX-YSMPRRRNSA-N 0 2 551.559 5.473 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100229202 554254602 /nfs/dbraw/zinc/25/46/02/554254602.db2.gz YBLBTYUVTIAXBY-GGMSWHNTSA-N 0 2 558.631 5.732 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100229183 554254650 /nfs/dbraw/zinc/25/46/50/554254650.db2.gz OOBKTBOKGROLLO-HOSHDJOUSA-N 0 2 542.632 6.031 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100230245 554256192 /nfs/dbraw/zinc/25/61/92/554256192.db2.gz XYVRAQDUTMZTAW-XOASYVKCSA-N 0 2 577.077 6.685 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCCOc4ccc(C)c(C)c4)c(OC)c3)C2=O)cc1 ZINC000100270753 554269345 /nfs/dbraw/zinc/26/93/45/554269345.db2.gz FTOSTQYKAICJJS-UCQKPKSFSA-N 0 2 550.995 5.098 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100320257 554304770 /nfs/dbraw/zinc/30/47/70/554304770.db2.gz RPUXGQNXOFVGSX-CIAFOILYSA-N 0 2 535.394 5.320 50 10 KKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000100320490 554304910 /nfs/dbraw/zinc/30/49/10/554304910.db2.gz FHQWBPXESLTYCY-ODLFYWEKSA-N 0 2 555.812 5.665 50 10 KKCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2c1O ZINC000100739182 554462143 /nfs/dbraw/zinc/46/21/43/554462143.db2.gz QISAGQRSEGILEA-QFIPXVFZSA-N 0 2 537.556 5.636 50 10 KKCALN O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000100901006 554514681 /nfs/dbraw/zinc/51/46/81/554514681.db2.gz HXSFCCFOLOLGRI-VWLOTQADSA-N 0 2 557.446 5.090 50 10 KKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 ZINC000100931052 554527091 /nfs/dbraw/zinc/52/70/91/554527091.db2.gz GFTKQGOJYBKPHK-XSFVSMFZSA-N 0 2 545.846 5.622 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1Cl ZINC000100963305 554542931 /nfs/dbraw/zinc/54/29/31/554542931.db2.gz PMMODFVLRCUWER-HAHDFKILSA-N 0 2 529.980 5.357 50 10 KKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 ZINC000101148371 554656549 /nfs/dbraw/zinc/65/65/49/554656549.db2.gz YKQMYJKLWNDTRI-XSFVSMFZSA-N 0 2 545.846 5.622 50 10 KKCALN Cc1cccc(OCCCn2cc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000102463838 554935483 /nfs/dbraw/zinc/93/54/83/554935483.db2.gz KCJBTPGKXUHCKW-PCLIKHOPSA-N 0 2 528.008 6.047 50 10 KKCALN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1N=CC1C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)N=C1C ZINC000102572376 554971009 /nfs/dbraw/zinc/97/10/09/554971009.db2.gz BKCQARYXSLYCIR-DXJNIWACSA-N 0 2 533.720 7.292 50 10 KKCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1c(Br)cc(Br)cc1Br ZINC000103877858 571368531 /nfs/dbraw/zinc/36/85/31/571368531.db2.gz TUDPIVGPTMRYTC-UKTHLTGXSA-N 0 2 514.015 5.693 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447834 571423874 /nfs/dbraw/zinc/42/38/74/571423874.db2.gz QJMYSYARRDTJSK-DEOSSOPVSA-N 0 2 624.642 5.837 50 10 biogenic KKCALN COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccccc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448720 571424402 /nfs/dbraw/zinc/42/44/02/571424402.db2.gz HAHCOVJCZSVKSS-HSZRJFAPSA-N 0 2 582.605 5.902 50 10 biogenic KKCALN COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2OC)cc1 ZINC000108449174 571424742 /nfs/dbraw/zinc/42/47/42/571424742.db2.gz NOAJETMPTNPIFW-OAQYLSRUSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)cc2OC)cc1 ZINC000108449174 571424743 /nfs/dbraw/zinc/42/47/43/571424743.db2.gz NOAJETMPTNPIFW-OAQYLSRUSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108451534 571425809 /nfs/dbraw/zinc/42/58/09/571425809.db2.gz IBIZKNUAUUSVCQ-NRFANRHFSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000108451534 