smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000000665253 193884965 /nfs/dbraw/zinc/88/49/65/193884965.db2.gz HMHRPJDMBCOYIL-FYJGNVAPSA-N 0 2 460.461 5.228 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1 ZINC000001082488 194020575 /nfs/dbraw/zinc/02/05/75/194020575.db2.gz QRDUYOFYKMZXBD-GZTJUZNOSA-N 0 2 457.269 5.769 50 10 JKCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000001134102 194041030 /nfs/dbraw/zinc/04/10/30/194041030.db2.gz GQGODDFGFACUIM-XSFVSMFZSA-N 0 2 487.309 5.529 50 10 JKCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 ZINC000001175998 194061975 /nfs/dbraw/zinc/06/19/75/194061975.db2.gz ZRPCAEXMAWSOLA-KGENOOAVSA-N 0 2 490.899 5.212 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000001175979 194062018 /nfs/dbraw/zinc/06/20/18/194062018.db2.gz INKBYUGUWKEXJF-WOJGMQOQSA-N 0 2 483.307 5.785 50 10 JKCALN Cc1cccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000001305148 194083128 /nfs/dbraw/zinc/08/31/28/194083128.db2.gz ZJKAZBKKXVYQHA-JLPGSUDCSA-N 0 2 499.954 5.553 50 10 JKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000001421580 194118028 /nfs/dbraw/zinc/11/80/28/194118028.db2.gz ASKCDWMQIMCGSI-WGOQTCKBSA-N 0 2 488.613 5.440 50 10 JKCALN CCOc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c([N+](=O)[O-])c1 ZINC000003185924 194236103 /nfs/dbraw/zinc/23/61/03/194236103.db2.gz VCAWNQOXZUGKTL-UHFFFAOYSA-N 0 2 450.557 5.095 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000003464479 194330894 /nfs/dbraw/zinc/33/08/94/194330894.db2.gz QQZJNDKMDGRWAI-KEBDBYFISA-N 0 2 492.919 5.779 50 10 JKCALN Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000003619504 194341763 /nfs/dbraw/zinc/34/17/63/194341763.db2.gz TYZDOOBREYUUMW-UHFFFAOYSA-N 0 2 487.986 5.141 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(-c2ccccc2)n1-c1ccccc1 ZINC000003771401 194361298 /nfs/dbraw/zinc/36/12/98/194361298.db2.gz SCNYABRKZRFXDC-NLRVBDNBSA-N 0 2 475.548 5.736 50 10 JKCALN CCCCCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000009680294 194887445 /nfs/dbraw/zinc/88/74/45/194887445.db2.gz GLBCUNUEGROEBM-XDJHFCHBSA-N 0 2 485.078 6.498 50 10 JKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1F ZINC000016212611 520621839 /nfs/dbraw/zinc/62/18/39/520621839.db2.gz NNKJCSAQPZDHAQ-JCMHNJIXSA-N 0 2 488.515 5.032 50 10 JKCALN CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000006089597 521461764 /nfs/dbraw/zinc/46/17/64/521461764.db2.gz WLIQXSOLWPSWAY-HZHRSRAPSA-N 0 2 471.513 5.086 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1cccc(F)c1 ZINC000001200704 521945903 /nfs/dbraw/zinc/94/59/03/521945903.db2.gz RJAMQYJGLAMQSK-UDWIEESQSA-N 0 2 464.424 5.059 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000015836381 521947202 /nfs/dbraw/zinc/94/72/02/521947202.db2.gz UQIWDYOCKNQBML-XDHOZWIPSA-N 0 2 478.888 5.140 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 ZINC000015836666 521947288 /nfs/dbraw/zinc/94/72/88/521947288.db2.gz PWTQFWFUQIHVHE-RGVLZGJSSA-N 0 2 480.879 5.573 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000033333322 521960276 /nfs/dbraw/zinc/96/02/76/521960276.db2.gz HMHRPJDMBCOYIL-BKUYFWCQSA-N 0 2 460.461 5.228 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1OC ZINC000033417529 523417379 /nfs/dbraw/zinc/41/73/79/523417379.db2.gz WDVOJYNZMRIVHX-MOSHPQCFSA-N 0 2 492.915 5.443 50 10 JKCALN Cc1cc(C)c(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000019793910 524250838 /nfs/dbraw/zinc/25/08/38/524250838.db2.gz REEQMEKXBMIWHD-UHFFFAOYSA-N 0 2 463.452 5.067 50 10 JKCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O ZINC000002978929 524323052 /nfs/dbraw/zinc/32/30/52/524323052.db2.gz OTLZEJPUAJZTNI-KGENOOAVSA-N 0 2 462.889 5.434 50 10 JKCALN Cc1cccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4ccc(C(C)(C)C)cc4)C3=O)c3ccccc32)c1 ZINC000004817552 524492333 /nfs/dbraw/zinc/49/23/33/524492333.db2.gz ZHWQIZJRUULNGV-YZSQISJMSA-N 0 2 491.591 5.962 50 10 biogenic JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)C2=O)cc1Cl ZINC000016182819 524923605 /nfs/dbraw/zinc/92/36/05/524923605.db2.gz GHIJPHMCSBKRNI-MTJSOVHGSA-N 0 2 491.887 5.642 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000009259948 524927409 /nfs/dbraw/zinc/92/74/09/524927409.db2.gz RKKXHKPFCRGFTH-XKZIYDEJSA-N 0 2 469.928 5.318 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000001155351 526085815 /nfs/dbraw/zinc/08/58/15/526085815.db2.gz INULKNXPEQLFSR-QGOAFFKASA-N 0 2 453.420 5.620 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000001153955 526087157 /nfs/dbraw/zinc/08/71/57/526087157.db2.gz TUJYJUBRUGKKTK-FOWTUZBSSA-N 0 2 471.410 5.759 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001203338 527044958 /nfs/dbraw/zinc/04/49/58/527044958.db2.gz XFOMSWKANMADOE-WJDWOHSUSA-N 0 2 482.246 5.124 50 10 JKCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000015836188 527045271 /nfs/dbraw/zinc/04/52/71/527045271.db2.gz AIWLDOUQIHTGKI-DHDCSXOGSA-N 0 2 471.252 5.489 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000001182332 527046565 /nfs/dbraw/zinc/04/65/65/527046565.db2.gz DULIHBYTPQLNJI-RGVLZGJSSA-N 0 2 483.307 5.785 50 10 JKCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000016156419 527046884 /nfs/dbraw/zinc/04/68/84/527046884.db2.gz DBKLGOGRECKKFP-FYJGNVAPSA-N 0 2 477.860 5.334 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1 ZINC000009425649 527048412 /nfs/dbraw/zinc/04/84/12/527048412.db2.gz FMKGYGFDHXFHQF-MOSHPQCFSA-N 0 2 467.308 5.239 50 10 JKCALN CCOc1cc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCc1cccs1 ZINC000000623597 553712633 /nfs/dbraw/zinc/71/26/33/553712633.db2.gz DENDOQQAYRXEOG-YBFXNURJSA-N 0 2 488.487 5.206 50 10 JKCALN Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c(Br)c1 ZINC000000843247 553793879 /nfs/dbraw/zinc/79/38/79/553793879.db2.gz QBILDHIFTHDTGC-BOPFTXTBSA-N 0 2 485.721 5.337 50 10 JKCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000001174703 553925014 /nfs/dbraw/zinc/92/50/14/553925014.db2.gz AIWLDOUQIHTGKI-OQLLNIDSSA-N 0 2 471.252 5.489 50 10 JKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000001174975 553925541 /nfs/dbraw/zinc/92/55/41/553925541.db2.gz IZWBEQUEGHQKSX-LDADJPATSA-N 0 2 450.853 5.565 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000001178573 553927389 /nfs/dbraw/zinc/92/73/89/553927389.db2.gz VKUPHZGGTYKYQZ-HZHRSRAPSA-N 0 2 482.467 5.770 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)c1 ZINC000002062462 554018084 /nfs/dbraw/zinc/01/80/84/554018084.db2.gz PDIAPDGNSMDYLR-WSDLNYQXSA-N 0 2 495.362 5.856 50 10 JKCALN Cc1cccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000002223987 554102098 /nfs/dbraw/zinc/10/20/98/554102098.db2.gz JNTIITMHPIBUIU-UQQQWYQISA-N 0 2 497.526 5.224 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000002238335 554108438 /nfs/dbraw/zinc/10/84/38/554108438.db2.gz KJQJHSKINUIQNR-BOPFTXTBSA-N 0 2 455.239 5.355 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)c(C)c3)C2=O)cc1 ZINC000002259754 554121305 /nfs/dbraw/zinc/12/13/05/554121305.db2.gz JLBFSEOYVLWHAJ-CJLVFECKSA-N 0 2 477.948 5.598 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000002388329 554178534 /nfs/dbraw/zinc/17/85/34/554178534.db2.gz GPVKNEBZXUUWKW-MTJSOVHGSA-N 0 2 467.447 5.088 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000006431615 554535875 /nfs/dbraw/zinc/53/58/75/554535875.db2.gz LKVSZWDZKOYEPG-IMRQLAEWSA-N 0 2 475.548 5.736 50 10 JKCALN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1N=CC1C(=O)N(c2ccc(Br)cc2C)N=C1C ZINC000008443307 554592917 /nfs/dbraw/zinc/59/29/17/554592917.db2.gz JMGDGYWJORGQQQ-LPYMAVHISA-N 0 2 492.421 5.895 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000008741494 554644017 /nfs/dbraw/zinc/64/40/17/554644017.db2.gz YMPOYQOXMZSAAY-PTFSYIGCSA-N 0 2 495.554 6.849 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000008742522 554645128 /nfs/dbraw/zinc/64/51/28/554645128.db2.gz CUZUPBLOAZXZET-XKZIYDEJSA-N 0 2 499.954 6.167 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1Cl ZINC000008743100 554645963 /nfs/dbraw/zinc/64/59/63/554645963.db2.gz AKESIRWRQVCFEJ-ODLFYWEKSA-N 0 2 484.339 5.916 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000008744417 554647496 /nfs/dbraw/zinc/64/74/96/554647496.db2.gz XMURCPLVBUKHAE-QQXSKIMKSA-N 0 2 489.506 6.489 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000008767397 554667987 /nfs/dbraw/zinc/66/79/87/554667987.db2.gz UCPQGSWHTBINQD-MHWRWJLKSA-N 0 2 461.688 5.778 50 10 JKCALN CC[C@H](C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000008768963 554669596 /nfs/dbraw/zinc/66/95/96/554669596.db2.gz SAQCWQNTNXTCTO-KHCKMINHSA-N 0 2 475.520 5.726 50 10 JKCALN CC[C@@H](C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000008768961 554669602 /nfs/dbraw/zinc/66/96/02/554669602.db2.gz SAQCWQNTNXTCTO-ZDSQJECRSA-N 0 2 475.520 5.726 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 ZINC000008769495 554670080 /nfs/dbraw/zinc/67/00/80/554670080.db2.gz AGLDPNVGPVNATQ-SFQUDFHCSA-N 0 2 455.297 5.687 50 10 JKCALN N=C1/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000008837430 554738356 /nfs/dbraw/zinc/73/83/56/554738356.db2.gz PYJDTIDVAWMSAB-PAMLCIOASA-N 0 2 482.521 5.478 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1cc(Cl)ccc1Cl ZINC000008914649 554807584 /nfs/dbraw/zinc/80/75/84/554807584.db2.gz JRPDTQVWFFUDKZ-QGOAFFKASA-N 0 2 488.302 5.520 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCc2cccc3ccccc32)cc1 ZINC000008951858 554835069 /nfs/dbraw/zinc/83/50/69/554835069.db2.gz WZPYPDJZBMHDCN-XYGWBWBKSA-N 0 2 482.923 5.739 50 10 JKCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000008974184 554845818 /nfs/dbraw/zinc/84/58/18/554845818.db2.gz CVIWTVCEWWJYOO-JWGURIENSA-N 0 2 465.509 5.595 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1Cl ZINC000008986625 554849464 /nfs/dbraw/zinc/84/94/64/554849464.db2.gz ZFPKKYNFNXRTSN-MTJSOVHGSA-N 0 2 487.918 5.457 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008997429 554858927 /nfs/dbraw/zinc/85/89/27/554858927.db2.gz BXURNAONIBVMOF-UBYGEMSKSA-N 0 2 477.564 6.710 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1Cl ZINC000009076089 554887355 /nfs/dbraw/zinc/88/73/55/554887355.db2.gz GYGDSUFAMNEIBE-ODLFYWEKSA-N 0 2 467.884 5.402 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1 ZINC000009076124 554887408 /nfs/dbraw/zinc/88/74/08/554887408.db2.gz BLHJMKZBHBWGBH-SAHIIKMKSA-N 0 2 455.558 5.582 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000009076288 554887651 /nfs/dbraw/zinc/88/76/51/554887651.db2.gz YMPOYQOXMZSAAY-LIAPLOTISA-N 0 2 495.554 6.009 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 ZINC000009076559 554887807 /nfs/dbraw/zinc/88/78/07/554887807.db2.gz NVBUVRAIYWFFGH-OYJNRBEISA-N 0 2 475.976 5.927 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)c1 ZINC000009168816 554952643 /nfs/dbraw/zinc/95/26/43/554952643.db2.gz BEKTVDJDVMXKEB-WOJGMQOQSA-N 0 2 455.297 5.537 50 10 JKCALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21 ZINC000009192033 554964811 /nfs/dbraw/zinc/96/48/11/554964811.db2.gz SURJKLCRDNXLIV-KFQNLNRXSA-N 0 2 465.749 5.214 50 10 JKCALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1C1CCCCC1 ZINC000009296569 555073320 /nfs/dbraw/zinc/07/33/20/555073320.db2.gz FRASMOMUTAHWQH-JYRVWZFOSA-N 0 2 477.243 5.451 50 10 JKCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009310550 555086515 /nfs/dbraw/zinc/08/65/15/555086515.db2.gz MALONFQKRLCPRP-XYGWBWBKSA-N 0 2 463.537 5.479 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000009311155 555087600 /nfs/dbraw/zinc/08/76/00/555087600.db2.gz UGGDMPAAQZLVOE-XYGWBWBKSA-N 0 2 469.585 5.675 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1 ZINC000009428129 555193610 /nfs/dbraw/zinc/19/36/10/555193610.db2.gz MAKIVDPWOJGXTG-WPGBELRESA-N 0 2 461.949 5.370 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1 ZINC000009428128 555193650 /nfs/dbraw/zinc/19/36/50/555193650.db2.gz MAKIVDPWOJGXTG-JVDNRXPZSA-N 0 2 461.949 5.370 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009428263 555194059 /nfs/dbraw/zinc/19/40/59/555194059.db2.gz UDCGTJBSRPVNNA-DAJTYMAISA-N 0 2 491.591 6.178 50 10 JKCALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(SCc3ccccc3)=NN21 ZINC000009434495 555205505 /nfs/dbraw/zinc/20/55/05/555205505.db2.gz RIPWHKSNMRSXSI-NBUXHNBQSA-N 0 2 463.371 5.209 50 10 JKCALN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000009553664 555350042 /nfs/dbraw/zinc/35/00/42/555350042.db2.gz PPGHCLRPCMQPNT-GGMSWHNTSA-N 0 2 498.579 5.633 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccc(OCc2cccc3ccccc32)c1 ZINC000009659560 555363063 /nfs/dbraw/zinc/36/30/63/555363063.db2.gz TWRKRFMWAOVPIB-XYGWBWBKSA-N 0 2 482.923 5.739 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(Cc4cccc(C)c4)c4ccc(C)cc34)C2=O)cc1 ZINC000009763046 555488294 /nfs/dbraw/zinc/48/82/94/555488294.db2.gz FJYLUUQXTDHGKD-QQXSKIMKSA-N 0 2 493.563 5.290 50 10 JKCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc54)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013534404 555488347 /nfs/dbraw/zinc/48/83/47/555488347.db2.gz HESWFMURDPMTQJ-IYBDPMFKSA-N 0 2 483.486 5.947 50 10 biogenic JKCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc54)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013534404 555488351 /nfs/dbraw/zinc/48/83/51/555488351.db2.gz HESWFMURDPMTQJ-IYBDPMFKSA-N 0 2 483.486 5.947 50 10 biogenic JKCALN Cc1ccccc1OCCCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013550033 555491316 /nfs/dbraw/zinc/49/13/16/555491316.db2.gz NNYVMYGVMWSWGL-JJIBRWJFSA-N 0 2 497.526 5.224 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3)C2=O)cc1 ZINC000013685473 555578821 /nfs/dbraw/zinc/57/88/21/555578821.db2.gz IGMALDGGAZAJGC-VZMLSGIISA-N 0 2 457.530 5.587 50 10 JKCALN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC ZINC000010060008 555611725 /nfs/dbraw/zinc/61/17/25/555611725.db2.gz HEIRDDMAIHVMIC-HMMYKYKNSA-N 0 2 452.507 5.170 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000013801058 555621494 /nfs/dbraw/zinc/62/14/94/555621494.db2.gz KBJWSFGGLYRXJQ-XKZIYDEJSA-N 0 2 490.346 6.503 50 10 JKCALN Cc1cccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000013940538 555651283 /nfs/dbraw/zinc/65/12/83/555651283.db2.gz IKXVZJBBFPMPGU-STZFKDTASA-N 0 2 483.351 5.221 50 10 JKCALN Cc1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000013941866 555652765 /nfs/dbraw/zinc/65/27/65/555652765.db2.gz XYVUVIKAFSFPJN-HYARGMPZSA-N 0 2 491.341 5.003 50 10 JKCALN COc1ccc(Br)cc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000011615523 555791708 /nfs/dbraw/zinc/79/17/08/555791708.db2.gz HCZVUFFXSKSVJU-UHFFFAOYSA-N 0 2 459.774 5.035 50 10 JKCALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000022276274 555913353 /nfs/dbraw/zinc/91/33/53/555913353.db2.gz IUHHKGRKEFQMKQ-JAIQZWGSSA-N 0 2 483.351 5.433 50 10 JKCALN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000015722608 555957732 /nfs/dbraw/zinc/95/77/32/555957732.db2.gz IUKJTGONGAOATB-VGOFMYFVSA-N 0 2 497.718 5.095 50 10 JKCALN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000015745945 555983984 /nfs/dbraw/zinc/98/39/84/555983984.db2.gz VPNHAYPTFCSXQB-GZTJUZNOSA-N 0 2 467.821 5.024 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000015922459 556069369 /nfs/dbraw/zinc/06/93/69/556069369.db2.gz XPBWURPOHQGIJK-BVAGGSTKSA-N 0 2 495.793 7.748 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc4ccccc43)C2=O)cc1Cl ZINC000016038627 556120954 /nfs/dbraw/zinc/12/09/54/556120954.db2.gz XFGFRZCWEVXMNT-HYARGMPZSA-N 0 2 485.927 5.222 50 10 JKCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000016688627 556152358 /nfs/dbraw/zinc/15/23/58/556152358.db2.gz HSWVXVBEHNDOMN-JAIQZWGSSA-N 0 2 497.378 5.741 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000025559599 556220919 /nfs/dbraw/zinc/22/09/19/556220919.db2.gz IEDFKTDQDQWIOB-OXJNMPFZSA-N 0 2 496.213 6.765 50 10 JKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000025577639 556223774 /nfs/dbraw/zinc/22/37/74/556223774.db2.gz XPYHNJCMMCIDAV-NZQKXSOJSA-N 0 2 475.759 6.603 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1Cl ZINC000017197539 556238990 /nfs/dbraw/zinc/23/89/90/556238990.db2.gz XDXYNGJRVCMIIP-BOPFTXTBSA-N 0 2 473.337 5.917 50 10 JKCALN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019597080 556356884 /nfs/dbraw/zinc/35/68/84/556356884.db2.gz KHYYQDGXOOPVAZ-HZPDHXFCSA-N 0 2 477.479 5.536 50 10 biogenic JKCALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc32)CC1 ZINC000019681949 556359796 /nfs/dbraw/zinc/35/97/96/556359796.db2.gz LSSXWAJGUWNSMR-UHFFFAOYSA-N 0 2 484.474 5.210 50 10 JKCALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc32)CC1 ZINC000019681949 556359799 /nfs/dbraw/zinc/35/97/99/556359799.db2.gz LSSXWAJGUWNSMR-UHFFFAOYSA-N 0 2 484.474 5.210 50 10 JKCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019791749 556370719 /nfs/dbraw/zinc/37/07/19/556370719.db2.gz SOQQJUCOCSPQGJ-STQMWFEESA-N 0 2 467.871 5.447 50 10 JKCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019791840 556371012 /nfs/dbraw/zinc/37/10/12/556371012.db2.gz NOFQVNLZFBUKGR-HZPDHXFCSA-N 0 2 499.485 6.072 50 10 biogenic JKCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019791841 556371137 /nfs/dbraw/zinc/37/11/37/556371137.db2.gz NOFQVNLZFBUKGR-HOTGVXAUSA-N 0 2 499.485 6.072 50 10 biogenic JKCALN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019792874 556371474 /nfs/dbraw/zinc/37/14/74/556371474.db2.gz FTKKAVDPPJWTOT-GASCZTMLSA-N 0 2 463.452 5.227 50 10 JKCALN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019792874 556371478 /nfs/dbraw/zinc/37/14/78/556371478.db2.gz FTKKAVDPPJWTOT-GASCZTMLSA-N 0 2 463.452 5.227 50 10 JKCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019793023 556371969 /nfs/dbraw/zinc/37/19/69/556371969.db2.gz NFUMCZIDIFZIKQ-STQMWFEESA-N 0 2 483.870 5.572 50 10 JKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)ccc1Cl ZINC000019793922 556373415 /nfs/dbraw/zinc/37/34/15/556373415.db2.gz HLQXYMWZJQLZOK-UHFFFAOYSA-N 0 2 469.843 5.104 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000033323403 569623625 /nfs/dbraw/zinc/62/36/25/569623625.db2.gz CTSOQBTTXREELK-YBEGLDIGSA-N 0 2 472.240 5.032 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1cccnc1 ZINC000033714572 569631469 /nfs/dbraw/zinc/63/14/69/569631469.db2.gz ZFQCGKFBIAHMSQ-MFOYZWKCSA-N 0 2 455.301 5.303 50 10 JKCALN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000072332578 569702978 /nfs/dbraw/zinc/70/29/78/569702978.db2.gz FRURLUHNWYGLDT-NTKDMRAZSA-N 0 2 471.340 5.959 50 10 JKCALN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000072332577 569703003 /nfs/dbraw/zinc/70/30/03/569703003.db2.gz FRURLUHNWYGLDT-YADARESESA-N 0 2 471.340 5.959 50 10 JKCALN N=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000080348249 569707804 /nfs/dbraw/zinc/70/78/04/569707804.db2.gz HAHZRTXSZMVINZ-PQMXRDJESA-N 0 2 451.379 5.679 50 10 JKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000095471602 569723535 /nfs/dbraw/zinc/72/35/35/569723535.db2.gz INZZDOHJOSRKTA-IWIPYMOSSA-N 0 2 495.004 5.476 50 10 JKCALN O=C1C[C@H](c2ccc(Cl)cc2Cl)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096114864 569733815 /nfs/dbraw/zinc/73/38/15/569733815.db2.gz UOPSCSVSQQJKGS-CQSZACIVSA-N 0 2 469.276 5.619 50 10 biogenic JKCALN O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096114863 569733829 /nfs/dbraw/zinc/73/38/29/569733829.db2.gz UOPSCSVSQQJKGS-AWEZNQCLSA-N 0 2 469.276 5.619 50 10 biogenic JKCALN CC(Nc1ccc(Br)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100094863 569752886 /nfs/dbraw/zinc/75/28/86/569752886.db2.gz OMFTYNOURWFHAU-XNTDXEJSSA-N 0 2 481.297 5.710 50 10 JKCALN CC(Nc1ccccc1-c1ccccc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100094354 569752895 /nfs/dbraw/zinc/75/28/95/569752895.db2.gz ITCXOVNITXGFER-RCCKNPSSSA-N 0 2 478.499 6.614 50 10 JKCALN COc1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000100525190 569763726 /nfs/dbraw/zinc/76/37/26/569763726.db2.gz YNSXSLOOOBADLJ-IUBFCHALSA-N 0 2 470.352 5.456 50 10 JKCALN CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000038177782 569799947 /nfs/dbraw/zinc/79/99/47/569799947.db2.gz JESBGZZJSJXZSM-RGEXLXHISA-N 0 2 453.454 5.005 50 10 JKCALN COC(=O)c1c(N=CC2C(=O)N(c3ccccc3)N=C2C)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000102580623 569814450 /nfs/dbraw/zinc/81/44/50/569814450.db2.gz ZCVFGLZSGPVFTH-TWQQJCIXSA-N 0 2 451.592 5.404 50 10 JKCALN CC(Nc1ccc(F)c(Cl)c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000103530310 569835863 /nfs/dbraw/zinc/83/58/63/569835863.db2.gz XIMNUJRVVOUURL-DHDCSXOGSA-N 0 2 454.836 5.740 50 10 JKCALN CCCCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000044827054 569839370 /nfs/dbraw/zinc/83/93/70/569839370.db2.gz WCBIAGDNKOSLDH-XDJHFCHBSA-N 0 2 497.617 5.687 50 10 JKCALN COC(=O)C[C@H]1c2cc3ccccc3nc2Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000218112553 569882705 /nfs/dbraw/zinc/88/27/05/569882705.db2.gz SLMHAGRPZUVORZ-INIZCTEOSA-N 0 2 481.460 5.220 50 10 biogenic JKCALN COC(=O)C[C@@H]1c2cc3ccccc3nc2Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000218112468 569882764 /nfs/dbraw/zinc/88/27/64/569882764.db2.gz SLMHAGRPZUVORZ-MRXNPFEDSA-N 0 2 481.460 5.220 50 10 biogenic JKCALN COc1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000252463058 570081425 /nfs/dbraw/zinc/08/14/25/570081425.db2.gz YNSXSLOOOBADLJ-GOSISDBHSA-N 0 2 470.352 5.456 50 10 JKCALN COc1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000252463059 570081482 /nfs/dbraw/zinc/08/14/82/570081482.db2.gz YNSXSLOOOBADLJ-SFHVURJKSA-N 0 2 470.352 5.456 50 10 JKCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2cccc(Br)c2)o1 ZINC000001194271 194066761 /nfs/dbraw/zinc/06/67/61/194066761.db2.gz AJALTXZDCIWLKT-XNTDXEJSSA-N 0 2 478.129 5.477 50 10 JKCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000001211491 194071393 /nfs/dbraw/zinc/07/13/93/194071393.db2.gz QMCICPXPZONSNH-XKZIYDEJSA-N 0 2 498.926 5.440 50 10 JKCALN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2C)cc1 ZINC000001307167 194083322 /nfs/dbraw/zinc/08/33/22/194083322.db2.gz FSYUPFNPUPUHQS-HMAPJEAMSA-N 0 2 492.373 5.290 50 10 JKCALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000004047887 194372424 /nfs/dbraw/zinc/37/24/24/194372424.db2.gz VCHQITKZNCEDFE-BUVRLJJBSA-N 0 2 494.507 5.721 50 10 JKCALN CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Cl ZINC000033336465 520594356 /nfs/dbraw/zinc/59/43/56/520594356.db2.gz MTVQLPABCMNBOR-QPEQYQDCSA-N 0 2 498.160 5.970 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1cccc(F)c1 ZINC000001161744 520622669 /nfs/dbraw/zinc/62/26/69/520622669.db2.gz AUKRTYHZUJRGBK-HZHRSRAPSA-N 0 2 488.515 5.873 50 10 JKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000001203748 521035905 /nfs/dbraw/zinc/03/59/05/521035905.db2.gz CQDNKXWOAPBRGG-DEDYPNTBSA-N 0 2 461.430 5.069 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F ZINC000001201672 521946560 /nfs/dbraw/zinc/94/65/60/521946560.db2.gz NHDGLXKYTJAIPZ-XDHOZWIPSA-N 0 2 464.424 5.059 50 10 JKCALN CN(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000033650823 522131663 /nfs/dbraw/zinc/13/16/63/522131663.db2.gz XJLYXWQPHXKRIW-AFUMVMLFSA-N 0 2 469.585 5.727 50 10 JKCALN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)o1 ZINC000001160590 522974288 /nfs/dbraw/zinc/97/42/88/522974288.db2.gz BZDITCDJMDQMLD-GZTJUZNOSA-N 0 2 481.848 5.332 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)c(OC)c1 ZINC000033417517 523416765 /nfs/dbraw/zinc/41/67/65/523416765.db2.gz GCBMGXDMLULCTQ-XKZIYDEJSA-N 0 2 492.915 5.443 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000001200475 524393549 /nfs/dbraw/zinc/39/35/49/524393549.db2.gz OHPUEWGXKRYVOL-HZHRSRAPSA-N 0 2 451.482 5.205 50 10 JKCALN Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)c1 ZINC000016226140 524598911 /nfs/dbraw/zinc/59/89/11/524598911.db2.gz PKVPMKHMXYTUDA-BUVRLJJBSA-N 0 2 483.524 5.136 50 10 JKCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cccc(Br)c3)C2=O)ccc1Br ZINC000033336469 525049366 /nfs/dbraw/zinc/04/93/66/525049366.db2.gz VNWUNGBWUAVBQF-ZROIWOOFSA-N 0 2 464.113 5.027 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000016268366 526088166 /nfs/dbraw/zinc/08/81/66/526088166.db2.gz JKHUHHXAOOGJBD-HAHDFKILSA-N 0 2 459.521 5.197 50 10 JKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000009246840 526091594 /nfs/dbraw/zinc/09/15/94/526091594.db2.gz ADYUYJZHXMTBQT-RGVLZGJSSA-N 0 2 454.313 5.067 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000025559526 526326651 /nfs/dbraw/zinc/32/66/51/526326651.db2.gz OZLCZIAAFKXVTM-OXQOHEQNSA-N 0 2 451.762 6.656 50 10 JKCALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1ccccc1 ZINC000033155021 526939275 /nfs/dbraw/zinc/93/92/75/526939275.db2.gz MGZAMBUJXPPMNK-JYRVWZFOSA-N 0 2 471.195 5.323 50 10 JKCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1c2ccccc2cc2ccccc21 ZINC000016525762 527046179 /nfs/dbraw/zinc/04/61/79/527046179.db2.gz KMIPBTTVMRIDDA-HMAPJEAMSA-N 0 2 460.411 5.883 50 10 JKCALN O=S(=O)(Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1)c1cccc2nsnc21 ZINC000033169241 527246281 /nfs/dbraw/zinc/24/62/81/527246281.db2.gz LXWXJYDEVPWWFK-UHFFFAOYSA-N 0 2 458.977 5.422 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1 ZINC000000667139 553743105 /nfs/dbraw/zinc/74/31/05/553743105.db2.gz CYMYPNYQIDXAOE-CIAFOILYSA-N 0 2 481.335 5.547 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000000843263 553793945 /nfs/dbraw/zinc/79/39/45/553793945.db2.gz CAFIYRQXEQKTBX-NDENLUEZSA-N 0 2 498.764 5.176 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1cc(Cl)ccc1OCc1ccccc1F ZINC000001175718 553926037 /nfs/dbraw/zinc/92/60/37/553926037.db2.gz XVHNMPNHOSZPPT-XDHOZWIPSA-N 0 2 466.852 5.270 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)cc1C ZINC000001183981 553929938 /nfs/dbraw/zinc/92/99/38/553929938.db2.gz RCAWZUSJBOESMI-WOJGMQOQSA-N 0 2 465.849 5.632 50 10 JKCALN Cc1cccc(C)c1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002214752 554097301 /nfs/dbraw/zinc/09/73/01/554097301.db2.gz SYAXFRVKJDOPSJ-JLPGSUDCSA-N 0 2 497.526 5.143 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3C)C2=O)cc1 ZINC000002263017 554123010 /nfs/dbraw/zinc/12/30/10/554123010.db2.gz YVFNMERKHSKWDX-HAVVHWLPSA-N 0 2 457.530 5.253 50 10 JKCALN Cc1ccc(Sc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000002274138 554128239 /nfs/dbraw/zinc/12/82/39/554128239.db2.gz BYGRSWDZWJOAGF-PDGQHHTCSA-N 0 2 483.343 5.168 50 10 JKCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(OCc2ccccc2)cc1 ZINC000002281601 554131136 /nfs/dbraw/zinc/13/11/36/554131136.db2.gz KJDKVJNJZWLJAF-FYJGNVAPSA-N 0 2 466.415 5.791 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2cccc(Br)c2)o1 ZINC000002302413 554140036 /nfs/dbraw/zinc/14/00/36/554140036.db2.gz OTDZQUOUJKSSEZ-BOPFTXTBSA-N 0 2 471.694 5.869 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C(C)C)cc3)C2=O)cc1Cl ZINC000002384938 554177295 /nfs/dbraw/zinc/17/72/95/554177295.db2.gz BLUPNLLEUGFWNW-HZHRSRAPSA-N 0 2 491.975 5.523 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000002590149 554238847 /nfs/dbraw/zinc/23/88/47/554238847.db2.gz NXVJBPUILALNCQ-QGOAFFKASA-N 0 2 468.340 5.276 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000002810598 554360193 /nfs/dbraw/zinc/36/01/93/554360193.db2.gz BHFODGGYVKDHPX-YBFXNURJSA-N 0 2 466.852 5.270 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000002818560 554363726 /nfs/dbraw/zinc/36/37/26/554363726.db2.gz SPVTZEVKYRWLRU-VCHYOVAHSA-N 0 2 483.307 5.785 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 ZINC000002979837 554417502 /nfs/dbraw/zinc/41/75/02/554417502.db2.gz ZWTYNKPGVYDPOQ-KGENOOAVSA-N 0 2 462.889 5.434 50 10 JKCALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000006065429 554500929 /nfs/dbraw/zinc/50/09/29/554500929.db2.gz YWFDIVHUPYKBDE-HZHRSRAPSA-N 0 2 495.004 5.476 50 10 JKCALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000006065442 554501329 /nfs/dbraw/zinc/50/13/29/554501329.db2.gz TWEVKQQOYPVUFN-PCLIKHOPSA-N 0 2 488.613 5.440 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1Cl ZINC000006859706 554558998 /nfs/dbraw/zinc/55/89/98/554558998.db2.gz XKCRFFQNBGLXFA-MTJSOVHGSA-N 0 2 481.335 5.547 50 10 JKCALN COc1cc([N+](=O)[O-])ccc1N=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000008431861 554585055 /nfs/dbraw/zinc/58/50/55/554585055.db2.gz SQZMKTNBEVCIMQ-WQLSENKSSA-N 0 2 455.685 5.282 50 10 JKCALN COc1cc([N+](=O)[O-])ccc1N=CC1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C ZINC000008431861 554585056 /nfs/dbraw/zinc/58/50/56/554585056.db2.gz SQZMKTNBEVCIMQ-WQLSENKSSA-N 0 2 455.685 5.282 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2)c2ccccc12 ZINC000008738565 554640135 /nfs/dbraw/zinc/64/01/35/554640135.db2.gz SIMCELPAASCCCY-JJIBRWJFSA-N 0 2 483.499 5.756 50 10 JKCALN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc([C@H](C)CC)cc4)C3=O)c2C)cc1 ZINC000008743563 554646146 /nfs/dbraw/zinc/64/61/46/554646146.db2.gz GIBICELGYAPRPU-CTYFVSDTSA-N 0 2 469.585 6.677 50 10 JKCALN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc([C@@H](C)CC)cc4)C3=O)c2C)cc1 ZINC000008743562 554646250 /nfs/dbraw/zinc/64/62/50/554646250.db2.gz GIBICELGYAPRPU-QVTRDURHSA-N 0 2 469.585 6.677 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1Cl ZINC000008744456 554647793 /nfs/dbraw/zinc/64/77/93/554647793.db2.gz XJVZNBFYRTZRLW-NDENLUEZSA-N 0 2 477.948 5.880 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000008914206 554807269 /nfs/dbraw/zinc/80/72/69/554807269.db2.gz OVYGPYPPALXMTK-BDFKGGEMSA-N 0 2 461.949 6.210 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000008914205 554807334 /nfs/dbraw/zinc/80/73/34/554807334.db2.gz OVYGPYPPALXMTK-HAFIMRKLSA-N 0 2 461.949 6.210 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000008997352 554858989 /nfs/dbraw/zinc/85/89/89/554858989.db2.gz MAICAQDFRVXWST-QRVIBDJDSA-N 0 2 483.955 6.467 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)cc1 ZINC000008997694 554859453 /nfs/dbraw/zinc/85/94/53/554859453.db2.gz AYMYYZAIGYQDLV-OEAKJJBVSA-N 0 2 453.473 5.644 50 10 biogenic JKCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000009009768 554863277 /nfs/dbraw/zinc/86/32/77/554863277.db2.gz SEQPXKJRCIZTDT-FYJGNVAPSA-N 0 2 492.362 5.427 50 10 JKCALN Cc1cccc(OCCOc2ccc(Cl)cc2/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000009057131 554876325 /nfs/dbraw/zinc/87/63/25/554876325.db2.gz JDPAUGCDCWQQEC-KQWNVCNZSA-N 0 2 490.943 5.081 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1Cl ZINC000009066339 554885795 /nfs/dbraw/zinc/88/57/95/554885795.db2.gz NTGPWEZBFVNCGF-GZTJUZNOSA-N 0 2 470.312 5.359 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 ZINC000009075949 554887212 /nfs/dbraw/zinc/88/72/12/554887212.db2.gz RRGNPUHOAMNUIZ-JTMDUIFQSA-N 0 2 459.458 5.035 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009076331 554887720 /nfs/dbraw/zinc/88/77/20/554887720.db2.gz HRCCMIWINVDJAR-XYGWBWBKSA-N 0 2 463.537 5.227 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 ZINC000009076560 554887803 /nfs/dbraw/zinc/88/78/03/554887803.db2.gz NVBUVRAIYWFFGH-PHQOBFFQSA-N 0 2 475.976 5.927 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076549 554887910 /nfs/dbraw/zinc/88/79/10/554887910.db2.gz RLABNPZMHZUNFR-RIRGPFDCSA-N 0 2 491.591 6.178 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000009170602 554953547 /nfs/dbraw/zinc/95/35/47/554953547.db2.gz AODAHHZPIIFZNT-YIRPMMGJSA-N 0 2 496.394 6.863 50 10 JKCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c(C)c1 ZINC000009183537 554955779 /nfs/dbraw/zinc/95/57/79/554955779.db2.gz SASLFXOSBDYVFB-IWIPYMOSSA-N 0 2 463.537 5.281 50 10 JKCALN Cc1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)o1 ZINC000009310765 555086793 /nfs/dbraw/zinc/08/67/93/555086793.db2.gz XCYYCWDHNUXFMB-WOJGMQOQSA-N 0 2 499.748 5.646 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1Cl ZINC000009427585 555192765 /nfs/dbraw/zinc/19/27/65/555192765.db2.gz QNICSQHGQZLUOO-UVTDQMKNSA-N 0 2 491.714 5.582 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc5ccccc54)c3C)C2=O)cc1 ZINC000009427565 555192800 /nfs/dbraw/zinc/19/28/00/555192800.db2.gz IAINAXBDWPPDTD-XIPZWBGBSA-N 0 2 491.591 6.427 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=O)cc1 ZINC000009428419 555194025 /nfs/dbraw/zinc/19/40/25/555194025.db2.gz XCUURFLWCVIYTD-GWVNWDGKSA-N 0 2 491.591 6.427 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc5ccccc54)c3C)C2=O)cc1 ZINC000009477345 555258126 /nfs/dbraw/zinc/25/81/26/555258126.db2.gz IAINAXBDWPPDTD-ZQHRETPFSA-N 0 2 491.591 6.427 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1 ZINC000009477499 555258353 /nfs/dbraw/zinc/25/83/53/555258353.db2.gz SDISEBFVSXTXDU-OYJNRBEISA-N 0 2 459.521 5.413 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009477476 555258471 /nfs/dbraw/zinc/25/84/71/555258471.db2.gz ZYERTSFOSOXGJB-XHPQRKPJSA-N 0 2 493.563 5.339 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009477587 555258629 /nfs/dbraw/zinc/25/86/29/555258629.db2.gz RPDKAZCSJLRMMB-ITYLOYPMSA-N 0 2 493.563 5.258 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009478030 555259749 /nfs/dbraw/zinc/25/97/49/555259749.db2.gz BXURNAONIBVMOF-WFSKJOQISA-N 0 2 477.564 5.870 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013549658 555491067 /nfs/dbraw/zinc/49/10/67/555491067.db2.gz XVICOOHETOWQRD-JAIQZWGSSA-N 0 2 482.367 6.524 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1 ZINC000013550663 555491578 /nfs/dbraw/zinc/49/15/78/555491578.db2.gz QHPNSYORODDNQJ-HBTCSRNFSA-N 0 2 471.557 5.055 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000013659829 555555983 /nfs/dbraw/zinc/55/59/83/555555983.db2.gz XLLCCCIABDHLJY-YLPLVBRQSA-N 0 2 491.975 5.400 50 10 JKCALN Cc1cc(C)cc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000013660230 555556185 /nfs/dbraw/zinc/55/61/85/555556185.db2.gz HCCPPJRDYYVUSG-XYGWBWBKSA-N 0 2 497.526 5.143 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3)C2=O)cc1 ZINC000013685479 555578936 /nfs/dbraw/zinc/57/89/36/555578936.db2.gz IGMALDGGAZAJGC-NWUSPQHDSA-N 0 2 457.530 5.587 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000013689525 555583152 /nfs/dbraw/zinc/58/31/52/555583152.db2.gz AODAHHZPIIFZNT-AKGOGDBKSA-N 0 2 496.394 6.023 50 10 JKCALN COc1cc(C)ccc1OCCn1cccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000013751566 555609927 /nfs/dbraw/zinc/60/99/27/555609927.db2.gz CZDUJWHNJARNCI-XSFVSMFZSA-N 0 2 493.947 5.353 50 10 JKCALN Cc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c(C)c1 ZINC000013894559 555642240 /nfs/dbraw/zinc/64/22/40/555642240.db2.gz DCSJATGWMINGTB-XQNSMLJCSA-N 0 2 490.943 5.921 50 10 JKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000013895624 555642800 /nfs/dbraw/zinc/64/28/00/555642800.db2.gz JDNCHWVBCPMVFN-WJDWOHSUSA-N 0 2 482.246 5.124 50 10 JKCALN Cc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000013898628 555645112 /nfs/dbraw/zinc/64/51/12/555645112.db2.gz NWZSSUSLAXNHME-ZHZULCJRSA-N 0 2 483.351 5.221 50 10 JKCALN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113158 555650983 /nfs/dbraw/zinc/65/09/83/555650983.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113158 555650984 /nfs/dbraw/zinc/65/09/84/555650984.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])C1 ZINC000020113158 555650985 /nfs/dbraw/zinc/65/09/85/555650985.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])C1 ZINC000020113158 555650986 /nfs/dbraw/zinc/65/09/86/555650986.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc([C@@H](C)CC)cc3)C2=O)cc1 ZINC000013940699 555651857 /nfs/dbraw/zinc/65/18/57/555651857.db2.gz ATOKWDIIQZKAIK-HOIQBIFOSA-N 0 2 485.584 6.150 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCc1cccc2ccccc21 ZINC000013940931 555652191 /nfs/dbraw/zinc/65/21/91/555652191.db2.gz IMOWYUACIIXSAS-LFVJCYFKSA-N 0 2 482.923 5.739 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Sc2cccc3ccccc32)o1 ZINC000020238526 555732102 /nfs/dbraw/zinc/73/21/02/555732102.db2.gz USTUYXXYVXNMBF-ZHZULCJRSA-N 0 2 474.925 6.744 50 10 JKCALN COc1ccc(Sc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000020324530 555772226 /nfs/dbraw/zinc/77/22/26/555772226.db2.gz WAJLUHMPCBTCNS-PDGQHHTCSA-N 0 2 499.342 5.709 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(SCc2ccccc2)o1 ZINC000020324525 555772246 /nfs/dbraw/zinc/77/22/46/555772246.db2.gz UIDVFMPZIQDKEX-PDGQHHTCSA-N 0 2 483.343 5.841 50 10 JKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 ZINC000015013094 555854778 /nfs/dbraw/zinc/85/47/78/555854778.db2.gz AUJVGAKMDJTVQG-JAIQZWGSSA-N 0 2 494.906 5.042 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2cccc(F)c2)c1 ZINC000022276478 555914037 /nfs/dbraw/zinc/91/40/37/555914037.db2.gz FWJDGTVSQWECQH-ODLFYWEKSA-N 0 2 485.298 5.378 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1OC ZINC000015799745 556008043 /nfs/dbraw/zinc/00/80/43/556008043.db2.gz GXBRLISUVPZOIY-FYJGNVAPSA-N 0 2 492.915 5.443 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCc1cccc(F)c1 ZINC000015837328 556020959 /nfs/dbraw/zinc/02/09/59/556020959.db2.gz QIWXNWBUXYHEOH-HYARGMPZSA-N 0 2 490.487 5.319 50 10 JKCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1c(Cl)cccc1Cl ZINC000023402429 556051759 /nfs/dbraw/zinc/05/17/59/556051759.db2.gz HNZNLUSQZJLAJZ-ATVHPVEESA-N 0 2 473.743 5.687 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000025559595 556220860 /nfs/dbraw/zinc/22/08/60/556220860.db2.gz IEDFKTDQDQWIOB-JXFKEZNVSA-N 0 2 496.213 6.765 50 10 JKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000025577644 556223753 /nfs/dbraw/zinc/22/37/53/556223753.db2.gz XPYHNJCMMCIDAV-NFBKMPQASA-N 0 2 475.759 6.603 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)c1 ZINC000027520658 556283653 /nfs/dbraw/zinc/28/36/53/556283653.db2.gz FLCQXFHOWGRXBS-BOPFTXTBSA-N 0 2 455.297 6.377 50 10 JKCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)c1 ZINC000027570522 556298184 /nfs/dbraw/zinc/29/81/84/556298184.db2.gz VTXQMOQXJXFDLU-LFVJCYFKSA-N 0 2 481.508 5.236 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1C1N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1 ZINC000019320269 556340978 /nfs/dbraw/zinc/34/09/78/556340978.db2.gz NNGJTYPDAQYGOX-UHFFFAOYSA-N 0 2 482.238 7.022 50 10 JKCALN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019597082 556356940 /nfs/dbraw/zinc/35/69/40/556356940.db2.gz KHYYQDGXOOPVAZ-HOTGVXAUSA-N 0 2 477.479 5.536 50 10 biogenic JKCALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019789752 556369968 /nfs/dbraw/zinc/36/99/68/556369968.db2.gz JIGGCYGJVLLBDQ-UHFFFAOYSA-N 0 2 490.522 5.355 50 10 biogenic JKCALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019789752 556369972 /nfs/dbraw/zinc/36/99/72/556369972.db2.gz JIGGCYGJVLLBDQ-UHFFFAOYSA-N 0 2 490.522 5.355 50 10 biogenic JKCALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1-c1cccc2ccccc21 ZINC000019791552 556370757 /nfs/dbraw/zinc/37/07/57/556370757.db2.gz GQLSBNHAMXXMCG-UHFFFAOYSA-N 0 2 455.432 5.170 50 10 JKCALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000019791514 556370810 /nfs/dbraw/zinc/37/08/10/556370810.db2.gz VUOLHOFKGYHINW-UHFFFAOYSA-N 0 2 487.305 5.239 50 10 biogenic JKCALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000019791514 556370812 /nfs/dbraw/zinc/37/08/12/556370812.db2.gz VUOLHOFKGYHINW-UHFFFAOYSA-N 0 2 487.305 5.239 50 10 biogenic JKCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000019793026 556371818 /nfs/dbraw/zinc/37/18/18/556371818.db2.gz XJDRDFDVHUZYIA-UHFFFAOYSA-N 0 2 482.886 5.101 50 10 JKCALN O=c1c2ccc([O-])c(C[NH+]3CCN(Cc4ccccc4)CC3)c2occ1-c1ccccc1Cl ZINC000019793072 556372179 /nfs/dbraw/zinc/37/21/79/556372179.db2.gz PYPZPBCLWOOIKU-UHFFFAOYSA-N 0 2 460.961 5.137 50 10 JKCALN O=c1c2ccc([O-])c(CN3CC[NH+](Cc4ccccc4)CC3)c2occ1-c1ccccc1Cl ZINC000019793072 556372183 /nfs/dbraw/zinc/37/21/83/556372183.db2.gz PYPZPBCLWOOIKU-UHFFFAOYSA-N 0 2 460.961 5.137 50 10 JKCALN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CC)CC4)c3oc2C(F)(F)F)cc1 ZINC000019793049 556372202 /nfs/dbraw/zinc/37/22/02/556372202.db2.gz