571425812 /nfs/dbraw/zinc/42/58/12/571425812.db2.gz IBIZKNUAUUSVCQ-NRFANRHFSA-N 0 2 612.587 5.362 50 10 biogenic KKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000150604056 571522673 /nfs/dbraw/zinc/52/26/73/571522673.db2.gz SJYCHCMJSNBDIF-OJYCWLPVSA-N 0 2 712.916 8.729 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150652972 571525792 /nfs/dbraw/zinc/52/57/92/571525792.db2.gz JFIHYHJHQKUDKD-QFIPXVFZSA-N 0 2 656.640 5.248 50 10 biogenic KKCALN COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653691 571526185 /nfs/dbraw/zinc/52/61/85/571526185.db2.gz HSDUGYIJMAUSEC-QHCPKHFHSA-N 0 2 657.628 5.229 50 10 biogenic KKCALN Cc1c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000220961655 571604198 /nfs/dbraw/zinc/60/41/98/571604198.db2.gz DPPKHQGGRCARAU-LPYMAVHISA-N 0 2 538.818 6.625 50 10 KKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000248147244 572255519 /nfs/dbraw/zinc/25/55/19/572255519.db2.gz XXBJCPKIUIVABD-CYFREDJKSA-N 0 2 550.236 6.721 50 10 KKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000248244038 572257008 /nfs/dbraw/zinc/25/70/08/572257008.db2.gz KQZBLPIXJVSYRH-REWPJTCUSA-N 0 2 510.204 7.257 50 10 KKCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc(OCCc3ccc4c(c3)CCO4)c1)CC(=O)O2 ZINC000217677059 1071292248 /nfs/dbraw/zinc/29/22/48/1071292248.db2.gz ILOOSMBALVTUAC-QFIPXVFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN O=C1C[C@@H](c2cccc(OCCc3ccc4c(c3)CCO4)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217677059 1071292255 /nfs/dbraw/zinc/29/22/55/1071292255.db2.gz ILOOSMBALVTUAC-QFIPXVFZSA-N 0 2 594.572 5.280 50 10 biogenic KKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000002222009 551796282 /nfs/dbraw/zinc/79/62/82/551796282.db2.gz CFXAZDCUXVWRFY-SRZZPIQSSA-N 0 2 508.336 6.642 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000002252203 551801728 /nfs/dbraw/zinc/80/17/28/551801728.db2.gz GLNSSUNKLZPCLB-QQXSKIMKSA-N 0 2 505.961 7.003 50 10 KKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000002308375 552090658 /nfs/dbraw/zinc/09/06/58/552090658.db2.gz PVENTLGKGMUWOD-XKZIYDEJSA-N 0 2 500.898 5.758 50 10 KKCALN Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000002365056 552103704 /nfs/dbraw/zinc/10/37/04/552103704.db2.gz XCTBTPXRNMSJHZ-UCQKPKSFSA-N 0 2 514.379 5.427 50 10 KKCALN COc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002594461 552134051 /nfs/dbraw/zinc/13/40/51/552134051.db2.gz QMHWARINLGKDLV-UQQQWYQISA-N 0 2 513.525 5.765 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002969992 552243271 /nfs/dbraw/zinc/24/32/71/552243271.db2.gz UQWTWWCBSGVMLM-GIJQJNRQSA-N 0 2 561.805 5.997 50 10 KKCALN Nc1ccc(Oc2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000003187909 552301573 /nfs/dbraw/zinc/30/15/73/552301573.db2.gz NSGOWEJBESJWAK-UHFFFAOYSA-N 0 2 517.998 6.202 50 10 KKCALN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc(NS(=O)(=O)c5cccs5)ccc4O)cc3)sc2c1 ZINC000003227937 552313870 /nfs/dbraw/zinc/31/38/70/552313870.db2.gz IFXVDDAYHAAVFV-UHFFFAOYSA-N 0 2 579.681 5.635 50 10 KKCALN O=C([O-])c1ccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003742013 552413513 /nfs/dbraw/zinc/41/35/13/552413513.db2.gz QVQXEHAFKVTPCL-UHFFFAOYSA-N 0 2 517.545 5.203 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4cccc5ccccc54)c(OC)c3)C2=O)cc1 ZINC000004456494 552461323 /nfs/dbraw/zinc/46/13/23/552461323.db2.gz VSCJWOBYGFMCFA-OYKKKHCWSA-N 0 2 542.975 6.596 50 10 KKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)c1 ZINC000006442283 552584848 /nfs/dbraw/zinc/58/48/48/552584848.db2.gz PALXTBPUHAENLR-ZTKZIYFRSA-N 0 2 568.589 6.694 50 10 KKCALN CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4cc([N+](=O)[O-])ccc4O)C3=O)o2)cc1 ZINC000006599949 552601895 /nfs/dbraw/zinc/60/18/95/552601895.db2.gz HRWZXIZEWLGFOO-CJLVFECKSA-N 0 2 522.513 6.208 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc2ccccc21 ZINC000008407238 553007902 /nfs/dbraw/zinc/00/79/02/553007902.db2.gz YNEOAPBDKOFDGR-XHPQRKPJSA-N 0 2 536.584 5.671 50 10 KKCALN CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(I)cc4)c(Br)c3)C2=O)cc1 ZINC000008417797 553013059 /nfs/dbraw/zinc/01/30/59/553013059.db2.gz WSWGUKIWUWKEJN-HYARGMPZSA-N 0 2 659.318 6.597 50 10 KKCALN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(I)c(O)c(I)c1 ZINC000008441001 553039260 /nfs/dbraw/zinc/03/92/60/553039260.db2.gz CCQAHFPZPIUJAL-NYYWCZLTSA-N 0 2 655.049 5.036 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C2=O)cc1 ZINC000008842845 553164982 /nfs/dbraw/zinc/16/49/82/553164982.db2.gz XAPHSJLKYWTISS-ANYBSYGZSA-N 0 2 523.592 6.786 50 10 KKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000008843001 553165258 /nfs/dbraw/zinc/16/52/58/553165258.db2.gz KJNVKGPWVCKCNF-WPWMEQJKSA-N 0 2 520.585 6.217 50 10 KKCALN CC[C@@H](C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000008914946 553186127 /nfs/dbraw/zinc/18/61/27/553186127.db2.gz FDBJGAIOFFNWNY-OZHVRZOASA-N 0 2 522.001 5.613 50 10 KKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009076351 553207918 /nfs/dbraw/zinc/20/79/18/553207918.db2.gz CHCBKVKAMQAIBB-UFAQQFSPSA-N 0 2 512.009 6.523 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000009144620 553213763 /nfs/dbraw/zinc/21/37/63/553213763.db2.gz VYAZRKZWYGRHOE-UQQQWYQISA-N 0 2 514.578 5.135 50 10 KKCALN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000009301240 553236019 /nfs/dbraw/zinc/23/60/19/553236019.db2.gz PQIMDMRQUKTHFG-CPNJWEJPSA-N 0 2 510.413 6.073 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000009731034 553302287 /nfs/dbraw/zinc/30/22/87/553302287.db2.gz RBUGHBUFIZECAR-JWGURIENSA-N 0 2 520.969 5.171 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000013571227 553473898 /nfs/dbraw/zinc/47/38/98/553473898.db2.gz HHJQIUKHHNKRSR-GZTJUZNOSA-N 0 2 505.246 6.235 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000013800082 553491243 /nfs/dbraw/zinc/49/12/43/553491243.db2.gz OAGPIYAQEBWYOW-YVLHZVERSA-N 0 2 506.139 5.682 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OC ZINC000013914682 553495416 /nfs/dbraw/zinc/49/54/16/553495416.db2.gz JDXSSMXYZWWTRP-CFRMEGHHSA-N 0 2 500.595 5.228 50 10 KKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc5ccccc54)c(OC)c3)C2=O)cc1 ZINC000016216940 553557039 /nfs/dbraw/zinc/55/70/39/553557039.db2.gz PBIMSHSKRITLTC-XYGWBWBKSA-N 0 2 508.530 5.102 50 10 KKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000016694237 553573880 /nfs/dbraw/zinc/57/38/80/553573880.db2.gz URXGSABCTBZLLV-HMAPJEAMSA-N 0 2 501.395 5.513 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccn1-c1cccc(C(F)(F)F)c1 ZINC000020210208 553610283 /nfs/dbraw/zinc/61/02/83/553610283.db2.gz UWEXRWGXYUTTNB-PDGQHHTCSA-N 0 2 504.262 5.765 50 10 KKCALN CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)cc1 ZINC000095471573 553701430 /nfs/dbraw/zinc/70/14/30/553701430.db2.gz DVNREPUMLSNZLI-ONUIUJJFSA-N 0 2 504.612 5.221 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000097957754 553848125 /nfs/dbraw/zinc/84/81/25/553848125.db2.gz