WFUCBVVEYCLGRS-UHFFFAOYSA-N 0 2 476.495 5.010 50 10 JKCALN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793046 556372397 /nfs/dbraw/zinc/37/23/97/556372397.db2.gz XOOJCFHQWJTIQF-GJZGRUSLSA-N 0 2 477.479 5.481 50 10 JKCALN CCCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000019793904 556373478 /nfs/dbraw/zinc/37/34/78/556373478.db2.gz YXUPIQGZLLKWRA-UHFFFAOYSA-N 0 2 463.452 5.094 50 10 JKCALN CCn1nc(C)c(N=CC2C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)N=C2C)c1C ZINC000008721678 569598641 /nfs/dbraw/zinc/59/86/41/569598641.db2.gz ZSJMWKQPBFWGBY-XYGWBWBKSA-N 0 2 457.622 5.706 50 10 JKCALN CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000033926498 569637752 /nfs/dbraw/zinc/63/77/52/569637752.db2.gz JYDOPSFZVJNTIA-HMAPJEAMSA-N 0 2 491.931 5.431 50 10 JKCALN O=C1/C(=C\c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1 ZINC000035079380 569674355 /nfs/dbraw/zinc/67/43/55/569674355.db2.gz MTIZOBXTKGIBAK-KGENOOAVSA-N 0 2 462.552 5.293 50 10 JKCALN O=C1/C(=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1 ZINC000035079378 569674376 /nfs/dbraw/zinc/67/43/76/569674376.db2.gz MTIZOBXTKGIBAK-STZFKDTASA-N 0 2 462.552 5.293 50 10 JKCALN CC(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096114576 569733671 /nfs/dbraw/zinc/73/36/71/569733671.db2.gz XEWBRUCWQHDOKF-QGZVFWFLSA-N 0 2 488.492 5.053 50 10 biogenic JKCALN COc1cc([N+](=O)[O-])ccc1N=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000100296102 569756926 /nfs/dbraw/zinc/75/69/26/569756926.db2.gz SQZMKTNBEVCIMQ-XYOKQWHBSA-N 0 2 455.685 5.282 50 10 JKCALN COc1cc([N+](=O)[O-])ccc1N=CC1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C ZINC000100296102 569756927 /nfs/dbraw/zinc/75/69/27/569756927.db2.gz SQZMKTNBEVCIMQ-XYOKQWHBSA-N 0 2 455.685 5.282 50 10 JKCALN CCOc1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000100525151 569763673 /nfs/dbraw/zinc/76/36/73/569763673.db2.gz BZZAOKJCSFWLTI-WWDJGNSZSA-N 0 2 484.379 5.846 50 10 JKCALN CCOc1ccccc1N=N[C@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000100525158 569763718 /nfs/dbraw/zinc/76/37/18/569763718.db2.gz HNMNNQWBCIPMFF-WWDJGNSZSA-N 0 2 484.379 5.846 50 10 JKCALN CCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3cccc4ccccc43)c1=O)CCCC2 ZINC000101113073 569783385 /nfs/dbraw/zinc/78/33/85/569783385.db2.gz HKOGLYPYJIOLPI-HMMYKYKNSA-N 0 2 459.571 5.675 50 10 JKCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3cccc4ccccc43)N=C1C)CCCC2 ZINC000101113073 569783387 /nfs/dbraw/zinc/78/33/87/569783387.db2.gz HKOGLYPYJIOLPI-HMMYKYKNSA-N 0 2 459.571 5.675 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1C ZINC000101135910 569784162 /nfs/dbraw/zinc/78/41/62/569784162.db2.gz IJJJGWCYBWHYOW-XYGWBWBKSA-N 0 2 469.585 5.350 50 10 JKCALN O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc(OCc4ccccc4Cl)cc3)c-2cc1O ZINC000101707808 569803055 /nfs/dbraw/zinc/80/30/55/569803055.db2.gz ZGSFACZQHQGFID-UHFFFAOYSA-N 0 2 460.869 5.914 50 10 JKCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1c(Br)cc(Cl)cc1Br ZINC000103636842 569836845 /nfs/dbraw/zinc/83/68/45/569836845.db2.gz QDUCXBKVUGVUNR-LCYFTJDESA-N 0 2 469.564 5.584 50 10 JKCALN CCCCOC(=O)c1c(C)c(C(=O)OC(C)C)sc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000044827057 569839374 /nfs/dbraw/zinc/83/93/74/569839374.db2.gz VNCJCPGDCZBPNK-XMHGGMMESA-N 0 2 483.590 5.297 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000001092448 194022438 /nfs/dbraw/zinc/02/24/38/194022438.db2.gz STDVJUPLJIZSOB-HAHDFKILSA-N 0 2 469.928 5.567 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001125948 194036201 /nfs/dbraw/zinc/03/62/01/194036201.db2.gz IIQRZODHIOHSAO-CXUHLZMHSA-N 0 2 498.322 5.636 50 10 JKCALN O=C1NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)C1=Cc1cccc2ccccc12 ZINC000002989774 194196192 /nfs/dbraw/zinc/19/61/92/194196192.db2.gz CXNJOPYMAMGRCC-LFVJCYFKSA-N 0 2 482.923 6.579 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000002994380 194197614 /nfs/dbraw/zinc/19/76/14/194197614.db2.gz YDCALHUBTKPAFL-CPNJWEJPSA-N 0 2 481.474 5.396 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000009076287 194521818 /nfs/dbraw/zinc/52/18/18/194521818.db2.gz YMPOYQOXMZSAAY-UFAQQFSPSA-N 0 2 495.554 6.009 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)cc1 ZINC000009358758 194712419 /nfs/dbraw/zinc/71/24/19/194712419.db2.gz GAECNLAKEDYSNO-BOPFTXTBSA-N 0 2 457.269 5.769 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1 ZINC000009427538 194769000 /nfs/dbraw/zinc/76/90/00/194769000.db2.gz JFKWYPGZMMWJGP-FVBVXOILSA-N 0 2 471.557 5.055 50 10 JKCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000009891947 195015772 /nfs/dbraw/zinc/01/57/72/195015772.db2.gz HPJRGBSFQBGXPJ-RVDMUPIBSA-N 0 2 471.256 5.199 50 10 JKCALN CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000012374446 519847769 /nfs/dbraw/zinc/84/77/69/519847769.db2.gz JEEJNSSKDTWJGZ-IYBDPMFKSA-N 0 2 491.506 6.042 50 10 JKCALN CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000012374446 519847770 /nfs/dbraw/zinc/84/77/70/519847770.db2.gz JEEJNSSKDTWJGZ-IYBDPMFKSA-N 0 2 491.506 6.042 50 10 JKCALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000013810249 521459153 /nfs/dbraw/zinc/45/91/53/521459153.db2.gz SHCAEYXLJLUHPF-UYRXBGFRSA-N 0 2 464.861 5.283 50 10 JKCALN COC(=O)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000016156674 521933360 /nfs/dbraw/zinc/93/33/60/521933360.db2.gz QGWIFYLFBOCTMN-HYARGMPZSA-N 0 2 490.899 5.212 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000002982286 523408411 /nfs/dbraw/zinc/40/84/11/523408411.db2.gz PTCXBOYCAOYOSI-HYARGMPZSA-N 0 2 462.889 5.434 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)cc1 ZINC000016212299 523962839 /nfs/dbraw/zinc/96/28/39/523962839.db2.gz RCGLTMAOXDHIIB-HAHDFKILSA-N 0 2 471.469 5.243 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(Br)c3)C2=O)cc1 ZINC000027520673 524924387 /nfs/dbraw/zinc/92/43/87/524924387.db2.gz OFEHAFMFVPFPJP-DEDYPNTBSA-N 0 2 491.341 5.843 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4cccc5ccccc54)o3)C2=O)cc1 ZINC000020238493 524925572 /nfs/dbraw/zinc/92/55/72/524925572.db2.gz XQLVOUDZAJDKNV-QNGOZBTKSA-N 0 2 454.507 6.399 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)cc3)C2=O)cc1 ZINC000016292667 524927866 /nfs/dbraw/zinc/92/78/66/524927866.db2.gz MOEFEUDVGLKRDC-HYARGMPZSA-N 0 2 491.341 5.003 50 10 JKCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000016293165 524979424 /nfs/dbraw/zinc/97/94/24/524979424.db2.gz NFUMCZIDIFZIKQ-BETUJISGSA-N 0 2 483.870 5.572 50 10 JKCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000016293165 524979434 /nfs/dbraw/zinc/97/94/34/524979434.db2.gz NFUMCZIDIFZIKQ-BETUJISGSA-N 0 2 483.870 5.572 50 10 JKCALN Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000013893557 525172351 /nfs/dbraw/zinc/17/23/51/525172351.db2.gz LMGMUOSFLGFKFT-HYARGMPZSA-N 0 2 491.341 5.003 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000016268522 526087447 /nfs/dbraw/zinc/08/74/47/526087447.db2.gz NQUMBLVVWUHSJI-UDWIEESQSA-N 0 2 453.420 5.620 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1cc([N+](=O)[O-])ccc1Cl ZINC000020210197 527046026 /nfs/dbraw/zinc/04/60/26/527046026.db2.gz HZEKUSUIRPYHSQ-YBEGLDIGSA-N 0 2 471.256 5.199 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008737948 527046163 /nfs/dbraw/zinc/04/61/63/527046163.db2.gz DAHZDXWAGFYDQX-GZTJUZNOSA-N 0 2 482.246 5.124 50 10 JKCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001185660 527046507 /nfs/dbraw/zinc/04/65/07/527046507.db2.gz GKPNJUSTIGGLPY-CPNJWEJPSA-N 0 2 477.860 5.334 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1 ZINC000036081973 527048043 /nfs/dbraw/zinc/04/80/43/527048043.db2.gz GFYFOVDZPMOQQA-LFIBNONCSA-N 0 2 471.694 5.029 50 10 JKCALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(CNc2ccc(-c3nc4ccccc4s3)cc2)c1O ZINC000036187702 527330779 /nfs/dbraw/zinc/33/07/79/527330779.db2.gz LSPDGOQSTBZRPJ-UHFFFAOYSA-N 0 2 467.550 6.780 50 10 JKCALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)c1 ZINC000006142733 527355835 /nfs/dbraw/zinc/35/58/35/527355835.db2.gz ULZNGRYZWVUFSL-UHFFFAOYSA-N 0 2 493.975 5.516 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000000843249 553793929 /nfs/dbraw/zinc/79/39/29/553793929.db2.gz PBDSHLQVCGUEPN-GDNBJRDFSA-N 0 2 461.688 5.573 50 10 JKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000001154594 553918240 /nfs/dbraw/zinc/91/82/40/553918240.db2.gz OWCRELCKFQEPAH-WOJGMQOQSA-N 0 2 487.865 5.433 50 10 JKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001185200 553930300 /nfs/dbraw/zinc/93/03/00/553930300.db2.gz CRMPHWFUQPLHCH-DEDYPNTBSA-N 0 2 477.860 5.334 50 10 JKCALN Cc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c(C)c1 ZINC000001265586 553938553 /nfs/dbraw/zinc/93/85/53/553938553.db2.gz UQCLBGHHTZOITC-JLPGSUDCSA-N 0 2 497.526 5.983 50 10 JKCALN Cc1ccccc1OCCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002232392 554105893 /nfs/dbraw/zinc/10/58/93/554105893.db2.gz NNYVMYGVMWSWGL-ULJHMMPZSA-N 0 2 497.526 5.224 50 10 JKCALN Cc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1C ZINC000002258756 554120747 /nfs/dbraw/zinc/12/07/47/554120747.db2.gz BWEGMDFFBDXWHT-XYGWBWBKSA-N 0 2 497.526 5.143 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000002307091 554142134 /nfs/dbraw/zinc/14/21/34/554142134.db2.gz UGGDMPAAQZLVOE-PCLIKHOPSA-N 0 2 469.585 5.675 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000002333163 554152389 /nfs/dbraw/zinc/15/23/89/554152389.db2.gz FCRFHXPEPNKGJB-WSDLNYQXSA-N 0 2 472.501 5.434 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3C(C)C)C2=O)cc1Cl ZINC000002590111 554238767 /nfs/dbraw/zinc/23/87/67/554238767.db2.gz LOIMVHIPQKLNGQ-PXLXIMEGSA-N 0 2 491.975 5.523 50 10 JKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000006198462 554519529 /nfs/dbraw/zinc/51/95/29/554519529.db2.gz KZGXJRKJTIIQSR-BUVRLJJBSA-N 0 2 495.004 5.476 50 10 JKCALN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2cccc(OCc3ccccc3Cl)c2)C1=O ZINC000006767217 554557726 /nfs/dbraw/zinc/55/77/26/554557726.db2.gz SDXFWKYICPKPJC-UYRXBGFRSA-N 0 2 481.335 5.547 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccccc4Cl)c3)C2=O)cc1C ZINC000006858439 554558979 /nfs/dbraw/zinc/55/89/79/554558979.db2.gz PZXPETKVAOPGKC-HMAPJEAMSA-N 0 2 460.917 5.202 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1Cl ZINC000008741104 554643536 /nfs/dbraw/zinc/64/35/36/554643536.db2.gz UQWOGXKEDLOXPP-XKZIYDEJSA-N 0 2 499.954 6.167 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000008743066 554646048 /nfs/dbraw/zinc/64/60/48/554646048.db2.gz OMARYOCHCGVSOQ-WSDLNYQXSA-N 0 2 458.474 5.126 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008744272 554647441 /nfs/dbraw/zinc/64/74/41/554647441.db2.gz ZYERTSFOSOXGJB-LGUFXXKBSA-N 0 2 493.563 6.180 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000008766763 554667306 /nfs/dbraw/zinc/66/73/06/554667306.db2.gz ITQIAKZNBUMMCO-YVLHZVERSA-N 0 2 461.688 6.414 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000008768793 554669350 /nfs/dbraw/zinc/66/93/50/554669350.db2.gz YDAYPSCWJWRGGU-CJLVFECKSA-N 0 2 463.921 5.290 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc([C@H](C)CC)cc3)C2=O)cc1 ZINC000008830154 554720100 /nfs/dbraw/zinc/72/01/00/554720100.db2.gz ATOKWDIIQZKAIK-CTDSJEBPSA-N 0 2 485.584 5.309 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000008856340 554752297 /nfs/dbraw/zinc/75/22/97/554752297.db2.gz HGARYGCUFCAUHR-MHWRWJLKSA-N 0 2 472.240 5.032 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008997428 554858893 /nfs/dbraw/zinc/85/88/93/554858893.db2.gz BXURNAONIBVMOF-ZFOBRQHDSA-N 0 2 477.564 6.710 50 10 JKCALN Cc1cccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000009057139 554876341 /nfs/dbraw/zinc/87/63/41/554876341.db2.gz SPQPMTSMRWVQGR-HYARGMPZSA-N 0 2 491.341 5.003 50 10 JKCALN CC[C@H](C1=NN2C(=NC(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=N)S1)c1ccccc1 ZINC000009057237 554876489 /nfs/dbraw/zinc/87/64/89/554876489.db2.gz DXSGHFVUZGQKDJ-FJIOCMFRSA-N 0 2 459.358 5.512 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000009075874 554886940 /nfs/dbraw/zinc/88/69/40/554886940.db2.gz IYECFIUQNVYWPQ-VOMLJKFNSA-N 0 2 496.394 6.023 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000009075832 554886953 /nfs/dbraw/zinc/88/69/53/554886953.db2.gz XLLCCCIABDHLJY-SNFPTOCBSA-N 0 2 491.975 5.400 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009075930 554887177 /nfs/dbraw/zinc/88/71/77/554887177.db2.gz DTUPVBAWFVUHNL-XYGWBWBKSA-N 0 2 463.537 5.227 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000009076376 554887851 /nfs/dbraw/zinc/88/78/51/554887851.db2.gz OVYGPYPPALXMTK-XMSCMFJESA-N 0 2 461.949 5.370 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4C)c3C)C2=O)cc1 ZINC000009076556 554887894 /nfs/dbraw/zinc/88/78/94/554887894.db2.gz SRCZHGKNTYNZNA-GIKSKMNSSA-N 0 2 455.558 5.582 50 10 JKCALN Cc1c(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(-c2ccccc2)n1-c1ccccc1 ZINC000009144460 554936140 /nfs/dbraw/zinc/93/61/40/554936140.db2.gz WMBMBODDCGWCTJ-ONUIUJJFSA-N 0 2 475.548 5.736 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1 ZINC000009166281 554951338 /nfs/dbraw/zinc/95/13/38/554951338.db2.gz JFKWYPGZMMWJGP-HBTCSRNFSA-N 0 2 471.557 5.055 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000009310356 555086104 /nfs/dbraw/zinc/08/61/04/555086104.db2.gz JNAXHXFZOOASBY-OEAKJJBVSA-N 0 2 485.927 5.018 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009427978 555193526 /nfs/dbraw/zinc/19/35/26/555193526.db2.gz FZVPGTMFNSBRMC-RIRGPFDCSA-N 0 2 491.591 6.178 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009428570 555194119 /nfs/dbraw/zinc/19/41/19/555194119.db2.gz KLUIWCVQBKHOPV-ITYLOYPMSA-N 0 2 493.563 5.258 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc5ccccc54)c3C)C2=O)cc1 ZINC000009471607 555254745 /nfs/dbraw/zinc/25/47/45/555254745.db2.gz UFQGVXSEFRMOMU-UQQQWYQISA-N 0 2 463.537 5.476 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009477509 555258435 /nfs/dbraw/zinc/25/84/35/555258435.db2.gz FZVPGTMFNSBRMC-FIOJILPZSA-N 0 2 491.591 6.178 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)cc1Cl ZINC000009477835 555259264 /nfs/dbraw/zinc/25/92/64/555259264.db2.gz NFRQIXLYTKQCLJ-XKZIYDEJSA-N 0 2 499.954 5.326 50 10 JKCALN Cc1cccc(OCCOc2c(Cl)cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2Cl)c1 ZINC000009659803 555363343 /nfs/dbraw/zinc/36/33/43/555363343.db2.gz KVTJKYYOGNFRJU-DEDYPNTBSA-N 0 2 483.351 5.221 50 10 JKCALN CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cc([N+](=O)[O-])cc(Br)c2O)cc1 ZINC000019899176 555534764 /nfs/dbraw/zinc/53/47/64/555534764.db2.gz QGKYJYQOQFLUHR-UHFFFAOYSA-N 0 2 470.367 5.375 50 10 JKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Br)o1 ZINC000009851161 555554134 /nfs/dbraw/zinc/55/41/34/555554134.db2.gz SOQYRVVVPLRZAH-KEBDBYFISA-N 0 2 495.373 5.176 50 10 JKCALN Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000013685675 555579128 /nfs/dbraw/zinc/57/91/28/555579128.db2.gz GKTCRXUSDIZKKW-QRVIBDJDSA-N 0 2 483.955 6.467 50 10 JKCALN COc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000013685934 555579200 /nfs/dbraw/zinc/57/92/00/555579200.db2.gz TVSJHQYDMBNZOK-JLPGSUDCSA-N 0 2 499.498 5.375 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000013689429 555582926 /nfs/dbraw/zinc/58/29/26/555582926.db2.gz ORHKKGCWIBBNSZ-IEOAWGNMSA-N 0 2 496.394 6.023 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000013689523 555583143 /nfs/dbraw/zinc/58/31/43/555583143.db2.gz AODAHHZPIIFZNT-QAIWHXNASA-N 0 2 496.394 6.023 50 10 JKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000013897174 555644480 /nfs/dbraw/zinc/64/44/80/555644480.db2.gz PPGHCLRPCMQPNT-OSWZSTQVSA-N 0 2 498.579 5.633 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 ZINC000013940020 555649872 /nfs/dbraw/zinc/64/98/72/555649872.db2.gz WHBLEHVMJGQRTL-FYJGNVAPSA-N 0 2 476.916 5.743 50 10 JKCALN Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000013940353 555650883 /nfs/dbraw/zinc/65/08/83/555650883.db2.gz GCEXMESDHIVKPT-KQWNVCNZSA-N 0 2 490.943 5.081 50 10 JKCALN C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113143 555650955 /nfs/dbraw/zinc/65/09/55/555650955.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113143 555650958 /nfs/dbraw/zinc/65/09/58/555650958.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113143 555650960 /nfs/dbraw/zinc/65/09/60/555650960.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113143 555650963 /nfs/dbraw/zinc/65/09/63/555650963.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651000 /nfs/dbraw/zinc/65/10/00/555651000.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651002 /nfs/dbraw/zinc/65/10/02/555651002.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN C[C@@H]1CCC[N@@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651003 /nfs/dbraw/zinc/65/10/03/555651003.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN C[C@@H]1CCC[N@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651004 /nfs/dbraw/zinc/65/10/04/555651004.