QSWJAFHUIZQOGD-ZDLGFXPLSA-N 0 2 576.230 6.850 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097957852 553849057 /nfs/dbraw/zinc/84/90/57/553849057.db2.gz FVNCTSIZHGJSRZ-HMAPJEAMSA-N 0 2 644.316 6.883 50 10 KKCALN Cc1cccc(OCCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097958032 553850543 /nfs/dbraw/zinc/85/05/43/553850543.db2.gz ZHAXSXMYQSCTEF-ULJHMMPZSA-N 0 2 535.394 6.112 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000097958083 553851087 /nfs/dbraw/zinc/85/10/87/553851087.db2.gz JUXVAWSRVAKYGS-XKZIYDEJSA-N 0 2 599.865 6.692 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000097958470 553854868 /nfs/dbraw/zinc/85/48/68/553854868.db2.gz HAZYXJNZJFCQGP-XGDNCFSYSA-N 0 2 607.501 7.326 50 10 KKCALN Cc1ccc(C(C)C)c(OCCOc2c(Cl)cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2Cl)c1 ZINC000097958463 553854899 /nfs/dbraw/zinc/85/48/99/553854899.db2.gz OLUFZXXEZDUIDD-XKZIYDEJSA-N 0 2 632.338 8.152 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000097958552 553855910 /nfs/dbraw/zinc/85/59/10/553855910.db2.gz FDDUTFWZTFXLRM-CJLVFECKSA-N 0 2 551.393 5.812 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000097958811 553857983 /nfs/dbraw/zinc/85/79/83/553857983.db2.gz WUDFOJLJUWPJPM-XQNSMLJCSA-N 0 2 579.447 6.429 50 10 KKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCOc2ccccc2Cl)cc1 ZINC000097958839 553858046 /nfs/dbraw/zinc/85/80/46/553858046.db2.gz WAXPHPUFZKQNQK-HMMYKYKNSA-N 0 2 541.785 6.067 50 10 KKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000097958991 553859715 /nfs/dbraw/zinc/85/97/15/553859715.db2.gz GNIBKSDCRMJASB-RGVLZGJSSA-N 0 2 590.257 7.240 50 10 KKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000097959195 553861752 /nfs/dbraw/zinc/86/17/52/553861752.db2.gz QHFJYSULOSSEDK-CQKAXJAZSA-N 0 2 533.024 7.126 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(Br)cc1 ZINC000097959200 553861791 /nfs/dbraw/zinc/86/17/91/553861791.db2.gz BEUZANHHGIOSHW-NDENLUEZSA-N 0 2 606.256 6.729 50 10 KKCALN CC[C@H](C)c1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097959413 553863599 /nfs/dbraw/zinc/86/35/99/553863599.db2.gz BBWFOUSHEQSFDQ-YSRPOPIVSA-N 0 2 563.448 6.927 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(Br)c(Br)c1O ZINC000097960529 553872261 /nfs/dbraw/zinc/87/22/61/553872261.db2.gz JAAKLSDECJOXAX-WDZFZDKYSA-N 0 2 589.034 5.503 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097960583 553872748 /nfs/dbraw/zinc/87/27/48/553872748.db2.gz ATAWQNZIOQKZLP-RGVLZGJSSA-N 0 2 602.812 6.347 50 10 KKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)C2=O)cc1 ZINC000097967065 553913466 /nfs/dbraw/zinc/91/34/66/553913466.db2.gz SOFKQHGTEPYAKC-RRAHZORUSA-N 0 2 535.644 6.451 50 10 KKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000033333472 553921599 /nfs/dbraw/zinc/92/15/99/553921599.db2.gz VTOFDECSTKWALE-JAIQZWGSSA-N 0 2 511.361 6.396 50 10 KKCALN CCc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)c3ccccc32)cc1 ZINC000033615009 553964316 /nfs/dbraw/zinc/96/43/16/553964316.db2.gz QZXUEURICOEKRM-VFCFBJKWSA-N 0 2 521.617 6.106 50 10 KKCALN CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)o2)n1 ZINC000098015031 554095157 /nfs/dbraw/zinc/09/51/57/554095157.db2.gz FVNAZQJTPXNSKA-UHFFFAOYSA-N 0 2 557.720 5.532 50 10 KKCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)ccc1O ZINC000100148784 554230913 /nfs/dbraw/zinc/23/09/13/554230913.db2.gz UTZQTXAHXSALFA-PMICNGQHSA-N 0 2 528.519 5.107 50 10 KKCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)ccc1O