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 0 2 476.617 5.335 50 10 biogenic JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)o2)cc1[N+](=O)[O-] ZINC000014010836 555670276 /nfs/dbraw/zinc/67/02/76/555670276.db2.gz KIIAAIYAWIWAJP-GXDHUFHOSA-N 0 2 486.267 5.977 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020210201 555702705 /nfs/dbraw/zinc/70/27/05/555702705.db2.gz RUTOYAQXEVAJGL-YBEGLDIGSA-N 0 2 471.256 5.199 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SCc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000020324490 555772317 /nfs/dbraw/zinc/77/23/17/555772317.db2.gz SCBIQUCAWLLFDS-UNOMPAQXSA-N 0 2 452.919 6.040 50 10 JKCALN CC1=NN(c2ccc3ccccc3c2)C(=O)/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000015015441 555855754 /nfs/dbraw/zinc/85/57/54/555855754.db2.gz NPGQOFQGSKDQLW-IUXPMGMMSA-N 0 2 486.163 5.877 50 10 JKCALN CCCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000022364452 555926388 /nfs/dbraw/zinc/92/63/88/555926388.db2.gz PBVJYDNPVDFSBW-WUXMJOGZSA-N 0 2 488.154 5.755 50 10 JKCALN Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000012345759 555956498 /nfs/dbraw/zinc/95/64/98/555956498.db2.gz RTSBMFBVOKVDQR-STZFKDTASA-N 0 2 483.351 5.221 50 10 JKCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000015799362 556007783 /nfs/dbraw/zinc/00/77/83/556007783.db2.gz SXDHAGBNOBDRPD-RGVLZGJSSA-N 0 2 499.910 5.578 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)c(OC)c1 ZINC000015799438 556007822 /nfs/dbraw/zinc/00/78/22/556007822.db2.gz GCBMGXDMLULCTQ-LPYMAVHISA-N 0 2 492.915 5.443 50 10 JKCALN CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 ZINC000023382852 556050475 /nfs/dbraw/zinc/05/04/75/556050475.db2.gz ZAOMHENTILYTRS-ZVHZXABRSA-N 0 2 470.529 5.176 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1Cl ZINC000017058399 556214361 /nfs/dbraw/zinc/21/43/61/556214361.db2.gz DZDKVMPYFSXVPX-XSFVSMFZSA-N 0 2 479.920 5.044 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3Cl)C2=O)cc1 ZINC000017058851 556214768 /nfs/dbraw/zinc/21/47/68/556214768.db2.gz ILWTXUSDLMJJND-VJWQYWRGSA-N 0 2 491.975 5.605 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000025559607 556220855 /nfs/dbraw/zinc/22/08/55/556220855.db2.gz IEDFKTDQDQWIOB-OXQOHEQNSA-N 0 2 496.213 6.765 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000025559522 556220937 /nfs/dbraw/zinc/22/09/37/556220937.db2.gz OZLCZIAAFKXVTM-UZLBHIALSA-N 0 2 451.762 6.656 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000025559514 556220962 /nfs/dbraw/zinc/22/09/62/556220962.db2.gz OZLCZIAAFKXVTM-JXFKEZNVSA-N 0 2 451.762 6.656 50 10 JKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=O)c1 ZINC000027527822 556289598 /nfs/dbraw/zinc/28/95/98/556289598.db2.gz CJNPWBLWMNWPDP-XHPQRKPJSA-N 0 2 498.579 6.257 50 10 JKCALN CCc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2)c1 ZINC000027527821 556289662 /nfs/dbraw/zinc/28/96/62/556289662.db2.gz CMSOAKMWAYQXNX-ITYLOYPMSA-N 0 2 484.552 5.830 50 10 JKCALN CCOc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)S2)cc1 ZINC000018193708 556301606 /nfs/dbraw/zinc/30/16/06/556301606.db2.gz LHXHTIFCTTZTEH-DHDCSXOGSA-N 0 2 498.196 5.398 50 10 JKCALN CC(C)(C)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000019789749 556370037 /nfs/dbraw/zinc/37/00/37/556370037.db2.gz UAIHATSSVNLVOB-UHFFFAOYSA-N 0 2 477.479 5.439 50 10 biogenic JKCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(C(F)(F)F)oc32)CC1 ZINC000019791760 556371114 /nfs/dbraw/zinc/37/11/14/556371114.db2.gz HZGGVGQQBZKOLA-UHFFFAOYSA-N 0 2 476.495 5.064 50 10 biogenic JKCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc54)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019791784 556371144 /nfs/dbraw/zinc/37/11/44/556371144.db2.gz HESWFMURDPMTQJ-HOTGVXAUSA-N 0 2 483.486 5.947 50 10 biogenic JKCALN O=c1c(-c2ccc(Cl)cc2)coc2c1ccc([O-])c2C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019793070 556372405 /nfs/dbraw/zinc/37/24/05/556372405.db2.gz SIMYSFRVSLNZHC-UHFFFAOYSA-N 0 2 460.961 5.137 50 10 biogenic JKCALN O=c1c(-c2ccc(Cl)cc2)coc2c1ccc([O-])c2CN1CC[NH+](Cc2ccccc2)CC1 ZINC000019793070 556372406 /nfs/dbraw/zinc/37/24/06/556372406.db2.gz SIMYSFRVSLNZHC-UHFFFAOYSA-N 0 2 460.961 5.137 50 10 biogenic JKCALN Cc1cc(C)cc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(Cc4ccccc4)CC3)c2=O)c1 ZINC000019794052 556373559 /nfs/dbraw/zinc/37/35/59/556373559.db2.gz WRACOUADZLUMFH-UHFFFAOYSA-N 0 2 484.596 5.534 50 10 JKCALN Cc1cc(C)cc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](Cc4ccccc4)CC3)c2=O)c1 ZINC000019794052 556373564 /nfs/dbraw/zinc/37/35/64/556373564.db2.gz WRACOUADZLUMFH-UHFFFAOYSA-N 0 2 484.596 5.534 50 10 JKCALN Cc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000034380237 569640140 /nfs/dbraw/zinc/64/01/40/569640140.db2.gz SCYNBPGKZVCOMX-KOEQRZSOSA-N 0 2 497.526 5.429 50 10 JKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000095470936 569723280 /nfs/dbraw/zinc/72/32/80/569723280.db2.gz YWWHXXLAMIZTPY-JCMHNJIXSA-N 0 2 480.977 5.168 50 10 JKCALN O=C1C[C@H](c2ccccc2Br)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115848 569734925 /nfs/dbraw/zinc/73/49/25/569734925.db2.gz IPCNHNKEHXRZQS-CQSZACIVSA-N 0 2 479.282 5.075 50 10 biogenic JKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(O)cc1O ZINC000096602461 569742599 /nfs/dbraw/zinc/74/25/99/569742599.db2.gz JHZNGTWOPUNRAO-YVNNLAQVSA-N 0 2 458.514 5.072 50 10 JKCALN CCOc1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000100525155 569763654 /nfs/dbraw/zinc/76/36/54/569763654.db2.gz BZZAOKJCSFWLTI-ZFZZVZNFSA-N 0 2 484.379 5.846 50 10 JKCALN COc1ccccc1N=N[C@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000100525175 569763713 /nfs/dbraw/zinc/76/37/13/569763713.db2.gz KKKBUWYNHKPHSO-IUBFCHALSA-N 0 2 470.352 5.456 50 10 JKCALN COc1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000100525193 569763745 /nfs/dbraw/zinc/76/37/45/569763745.db2.gz YNSXSLOOOBADLJ-FTGFMQHASA-N 0 2 470.352 5.456 50 10 JKCALN O=C1c2c(c(-c3ccccc3)ccc2-c2ccccc2)C(=O)C1c1ccc(-c2ccccc2)cc1 ZINC000100710332 569767485 /nfs/dbraw/zinc/76/74/85/569767485.db2.gz FLZGKPRTKHXGKG-UHFFFAOYSA-N 0 2 450.537 7.850 50 10 JKCALN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3cccc4ccccc43)c2=O)c(C(=O)OCC)c1C ZINC000101112397 569783235 /nfs/dbraw/zinc/78/32/35/569783235.db2.gz LKRLZTPNIDMOAL-XMHGGMMESA-N 0 2 491.569 5.282 50 10 JKCALN CCOC(=O)c1sc(N=CC2C(=O)N(c3cccc4ccccc43)N=C2C)c(C(=O)OCC)c1C ZINC000101112397 569783236 /nfs/dbraw/zinc/78/32/36/569783236.db2.gz LKRLZTPNIDMOAL-XMHGGMMESA-N 0 2 491.569 5.282 50 10 JKCALN Cc1[nH]n(-c2cccc3ccccc32)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000103646668 569836953 /nfs/dbraw/zinc/83/69/53/569836953.db2.gz PYOPHHUIBPRCPM-PDGQHHTCSA-N 0 2 480.380 6.384 50 10 JKCALN CCOC(=O)c1c(N=CC2C(=O)N(c3ccc(Br)cc3)N=C2C)sc2c1CCCC2 ZINC000103884150 569838701 /nfs/dbraw/zinc/83/87/01/569838701.db2.gz QGTPVLMQOGOLEF-ATVHPVEESA-N 0 2 488.407 5.285 50 10 JKCALN COC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1N=CC1C(C)=NN(c2ccccc2)C1=O ZINC000044827100 569839329 /nfs/dbraw/zinc/83/93/29/569839329.db2.gz CWZFEFLZPCZPFR-XMHGGMMESA-N 0 2 488.569 5.122 50 10 JKCALN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1N=CC1C(=O)N(c2ccc(Br)cc2C)N=C1C ZINC000108386430 569859486 /nfs/dbraw/zinc/85/94/86/569859486.db2.gz JMGDGYWJORGQQQ-XKZIYDEJSA-N 0 2 492.421 5.895 50 10 JKCALN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2ccccc2OCC(=O)Nc2ccccc2)C1=O ZINC000001114052 194028698 /nfs/dbraw/zinc/02/86/98/194028698.db2.gz XYIFEOCZMQTTDT-DEDYPNTBSA-N 0 2 489.915 5.173 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000001214782 194072393 /nfs/dbraw/zinc/07/23/93/194072393.db2.gz TURFRORNPRCYNB-GZTJUZNOSA-N 0 2 451.822 5.323 50 10 JKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000001421587 194117878 /nfs/dbraw/zinc/11/78/78/194117878.db2.gz YJOPZLWVRWNPTM-HZHRSRAPSA-N 0 2 480.977 5.168 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000002970567 194187880 /nfs/dbraw/zinc/18/78/80/194187880.db2.gz PLYKKHGPDFAEAP-MHWRWJLKSA-N 0 2 455.785 5.154 50 10 JKCALN O=C1NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C/c1cc2ccccc2[nH]1 ZINC000002989419 194196252 /nfs/dbraw/zinc/19/62/52/194196252.db2.gz QFQDRXVGWSGJID-KGENOOAVSA-N 0 2 471.900 5.067 50 10 JKCALN Cc1c(C(=O)c2ccccc2NS(=O)(=O)c2cccs2)n2ccccc2c1C1=CCCCC1 ZINC000003242217 194248734 /nfs/dbraw/zinc/24/87/34/194248734.db2.gz RMGVEXILIQAQLB-UHFFFAOYSA-N 0 2 476.623 6.298 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(F)c1 ZINC000004209086 194384534 /nfs/dbraw/zinc/38/45/34/194384534.db2.gz NBOBKKLPIHVXJK-LPYMAVHISA-N 0 2 474.488 5.537 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000004209035 194384618 /nfs/dbraw/zinc/38/46/18/194384618.db2.gz MDDCBZQBAJMFRI-OEAKJJBVSA-N 0 2 471.469 5.297 50 10 JKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1ccc(C(F)(F)F)cc1 ZINC000009323978 194691802 /nfs/dbraw/zinc/69/18/02/194691802.db2.gz PABFNVIIBHBIPH-FMCGGJTJSA-N 0 2 494.513 5.840 50 10 JKCALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(O)cc1O ZINC000059105162 195388555 /nfs/dbraw/zinc/38/85/55/195388555.db2.gz JHZNGTWOPUNRAO-LSHDLFTRSA-N 0 2 458.514 5.072 50 10 JKCALN CC(C)OC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4cccc(Cl)c4)C3=O)o2)ccc1Cl ZINC000033333409 519752048 /nfs/dbraw/zinc/75/20/48/519752048.db2.gz KTLVOEXLKDPDTE-XDHOZWIPSA-N 0 2 485.323 5.280 50 10 JKCALN CCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC ZINC000033414372 520849903 /nfs/dbraw/zinc/84/99/03/520849903.db2.gz CTSDWYUWGCNPSK-JYRVWZFOSA-N 0 2 468.815 5.273 50 10 JKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 ZINC000016349755 520895039 /nfs/dbraw/zinc/89/50/39/520895039.db2.gz UETJZXCKWPWXPP-HAHDFKILSA-N 0 2 480.977 5.168 50 10 JKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)cc1 ZINC000009009563 521036531 /nfs/dbraw/zinc/03/65/31/521036531.db2.gz MZNNTXBUFPNTJA-XIEYBQDHSA-N 0 2 481.552 5.545 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000015836594 521945515 /nfs/dbraw/zinc/94/55/15/521945515.db2.gz YLCXEOYORUFFQZ-VXLYETTFSA-N 0 2 496.878 5.279 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1F ZINC000033424046 521960338 /nfs/dbraw/zinc/96/03/38/521960338.db2.gz IVGTXMLWPDIUEX-ODLFYWEKSA-N 0 2 480.879 5.573 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)c(OC)c1 ZINC000033317797 523417613 /nfs/dbraw/zinc/41/76/13/523417613.db2.gz PYAFHHDHYYMGBO-UCQKPKSFSA-N 0 2 472.497 5.098 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)c([N+](=O)[O-])c4)c3C)C2=O)cc1 ZINC000001163693 523963042 /nfs/dbraw/zinc/96/30/42/523963042.db2.gz QUQOSPGGXGTUHV-LPYMAVHISA-N 0 2 472.501 5.380 50 10 JKCALN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000016739205 524184603 /nfs/dbraw/zinc/18/46/03/524184603.db2.gz NPFRDHZCEKVJIL-IYBDPMFKSA-N 0 2 477.479 5.536 50 10 JKCALN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000016739205 524184613 /nfs/dbraw/zinc/18/46/13/524184613.db2.gz NPFRDHZCEKVJIL-IYBDPMFKSA-N 0 2 477.479 5.536 50 10 JKCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O ZINC000033398413 524321289 /nfs/dbraw/zinc/32/12/89/524321289.db2.gz OTLZEJPUAJZTNI-STZFKDTASA-N 0 2 462.889 5.434 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SCc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000020324502 524393503 /nfs/dbraw/zinc/39/35/03/524393503.db2.gz ZTAWBQKTROUHHG-UNOMPAQXSA-N 0 2 468.918 5.741 50 10 JKCALN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000012445748 524455500 /nfs/dbraw/zinc/45/55/00/524455500.db2.gz KHYYQDGXOOPVAZ-IYBDPMFKSA-N 0 2 477.479 5.536 50 10 biogenic JKCALN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000012445748 524455509 /nfs/dbraw/zinc/45/55/09/524455509.db2.gz KHYYQDGXOOPVAZ-IYBDPMFKSA-N 0 2 477.479 5.536 50 10 biogenic JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000001160692 524924627 /nfs/dbraw/zinc/92/46/27/524924627.db2.gz ZZSCMTTZUSBGHO-UDWIEESQSA-N 0 2 491.887 5.642 50 10 JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1Cl ZINC000013810230 525742874 /nfs/dbraw/zinc/74/28/74/525742874.db2.gz OKLSQBLSPVWSBM-BOPFTXTBSA-N 0 2 485.721 6.178 50 10 JKCALN O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1cc(Cl)cc(Cl)c1O ZINC000001197192 526939230 /nfs/dbraw/zinc/93/92/30/526939230.db2.gz OSOUDZJOGKOIDZ-ONNFQVAWSA-N 0 2 462.141 5.677 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1c(OCc2cccc(F)c2)ccc2ccccc21 ZINC000001175237 527045919 /nfs/dbraw/zinc/04/59/19/527045919.db2.gz LJBVRPYQHRRXEL-BUVRLJJBSA-N 0 2 482.467 5.770 50 10 JKCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000016156352 527046596 /nfs/dbraw/zinc/04/65/96/527046596.db2.gz YHFWIQBWXBWAFU-MTJSOVHGSA-N 0 2 477.860 5.334 50 10 JKCALN O=C1NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000001150914 527046845 /nfs/dbraw/zinc/04/68/45/527046845.db2.gz BBNMEXRIDDMCSL-RGVLZGJSSA-N 0 2 476.872 5.154 50 10 JKCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccccc1OCc1ccccc1Cl ZINC000015836324 527046873 /nfs/dbraw/zinc/04/68/73/527046873.db2.gz FYHVKHHVRVXFDH-XDHOZWIPSA-N 0 2 477.860 5.334 50 10 JKCALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1Oc1ccc2ccccc2c1 ZINC000019791838 527463117 /nfs/dbraw/zinc/46/31/17/527463117.db2.gz QXBGDZDJNAUNPL-UHFFFAOYSA-N 0 2 471.431 5.295 50 10 JKCALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1Cl ZINC000019791513 527463164 /nfs/dbraw/zinc/46/31/64/527463164.db2.gz LOHRAJVSXCTPKI-UHFFFAOYSA-N 0 2 474.262 5.323 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)c(OC)c1 ZINC000001184212 553929986 /nfs/dbraw/zinc/92/99/86/553929986.db2.gz PYAFHHDHYYMGBO-OEAKJJBVSA-N 0 2 472.497 5.098 50 10 JKCALN CCc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)cc1 ZINC000002234763 554106970 /nfs/dbraw/zinc/10/69/70/554106970.db2.gz BLIZIKXSRRCXCO-XKZIYDEJSA-N 0 2 461.949 5.285 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000002235452 554107547 /nfs/dbraw/zinc/10/75/47/554107547.db2.gz XMURCPLVBUKHAE-WGOQTCKBSA-N 0 2 489.506 6.489 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12 ZINC000002248951 554113244 /nfs/dbraw/zinc/11/32/44/554113244.db2.gz GIWMLDKRAYNZKA-JJIBRWJFSA-N 0 2 499.954 5.430 50 10 JKCALN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000002373040 554171877 /nfs/dbraw/zinc/17/18/77/554171877.db2.gz HTKHWFATSLDKNY-LPYMAVHISA-N 0 2 469.928 5.522 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000008741492 554644013 /nfs/dbraw/zinc/64/40/13/554644013.db2.gz WGHSYYILDCYTAB-XKZIYDEJSA-N 0 2 473.891 5.989 50 10 JKCALN Cc1cccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000008743495 554646260 /nfs/dbraw/zinc/64/62/60/554646260.db2.gz JNTIITMHPIBUIU-KOEQRZSOSA-N 0 2 497.526 6.065 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)c1 ZINC000008767797 554668462 /nfs/dbraw/zinc/66/84/62/554668462.db2.gz NWZNYUINQJFPGW-WOJGMQOQSA-N 0 2 455.297 5.741 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000008767926 554668492 /nfs/dbraw/zinc/66/84/92/554668492.db2.gz YFURKOIMFJAGNG-BOPFTXTBSA-N 0 2 471.694 5.869 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=O)cc1 ZINC000008993766 554854044 /nfs/dbraw/zinc/85/40/44/554854044.db2.gz DPPSELHAQHKYNR-LGUFXXKBSA-N 0 2 498.579 5.417 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)o1 ZINC000009041912 554869011 /nfs/dbraw/zinc/86/90/11/554869011.db2.gz KKAGIJKORMDKNJ-BOPFTXTBSA-N 0 2 459.310 6.244 50 10 JKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)c1 ZINC000009089864 554890601 /nfs/dbraw/zinc/89/06/01/554890601.db2.gz SSMGYNZJSLEFLZ-JJIBRWJFSA-N 0 2 451.526 5.455 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000009090006 554890941 /nfs/dbraw/zinc/89/09/41/554890941.db2.gz YBMIHDREDGJUMS-HMAPJEAMSA-N 0 2 455.901 5.850 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)c1 ZINC000009090125 554890981 /nfs/dbraw/zinc/89/09/81/554890981.db2.gz OORNVXVETLYBPM-HZHRSRAPSA-N 0 2 485.971 5.390 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1Cl ZINC000009190979 554962729 /nfs/dbraw/zinc/96/27/29/554962729.db2.gz QNXUVRJRWFMSGQ-BOPFTXTBSA-N 0 2 485.721 5.337 50 10 JKCALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1Cc1ccccc1 ZINC000009296564 555073326 /nfs/dbraw/zinc/07/33/26/555073326.db2.gz NYJVFVHUVXIRQX-ZSOIEALJSA-N 0 2 485.222 5.319 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000009423991 555188313 /nfs/dbraw/zinc/18/83/13/555188313.db2.gz CJCQTYKWVRWPSL-UCQKPKSFSA-N 0 2 483.955 5.876 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009424489 555189180 /nfs/dbraw/zinc/18/91/80/555189180.db2.gz DRXJQUOAHOLMIG-JAIQZWGSSA-N 0 2 487.865 5.433 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000009428124 555193642 /nfs/dbraw/zinc/19/36/42/555193642.db2.gz YAGGXTSGPFHWKT-XWCAUFEOSA-N 0 2 480.973 6.264 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 ZINC000009428551 555194114 /nfs/dbraw/zinc/19/41/14/555194114.db2.gz KVAUWOVLMGKEGA-QIQQCEGHSA-N 0 2 483.351 6.433 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 ZINC000009428467 555194199 /nfs/dbraw/zinc/19/41/99/555194199.db2.gz AGLDPNVGPVNATQ-ATVHPVEESA-N 0 2 455.297 5.482 50 10 JKCALN O=C1C=Cc2ccccc2C1=NNc1c(Br)cc(Br)cc1-c1nn[nH]n1 ZINC000009438811 555208596 /nfs/dbraw/zinc/20/85/96/555208596.db2.gz WENSDJBUUOCVKU-QZQOTICOSA-N 0 2 474.116 5.666 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc5ccccc54)c3C)C2=O)cc1Cl ZINC000009456702 555226275 /nfs/dbraw/zinc/22/62/75/555226275.db2.gz RNFNJQOZNSSVMR-HMAPJEAMSA-N 0 2 499.954 5.576 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009477636 555258666 /nfs/dbraw/zinc/25/86/66/555258666.db2.gz UDCGTJBSRPVNNA-XIAMHYJPSA-N 0 2 491.591 6.178 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)C2=O)cc1 ZINC000009659535 555363019 /nfs/dbraw/zinc/36/30/19/555363019.db2.gz IMRORCXGUSGRQW-XHPQRKPJSA-N 0 2 498.579 5.417 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1ccc(Cl)cc1Cl ZINC000013570400 555508456 /nfs/dbraw/zinc/50/84/56/555508456.db2.gz AXKXSSIGZMOKKZ-QGOAFFKASA-N 0 2 488.302 5.520 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1 ZINC000013685277 555578881 /nfs/dbraw/zinc/57/88/81/555578881.db2.gz JFKWYPGZMMWJGP-SWYXWEQBSA-N 0 2 471.557 5.055 50 10 JKCALN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc([C@H](C)CC)cc4)C3=O)o2)cc1 ZINC000013687851 555581041 /nfs/dbraw/zinc/58/10/41/555581041.db2.gz UYAYEWVCXVVTNE-CXJVOSNZSA-N 0 2 486.524 5.303 50 10 JKCALN CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1C=Nc1c2nsnc2ccc1C ZINC000020036801 555611246 /nfs/dbraw/zinc/61/12/46/555611246.db2.gz LEKMUUWPEDISSJ-ZROIWOOFSA-N 0 2 456.369 5.098 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 ZINC000013896604 555643631 /nfs/dbraw/zinc/64/36/31/555643631.db2.gz BSNNZAOIDSEZIT-NAHYFOQLSA-N 0 2 472.516 5.585 50 10 JKCALN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000013940311 555650474 /nfs/dbraw/zinc/65/04/74/555650474.db2.gz PUGFUVGMYMHQQU-WOJGMQOQSA-N 0 2 451.822 5.323 50 10 JKCALN C[C@@H](Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1)c1ccccc1 ZINC000013940463 555651249 /nfs/dbraw/zinc/65/12/49/555651249.db2.gz RTQMPVNYFCRYPZ-GRVPHDJPSA-N 0 2 491.341 5.256 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc([C@H](C)CC)cc3)C2=O)cc1 ZINC000013940698 555651590 /nfs/dbraw/zinc/65/15/90/555651590.db2.gz ATOKWDIIQZKAIK-KHKYUJEISA-N 0 2 485.584 6.150 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000013942087 555653074 /nfs/dbraw/zinc/65/30/74/555653074.db2.gz APRGYPOHPLUEEI-GZTJUZNOSA-N 0 2 471.694 5.029 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000013943034 555654398 /nfs/dbraw/zinc/65/43/98/555654398.db2.gz TUNODDOJGJFFMM-BKUYFWCQSA-N 0 2 467.308 5.239 50 10 JKCALN COc1cccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)c2C)c1 ZINC000014010831 555670320 /nfs/dbraw/zinc/67/03/20/555670320.db2.gz PJPVMBMEJNUGJD-WQRHYEAKSA-N 0 2 484.339 5.076 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000020210161 555702770 /nfs/dbraw/zinc/70/27/70/555702770.db2.gz IYUWFQQXUDLNPU-BOPFTXTBSA-N 0 2 456.285 5.299 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(SCc2ccc(Cl)cc2)o1 ZINC000020324541 555772575 /nfs/dbraw/zinc/77/25/75/555772575.db2.gz FRNAHROBHKEDCF-WQRHYEAKSA-N 0 2 456.882 5.871 50 10 JKCALN CCCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000022364413 555926024 /nfs/dbraw/zinc/92/60/24/555926024.db2.gz XCIYUSRWAJJISK-RIYZIHGNSA-N 0 2 498.160 5.211 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000015922458 556069412 /nfs/dbraw/zinc/06/94/12/556069412.db2.gz XPBWURPOHQGIJK-OZXSUGGESA-N 0 2 495.793 7.748 50 10 JKCALN CC(C)(C)c1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(C(C)(C)C)c1O ZINC000015945128 556081202 /nfs/dbraw/zinc/08/12/02/556081202.db2.gz LAHLLDPIKQIOQV-CXUHLZMHSA-N 0 2 464.518 5.223 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)C2=O)cc1Cl ZINC000017044452 556210437 /nfs/dbraw/zinc/21/04/37/556210437.db2.gz NSRMGSDRRDWKAO-PTNGSMBKSA-N 0 2 457.269 5.769 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000017057519 556214444 /nfs/dbraw/zinc/21/44/44/556214444.db2.gz XLLCCCIABDHLJY-KHCKMINHSA-N 0 2 491.975 6.241 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3Cl)C2=O)cc1 ZINC000017058847 556214716 /nfs/dbraw/zinc/21/47/16/556214716.db2.gz ILWTXUSDLMJJND-YMNYDYPGSA-N 0 2 491.975 5.605 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025558573 556220620 /nfs/dbraw/zinc/22/06/20/556220620.db2.gz HLWNFZUSCCQXTE-SIKLNZKXSA-N 0 2 480.178 7.248 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025559498 556220877 /nfs/dbraw/zinc/22/08/77/556220877.db2.gz ASRBWMHHDHHJKG-UGKGYDQZSA-N 0 2 490.184 6.704 50 10 JKCALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCc1cccs1 ZINC000017193947 556237674 /nfs/dbraw/zinc/23/76/74/556237674.db2.gz DENDOQQAYRXEOG-ODLFYWEKSA-N 0 2 488.487 5.206 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)c1 ZINC000027520654 556283658 /nfs/dbraw/zinc/28/36/58/556283658.db2.gz KJNBJKBSGQAEOZ-UNOMPAQXSA-N 0 2 465.303 5.833 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)cc4Br)o3)C2=O)cc1 ZINC000027520671 556283677 /nfs/dbraw/zinc/28/36/77/556283677.db2.gz HBLYZXUTGWWKTD-PDGQHHTCSA-N 0 2 465.303 5.833 50 10 JKCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc54)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019791783 556370998 /nfs/dbraw/zinc/37/09/98/556370998.db2.gz HESWFMURDPMTQJ-HZPDHXFCSA-N 0 2 483.486 5.947 50 10 biogenic JKCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019791826 556371149 /nfs/dbraw/zinc/37/11/49/556371149.db2.gz AENRHFJPARHXSA-STQMWFEESA-N 0 2 467.871 5.447 50 10 JKCALN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019792876 556371438 /nfs/dbraw/zinc/37/14/38/556371438.db2.gz FTKKAVDPPJWTOT-GJZGRUSLSA-N 0 2 463.452 5.227 50 10 JKCALN CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000019792861 556371554 /nfs/dbraw/zinc/37/15/54/556371554.db2.gz JEEJNSSKDTWJGZ-HOTGVXAUSA-N 0 2 491.506 6.042 50 10 JKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793137 556372730 /nfs/dbraw/zinc/37/27/30/556372730.db2.gz QJQOKDBJTNSVOB-UHFFFAOYSA-N 0 2 483.870 5.412 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4ccccc4Cl)cc3)C2=O)cc1 ZINC000032670989 556467938 /nfs/dbraw/zinc/46/79/38/556467938.db2.gz YEHIXMVOBNULPA-QNGOZBTKSA-N 0 2 474.900 5.628 50 10 JKCALN Cc1ccc(OCCCOc2c(Cl)cc(Cl)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000035190567 569677957 /nfs/dbraw/zinc/67/79/57/569677957.db2.gz MCMATWGGZDDQPB-JCMHNJIXSA-N 0 2 497.378 5.611 50 10 JKCALN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1coc2ccc(Cl)cc2c1=O ZINC000085877625 569716087 /nfs/dbraw/zinc/71/60/87/569716087.db2.gz QVYHOFOSZABJST-UHFFFAOYSA-N 0 2 477.860 5.043 50 10 biogenic JKCALN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc(O)c(Cl)c3)c12 ZINC000095472334 569723750 /nfs/dbraw/zinc/72/37/50/569723750.db2.gz SDPPTJBGONNDCS-UHFFFAOYSA-N 0 2 465.893 5.979 50 10 JKCALN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc(O)c(Cl)c3)c12 ZINC000095474224 569724068 /nfs/dbraw/zinc/72/40/68/569724068.db2.gz RBYARSDXELZDTA-UHFFFAOYSA-N 0 2 493.947 6.759 50 10 JKCALN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc([N+](=O)[O-])s3)c12 ZINC000095474879 569724221 /nfs/dbraw/zinc/72/42/21/569724221.db2.gz JZFJCUPORMKLKY-UHFFFAOYSA-N 0 2 466.475 5.177 50 10 JKCALN COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC(C)C ZINC000096114779 569733913 /nfs/dbraw/zinc/73/39/13/569733913.db2.gz FTGKRIGUKLIEHI-QGZVFWFLSA-N 0 2 488.492 5.108 50 10 biogenic JKCALN CCC(Nc1ccc(Br)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100157848 569754183 /nfs/dbraw/zinc/75/41/83/569754183.db2.gz SXPZWLHGSRLJBP-DTQAZKPQSA-N 0 2 495.324 6.100 50 10 JKCALN O=C1C(=CNc2cc(Cl)cc(Cl)c2)C(C(F)(F)F)=NN1c1ccc(OC(F)(F)F)cc1 ZINC000100409010 569759374 /nfs/dbraw/zinc/75/93/74/569759374.db2.gz KXVCHYNYUGUXJP-RIYZIHGNSA-N 0 2 484.183 6.153 50 10 JKCALN O=C1/C(=C\c2ccc(-c3ccc(O)c([N+](=O)[O-])c3)o2)SC(=S)N1c1ccc(Cl)c(Cl)c1 ZINC000037214357 569781769 /nfs/dbraw/zinc/78/17/69/569781769.db2.gz SQTGZUJJHODBGT-GIJQJNRQSA-N 0 2 493.349 6.273 50 10 JKCALN COc1ccc(-c2nnc(N=Cc3c(C)[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c3=O)s2)cc1 ZINC000101113894 569783321 /nfs/dbraw/zinc/78/33/21/569783321.db2.gz BPSOBEVGTSCXID-NTEUORMPSA-N 0 2 494.791 5.892 50 10 JKCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1c(Br)cc(Cl)cc1Br ZINC000103877853 569838752 /nfs/dbraw/zinc/83/87/52/569838752.db2.gz QDUCXBKVUGVUNR-UKTHLTGXSA-N 0 2 469.564 5.584 50 10 JKCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000105684109 569853290 /nfs/dbraw/zinc/85/32/90/569853290.db2.gz RAPCSHOPEAUNAS-HAHDFKILSA-N 0 2 480.977 5.168 50 10 JKCALN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000239433397 570052244 /nfs/dbraw/zinc/05/22/44/570052244.db2.gz XPYHNJCMMCIDAV-OFNKIYASSA-N 0 2 475.759 6.603 50 10 JKCALN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000239433398 570052260 /nfs/dbraw/zinc/05/22/60/570052260.db2.gz XPYHNJCMMCIDAV-REWPJTCUSA-N 0 2 475.759 6.603 50 10 JKCALN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000248125574 570074866 /nfs/dbraw/zinc/07/48/66/570074866.db2.gz FRURLUHNWYGLDT-CYFREDJKSA-N 0 2 471.340 5.959 50 10 JKCALN CCOc1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000252460143 570081188 /nfs/dbraw/zinc/08/11/88/570081188.db2.gz BZZAOKJCSFWLTI-LJQANCHMSA-N 0 2 484.379 5.846 50 10 JKCALN CCOc1ccccc1N=N[C@@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000252460702 570081201 /nfs/dbraw/zinc/08/12/01/570081201.db2.gz HNMNNQWBCIPMFF-IBGZPJMESA-N 0 2 484.379 5.846 50 10 JKCALN COc1ccccc1N=N[C@@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000252461090 570081298 /nfs/dbraw/zinc/08/12/98/570081298.db2.gz KKKBUWYNHKPHSO-SFHVURJKSA-N 0 2 470.352 5.456 50 10 JKCALN CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC ZINC000001129755 194038188 /nfs/dbraw/zinc/03/81/88/194038188.db2.gz MXGJBQOFUTVPEZ-YRNVUSSQSA-N 0 2 469.708 5.561 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000001131517 194039639 /nfs/dbraw/zinc/03/96/39/194039639.db2.gz PGDUVCCFUSYIGX-KGENOOAVSA-N 0 2 464.930 5.166 50 10 JKCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000001134883 194041220 /nfs/dbraw/zinc/04/12/20/194041220.db2.gz ZXIFJBNKTARBHR-QGOAFFKASA-N 0 2 452.894 5.297 50 10 JKCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000002970607 194188400 /nfs/dbraw/zinc/18/84/00/194188400.db2.gz KNOFLZTWECXKSI-HYARGMPZSA-N 0 2 471.469 5.297 50 10 JKCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000004091846 194376913 /nfs/dbraw/zinc/37/69/13/194376913.db2.gz WALRFKXSRHEOTG-WSDLNYQXSA-N 0 2 473.891 5.149 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000004209055 194384601 /nfs/dbraw/zinc/38/46/01/194384601.db2.gz QZFXZDOUSFQWKC-LPYMAVHISA-N 0 2 474.488 5.537 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1 ZINC000009076579 194522239 /nfs/dbraw/zinc/52/22/39/194522239.db2.gz ILDFCQUMNLWXOY-VEILYXNESA-N 0 2 499.570 6.072 50 10 JKCALN CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000016739972 518601573 /nfs/dbraw/zinc/60/15/73/518601573.db2.gz SKGCTQFMGWHXIQ-ZROIWOOFSA-N 0 2 478.184 5.750 50 10 JKCALN CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000033417270 520591021 /nfs/dbraw/zinc/59/10/21/520591021.db2.gz PAXALVRUZAXYST-WQLSENKSSA-N 0 2 479.714 5.017 50 10 JKCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000016293238 520894395 /nfs/dbraw/zinc/89/43/95/520894395.db2.gz NGDCVBRKDCVFFH-HAHDFKILSA-N 0 2 480.977 5.168 50 10 JKCALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000033384757 521459434 /nfs/dbraw/zinc/45/94/34/521459434.db2.gz FXQGWDGVUFWCBW-CPNJWEJPSA-N 0 2 464.861 5.283 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)ccc1O ZINC000001149366 521945542 /nfs/dbraw/zinc/94/55/42/521945542.db2.gz MACJKKBRUHHLDU-UDWIEESQSA-N 0 2 478.888 5.140 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 ZINC000001160580 521947148 /nfs/dbraw/zinc/94/71/48/521947148.db2.gz AUJVGAKMDJTVQG-RGVLZGJSSA-N 0 2 494.906 5.882 50 10 JKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000012465010 521963652 /nfs/dbraw/zinc/96/36/52/521963652.db2.gz KRQQZXJBGQVLFJ-PCLIKHOPSA-N 0 2 492.531 5.402 50 10 JKCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccccc3Cl)C2=O)cc1 ZINC000001177577 522078542 /nfs/dbraw/zinc/07/85/42/522078542.db2.gz RJZFOQOKOFYSKG-XSFVSMFZSA-N 0 2 490.899 5.212 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCc1ccccc1 ZINC000001153774 523408371 /nfs/dbraw/zinc/40/83/71/523408371.db2.gz CJTFONHZBRZOHO-HYARGMPZSA-N 0 2 456.498 5.398 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)c(OC)c1 ZINC000033417665 523416582 /nfs/dbraw/zinc/41/65/82/523416582.db2.gz ANKDJNMVANAZIG-BKUYFWCQSA-N 0 2 492.915 5.443 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC ZINC000033316145 523417546 /nfs/dbraw/zinc/41/75/46/523417546.db2.gz VNBJYCGVTWDEEF-HMAPJEAMSA-N 0 2 472.497 5.098 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3C(C)C)C2=O)cc1 ZINC000002438383 523962248 /nfs/dbraw/zinc/96/22/48/523962248.db2.gz RSMNMIXWGXUVOX-HKOYGPOVSA-N 0 2 471.557 5.124 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000002259973 523962282 /nfs/dbraw/zinc/96/22/82/523962282.db2.gz PIICNPPYXWPRMP-CPNJWEJPSA-N 0 2 468.340 5.276 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)C2=O)cc1 ZINC000001161713 523963318 /nfs/dbraw/zinc/96/33/18/523963318.db2.gz FVFURKJOHOFILN-FYJGNVAPSA-N 0 2 488.500 5.080 50 10 JKCALN Cc1cccc(C)c1OCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009299690 524316740 /nfs/dbraw/zinc/31/67/40/524316740.db2.gz VWUQXEIOCUXGFG-XQNSMLJCSA-N 0 2 490.943 5.081 50 10 JKCALN Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000033350871 524492390 /nfs/dbraw/zinc/49/23/90/524492390.db2.gz XMPKANNDDJYGIC-OEAKJJBVSA-N 0 2 453.473 5.644 50 10 JKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)c1 ZINC000001199463 524533109 /nfs/dbraw/zinc/53/31/09/524533109.db2.gz KNWJRGTUTVAADY-GZTJUZNOSA-N 0 2 451.822 5.323 50 10 JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1[N+](=O)[O-] ZINC000001185778 525743012 /nfs/dbraw/zinc/74/30/12/525743012.db2.gz BOIYXTRLTYIFEF-GZTJUZNOSA-N 0 2 496.273 5.432 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccccn1 ZINC000016267085 526087314 /nfs/dbraw/zinc/08/73/14/526087314.db2.gz FCHLKQPJFIPFPQ-RVDMUPIBSA-N 0 2 455.301 5.303 50 10 JKCALN O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)c-2cc1O ZINC000016225919 527483846 /nfs/dbraw/zinc/48/38/46/527483846.db2.gz VEZAXGNYFRFACI-UHFFFAOYSA-N 0 2 471.421 5.169 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000000853303 553799168 /nfs/dbraw/zinc/79/91/68/553799168.db2.gz GXVMPUJIBZIQDX-IWIPYMOSSA-N 0 2 453.473 5.053 50 10 JKCALN CCc1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1C ZINC000001150270 553916716 /nfs/dbraw/zinc/91/67/16/553916716.db2.gz WDFUAMNGUJSUBL-XDHOZWIPSA-N 0 2 482.367 5.630 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1cc(Cl)ccc1OCc1cccc(F)c1 ZINC000001178931 553928044 /nfs/dbraw/zinc/92/80/44/553928044.db2.gz KAHHZCFDFHUWPD-UDWIEESQSA-N 0 2 466.852 5.270 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000002224428 554102464 /nfs/dbraw/zinc/10/24/64/554102464.db2.gz YAAIXBUPQCMUCI-BKUYFWCQSA-N 0 2 473.891 5.149 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000002235323 554107196 /nfs/dbraw/zinc/10/71/96/554107196.db2.gz WGHSYYILDCYTAB-LPYMAVHISA-N 0 2 473.891 5.989 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000002252084 554116052 /nfs/dbraw/zinc/11/60/52/554116052.db2.gz ITQIAKZNBUMMCO-LICLKQGHSA-N 0 2 461.688 5.573 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1Cc1ccc(Cl)c(Cl)c1 ZINC000002259151 554120754 /nfs/dbraw/zinc/12/07/54/554120754.db2.gz VSWGDWWOHWAIEW-GZTJUZNOSA-N 0 2 458.276 5.489 50 10 JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)o2)c(Br)c1 ZINC000002308588 554142831 /nfs/dbraw/zinc/14/28/31/554142831.db2.gz WWNAYVQTJRPARH-XDHOZWIPSA-N 0 2 479.330 5.301 50 10 JKCALN Cc1cccc(Cn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000002332645 554152043 /nfs/dbraw/zinc/15/20/43/554152043.db2.gz PKNAFMZYSLUGPX-UCQKPKSFSA-N 0 2 469.928 5.318 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000002361216 554165928 /nfs/dbraw/zinc/16/59/28/554165928.db2.gz QGNZSVZJCSFFAQ-LICLKQGHSA-N 0 2 488.758 5.676 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000002369278 554169352 /nfs/dbraw/zinc/16/93/52/554169352.db2.gz AUSRIVMYUWEDRQ-KGENOOAVSA-N 0 2 475.907 5.549 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000002403412 554187214 /nfs/dbraw/zinc/18/72/14/554187214.db2.gz NYCYSEKHWVVVRS-MTJSOVHGSA-N 0 2 461.949 5.544 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4Cl)cc3)C2=O)c(C)c1 ZINC000002443468 554211080 /nfs/dbraw/zinc/21/10/80/554211080.db2.gz PGMRVCOOQREEPV-KGENOOAVSA-N 0 2 460.917 6.043 50 10 JKCALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)c1 ZINC000002685407 554282674 /nfs/dbraw/zinc/28/26/74/554282674.db2.gz XRWVMQMLFIRWMU-UHFFFAOYSA-N 0 2 467.568 5.515 50 10 JKCALN CCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000002827832 554367069 /nfs/dbraw/zinc/36/70/69/554367069.db2.gz NVXDSRYRJPNFMB-XNTDXEJSSA-N 0 2 486.311 5.018 50 10 JKCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1=O ZINC000002982498 554418058 /nfs/dbraw/zinc/41/80/58/554418058.db2.gz HIQRZYUCPXINKI-XSFVSMFZSA-N 0 2 462.889 5.434 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4cccc(F)c4)c3)C2=O)cc1Cl ZINC000006859709 554558989 /nfs/dbraw/zinc/55/89/89/554558989.db2.gz VEGMFMZYDSSACL-MTJSOVHGSA-N 0 2 464.880 5.033 50 10 JKCALN N=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN21 ZINC000008411388 554577492 /nfs/dbraw/zinc/57/74/92/554577492.db2.gz QRYKOORWKZWDHY-AYMKESMHSA-N 0 2 475.401 5.535 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=O)cc1Cl ZINC000008738154 554639814 /nfs/dbraw/zinc/63/98/14/554639814.db2.gz ILRNIMWSJPPBCF-UCQKPKSFSA-N 0 2 499.954 6.416 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000008739097 554640917 /nfs/dbraw/zinc/64/09/17/554640917.db2.gz MRQYBNCCGNADLD-WOJGMQOQSA-N 0 2 470.312 5.359 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)c1 ZINC000008743634 554646656 /nfs/dbraw/zinc/64/66/56/554646656.db2.gz RDRYAZNCNPMMPG-ZVHZXABRSA-N 0 2 467.500 5.952 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1Cl ZINC000008743593 554646665 /nfs/dbraw/zinc/64/66/65/554646665.db2.gz NIAAKOGAXDWTPT-WJDWOHSUSA-N 0 2 467.821 5.024 50 10 JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c(Br)c1 ZINC000008766815 554667355 /nfs/dbraw/zinc/66/73/55/554667355.db2.gz QBILDHIFTHDTGC-GZTJUZNOSA-N 0 2 485.721 6.178 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000008914345 554807328 /nfs/dbraw/zinc/80/73/28/554807328.db2.gz ZZEYIWWPYLNNJD-IWIPYMOSSA-N 0 2 465.509 5.513 50 10 JKCALN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000008984729 554848683 /nfs/dbraw/zinc/84/86/83/554848683.db2.gz DMROIIMGDMCNPV-GGMSWHNTSA-N 0 2 498.579 5.633 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4C)c3C)C2=O)cc1 ZINC000009076557 554887874 /nfs/dbraw/zinc/88/78/74/554887874.db2.gz SRCZHGKNTYNZNA-SVTVQYSDSA-N 0 2 455.558 5.582 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1 ZINC000009076611 554888168 /nfs/dbraw/zinc/88/81/68/554888168.db2.gz BREAUOGVGZBHEZ-WZGIJCTISA-N 0 2 469.585 5.891 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 ZINC000009136238 554932655 /nfs/dbraw/zinc/93/26/55/554932655.db2.gz GKQPHMURFYLFAS-JTMDUIFQSA-N 0 2 493.357 6.729 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000009170597 554953456 /nfs/dbraw/zinc/95/34/56/554953456.db2.gz AODAHHZPIIFZNT-ZFMLPXDISA-N 0 2 496.394 6.863 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009424855 555189628 /nfs/dbraw/zinc/18/96/28/555189628.db2.gz MHRYRUSQFGKDPJ-JAIQZWGSSA-N 0 2 468.340 5.376 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000009427769 555193034 /nfs/dbraw/zinc/19/30/34/555193034.db2.gz ZZWMBDDHFVCXGS-XWCAUFEOSA-N 0 2 459.458 5.035 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 ZINC000009428618 555194516 /nfs/dbraw/zinc/19/45/16/555194516.db2.gz GKQPHMURFYLFAS-XWCAUFEOSA-N 0 2 493.357 5.889 50 10 JKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000009434972 555205957 /nfs/dbraw/zinc/20/59/57/555205957.db2.gz NYTKPASAJDWKCA-WPGBELRESA-N 0 2 490.943 5.545 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=O)cc1 ZINC000009477318 555258208 /nfs/dbraw/zinc/25/82/08/555258208.db2.gz UOKRPVDFBNPKHR-ONUIUJJFSA-N 0 2 463.537 5.476 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(OC)cc4)c3C)C2=O)cc1 ZINC000009477472 555258419 /nfs/dbraw/zinc/25/84/19/555258419.db2.gz MFZIPPVXDOBBAI-GGMUZDTOSA-N 0 2 471.557 5.283 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(OC)cc4)c3C)C2=O)cc1 ZINC000009477474 555258440 /nfs/dbraw/zinc/25/84/40/555258440.db2.gz MFZIPPVXDOBBAI-WZGIJCTISA-N 0 2 471.557 5.283 50 10 JKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000013549148 555490813 /nfs/dbraw/zinc/49/08/13/555490813.db2.gz QQEIQJQVZRSCJE-DEDYPNTBSA-N 0 2 470.367 5.039 50 10 JKCALN Cc1c(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc2n1Cc1cccc(C)c1 ZINC000009836739 555542019 /nfs/dbraw/zinc/54/20/19/555542019.db2.gz KEQABEYPQONWTG-XYGWBWBKSA-N 0 2 463.537 5.281 50 10 JKCALN Cc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013686449 555579956 /nfs/dbraw/zinc/57/99/56/555579956.db2.gz GJVDOVXLMWBWDY-KQWNVCNZSA-N 0 2 483.499 5.675 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)OC)cc4)o3)C2=O)cc1 ZINC000013686660 555580296 /nfs/dbraw/zinc/58/02/96/555580296.db2.gz JYWHQWHNQHFLOC-GRVPHDJPSA-N 0 2 472.497 5.753 50 10 JKCALN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc([C@@H](C)CC)cc4)C3=O)o2)cc1 ZINC000013687847 555581183 /nfs/dbraw/zinc/58/11/83/555581183.db2.gz UYAYEWVCXVVTNE-HEQHKCQXSA-N 0 2 486.524 5.303 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc4ccccc43)C2=O)cc1Cl ZINC000013688546 555581966 /nfs/dbraw/zinc/58/19/66/555581966.db2.gz XFGFRZCWEVXMNT-HMAPJEAMSA-N 0 2 485.927 5.018 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1Cl ZINC000013688843 555582303 /nfs/dbraw/zinc/58/23/03/555582303.db2.gz HCTWRARSXGPDLD-WJDWOHSUSA-N 0 2 489.336 5.413 50 10 JKCALN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(OC)c(Cl)c4)C3=O)c2C)cc1 ZINC000013689410 555582807 /nfs/dbraw/zinc/58/28/07/555582807.db2.gz OKUFTHXQPWKROZ-BKUYFWCQSA-N 0 2 477.948 5.825 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)c1 ZINC000013809989 555624758 /nfs/dbraw/zinc/62/47/58/555624758.db2.gz MITWCYFIHNSDAD-BOPFTXTBSA-N 0 2 455.297 6.377 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000013810584 555625876 /nfs/dbraw/zinc/62/58/76/555625876.db2.gz GXVMPUJIBZIQDX-BUVRLJJBSA-N 0 2 453.473 5.893 50 10 JKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000020073521 555628227 /nfs/dbraw/zinc/62/82/27/555628227.db2.gz YFRKKKZKGIGVDN-PXLXIMEGSA-N 0 2 480.977 5.168 50 10 JKCALN Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2)cc1 ZINC000013940019 555649896 /nfs/dbraw/zinc/64/98/96/555649896.db2.gz KMTDKSSOPNJUCO-JJIBRWJFSA-N 0 2 456.498 5.268 50 10 JKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)c1ccccc1 ZINC000013943954 555655319 /nfs/dbraw/zinc/65/53/19/555655319.db2.gz NYTKPASAJDWKCA-JVDNRXPZSA-N 0 2 490.943 5.545 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1Cl ZINC000020210193 555702777 /nfs/dbraw/zinc/70/27/77/555702777.db2.gz HSHZYQGRSBSHLV-YBEGLDIGSA-N 0 2 471.256 5.199 50 10 JKCALN CCOc1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000020210211 555702837 /nfs/dbraw/zinc/70/28/37/555702837.db2.gz VWUQYLZUHHAATF-ZHZULCJRSA-N 0 2 480.318 5.145 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4cccc5ccccc54)o3)C2=O)cc1 ZINC000020238547 555732269 /nfs/dbraw/zinc/73/22/69/555732269.db2.gz NPFDOYLVVZOOMW-JWGURIENSA-N 0 2 468.534 6.653 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1Cl ZINC000020238580 555732494 /nfs/dbraw/zinc/73/24/94/555732494.db2.gz HFLOJLGOZDKVAV-WQRHYEAKSA-N 0 2 465.849 5.632 50 10 JKCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1cccc(OCc2ccccc2Cl)c1 ZINC000022288826 555917916 /nfs/dbraw/zinc/91/79/16/555917916.db2.gz IGVBZUVSYDXTSI-AQTBWJFISA-N 0 2 467.308 5.239 50 10 JKCALN CCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC ZINC000015768630 555987037 /nfs/dbraw/zinc/98/70/37/555987037.db2.gz CTSDWYUWGCNPSK-MDWZMJQESA-N 0 2 468.815 5.273 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1O ZINC000015837649 556021362 /nfs/dbraw/zinc/02/13/62/556021362.db2.gz YWRRKPARIFOTMB-UDWIEESQSA-N 0 2 492.915 5.530 50 10 JKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000015932694 556071480 /nfs/dbraw/zinc/07/14/80/556071480.db2.gz VEPDIDYFRAJPLN-VCHYOVAHSA-N 0 2 472.303 5.206 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000017057060 556214448 /nfs/dbraw/zinc/21/44/48/556214448.db2.gz ORHKKGCWIBBNSZ-RZKQZQCBSA-N 0 2 496.394 6.228 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1 ZINC000017113115 556217968 /nfs/dbraw/zinc/21/79/68/556217968.db2.gz MAKIVDPWOJGXTG-HINJULBWSA-N 0 2 461.949 6.210 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025559510 556220850 /nfs/dbraw/zinc/22/08/50/556220850.db2.gz ASRBWMHHDHHJKG-DENIHFKCSA-N 0 2 490.184 6.704 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000025559518 556220951 /nfs/dbraw/zinc/22/09/51/556220951.db2.gz OZLCZIAAFKXVTM-OXJNMPFZSA-N 0 2 451.762 6.656 50 10 JKCALN CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(CN3CC[NH+](C)CC3)c2oc1C(F)(F)F ZINC000019691349 556360207 /nfs/dbraw/zinc/36/02/07/556360207.db2.gz QZDLONAMQBKGMT-UHFFFAOYSA-N 0 2 476.495 5.181 50 10 JKCALN CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3CCN(C)CC3)c2oc1C(F)(F)F ZINC000019691349 556360209 /nfs/dbraw/zinc/36/02/09/556360209.db2.gz QZDLONAMQBKGMT-UHFFFAOYSA-N 0 2 476.495 5.181 50 10 JKCALN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019791549 556370692 /nfs/dbraw/zinc/37/06/92/556370692.db2.gz XZUWPKSJPCCULQ-HUUCEWRRSA-N 0 2 