ZINC000100148780 554230922 /nfs/dbraw/zinc/23/09/22/554230922.db2.gz UTZQTXAHXSALFA-KZSQTELISA-N 0 2 528.519 5.107 50 10 KKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000100192782 554245037 /nfs/dbraw/zinc/24/50/37/554245037.db2.gz HCDVDWSCXRZBIS-NDENLUEZSA-N 0 2 559.791 5.327 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192761 554245099 /nfs/dbraw/zinc/24/50/99/554245099.db2.gz PUHJXGKBOSQMFV-UDWIEESQSA-N 0 2 555.812 5.747 50 10 KKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100192948 554245398 /nfs/dbraw/zinc/24/53/98/554245398.db2.gz DUQRNWOEXVRXKO-BRPDVVIDSA-N 0 2 602.488 7.549 50 10 KKCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100193034 554245509 /nfs/dbraw/zinc/24/55/09/554245509.db2.gz XVTJBENYDZDZPG-FYJGNVAPSA-N 0 2 535.394 5.402 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100229142 554254632 /nfs/dbraw/zinc/25/46/32/554254632.db2.gz SIXRRSZLIKLCDZ-XHPQRKPJSA-N 0 2 542.632 5.815 50 10 KKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1OC ZINC000100230222 554256253 /nfs/dbraw/zinc/25/62/53/554256253.db2.gz IOWJTIVYWFOSGK-QNGOZBTKSA-N 0 2 550.995 5.180 50 10 KKCALN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)c1cc(Cl)ccc1Cl ZINC000042878085 554297135 /nfs/dbraw/zinc/29/71/35/554297135.db2.gz JQNTWQGDPIZACY-UHFFFAOYSA-N 0 2 526.250 5.902 50 10 KKCALN CC(Nc1ccccc1Sc1ccccc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000100424567 554386062 /nfs/dbraw/zinc/38/60/62/554386062.db2.gz JWCLNCKBIMHVRJ-BRPDVVIDSA-N 0 2 599.206 8.982 50 10 KKCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2c1O ZINC000100739184 554462176 /nfs/dbraw/zinc/46/21/76/554462176.db2.gz QISAGQRSEGILEA-JOCHJYFZSA-N 0 2 537.556 5.636 50 10 KKCALN Cc1cccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000100995230 554550800 /nfs/dbraw/zinc/55/08/00/554550800.db2.gz KCJBTPGKXUHCKW-XYGWBWBKSA-N 0 2 528.008 6.047 50 10 KKCALN O=C1/C(=C\c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000101088131 554581184 /nfs/dbraw/zinc/58/11/84/554581184.db2.gz JWIPCMXDHZRNGV-NTUHNPAUSA-N 0 2 516.192 5.231 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O ZINC000101129194 554647876 /nfs/dbraw/zinc/64/78/76/554647876.db2.gz KABWUJBAKABDJY-RCCKNPSSSA-N 0 2 511.003 5.176 50 10 KKCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=CC1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000101129194 554647878 /nfs/dbraw/zinc/64/78/78/554647878.db2.gz KABWUJBAKABDJY-RCCKNPSSSA-N 0 2 511.003 5.176 50 10 KKCALN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N[C@@H]1C(=O)N(c2ccccc2)N=C1C ZINC000103668041 555461990 /nfs/dbraw/zinc/46/19/90/555461990.db2.gz IHGNAJGCHBZDST-SHYUYHRMSA-N 0 2 507.635 5.756 50 10 KKCALN COC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449378 571424691 /nfs/dbraw/zinc/42/46/91/571424691.db2.gz DFXFWKMJSUOVOO-DEOSSOPVSA-N 0 2 612.631 6.385 50 10 biogenic KKCALN COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108450663 571425255 /nfs/dbraw/zinc/42/52/55/571425255.db2.gz KGMZHSSDEBMPHL-XMMPIXPASA-N 0 2 624.642 5.837 50 10 biogenic KKCALN COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108451061 571425494 /nfs/dbraw/zinc/42/54/94/571425494.db2.gz YBZUIXSTXIPNBJ-IBGZPJMESA-N 0 2 534.561 5.315 50 10 biogenic KKCALN COC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)cc2)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653269 571525883 /nfs/dbraw/zinc/52/58/83/571525883.db2.gz UGMHXBKFXPCTPC-QHCPKHFHSA-N 0 2 642.657 6.394 50 10 biogenic KKCALN