463.452 5.227 50 10 biogenic JKCALN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000019793162 556372561 /nfs/dbraw/zinc/37/25/61/556372561.db2.gz QSIZQPJHUOIPMR-GJZGRUSLSA-N 0 2 493.478 5.318 50 10 JKCALN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793131 556372683 /nfs/dbraw/zinc/37/26/83/556372683.db2.gz NPFRDHZCEKVJIL-HZPDHXFCSA-N 0 2 477.479 5.536 50 10 JKCALN O=C1/C(=C\c2cc(Br)cc([N+](=O)[O-])c2O)SC(=S)N1c1cccc(Cl)c1 ZINC000059514495 569606525 /nfs/dbraw/zinc/60/65/25/569606525.db2.gz KCDDEXRGQZENQZ-WLRTZDKTSA-N 0 2 471.741 5.122 50 10 JKCALN CC(Nc1ccc(Cl)c(Cl)c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100094527 569752890 /nfs/dbraw/zinc/75/28/90/569752890.db2.gz GVCNBAPJHYSHPU-DHDCSXOGSA-N 0 2 471.291 6.254 50 10 JKCALN CC1=NN(c2ccc3ccccc3c2)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000100147852 569753907 /nfs/dbraw/zinc/75/39/07/569753907.db2.gz NPGQOFQGSKDQLW-CAOOACKPSA-N 0 2 486.163 5.877 50 10 JKCALN CCOC(=O)c1c(-c2cccs2)csc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000100209372 569755480 /nfs/dbraw/zinc/75/54/80/569755480.db2.gz RHXHYKYYMFFEBG-SFQUDFHCSA-N 0 2 451.573 5.680 50 10 JKCALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1nnc(-c2ccccc2)s1 ZINC000101346687 569794022 /nfs/dbraw/zinc/79/40/22/569794022.db2.gz QLPHOYMCGOSGTR-LCYFTJDESA-N 0 2 464.765 5.884 50 10 JKCALN COC(=O)c1c(N=CC2C(=O)N(c3ccccc3)N=C2C)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000102580621 569814432 /nfs/dbraw/zinc/81/44/32/569814432.db2.gz ZCVFGLZSGPVFTH-NISQSXRWSA-N 0 2 451.592 5.404 50 10 JKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000001052051 194010366 /nfs/dbraw/zinc/01/03/66/194010366.db2.gz MNBSQJFMUFSHGX-LFVJCYFKSA-N 0 2 474.586 5.131 50 10 JKCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)ccc1Br ZINC000001211221 194071520 /nfs/dbraw/zinc/07/15/20/194071520.db2.gz QPPAJVAQIURVFX-VZUCSPMQSA-N 0 2 470.106 5.277 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000001214646 194072434 /nfs/dbraw/zinc/07/24/34/194072434.db2.gz CTSOQBTTXREELK-MHWRWJLKSA-N 0 2 472.240 5.668 50 10 JKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 ZINC000001421589 194117985 /nfs/dbraw/zinc/11/79/85/194117985.db2.gz GSZMFZRNWVIFNH-HZHRSRAPSA-N 0 2 480.977 5.168 50 10 JKCALN O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1cccs1 ZINC000003259390 194254600 /nfs/dbraw/zinc/25/46/00/194254600.db2.gz NQECJTBMNZSCAY-UHFFFAOYSA-N 0 2 470.622 6.169 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000008683368 194476321 /nfs/dbraw/zinc/47/63/21/194476321.db2.gz FRSALIPXDMWDSD-PTNGSMBKSA-N 0 2 464.890 5.467 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4OC)c3C)C2=O)cc1 ZINC000009076599 194522135 /nfs/dbraw/zinc/52/21/35/194522135.db2.gz IJMKHQVXOQGPBH-HEQHKCQXSA-N 0 2 471.557 5.283 50 10 JKCALN CCCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1Cl ZINC000016226118 520293229 /nfs/dbraw/zinc/29/32/29/520293229.db2.gz IPIJIOUGTHJENM-MDWZMJQESA-N 0 2 467.736 5.410 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000033423924 520628913 /nfs/dbraw/zinc/62/89/13/520628913.db2.gz KHFSAHADHMBTTO-MOSHPQCFSA-N 0 2 492.915 5.530 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1F ZINC000033423824 520628920 /nfs/dbraw/zinc/62/89/20/520628920.db2.gz DCTIJHJFIGBAQT-MOSHPQCFSA-N 0 2 476.460 5.016 50 10 JKCALN CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC ZINC000033336467 520849376 /nfs/dbraw/zinc/84/93/76/520849376.db2.gz ZBOMSEGKSKWIQP-WJDWOHSUSA-N 0 2 473.323 5.062 50 10 JKCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4C(F)(F)F)c3C)C2=O)c1 ZINC000001154277 521382110 /nfs/dbraw/zinc/38/21/10/521382110.db2.gz UCNGAPYRLRZCCL-DEDYPNTBSA-N 0 2 497.473 6.018 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1O ZINC000015836809 521946536 /nfs/dbraw/zinc/94/65/36/521946536.db2.gz TUAIHLIIKYDFBE-YBFXNURJSA-N 0 2 478.888 5.140 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1F ZINC000033424061 521959341 /nfs/dbraw/zinc/95/93/41/521959341.db2.gz WNZDTFQELGGFMY-ATVHPVEESA-N 0 2 480.879 5.573 50 10 JKCALN COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)c1 ZINC000001160996 522188036 /nfs/dbraw/zinc/18/80/36/522188036.db2.gz DUMAQZFFYMDAIC-CIAFOILYSA-N 0 2 491.931 5.349 50 10 JKCALN COc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001157236 523315455 /nfs/dbraw/zinc/31/54/55/523315455.db2.gz UJGLNBBGJSGQTJ-UDWIEESQSA-N 0 2 488.500 5.134 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 ZINC000033398421 523415494 /nfs/dbraw/zinc/41/54/94/523415494.db2.gz ZWTYNKPGVYDPOQ-STZFKDTASA-N 0 2 462.889 5.434 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000033398446 523415706 /nfs/dbraw/zinc/41/57/06/523415706.db2.gz PTCXBOYCAOYOSI-HMAPJEAMSA-N 0 2 462.889 5.434 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1 ZINC000016212450 523963239 /nfs/dbraw/zinc/96/32/39/523963239.db2.gz AHIQYZFVPNKTRO-HAHDFKILSA-N 0 2 471.469 5.243 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009271748 523963263 /nfs/dbraw/zinc/96/32/63/523963263.db2.gz QSUIEGZNQZVEQS-HAHDFKILSA-N 0 2 483.955 6.412 50 10 JKCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1=O ZINC000033398452 524321904 /nfs/dbraw/zinc/32/19/04/524321904.db2.gz HIQRZYUCPXINKI-ZHZULCJRSA-N 0 2 462.889 5.434 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4C(F)(F)F)c3C)C2=O)cc1 ZINC000001152972 524393222 /nfs/dbraw/zinc/39/32/22/524393222.db2.gz GLOAUWQWFDMUQZ-CPNJWEJPSA-N 0 2 483.446 5.628 50 10 JKCALN Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2)c1 ZINC000033306875 524599661 /nfs/dbraw/zinc/59/96/61/524599661.db2.gz PKVPMKHMXYTUDA-IWIPYMOSSA-N 0 2 483.524 5.136 50 10 JKCALN Cc1ccc(Cn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000033350461 524773178 /nfs/dbraw/zinc/77/31/78/524773178.db2.gz PXCKFBQGTDIERX-OEAKJJBVSA-N 0 2 453.473 5.644 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000001153321 526085688 /nfs/dbraw/zinc/08/56/88/526085688.db2.gz WYZZNFAGOAJBPK-CPNJWEJPSA-N 0 2 467.447 5.928 50 10 JKCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000013748631 527045680 /nfs/dbraw/zinc/04/56/80/527045680.db2.gz LZAAEPPYAWZCHI-XMHGGMMESA-N 0 2 492.362 5.427 50 10 JKCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cc(Cl)ccc1OCc1ccccc1 ZINC000016156331 527045813 /nfs/dbraw/zinc/04/58/13/527045813.db2.gz WYQKHIZSINUKDD-DEDYPNTBSA-N 0 2 477.860 5.334 50 10 JKCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000016156361 527046085 /nfs/dbraw/zinc/04/60/85/527046085.db2.gz WTBFXOLFLDZKSU-YBFXNURJSA-N 0 2 495.850 5.473 50 10 JKCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCc1ccccc1Cl ZINC000016156625 527046975 /nfs/dbraw/zinc/04/69/75/527046975.db2.gz FLTAZGCAMHPKIG-CPNJWEJPSA-N 0 2 477.860 5.334 50 10 JKCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cc2ccccc2n1Cc1ccccc1F ZINC000016156430 527047179 /nfs/dbraw/zinc/04/71/79/527047179.db2.gz QXOPPUYXYBZZEQ-KGENOOAVSA-N 0 2 484.443 5.244 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000000843229 553793916 /nfs/dbraw/zinc/79/39/16/553793916.db2.gz CTMLYSGMTYVYFH-ZDLGFXPLSA-N 0 2 488.758 5.721 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000000853253 553799095 /nfs/dbraw/zinc/79/90/95/553799095.db2.gz VEPDIDYFRAJPLN-ZDLGFXPLSA-N 0 2 472.303 5.206 50 10 JKCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4CC)c3C)C2=O)c1 ZINC000000977437 553889657 /nfs/dbraw/zinc/88/96/57/553889657.db2.gz RJTNPYRCVFOENS-HZHRSRAPSA-N 0 2 457.530 5.562 50 10 JKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc(F)c4)cc3)C2=O)cc1 ZINC000001175049 553925545 /nfs/dbraw/zinc/92/55/45/553925545.db2.gz CHCJPXLEUCLFJX-HZHRSRAPSA-N 0 2 460.461 5.310 50 10 JKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccccc3F)C2=O)cc1 ZINC000001178838 553927783 /nfs/dbraw/zinc/92/77/83/553927783.db2.gz SSWRVQAPEZVCPP-RCCKNPSSSA-N 0 2 460.461 5.310 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000001275140 553939516 /nfs/dbraw/zinc/93/95/16/553939516.db2.gz RKKXHKPFCRGFTH-LPYMAVHISA-N 0 2 469.928 5.522 50 10 JKCALN Cc1ccc(OCCCOc2c(Cl)cc(Cl)cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000002180285 554079423 /nfs/dbraw/zinc/07/94/23/554079423.db2.gz MCMATWGGZDDQPB-PXLXIMEGSA-N 0 2 497.378 5.611 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000002214176 554096929 /nfs/dbraw/zinc/09/69/29/554096929.db2.gz BJQOGJDHFSZNRS-HYARGMPZSA-N 0 2 453.473 5.644 50 10 JKCALN Cc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002233255 554106490 /nfs/dbraw/zinc/10/64/90/554106490.db2.gz SCYNBPGKZVCOMX-UQQQWYQISA-N 0 2 497.526 5.224 50 10 JKCALN Cc1cccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)c3ccccc32)c1 ZINC000002309288 554143140 /nfs/dbraw/zinc/14/31/40/554143140.db2.gz PVAWLDRXZPCZCP-MFKUBSTISA-N 0 2 463.537 5.281 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000002383570 554176522 /nfs/dbraw/zinc/17/65/22/554176522.db2.gz OALNERJZRVIUSG-HMMYKYKNSA-N 0 2 498.366 5.943 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000002403561 554187132 /nfs/dbraw/zinc/18/71/32/554187132.db2.gz SXZJRESACZVVRJ-VCHYOVAHSA-N 0 2 488.758 5.676 50 10 JKCALN O=S(=O)(Nc1cc(Sc2cccc3cccnc32)c(O)c2ccccc12)c1cccs1 ZINC000002685421 554282667 /nfs/dbraw/zinc/28/26/67/554282667.db2.gz RIOZDJKKJVLSOC-UHFFFAOYSA-N 0 2 464.593 6.107 50 10 JKCALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000006065438 554501388 /nfs/dbraw/zinc/50/13/88/554501388.db2.gz UTNYLHGGMUGRQB-XQNSMLJCSA-N 0 2 474.586 5.131 50 10 JKCALN O=C1/C(=C\c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1ccccc1 ZINC000008435278 554587420 /nfs/dbraw/zinc/58/74/20/554587420.db2.gz MGZAMBUJXPPMNK-MDWZMJQESA-N 0 2 471.195 5.323 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000008738327 554639812 /nfs/dbraw/zinc/63/98/12/554639812.db2.gz ORHKKGCWIBBNSZ-ZGPWBKFBSA-N 0 2 496.394 6.228 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000008739492 554641182 /nfs/dbraw/zinc/64/11/82/554641182.db2.gz XLLCCCIABDHLJY-ZDSQJECRSA-N 0 2 491.975 6.241 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1Cl ZINC000008741410 554643709 /nfs/dbraw/zinc/64/37/09/554643709.db2.gz GHUUQHVALIMYIM-NDENLUEZSA-N 0 2 463.921 5.571 50 10 JKCALN Cc1cccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000008742628 554645365 /nfs/dbraw/zinc/64/53/65/554645365.db2.gz PYMNDUIUCOVGTQ-KGENOOAVSA-N 0 2 463.921 5.344 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)c1 ZINC000008743487 554646244 /nfs/dbraw/zinc/64/62/44/554646244.db2.gz DNCXPRRTOUPJFG-WOJGMQOQSA-N 0 2 465.849 5.632 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCOc2ccccc2)c2ccccc12 ZINC000008743583 554646714 /nfs/dbraw/zinc/64/67/14/554646714.db2.gz ZSFUHJPJVFWYCO-KQWNVCNZSA-N 0 2 469.472 5.366 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000008809463 554688249 /nfs/dbraw/zinc/68/82/49/554688249.db2.gz XPBWURPOHQGIJK-ZEQKJWHPSA-N 0 2 495.793 7.748 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)c1 ZINC000008842842 554740261 /nfs/dbraw/zinc/74/02/61/554740261.db2.gz BEKTVDJDVMXKEB-WQRHYEAKSA-N 0 2 455.297 5.537 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000008914409 554807298 /nfs/dbraw/zinc/80/72/98/554807298.db2.gz IYECFIUQNVYWPQ-SITPEIFSSA-N 0 2 496.394 6.863 50 10 JKCALN COc1cccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c1 ZINC000008984321 554848158 /nfs/dbraw/zinc/84/81/58/554848158.db2.gz BBRMDEBOIPCGSA-HZHRSRAPSA-N 0 2 492.915 5.313 50 10 JKCALN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000008984726 554848673 /nfs/dbraw/zinc/84/86/73/554848673.db2.gz DMROIIMGDMCNPV-OSWZSTQVSA-N 0 2 498.579 5.633 50 10 JKCALN CCN(CCO)c1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000008997275 554858600 /nfs/dbraw/zinc/85/86/00/554858600.db2.gz XMXVKPZOLGNJED-ITYLOYPMSA-N 0 2 479.536 5.318 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000008997477 554858920 /nfs/dbraw/zinc/85/89/20/554858920.db2.gz AOMBUGNTVGCVSS-IWIPYMOSSA-N 0 2 483.955 6.412 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000008997614 554859168 /nfs/dbraw/zinc/85/91/68/554859168.db2.gz YAAIXBUPQCMUCI-FYJGNVAPSA-N 0 2 473.891 5.989 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009015994 554866297 /nfs/dbraw/zinc/86/62/97/554866297.db2.gz CVEVCWSKDFKXAJ-XQNSMLJCSA-N 0 2 471.944 5.164 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009043348 554869763 /nfs/dbraw/zinc/86/97/63/554869763.db2.gz JVXSSFXDYHUNHZ-BOPFTXTBSA-N 0 2 482.246 5.124 50 10 JKCALN CC[C@@H](C1=NN2C(=NC(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=N)S1)c1ccccc1 ZINC000009057238 554876469 /nfs/dbraw/zinc/87/64/69/554876469.db2.gz DXSGHFVUZGQKDJ-HSTCNOFJSA-N 0 2 459.358 5.512 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000009075873 554886980 /nfs/dbraw/zinc/88/69/80/554886980.db2.gz IYECFIUQNVYWPQ-LRSOKBAUSA-N 0 2 496.394 6.023 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3Cl)C2=O)cc1 ZINC000009076086 554887348 /nfs/dbraw/zinc/88/73/48/554887348.db2.gz ILWTXUSDLMJJND-LFTLAFEGSA-N 0 2 491.975 5.400 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000009076360 554887842 /nfs/dbraw/zinc/88/78/42/554887842.db2.gz CNCSISOWMRTGHU-HAHDFKILSA-N 0 2 467.500 5.058 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1 ZINC000009166273 554951324 /nfs/dbraw/zinc/95/13/24/554951324.db2.gz JFKWYPGZMMWJGP-VXCWRXKNSA-N 0 2 471.557 5.055 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000009264660 555039888 /nfs/dbraw/zinc/03/98/88/555039888.db2.gz BXTARBPCEPCELX-WQRHYEAKSA-N 0 2 454.313 5.067 50 10 JKCALN COc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)cc1 ZINC000009313195 555089194 /nfs/dbraw/zinc/08/91/94/555089194.db2.gz NRYGQXXEEFEMRM-MTJSOVHGSA-N 0 2 463.921 5.571 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1C ZINC000009424930 555189694 /nfs/dbraw/zinc/18/96/94/555189694.db2.gz CKXKDWFDXPLQDO-HAHDFKILSA-N 0 2 485.971 5.186 50 10 JKCALN Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000009428295 555194000 /nfs/dbraw/zinc/19/40/00/555194000.db2.gz TUXCGCMFMXELQX-QRVIBDJDSA-N 0 2 483.955 5.626 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000009428612 555194455 /nfs/dbraw/zinc/19/44/55/555194455.db2.gz WSKDCWIRMPTCEX-HAHDFKILSA-N 0 2 499.954 5.349 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009463748 555234294 /nfs/dbraw/zinc/23/42/94/555234294.db2.gz XERYXEFSNKEWAF-JAIQZWGSSA-N 0 2 454.313 5.067 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000009477617 555258676 /nfs/dbraw/zinc/25/86/76/555258676.db2.gz NMMYKJRRBCBJGX-BKUYFWCQSA-N 0 2 485.927 5.018 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000009477922 555259386 /nfs/dbraw/zinc/25/93/86/555259386.db2.gz LXEYADJMDUYVLJ-OYKKKHCWSA-N 0 2 483.955 5.876 50 10 JKCALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000009498017 555282242 /nfs/dbraw/zinc/28/22/42/555282242.db2.gz HAHZRTXSZMVINZ-SRMUTFMASA-N 0 2 451.379 5.679 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 ZINC000009553451 555349731 /nfs/dbraw/zinc/34/97/31/555349731.db2.gz BSNNZAOIDSEZIT-SAHIIKMKSA-N 0 2 472.516 5.585 50 10 JKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1C1CCCCC1 ZINC000013381976 555393277 /nfs/dbraw/zinc/39/32/77/555393277.db2.gz NWZWJTPYISTJDH-UDWIEESQSA-N 0 2 470.367 5.039 50 10 JKCALN CCc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2)c1 ZINC000009679158 555404122 /nfs/dbraw/zinc/40/41/22/555404122.db2.gz CMSOAKMWAYQXNX-NLRVBDNBSA-N 0 2 484.552 5.830 50 10 JKCALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SN=C(SCc3ccccc3)N21 ZINC000013514578 555485389 /nfs/dbraw/zinc/48/53/89/555485389.db2.gz UBRKLUOOWUJXAY-NBUXHNBQSA-N 0 2 463.371 5.209 50 10 JKCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013536858 555488676 /nfs/dbraw/zinc/48/86/76/555488676.db2.gz NOFQVNLZFBUKGR-IYBDPMFKSA-N 0 2 499.485 6.072 50 10 biogenic JKCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013536858 555488679 /nfs/dbraw/zinc/48/86/79/555488679.db2.gz NOFQVNLZFBUKGR-IYBDPMFKSA-N 0 2 499.485 6.072 50 10 biogenic JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000013550068 555491214 /nfs/dbraw/zinc/49/12/14/555491214.db2.gz PBDSHLQVCGUEPN-XNTDXEJSSA-N 0 2 461.688 5.573 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000013569361 555507545 /nfs/dbraw/zinc/50/75/45/555507545.db2.gz FGHYZWKTMFUKRZ-XYGWBWBKSA-N 0 2 463.537 6.067 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013571082 555509575 /nfs/dbraw/zinc/50/95/75/555509575.db2.gz ZQYLNQZEGXHYBM-ODLFYWEKSA-N 0 2 468.340 6.216 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3Cl)C2=O)cc1 ZINC000013660576 555556194 /nfs/dbraw/zinc/55/61/94/555556194.db2.gz ILWTXUSDLMJJND-LSOGNMMWSA-N 0 2 491.975 5.400 50 10 JKCALN Cc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000013686209 555579734 /nfs/dbraw/zinc/57/97/34/555579734.db2.gz ICFSXTHRXAQWLT-JLPGSUDCSA-N 0 2 483.499 5.675 50 10 JKCALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(OC)c(Cl)c4)C3=O)o2)cc1 ZINC000013688711 555582248 /nfs/dbraw/zinc/58/22/48/555582248.db2.gz HIHOAORTRMOKRF-AQTBWJFISA-N 0 2 494.887 5.292 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000013750980 555609622 /nfs/dbraw/zinc/60/96/22/555609622.db2.gz LMPNKRIJHHBZDS-CJLVFECKSA-N 0 2 497.473 5.019 50 10 JKCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000020073524 555628247 /nfs/dbraw/zinc/62/82/47/555628247.db2.gz YMEFESPWCTXYTB-BUVRLJJBSA-N 0 2 495.004 5.476 50 10 JKCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000013893351 555641222 /nfs/dbraw/zinc/64/12/22/555641222.db2.gz QEHWFXKWXKVYHE-ODLFYWEKSA-N 0 2 497.334 5.247 50 10 JKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)C2=O)c1 ZINC000013894743 555642107 /nfs/dbraw/zinc/64/21/07/555642107.db2.gz PRXLPDFLFBFGAO-XHPQRKPJSA-N 0 2 498.579 5.417 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000013894784 555642186 /nfs/dbraw/zinc/64/21/86/555642186.db2.gz HAAMLSJRMJAJAH-BKUYFWCQSA-N 0 2 467.308 5.239 50 10 JKCALN CC(C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000013895880 555643117 /nfs/dbraw/zinc/64/31/17/555643117.db2.gz PKEIRMWBCJFBDB-XQNSMLJCSA-N 0 2 461.493 5.336 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000013897925 555644523 /nfs/dbraw/zinc/64/45/23/555644523.db2.gz IXYUWXPGVCWYSY-GZTJUZNOSA-N 0 2 471.694 5.029 50 10 JKCALN CCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238532 555732278 /nfs/dbraw/zinc/73/22/78/555732278.db2.gz NQWCHGJDGPQBCT-WQRHYEAKSA-N 0 2 481.848 5.414 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4cccc5ccccc54)o3)C2=O)cc1Cl ZINC000020238577 555732485 /nfs/dbraw/zinc/73/24/85/555732485.db2.gz QHLIUHWSWFTVTN-ZHZULCJRSA-N 0 2 488.952 7.053 50 10 JKCALN CCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238553 555732522 /nfs/dbraw/zinc/73/25/22/555732522.db2.gz UAGVFIYPJBGJCV-MOSHPQCFSA-N 0 2 475.457 5.323 50 10 JKCALN Cc1ccc(COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)c2)cc1 ZINC000022276456 555913697 /nfs/dbraw/zinc/91/36/97/555913697.db2.gz QSYBZLYERKJGJQ-NDENLUEZSA-N 0 2 481.335 5.547 50 10 JKCALN CC(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 ZINC000022288937 555917911 /nfs/dbraw/zinc/91/79/11/555917911.db2.gz PVUWLCCXKKCBJW-HZHRSRAPSA-N 0 2 474.944 5.709 50 10 JKCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000012345685 555956601 /nfs/dbraw/zinc/95/66/01/555956601.db2.gz FOMONYZKWRNGOS-ODLFYWEKSA-N 0 2 473.743 5.687 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1OC ZINC000015799476 556007761 /nfs/dbraw/zinc/00/77/61/556007761.db2.gz WDVOJYNZMRIVHX-DEDYPNTBSA-N 0 2 492.915 5.443 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1F ZINC000015837197 556020882 /nfs/dbraw/zinc/02/08/82/556020882.db2.gz WNZDTFQELGGFMY-SFQUDFHCSA-N 0 2 480.879 5.573 50 10 JKCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000015837564 556021010 /nfs/dbraw/zinc/02/10/10/556021010.db2.gz MHKYEMFQYHBHKY-VCHYOVAHSA-N 0 2 495.850 5.473 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1 ZINC000017113113 556217920 /nfs/dbraw/zinc/21/79/20/556217920.db2.gz MAKIVDPWOJGXTG-HRKXOBMBSA-N 0 2 461.949 6.210 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000017112929 556217979 /nfs/dbraw/zinc/21/79/79/556217979.db2.gz PXDTXHUJLGWLRX-DEDYPNTBSA-N 0 2 468.340 5.912 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025558569 556220570 /nfs/dbraw/zinc/22/05/70/556220570.db2.gz HLWNFZUSCCQXTE-UGKGYDQZSA-N 0 2 480.178 7.248 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025558581 556220680 /nfs/dbraw/zinc/22/06/80/556220680.db2.gz HLWNFZUSCCQXTE-DENIHFKCSA-N 0 2 480.178 7.248 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025558577 556220703 /nfs/dbraw/zinc/22/07/03/556220703.db2.gz HLWNFZUSCCQXTE-KNQAVFIVSA-N 0 2 480.178 7.248 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025559506 556220872 /nfs/dbraw/zinc/22/08/72/556220872.db2.gz ASRBWMHHDHHJKG-KNQAVFIVSA-N 0 2 490.184 6.704 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025559502 556220929 /nfs/dbraw/zinc/22/09/29/556220929.db2.gz ASRBWMHHDHHJKG-SIKLNZKXSA-N 0 2 490.184 6.704 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=O)cc1 ZINC000027527820 556289725 /nfs/dbraw/zinc/28/97/25/556289725.db2.gz DPPSELHAQHKYNR-XHPQRKPJSA-N 0 2 498.579 6.257 50 10 JKCALN CCOc1ccccc1NC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000018121976 556290833 /nfs/dbraw/zinc/29/08/33/556290833.db2.gz COOZWCGOLLPQAW-QJOMJCCJSA-N 0 2 454.555 5.832 50 10 JKCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4C(C)C)c(C(F)(F)F)oc32)CC1 ZINC000019691242 556360299 /nfs/dbraw/zinc/36/02/99/556360299.db2.gz BTEVDMZZFDMTBO-UHFFFAOYSA-N 0 2 490.522 5.571 50 10 JKCALN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019791550 556370680 /nfs/dbraw/zinc/37/06/80/556370680.db2.gz XZUWPKSJPCCULQ-GASCZTMLSA-N 0 2 463.452 5.227 50 10 biogenic JKCALN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019791550 556370681 /nfs/dbraw/zinc/37/06/81/556370681.db2.gz XZUWPKSJPCCULQ-GASCZTMLSA-N 0 2 463.452 5.227 50 10 biogenic JKCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019791748 556370800 /nfs/dbraw/zinc/37/08/00/556370800.db2.gz SOQQJUCOCSPQGJ-CHWSQXEVSA-N 0 2 467.871 5.447 50 10 JKCALN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019792873 556371354 /nfs/dbraw/zinc/37/13/54/556371354.db2.gz FTKKAVDPPJWTOT-HUUCEWRRSA-N 0 2 463.452 5.227 50 10 JKCALN CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3C[C@@H](C)O[C@H](C)C3)c2oc1C(F)(F)F ZINC000019792862 556371402 /nfs/dbraw/zinc/37/14/02/556371402.db2.gz JEEJNSSKDTWJGZ-HZPDHXFCSA-N 0 2 491.506 6.042 50 10 JKCALN O=c1c2ccc([O-])c(C[NH+]3CCN(Cc4ccccc4)CC3)c2oc(C(F)(F)F)c1-c1ccccc1 ZINC000019793071 556372410 /nfs/dbraw/zinc/37/24/10/556372410.db2.gz NMHHSVABUCDNQN-UHFFFAOYSA-N 0 2 494.513 5.502 50 10 JKCALN O=c1c2ccc([O-])c(CN3CC[NH+](Cc4ccccc4)CC3)c2oc(C(F)(F)F)c1-c1ccccc1 ZINC000019793071 556372411 /nfs/dbraw/zinc/37/24/11/556372411.db2.gz NMHHSVABUCDNQN-UHFFFAOYSA-N 0 2 494.513 5.502 50 10 JKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](C)CC4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793138 556372542 /nfs/dbraw/zinc/37/25/42/556372542.db2.gz NDDUOPIFEWMXSJ-UHFFFAOYSA-N 0 2 496.913 5.327 50 10 JKCALN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793138 556372548 /nfs/dbraw/zinc/37/25/48/556372548.db2.gz NDDUOPIFEWMXSJ-UHFFFAOYSA-N 0 2 496.913 5.327 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 ZINC000033926973 569637869 /nfs/dbraw/zinc/63/78/69/569637869.db2.gz SWGJZMPXZABMBS-MOSHPQCFSA-N 0 2 462.889 5.434 50 10 JKCALN O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)C1=Cc1ccc(O)c(Br)c1 ZINC000034234775 569639871 /nfs/dbraw/zinc/63/98/71/569639871.db2.gz YSQXLZZHLYWRHZ-UNOMPAQXSA-N 0 2 493.313 5.240 50 10 JKCALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000035534773 569701568 /nfs/dbraw/zinc/70/15/68/569701568.db2.gz LVKWZHBYYFWYHV-UHFFFAOYSA-N 0 2 491.590 5.542 50 10 JKCALN CC(Nc1ccc(Br)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100094859 569752907 /nfs/dbraw/zinc/75/29/07/569752907.db2.gz OMFTYNOURWFHAU-GDNBJRDFSA-N 0 2 481.297 5.710 50 10 JKCALN O=C1C(=CNc2ccccc2-c2ccccc2)C(C(F)(F)F)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000100478105 569761888 /nfs/dbraw/zinc/76/18/88/569761888.db2.gz RXBKHWIRXOPDBN-XMHGGMMESA-N 0 2 452.392 5.523 50 10 JKCALN CCOc1ccccc1N=N[C@@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000100525161 569763771 /nfs/dbraw/zinc/76/37/71/569763771.db2.gz HNMNNQWBCIPMFF-ZFZZVZNFSA-N 0 2 484.379 5.846 50 10 JKCALN CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000100563219 569764778 /nfs/dbraw/zinc/76/47/78/569764778.db2.gz QHWFYTBSNJRPAL-GZTJUZNOSA-N 0 2 468.263 5.129 50 10 JKCALN Cc1[nH]n(-c2cccc3ccccc32)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000101114417 569783492 /nfs/dbraw/zinc/78/34/92/569783492.db2.gz PYOPHHUIBPRCPM-LDADJPATSA-N 0 2 480.380 6.384 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1O ZINC000038166894 569799750 /nfs/dbraw/zinc/79/97/50/569799750.db2.gz YWRRKPARIFOTMB-NDENLUEZSA-N 0 2 492.915 5.530 50 10 JKCALN CCCCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)C[C@H](C)CC2 ZINC000044827088 569839402 /nfs/dbraw/zinc/83/94/02/569839402.db2.gz OAMCJYOKHFDLJI-MURKYSCBSA-N 0 2 451.592 5.548 50 10 JKCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000207336725 569874797 /nfs/dbraw/zinc/87/47/97/569874797.db2.gz SQHRLXILLVVNAB-WOJGMQOQSA-N 0 2 473.743 5.687 50 10 JKCALN CCOc1ccccc1N=N[C@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000252460703 570081173 /nfs/dbraw/zinc/08/11/73/570081173.db2.gz HNMNNQWBCIPMFF-LJQANCHMSA-N 0 2 484.379 5.846 50 10 JKCALN O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000000821818 193917564 /nfs/dbraw/zinc/91/75/64/193917564.db2.gz QLTZXVZHXIXXGH-UHFFFAOYSA-N 0 2 479.370 5.051 50 10 JKCALN Cc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3c2O)cc1 ZINC000001107113 194025900 /nfs/dbraw/zinc/02/59/00/194025900.db2.gz ZPNVMQAMJMBIDG-UHFFFAOYSA-N 0 2 487.986 5.141 50 10 JKCALN O=C1NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)C1=Cc1ccc(O)c(Cl)c1 ZINC000001138282 194043274 /nfs/dbraw/zinc/04/32/74/194043274.db2.gz PUSWURZZJPNSSL-YBFXNURJSA-N 0 2 483.307 5.785 50 10 JKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000001421571 194117893 /nfs/dbraw/zinc/11/78/93/194117893.db2.gz XOXJTRHUHDAFJH-PCLIKHOPSA-N 0 2 474.586 5.131 50 10 JKCALN Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c3ccccc23)cc1 ZINC000001513790 194127064 /nfs/dbraw/zinc/12/70/64/194127064.db2.gz ZHRVGFAJYRKYAV-UHFFFAOYSA-N 0 2 487.986 5.141 50 10 JKCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000003002970 194199591 /nfs/dbraw/zinc/19/95/91/194199591.db2.gz OHROWFADXBEGGY-VXLYETTFSA-N 0 2 495.850 5.473 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000003464486 194331013 /nfs/dbraw/zinc/33/10/13/194331013.db2.gz QQZJNDKMDGRWAI-JMIUGGIZSA-N 0 2 492.919 5.779 50 10 JKCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 ZINC000003856155 194364917 /nfs/dbraw/zinc/36/49/17/194364917.db2.gz YEVCGNQZQYTZJB-PCLIKHOPSA-N 0 2 474.586 5.131 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000004209037 194384647 /nfs/dbraw/zinc/38/46/47/194384647.db2.gz MFWJJJXAMGRIEQ-HYARGMPZSA-N 0 2 456.498 5.398 50 10 JKCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000009933805 195025815 /nfs/dbraw/zinc/02/58/15/195025815.db2.gz VSFPBDWTHACVDT-XFXZXTDPSA-N 0 2 496.133 6.227 50 10 JKCALN CC(C)c1ccccc1OCCn1cccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000013749108 519847264 /nfs/dbraw/zinc/84/72/64/519847264.db2.gz LRHSHLBLYMGDSI-CJLVFECKSA-N 0 2 461.493 5.336 50 10 JKCALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000033685942 520880672 /nfs/dbraw/zinc/88/06/72/520880672.db2.gz MRIZTZSLVFFPTN-AQTBWJFISA-N 0 2 456.340 5.110 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000015836798 521946619 /nfs/dbraw/zinc/94/66/19/521946619.db2.gz OGPDUUIJLKMCEH-VCHYOVAHSA-N 0 2 496.878 5.279 50 10 JKCALN COC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3cccs3)c(-c3cccs3)s2)c1 ZINC000012525771 522251156 /nfs/dbraw/zinc/25/11/56/522251156.db2.gz ITDZKVYLOYOMHD-UHFFFAOYSA-N 0 2 462.599 5.188 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1OC ZINC000033417609 523416686 /nfs/dbraw/zinc/41/66/86/523416686.db2.gz GXBRLISUVPZOIY-BKUYFWCQSA-N 0 2 492.915 5.443 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccccc4Cl)cc3)C2=O)cc1 ZINC000016193610 523962607 /nfs/dbraw/zinc/96/26/07/523962607.db2.gz GSNISQGUURZARK-XLNRJJMWSA-N 0 2 490.943 5.027 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc([C@@H](C)CC)cc3)C2=O)cc1 ZINC000008830153 523963082 /nfs/dbraw/zinc/96/30/82/523963082.db2.gz ATOKWDIIQZKAIK-PJVCEZMGSA-N 0 2 485.584 5.309 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C2=O)cc1 ZINC000016193647 523963327 /nfs/dbraw/zinc/96/33/27/523963327.db2.gz VUGASFXWWQRVBY-BKUYFWCQSA-N 0 2 495.362 5.801 50 10 JKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)C2=O)c1C ZINC000001182313 524534029 /nfs/dbraw/zinc/53/40/29/524534029.db2.gz ZFVCSRGGEVLYKF-KGENOOAVSA-N 0 2 471.469 5.297 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1Cl ZINC000001163734 524925383 /nfs/dbraw/zinc/92/53/83/524925383.db2.gz YWLUZHJVNDHOSO-CIAFOILYSA-N 0 2 491.887 5.642 50 10 JKCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000016609547 524980007 /nfs/dbraw/zinc/98/00/07/524980007.db2.gz SOQQJUCOCSPQGJ-BETUJISGSA-N 0 2 467.871 5.447 50 10 JKCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000016609547 524980015 /nfs/dbraw/zinc/98/00/15/524980015.db2.gz SOQQJUCOCSPQGJ-BETUJISGSA-N 0 2 467.871 5.447 50 10 JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1Cl ZINC000033749788 525743790 /nfs/dbraw/zinc/74/37/90/525743790.db2.gz OKLSQBLSPVWSBM-GZTJUZNOSA-N 0 2 485.721 6.178 50 10 JKCALN C[C@H](Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1)c1ccccc1 ZINC000013940464 525926030 /nfs/dbraw/zinc/92/60/30/525926030.db2.gz RTQMPVNYFCRYPZ-AABCQZNVSA-N 0 2 491.341 5.256 50 10 JKCALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN21 ZINC000089259519 526836407 /nfs/dbraw/zinc/83/64/07/526836407.db2.gz QRYKOORWKZWDHY-OAVLBARDSA-N 0 2 475.401 5.535 50 10 JKCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000001182320 527045693 /nfs/dbraw/zinc/04/56/93/527045693.db2.gz OKEFXTSIYZRYRS-VXLYETTFSA-N 0 2 495.850 5.473 50 10 JKCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000015836717 527046293 /nfs/dbraw/zinc/04/62/93/527046293.db2.gz DQQNVYWUIRGXSX-UDWIEESQSA-N 0 2 477.860 5.334 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1cccc(C(F)(F)F)c1 ZINC000001151135 527046637 /nfs/dbraw/zinc/04/66/37/527046637.db2.gz SBNLTWJAMHCYIK-LDADJPATSA-N 0 2 459.811 5.656 50 10 JKCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000001185056 527046918 /nfs/dbraw/zinc/04/69/18/527046918.db2.gz KKJLKRUUAMOOLQ-YBFXNURJSA-N 0 2 493.859 5.040 50 10 JKCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000016487658 527047165 /nfs/dbraw/zinc/04/71/65/527047165.db2.gz VUKPYIUBSVFYOA-XSFVSMFZSA-N 0 2 455.901 5.850 50 10 JKCALN O=c1cc2oc3cc(O)c(O)cc3c(-c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c-2cc1O ZINC000016225799 527483981 /nfs/dbraw/zinc/48/39/81/527483981.db2.gz SNXZNINDNDNFPX-UHFFFAOYSA-N 0 2 471.421 5.169 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc5ncccc5c4)c3C)C2=O)cc1 ZINC000000634909 553720666 /nfs/dbraw/zinc/72/06/66/553720666.db2.gz IJKNNMOYPFGRDC-HAHDFKILSA-N 0 2 466.497 5.158 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000000843195 553793923 /nfs/dbraw/zinc/79/39/23/553793923.db2.gz JVIAXVQLNLMPNS-LPYMAVHISA-N 0 2 492.373 5.140 50 10 JKCALN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000000843774 553794503 /nfs/dbraw/zinc/79/45/03/553794503.db2.gz WBTCQOUTKUIRQW-UHFFFAOYSA-N 0 2 479.370 5.051 50 10 JKCALN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2C)c1 ZINC000000977443 553889699 /nfs/dbraw/zinc/88/96/99/553889699.db2.gz WBWCGUYIZBLOIX-BUVRLJJBSA-N 0 2 485.540 5.394 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC ZINC000001169978 553922217 /nfs/dbraw/zinc/92/22/17/553922217.db2.gz VNBJYCGVTWDEEF-HYARGMPZSA-N 0 2 472.497 5.098 50 10 JKCALN COc1cccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000001265759 553938570 /nfs/dbraw/zinc/93/85/70/553938570.db2.gz JEDZSSXRGXLPMJ-IWIPYMOSSA-N 0 2 499.498 5.375 50 10 JKCALN CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000002051938 554011323 /nfs/dbraw/zinc/01/13/23/554011323.db2.gz JESBGZZJSJXZSM-XMHGGMMESA-N 0 2 453.454 5.005 50 10 JKCALN Cc1cccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 ZINC000002149740 554068663 /nfs/dbraw/zinc/06/86/63/554068663.db2.gz IKXVZJBBFPMPGU-KGENOOAVSA-N 0 2 483.351 5.221 50 10 JKCALN Cc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000002149730 554068672 /nfs/dbraw/zinc/06/86/72/554068672.db2.gz NWZSSUSLAXNHME-XSFVSMFZSA-N 0 2 483.351 5.221 50 10 JKCALN Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002198477 554090192 /nfs/dbraw/zinc/09/01/92/554090192.db2.gz OBWJLUBNKRNVNN-UCQKPKSFSA-N 0 2 469.928 5.318 50 10 JKCALN Cc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000002198919 554090413 /nfs/dbraw/zinc/09/04/13/554090413.db2.gz MPOMXLZHRAPIPA-JLPGSUDCSA-N 0 2 499.954 5.349 50 10 JKCALN CCN(CCO)c1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000002250530 554114642 /nfs/dbraw/zinc/11/46/42/554114642.db2.gz XMXVKPZOLGNJED-NLRVBDNBSA-N 0 2 479.536 5.318 50 10 JKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002251435 554115542 /nfs/dbraw/zinc/11/55/42/554115542.db2.gz PBCDZTDSEAVULY-GZTJUZNOSA-N 0 2 482.246 5.124 50 10 JKCALN Nc1ccc(Oc2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000002274586 554128502 /nfs/dbraw/zinc/12/85/02/554128502.db2.gz BECZNOCTCOFEEP-UHFFFAOYSA-N 0 2 483.553 5.549 50 10 JKCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000002281632 554131194 /nfs/dbraw/zinc/13/11/94/554131194.db2.gz PYUNHEMMDHFSBH-LPYMAVHISA-N 0 2 455.901 5.850 50 10 JKCALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000002306375 554141908 /nfs/dbraw/zinc/14/19/08/554141908.db2.gz SHCAEYXLJLUHPF-CPNJWEJPSA-N 0 2 464.861 5.283 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000002306921 554142209 /nfs/dbraw/zinc/14/22/09/554142209.db2.gz IJCRZORITORAKG-BKUYFWCQSA-N 0 2 490.346 5.663 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000002306920 554142231 /nfs/dbraw/zinc/14/22/31/554142231.db2.gz IJCRZORITORAKG-FYJGNVAPSA-N 0 2 490.346 6.503 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc4ccccc43)C2=O)cc1Cl ZINC000002377718 554174364 /nfs/dbraw/zinc/17/43/64/554174364.db2.gz AQYUHFCCJFIFJR-OEAKJJBVSA-N 0 2 469.928 5.522 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002394079 554181088 /nfs/dbraw/zinc/18/10/88/554181088.db2.gz HHZPUKJKZPNIFM-PDGQHHTCSA-N 0 2 454.313 5.067 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002399043 554184640 /nfs/dbraw/zinc/18/46/40/554184640.db2.gz GUIXGUCMCIXXLT-NDENLUEZSA-N 0 2 498.764 5.176 50 10 JKCALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(SCc3ccccc3)c(O)c3ccccc23)c1 ZINC000002685411 554282715 /nfs/dbraw/zinc/28/27/15/554282715.db2.gz DWRJHKKUMZYLQV-UHFFFAOYSA-N 0 2 481.595 5.656 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 ZINC000006906960 554561750 /nfs/dbraw/zinc/56/17/50/554561750.db2.gz SWGJZMPXZABMBS-DEDYPNTBSA-N 0 2 462.889 5.434 50 10 JKCALN Cc1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000008739257 554640967 /nfs/dbraw/zinc/64/09/67/554640967.db2.gz LTLBSBKAERQJHJ-KGENOOAVSA-N 0 2 463.921 5.344 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000008741493 554643982 /nfs/dbraw/zinc/64/39/82/554643982.db2.gz YMPOYQOXMZSAAY-DUYBAWCLSA-N 0 2 495.554 6.849 50 10 JKCALN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1Cl ZINC000008743419 554646156 /nfs/dbraw/zinc/64/61/56/554646156.db2.gz AXQYLURZSIUZBQ-LFIBNONCSA-N 0 2 457.269 5.769 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000008744347 554647445 /nfs/dbraw/zinc/64/74/45/554647445.db2.gz UDNADLQZIVYVEI-IWIPYMOSSA-N 0 2 465.509 5.513 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000008809462 554688235 /nfs/dbraw/zinc/68/82/35/554688235.db2.gz XPBWURPOHQGIJK-JYFHCDHNSA-N 0 2 495.793 7.748 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1 ZINC000008830151 554720092 /nfs/dbraw/zinc/72/00/92/554720092.db2.gz QHPNSYORODDNQJ-SWYXWEQBSA-N 0 2 471.557 5.055 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000008856639 554752818 /nfs/dbraw/zinc/75/28/18/554752818.db2.gz WNUUYMPQYIXGBN-MHWRWJLKSA-N 0 2 461.688 5.778 50 10 JKCALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(SCc3ccco3)c(O)c3ccccc23)c1 ZINC000008870839 554765646 /nfs/dbraw/zinc/76/56/46/554765646.db2.gz USUADWIGNRSHHB-UHFFFAOYSA-N 0 2 471.556 5.249 50 10 JKCALN Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000008916105 554810316 /nfs/dbraw/zinc/81/03/16/554810316.db2.gz QRTXLJLGCDLIJG-KQWNVCNZSA-N 0 2 490.943 5.081 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCCOc2ccccc2Cl)cc1 ZINC000008915975 554810322 /nfs/dbraw/zinc/81/03/22/554810322.db2.gz GRGMQHINZUFGLA-HMMYKYKNSA-N 0 2 497.334 5.118 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 ZINC000009075948 554887161 /nfs/dbraw/zinc/88/71/61/554887161.db2.gz RRGNPUHOAMNUIZ-XWCAUFEOSA-N 0 2 459.458 5.035 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076548 554887830 /nfs/dbraw/zinc/88/78/30/554887830.db2.gz RLABNPZMHZUNFR-FIOJILPZSA-N 0 2 491.591 6.178 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1 ZINC000009076610 554887889 /nfs/dbraw/zinc/88/78/89/554887889.db2.gz BREAUOGVGZBHEZ-GGMUZDTOSA-N 0 2 469.585 5.891 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4OC)c3C)C2=O)cc1 ZINC000009076598 554887904 /nfs/dbraw/zinc/88/79/04/554887904.db2.gz IJMKHQVXOQGPBH-CXJVOSNZSA-N 0 2 471.557 5.283 50 10 JKCALN Cc1ccccc1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000009144476 554936057 /nfs/dbraw/zinc/93/60/57/554936057.db2.gz IRIUTNJONUCAHT-KQWNVCNZSA-N 0 2 499.954 5.349 50 10 JKCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000009170518 554953420 /nfs/dbraw/zinc/95/34/20/554953420.db2.gz QPBIJCIODGKORW-BOPFTXTBSA-N 0 2 455.239 5.355 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000009310954 555087293 /nfs/dbraw/zinc/08/72/93/555087293.db2.gz WNUUYMPQYIXGBN-YBEGLDIGSA-N 0 2 461.688 5.573 50 10 JKCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O ZINC000009311857 555088255 /nfs/dbraw/zinc/08/82/55/555088255.db2.gz QIVJUZWSVJEASN-XMHGGMMESA-N 0 2 481.474 5.342 50 10 JKCALN COc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1C ZINC000009312873 555088766 /nfs/dbraw/zinc/08/87/66/555088766.db2.gz CTNRYBHODZPGBR-UNOMPAQXSA-N 0 2 463.921 5.571 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCCOc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000009424418 555188937 /nfs/dbraw/zinc/18/89/37/555188937.db2.gz DFZXBMIEGVERPK-STZFKDTASA-N 0 2 498.366 5.239 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000009432070 555201029 /nfs/dbraw/zinc/20/10/29/555201029.db2.gz ORHKKGCWIBBNSZ-ZHTGWBIJSA-N 0 2 496.394 6.023 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009477401 555258160 /nfs/dbraw/zinc/25/81/60/555258160.db2.gz BTYBCGQJGGIUQC-BWAHOGKJSA-N 0 2 493.563 5.258 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009478029 555259739 /nfs/dbraw/zinc/25/97/39/555259739.db2.gz BXURNAONIBVMOF-OVZSPSEASA-N 0 2 477.564 5.870 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2Cl)c1 ZINC000009659828 555363727 /nfs/dbraw/zinc/36/37/27/555363727.db2.gz JNUQTZWUZQZNPX-MOSHPQCFSA-N 0 2 467.308 5.239 50 10 JKCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000013616181 555536263 /nfs/dbraw/zinc/53/62/63/555536263.db2.gz VWZVHMZAOHZZFK-NDENLUEZSA-N 0 2 454.313 5.067 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000013660551 555556222 /nfs/dbraw/zinc/55/62/22/555556222.db2.gz PHTSKGICYHVTJB-UYRXBGFRSA-N 0 2 452.919 5.313 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000013661211 555556599 /nfs/dbraw/zinc/55/65/99/555556599.db2.gz OVYGPYPPALXMTK-XYLCRUHJSA-N 0 2 461.949 5.370 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000013686687 555580328 /nfs/dbraw/zinc/58/03/28/555580328.db2.gz PXDTXHUJLGWLRX-MOSHPQCFSA-N 0 2 468.340 5.072 50 10 JKCALN Cc1cc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl ZINC000013751192 555609500 /nfs/dbraw/zinc/60/95/00/555609500.db2.gz LBVUNMVSXZOKSW-XSFVSMFZSA-N 0 2 467.884 5.175 50 10 JKCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1c2ccccc2cc2ccccc21 ZINC000013775006 555615762 /nfs/dbraw/zinc/61/57/62/555615762.db2.gz KMIPBTTVMRIDDA-HYARGMPZSA-N 0 2 460.411 5.678 50 10 JKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000013786025 555618843 /nfs/dbraw/zinc/61/88/43/555618843.db2.gz KAPPXOMFUXQHDL-ONUIUJJFSA-N 0 2 495.966 6.921 50 10 JKCALN CCCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000013809806 555624483 /nfs/dbraw/zinc/62/44/83/555624483.db2.gz CEGQILCMDIPCAN-QNGOZBTKSA-N 0 2 492.915 5.428 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000013810211 555625106 /nfs/dbraw/zinc/62/51/06/555625106.db2.gz APRGYPOHPLUEEI-BOPFTXTBSA-N 0 2 471.694 5.869 50 10 JKCALN Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)c3ccccc32)c1 ZINC000013810576 555625826 /nfs/dbraw/zinc/62/58/26/555625826.db2.gz PVAWLDRXZPCZCP-MYYYXRDXSA-N 0 2 463.537 5.486 50 10 JKCALN Cc1cccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c1 ZINC000013893771 555641516 /nfs/dbraw/zinc/64/15/16/555641516.db2.gz ZPVLBLLLHIGFAL-XQNSMLJCSA-N 0 2 476.916 5.613 50 10 JKCALN Cc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000013894363 555641856 /nfs/dbraw/zinc/64/18/56/555641856.db2.gz MGZVXROACZTPAG-CJLVFECKSA-N 0 2 476.916 5.613 50 10 JKCALN COc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000013898536 555645164 /nfs/dbraw/zinc/64/51/64/555645164.db2.gz GZKUMTUMUYBWFQ-LTGZKZEYSA-N 0 2 492.915 5.313 50 10 JKCALN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113141 555651047 /nfs/dbraw/zinc/65/10/47/555651047.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN C[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113141 555651050 /nfs/dbraw/zinc/65/10/50/555651050.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113141 555651051 /nfs/dbraw/zinc/65/10/51/555651051.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113141 555651054 /nfs/dbraw/zinc/65/10/54/555651054.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 0 2 476.617 5.620 50 10 biogenic JKCALN Cc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1C ZINC000013942331 555653342 /nfs/dbraw/zinc/65/33/42/555653342.db2.gz SBEDZHFZPWHGIV-JLPGSUDCSA-N 0 2 490.943 5.081 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4cccc5ccccc54)o3)C2=O)cc1 ZINC000020238502 555732175 /nfs/dbraw/zinc/73/21/75/555732175.db2.gz IFNQFCZVOUZOSF-QNGOZBTKSA-N 0 2 470.506 6.099 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(SC2CCCCC2)o1 ZINC000020238535 555732260 /nfs/dbraw/zinc/73/22/60/555732260.db2.gz KFSCOAHUZKKVAU-ATVHPVEESA-N 0 2 475.364 5.974 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SC4CCCCC4)o3)C2=O)cc1Cl ZINC000020238592 555732471 /nfs/dbraw/zinc/73/24/71/555732471.db2.gz URZLODAZXNREBP-VBKFSLOCSA-N 0 2 460.939 5.873 50 10 JKCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1cccc(F)c1 ZINC000022310678 555920014 /nfs/dbraw/zinc/92/00/14/555920014.db2.gz AUKRTYHZUJRGBK-HAHDFKILSA-N 0 2 488.515 5.032 50 10 JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1[N+](=O)[O-] ZINC000015799614 556007772 /nfs/dbraw/zinc/00/77/72/556007772.db2.gz QASBDONAYVWLNP-GZTJUZNOSA-N 0 2 496.273 5.432 50 10 JKCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)c(OC)c1 ZINC000015799893 556008412 /nfs/dbraw/zinc/00/84/12/556008412.db2.gz ANKDJNMVANAZIG-FYJGNVAPSA-N 0 2 492.915 5.443 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)ccc1OC ZINC000015821403 556009922 /nfs/dbraw/zinc/00/99/22/556009922.db2.gz GQLYJQSCCOCYSI-HZHRSRAPSA-N 0 2 486.524 5.488 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1F ZINC000015837172 556020845 /nfs/dbraw/zinc/02/08/45/556020845.db2.gz IVGTXMLWPDIUEX-YBFXNURJSA-N 0 2 480.879 5.573 50 10 JKCALN CCCn1c(CCc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2)nc2ccccc21 ZINC000015870746 556050925 /nfs/dbraw/zinc/05/09/25/556050925.db2.gz WXRGCVZEXKPLRB-UHFFFAOYSA-N 0 2 477.615 5.037 50 10 JKCALN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000016944757 556182614 /nfs/dbraw/zinc/18/26/14/556182614.db2.gz PUGFUVGMYMHQQU-WQRHYEAKSA-N 0 2 451.822 5.323 50 10 JKCALN Cc1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)c1 ZINC000017197016 556238425 /nfs/dbraw/zinc/23/84/25/556238425.db2.gz FGDKHBDZLPJQRM-KGENOOAVSA-N 0 2 477.948 5.017 50 10 JKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccc(C(C)(C)C)cc3)C2=O)c1 ZINC000027527826 556289673 /nfs/dbraw/zinc/28/96/73/556289673.db2.gz WZTZVKIXUVQQQW-PLRJNAJWSA-N 0 2 498.579 6.257 50 10 JKCALN CCc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c2)c1 ZINC000027527823 556289709 /nfs/dbraw/zinc/28/97/09/556289709.db2.gz IQMZHVCXAKZMSH-ITYLOYPMSA-N 0 2 484.552 5.830 50 10 JKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccc(C(C)(C)C)cc3)C2=O)cc1 ZINC000027527825 556289758 /nfs/dbraw/zinc/28/97/58/556289758.db2.gz OVMDWKMMCFSTOG-PLRJNAJWSA-N 0 2 498.579 6.257 50 10 JKCALN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019791551 556370703 /nfs/dbraw/zinc/37/07/03/556370703.db2.gz XZUWPKSJPCCULQ-GJZGRUSLSA-N 0 2 463.452 5.227 50 10 biogenic JKCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019791825 556371055 /nfs/dbraw/zinc/37/10/55/556371055.db2.gz AENRHFJPARHXSA-CHWSQXEVSA-N 0 2 467.871 5.447 50 10 JKCALN C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc54)c(C(F)(F)F)oc32)CC1 ZINC000019791782 556371132 /nfs/dbraw/zinc/37/11/32/556371132.db2.gz FULZUJRWKMZMNZ-UHFFFAOYSA-N 0 2 468.475 5.085 50 10 JKCALN CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc54)c(C(F)(F)F)oc32)CC1 ZINC000019791782 556371133 /nfs/dbraw/zinc/37/11/33/556371133.db2.gz FULZUJRWKMZMNZ-UHFFFAOYSA-N 0 2 468.475 5.085 50 10 JKCALN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793047 556372401 /nfs/dbraw/zinc/37/24/01/556372401.db2.gz XOOJCFHQWJTIQF-HUUCEWRRSA-N 0 2 477.479 5.481 50 10 JKCALN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793132 556372510 /nfs/dbraw/zinc/37/25/10/556372510.db2.gz NPFRDHZCEKVJIL-HOTGVXAUSA-N 0 2 477.479 5.536 50 10 JKCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4cc(C)ccc4C)c(C(F)(F)F)oc32)CC1 ZINC000019793130 556372715 /nfs/dbraw/zinc/37/27/15/556372715.db2.gz NSMOAZCTTADGQP-UHFFFAOYSA-N 0 2 476.495 5.064 50 10 JKCALN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3C[C@@H](C)O[C@H](C)C3)c2oc1C(F)(F)F ZINC000019793163 556372735 /nfs/dbraw/zinc/37/27/35/556372735.db2.gz QSIZQPJHUOIPMR-HUUCEWRRSA-N 0 2 493.478 5.318 50 10 JKCALN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000032969719 569603484 /nfs/dbraw/zinc/60/34/84/569603484.db2.gz MJQUHJIPIMGTIL-YVLHZVERSA-N 0 2 467.821 5.024 50 10 JKCALN O=c1[nH]n(C2CCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc(O)c(Cl)c3)c12 ZINC000095472772 569723863 /nfs/dbraw/zinc/72/38/63/569723863.db2.gz JYIJSRBLSWDFHS-UHFFFAOYSA-N 0 2 451.866 5.589 50 10 JKCALN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc(O)c(Cl)c3)c12 ZINC000095475331 569724250 /nfs/dbraw/zinc/72/42/50/569724250.db2.gz GXNQEJRXNHLMDU-UHFFFAOYSA-N 0 2 479.920 6.369 50 10 JKCALN COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC(C)C ZINC000096114778 569733797 /nfs/dbraw/zinc/73/37/97/569733797.db2.gz FTGKRIGUKLIEHI-KRWDZBQOSA-N 0 2 488.492 5.108 50 10 biogenic JKCALN O=C1C[C@@H](c2ccccc2Br)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115847 569734870 /nfs/dbraw/zinc/73/48/70/569734870.db2.gz IPCNHNKEHXRZQS-AWEZNQCLSA-N 0 2 479.282 5.075 50 10 biogenic JKCALN COc1ccccc1N=N[C@@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000100525176 569763799 /nfs/dbraw/zinc/76/37/99/569763799.db2.gz KKKBUWYNHKPHSO-FTGFMQHASA-N 0 2 470.352 5.456 50 10 JKCALN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNc1cc(Cl)ccc1Oc1ccccc1 ZINC000100967920 569778030 /nfs/dbraw/zinc/77/80/30/569778030.db2.gz VMPUEXXRXTXYAM-KNTRCKAVSA-N 0 2 489.000 7.241 50 10 JKCALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000100967920 569778031 /nfs/dbraw/zinc/77/80/31/569778031.db2.gz VMPUEXXRXTXYAM-KNTRCKAVSA-N 0 2 489.000 7.241 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O ZINC000038169959 569799713 /nfs/dbraw/zinc/79/97/13/569799713.db2.gz ZIAJXUCUJIKKPP-WZUFQYTHSA-N 0 2 455.681 5.258 50 10 JKCALN O=C1C(=CNc2ccccc2-c2ccccc2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000103538221 569836006 /nfs/dbraw/zinc/83/60/06/569836006.db2.gz CFHPSBPHYMCLED-VKAVYKQESA-N 0 2 464.472 6.224 50 10 JKCALN CCOc1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000252460142 570081223 /nfs/dbraw/zinc/08/12/23/570081223.db2.gz BZZAOKJCSFWLTI-IBGZPJMESA-N 0 2 484.379 5.846 50 10 JKCALN COc1ccccc1N=N[C@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C ZINC000252461089 570081343 /nfs/dbraw/zinc/08/13/43/570081343.db2.gz KKKBUWYNHKPHSO-GOSISDBHSA-N 0 2 470.352 5.456 50 10 JKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(Cc4ccc(F)cc4)c4ccc(C)cc34)C2=O)cc1 ZINC000001127987 194037312 /nfs/dbraw/zinc/03/73/12/194037312.db2.gz QDEJGUIKALNXLQ-MYYYXRDXSA-N 0 2 497.526 5.121 50 10 JKCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000001242194 194078782 /nfs/dbraw/zinc/07/87/82/194078782.db2.gz ABXNGQDKIIXPGT-RCCKNPSSSA-N 0 2 451.482 5.205 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000001243011 194079103 /nfs/dbraw/zinc/07/91/03/194079103.db2.gz VNRUBAYQKJQWMW-XKZIYDEJSA-N 0 2 473.891 5.353 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000001262832 194080938 /nfs/dbraw/zinc/08/09/38/194080938.db2.gz HILIRIPNZYRPCK-NDENLUEZSA-N 0 2 494.906 5.964 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001307379 194083256 /nfs/dbraw/zinc/08/32/56/194083256.db2.gz JVXSSFXDYHUNHZ-GZTJUZNOSA-N 0 2 482.246 5.124 50 10 JKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000001409479 194116504 /nfs/dbraw/zinc/11/65/04/194116504.db2.gz GXQLAYQNDMAWHA-KGENOOAVSA-N 0 2 455.901 5.850 50 10 JKCALN O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1c1ccc(Cl)cc1Cl ZINC000003001286 194199140 /nfs/dbraw/zinc/19/91/40/194199140.db2.gz FSLJJHYOWVJWOD-ACAGNQJTSA-N 0 2 451.183 6.412 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(OCc2ccc(F)cc2)cc1 ZINC000004209201 194384627 /nfs/dbraw/zinc/38/46/27/194384627.db2.gz UCFPQNDHRJWAGT-FYJGNVAPSA-N 0 2 450.853 5.565 50 10 JKCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000009344533 194702286 /nfs/dbraw/zinc/70/22/86/194702286.db2.gz YPGBGBIDZDPRMW-UDWIEESQSA-N 0 2 497.334 5.247 50 10 JKCALN CC[C@@H](C)c1ccc(OCCCn2cc(/C=C3\C(=N)N4C=CSC4=NC3=O)c3ccccc32)cc1 ZINC000009680337 194887470 /nfs/dbraw/zinc/88/74/70/194887470.db2.gz JABYGBBEXBTTIJ-CTAXILQPSA-N 0 2 484.625 6.401 50 10 JKCALN O=c1oc2ccc(Br)cc2cc1-c1csc(NS(=O)(=O)c2ccccc2Cl)n1 ZINC000012605552 195050792 /nfs/dbraw/zinc/05/07/92/195050792.db2.gz MNDXGVVDGISILO-UHFFFAOYSA-N 0 2 497.779 5.133 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000015836861 520622715 /nfs/dbraw/zinc/62/27/15/520622715.db2.gz KHFSAHADHMBTTO-DEDYPNTBSA-N 0 2 492.915 5.530 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1F ZINC000015836602 520622883 /nfs/dbraw/zinc/62/28/83/520622883.db2.gz DCTIJHJFIGBAQT-DEDYPNTBSA-N 0 2 476.460 5.016 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000016677448 520628760 /nfs/dbraw/zinc/62/87/60/520628760.db2.gz MJAUZJVBTRUUKO-STZFKDTASA-N 0 2 487.468 5.079 50 10 JKCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)ccc1OC ZINC000033420138 520629639 /nfs/dbraw/zinc/62/96/39/520629639.db2.gz GQLYJQSCCOCYSI-HAHDFKILSA-N 0 2 486.524 5.488 50 10 JKCALN CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 ZINC000006089596 521462335 /nfs/dbraw/zinc/46/23/35/521462335.db2.gz CTFJQKVUPDBEKR-BUVRLJJBSA-N 0 2 485.540 5.394 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000001182440 521947060 /nfs/dbraw/zinc/94/70/60/521947060.db2.gz LFYNTYLVBVXWHD-XDHOZWIPSA-N 0 2 476.916 5.743 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000033421040 521959963 /nfs/dbraw/zinc/95/99/63/521959963.db2.gz UQIWDYOCKNQBML-UNOMPAQXSA-N 0 2 478.888 5.140 50 10 JKCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000033423907 521960595 /nfs/dbraw/zinc/96/05/95/521960595.db2.gz OGPDUUIJLKMCEH-ZDLGFXPLSA-N 0 2 496.878 5.279 50 10 JKCALN COc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C2=O)c(OC)cc1Cl ZINC000001172895 522630394 /nfs/dbraw/zinc/63/03/94/522630394.db2.gz WTWGAGLRYALEFV-XDHOZWIPSA-N 0 2 492.915 5.443 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)C2=O)cc1 ZINC000001160620 523962749 /nfs/dbraw/zinc/96/27/49/523962749.db2.gz FXFJKXAYHHNNLS-HYARGMPZSA-N 0 2 472.501 5.380 50 10 JKCALN 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COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)c1ccccc1 ZINC000009730602 555466428 /nfs/dbraw/zinc/46/64/28/555466428.db2.gz FQRWPKSZAKBKPP-QAIWHXNASA-N 0 2 476.916 5.155 50 10 JKCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(Sc2ccccc2)cc1 ZINC000009763006 555487946 /nfs/dbraw/zinc/48/79/46/555487946.db2.gz NNFPEVRAAXGHPJ-GHRIWEEISA-N 0 2 469.349 5.811 50 10 JKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1 ZINC000013550659 555491573 /nfs/dbraw/zinc/49/15/73/555491573.db2.gz QHPNSYORODDNQJ-VXCWRXKNSA-N 0 2 471.557 5.055 50 10 JKCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013563194 555498078 /nfs/dbraw/zinc/49/80/78/555498078.db2.gz AENRHFJPARHXSA-BETUJISGSA-N 0 2 467.871 5.447 50 10 JKCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013563194 555498079 /nfs/dbraw/zinc/49/80/79/555498079.db2.gz AENRHFJPARHXSA-BETUJISGSA-N 0 2 467.871 5.447 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000013685950 555579179 /nfs/dbraw/zinc/57/91/79/555579179.db2.gz ZZWMBDDHFVCXGS-JTMDUIFQSA-N 0 2 459.458 5.875 50 10 JKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)OC)cc4)o3)C2=O)cc1 ZINC000013686666 555580282 /nfs/dbraw/zinc/58/02/82/555580282.db2.gz JYWHQWHNQHFLOC-AABCQZNVSA-N 0 2 472.497 5.753 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccccc2F)c2ccccc12 ZINC000013809771 555624502 /nfs/dbraw/zinc/62/45/02/555624502.db2.gz KWKUZDKVJUFTJF-BKUYFWCQSA-N 0 2 473.891 5.989 50 10 JKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)o2)c(Br)c1 ZINC000013810459 555625484 /nfs/dbraw/zinc/62/54/84/555625484.db2.gz WWNAYVQTJRPARH-UNOMPAQXSA-N 0 2 479.330 5.505 50 10 JKCALN Cc1ccc(Cn2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000013810276 555625514 /nfs/dbraw/zinc/62/55/14/555625514.db2.gz VOPUIWRZARIJCG-UCQKPKSFSA-N 0 2 469.928 5.522 50 10 JKCALN Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c2)cc1 ZINC000013896745 555643979 /nfs/dbraw/zinc/64/39/79/555643979.db2.gz DREWIXAIKNPUOI-JJIBRWJFSA-N 0 2 456.498 5.268 50 10 JKCALN CCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238496 555732130 /nfs/dbraw/zinc/73/21/30/555732130.db2.gz KOVXLAOYDLSGHT-UNOMPAQXSA-N 0 2 461.430 5.069 50 10 JKCALN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000020238538 555732293 /nfs/dbraw/zinc/73/22/93/555732293.db2.gz PPHBPUGCSPOYSM-WQRHYEAKSA-N 0 2 496.273 5.432 50 10 JKCALN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(OC)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238598 555732459 /nfs/dbraw/zinc/73/24/59/555732459.db2.gz WNIRXVMETBISSS-YBEGLDIGSA-N 0 2 497.847 5.032 50 10 JKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(Sc2cccc3ccccc32)o1 ZINC000020238562 555732526 /nfs/dbraw/zinc/73/25/26/555732526.db2.gz LXPYHRDVWARAQK-ZHZULCJRSA-N 0 2 458.470 6.230 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SCc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000020324536 555772271 /nfs/dbraw/zinc/77/22/71/555772271.db2.gz BFEYJQUOVSJCLO-MOSHPQCFSA-N 0 2 466.946 6.294 50 10 JKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1 ZINC000015723226 555958052 /nfs/dbraw/zinc/95/80/52/555958052.db2.gz IQBBXRFDADDVLF-LDADJPATSA-N 0 2 481.848 5.414 50 10 JKCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1cccc(C)c1 ZINC000012362988 555958519 /nfs/dbraw/zinc/95/85/19/555958519.db2.gz AWZLMFSKPLIMEF-LDADJPATSA-N 0 2 468.340 5.376 50 10 JKCALN CCCCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)o2)cc1 ZINC000015945526 556081929 /nfs/dbraw/zinc/08/19/29/556081929.db2.gz YLARVFZZELDTQI-QJOMJCCJSA-N 0 2 486.524 5.132 50 10 JKCALN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000016852314 556170301 /nfs/dbraw/zinc/17/03/01/556170301.db2.gz QSIZQPJHUOIPMR-GASCZTMLSA-N 0 2 493.478 5.318 50 10 JKCALN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000016852314 556170306 /nfs/dbraw/zinc/17/03/06/556170306.db2.gz QSIZQPJHUOIPMR-GASCZTMLSA-N 0 2 493.478 5.318 50 10 JKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000017015998 556204751 /nfs/dbraw/zinc/20/47/51/556204751.db2.gz BAIWWSNNXMOVPH-XSFVSMFZSA-N 0 2 486.325 5.468 50 10 JKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000017056514 556214396 /nfs/dbraw/zinc/21/43/96/556214396.db2.gz SHDHFGYBODAZAO-MHWRWJLKSA-N 0 2 472.240 5.668 50 10 JKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000025559603 556220881 /nfs/dbraw/zinc/22/08/81/556220881.db2.gz IEDFKTDQDQWIOB-UZLBHIALSA-N 0 2 496.213 6.765 50 10 JKCALN CCOC(=O)c1ccc(NC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1 ZINC000018057292 556281004 /nfs/dbraw/zinc/28/10/04/556281004.db2.gz CFXRKJQKMZYHQS-HAVVHWLPSA-N 0 2 482.565 5.610 50 10 JKCALN CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1 ZINC000027527972 556289961 /nfs/dbraw/zinc/28/99/61/556289961.db2.gz GNGGWRBBPCQAAY-CPNJWEJPSA-N 0 2 493.903 6.312 50 10 JKCALN COc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c3ccccc32)cc1 ZINC000027530965 556291400 /nfs/dbraw/zinc/29/14/00/556291400.db2.gz ZPTMTHBGUBSFIN-UQQQWYQISA-N 0 2 495.535 5.544 50 10 JKCALN COc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000027549075 556295483 /nfs/dbraw/zinc/29/54/83/556295483.db2.gz DOZLITTWRUHQOT-CAPFRKAQSA-N 0 2 499.498 5.375 50 10 JKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCC(C)CC4)c4ccccc34)C2=O)c1C ZINC000027549116 556295840 /nfs/dbraw/zinc/29/58/40/556295840.db2.gz PGSXRZLJQANRDS-HZHRSRAPSA-N 0 2 498.583 5.023 50 10 JKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cn(CCOc2ccccc2)c2ccccc12 ZINC000027570526 556298175 /nfs/dbraw/zinc/29/81/75/556298175.db2.gz ZCHBHOFJQHOMNB-HAVVHWLPSA-N 0 2 451.482 5.227 50 10 JKCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc32)CC1 ZINC000019791839 556370983 /nfs/dbraw/zinc/37/09/83/556370983.db2.gz SKWPCHZOIFTJHT-UHFFFAOYSA-N 0 2 498.501 5.600 50 10 JKCALN CC(C)c1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3CCOCC3)c2oc1C(F)(F)F ZINC000019792857 556371408 /nfs/dbraw/zinc/37/14/08/556371408.db2.gz XFAPOIFYFUSGQY-UHFFFAOYSA-N 0 2 463.452 5.265 50 10 JKCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019793022 556371906 /nfs/dbraw/zinc/37/19/06/556371906.db2.gz NFUMCZIDIFZIKQ-CHWSQXEVSA-N 0 2 483.870 5.572 50 10 JKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C(C)C)cc3)C2=O)cc1 ZINC000008691608 562954161 /nfs/dbraw/zinc/95/41/61/562954161.db2.gz MOPAYGUOPSWAPQ-XIEYBQDHSA-N 0 2 471.557 5.124 50 10 JKCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)c1 ZINC000033926464 569637746 /nfs/dbraw/zinc/63/77/46/569637746.db2.gz PDIAPDGNSMDYLR-UUYOSTAYSA-N 0 2 495.362 6.696 50 10 JKCALN 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ZINC000101152595 569784735 /nfs/dbraw/zinc/78/47/35/569784735.db2.gz COOZWCGOLLPQAW-HAVVHWLPSA-N 0 2 454.555 5.832 50 10 JKCALN CCCCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)C[C@@H](C)CC2 ZINC000044827091 569839344 /nfs/dbraw/zinc/83/93/44/569839344.db2.gz OAMCJYOKHFDLJI-WLVMFVESSA-N 0 2 451.592 5.548 50 10 JKCALN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000248125576 570074834 /nfs/dbraw/zinc/07/48/34/570074834.db2.gz FRURLUHNWYGLDT-DVECYGJZSA-N 0 2 471.340 5.959 50 10 JKCALN