smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1 ZINC000008743156 132292480 /nfs/dbraw/zinc/29/24/80/132292480.db2.gz IMOCWIUPCKLPPU-XDHOZWIPSA-N 0 2 431.404 4.978 50 10 IJCALN COc1cccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000033420648 525764588 /nfs/dbraw/zinc/76/45/88/525764588.db2.gz FVXKEZZOPROEMR-JCMHNJIXSA-N 0 2 428.444 4.781 50 10 IJCALN CCc1ccccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)c1C ZINC000004106989 535916495 /nfs/dbraw/zinc/91/64/95/535916495.db2.gz ZUDCCUWEPMYATG-JWGURIENSA-N 0 2 441.531 4.885 50 10 IJCALN CC(=O)N(C)c1ccc(N=N[C@H]2C(C)=NN(c3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000100524747 557263355 /nfs/dbraw/zinc/26/33/55/557263355.db2.gz RCGVWGQVJPIYAA-VQERKYHCSA-N 0 2 432.509 4.668 50 10 IJCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013512475 132349087 /nfs/dbraw/zinc/34/90/87/132349087.db2.gz VAIRCRURMFELIG-UYRXBGFRSA-N 0 2 433.895 4.722 50 10 IJCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)ccc1N1CCCC1 ZINC000012393146 526089059 /nfs/dbraw/zinc/08/90/59/526089059.db2.gz HIEOQBQDZHHMLD-QINSGFPZSA-N 0 2 444.318 4.568 50 10 IJCALN Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1C ZINC000002685370 555798780 /nfs/dbraw/zinc/79/87/80/555798780.db2.gz OSWBIEMETBPYGH-UHFFFAOYSA-N 0 2 440.550 4.541 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000008741143 556206944 /nfs/dbraw/zinc/20/69/44/556206944.db2.gz MFTMURDZHULGMW-FYJGNVAPSA-N 0 2 433.895 4.927 50 10 IJCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(Cl)cc1Cl ZINC000017056180 556654635 /nfs/dbraw/zinc/65/46/35/556654635.db2.gz UOLLCFAPZDSDLM-MLPAPPSSSA-N 0 2 429.181 4.883 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000000843367 557810513 /nfs/dbraw/zinc/81/05/13/557810513.db2.gz JMDGRIKMFRFJJO-OEAKJJBVSA-N 0 2 427.504 4.890 50 10 IJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc(F)c4)c3C)C2=O)cc1 ZINC000032109639 568781459 /nfs/dbraw/zinc/78/14/59/568781459.db2.gz WRLPPQCQNBOMLP-CIAFOILYSA-N 0 2 433.439 4.749 50 10 IJCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC ZINC000015822007 568840062 /nfs/dbraw/zinc/84/00/62/568840062.db2.gz YEFVDCLKNNAPJL-NVNXTCNLSA-N 0 2 435.307 4.561 50 10 IJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1O ZINC000038170039 569462231 /nfs/dbraw/zinc/46/22/31/569462231.db2.gz YOOWGBRISIQJBG-GHXNOFRVSA-N 0 2 435.263 4.913 50 10 IJCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1 ZINC000009427715 132234364 /nfs/dbraw/zinc/23/43/64/132234364.db2.gz SGLXTYFFVRLTFK-PAJXCOJRSA-N 0 2 427.504 4.716 50 10 IJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000013551079 132349657 /nfs/dbraw/zinc/34/96/57/132349657.db2.gz ARHRKXOABDRJHG-GZTJUZNOSA-N 0 2 427.243 4.920 50 10 IJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000017045034 556654365 /nfs/dbraw/zinc/65/43/65/556654365.db2.gz ZDZJDRCPSRMRIC-UNOMPAQXSA-N 0 2 447.403 4.679 50 10 IJCALN COc1ccccc1N=N[C@H]1C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C ZINC000100525276 557263685 /nfs/dbraw/zinc/26/36/85/557263685.db2.gz VUMZSHQKPUDQCA-KGNHYALCSA-N 0 2 436.453 4.602 50 10 IJCALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1 ZINC000000657193 562918911 /nfs/dbraw/zinc/91/89/11/562918911.db2.gz HNEKPSVKTUSSRZ-UHFFFAOYSA-N 0 2 429.567 4.867 50 10 IJCALN Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000001168775 132238012 /nfs/dbraw/zinc/23/80/12/132238012.db2.gz QDOOIEIYDROOML-HAHDFKILSA-N 0 2 435.483 4.664 50 10 IJCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000008737892 132292304 /nfs/dbraw/zinc/29/23/04/132292304.db2.gz BVCGEJZBGDARKR-ACCUITESSA-N 0 2 448.435 4.953 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C)c1C ZINC000008914319 132297995 /nfs/dbraw/zinc/29/79/95/132297995.db2.gz UOMVZQOOGRRXFU-FYJGNVAPSA-N 0 2 431.467 4.721 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009191425 132308009 /nfs/dbraw/zinc/30/80/09/132308009.db2.gz WTAXSXDEXXXSRF-MOSHPQCFSA-N 0 2 433.895 4.722 50 10 IJCALN CC(=O)Oc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000033926489 556733508 /nfs/dbraw/zinc/73/35/08/556733508.db2.gz XPZPKSDACQJDFZ-HMAPJEAMSA-N 0 2 443.459 4.526 50 10 IJCALN O=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000000841397 557682375 /nfs/dbraw/zinc/68/23/75/557682375.db2.gz FTEQXEQNEJHHPL-FYJGNVAPSA-N 0 2 438.405 4.746 50 10 IJCALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000019791510 569329243 /nfs/dbraw/zinc/32/92/43/569329243.db2.gz LDOTWLNPIAORCR-UHFFFAOYSA-N 0 2 439.817 4.670 50 10 biogenic IJCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000002306862 132251647 /nfs/dbraw/zinc/25/16/47/132251647.db2.gz VQVYPRIGZUHKFF-NDENLUEZSA-N 0 2 437.858 4.553 50 10 IJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4[nH]c3-c3ccccc3)C2=O)cc1 ZINC000009129325 132305568 /nfs/dbraw/zinc/30/55/68/132305568.db2.gz GEIZDRSYOHHSOM-RCCKNPSSSA-N 0 2 437.455 4.510 50 10 IJCALN COc1ccc(OC)c(S(=O)(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1 ZINC000028248642 556446976 /nfs/dbraw/zinc/44/69/76/556446976.db2.gz COESUHKLLBOINE-UHFFFAOYSA-N 0 2 445.349 4.935 50 10 IJCALN CC(=O)N(C)c1ccc(N=N[C@H]2C(C)=NN(c3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000252626620 569203442 /nfs/dbraw/zinc/20/34/42/569203442.db2.gz RCGVWGQVJPIYAA-FQEVSTJZSA-N 0 2 432.509 4.668 50 10 IJCALN Cc1[nH]c2ccccc2c1-c1csc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1 ZINC000009506773 569541844 /nfs/dbraw/zinc/54/18/44/569541844.db2.gz MUUPGXALGNQZTE-UHFFFAOYSA-N 0 2 428.495 4.617 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000002306714 132251594 /nfs/dbraw/zinc/25/15/94/132251594.db2.gz ABASRYLJKVJDIQ-BUVRLJJBSA-N 0 2 449.510 4.973 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)C2=O)c1 ZINC000004209075 132270964 /nfs/dbraw/zinc/27/09/64/132270964.db2.gz XLRHQLKYCVBGLT-OEAKJJBVSA-N 0 2 444.462 4.688 50 10 IJCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000013570243 132350667 /nfs/dbraw/zinc/35/06/67/132350667.db2.gz BWTAMKFYHAMGSE-XQNSMLJCSA-N 0 2 449.510 4.918 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1 ZINC000009428282 536184048 /nfs/dbraw/zinc/18/40/48/536184048.db2.gz DFCHLBOJKGJLRH-HAHDFKILSA-N 0 2 427.504 4.631 50 10 IJCALN COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000008834459 536633541 /nfs/dbraw/zinc/63/35/41/536633541.db2.gz ZNLCFIFTQAUNAZ-RIYZIHGNSA-N 0 2 449.688 4.926 50 10 IJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cc(C)cc(C)c4)c3C)C2=O)cc1 ZINC000008914555 536658200 /nfs/dbraw/zinc/65/82/00/536658200.db2.gz RPMZZHATNUBMQA-OEAKJJBVSA-N 0 2 443.503 4.590 50 10 IJCALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1-c1ccccc1Cl ZINC000019791515 556915288 /nfs/dbraw/zinc/91/52/88/556915288.db2.gz ADJJEQLHBFTACL-UHFFFAOYSA-N 0 2 439.817 4.670 50 10 biogenic IJCALN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000001155075 132237803 /nfs/dbraw/zinc/23/78/03/132237803.db2.gz NGDAMMOUBBFTKW-CLXYIWAZSA-N 0 2 426.900 4.801 50 10 IJCALN Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000002232906 132249609 /nfs/dbraw/zinc/24/96/09/132249609.db2.gz XVAXPALMLZIHRB-HAHDFKILSA-N 0 2 435.483 4.664 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1 ZINC000002293113 132251437 /nfs/dbraw/zinc/25/14/37/132251437.db2.gz BZFLILPDUCCHRS-XDHOZWIPSA-N 0 2 431.404 4.978 50 10 IJCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2)cc1 ZINC000009762469 132328461 /nfs/dbraw/zinc/32/84/61/132328461.db2.gz LXFVMACKSLLPDY-XSFVSMFZSA-N 0 2 447.288 4.783 50 10 IJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000013553062 132349813 /nfs/dbraw/zinc/34/98/13/132349813.db2.gz WCECZPPCRFVFPZ-RGVLZGJSSA-N 0 2 437.858 4.553 50 10 IJCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000015723344 521036479 /nfs/dbraw/zinc/03/64/79/521036479.db2.gz SVDFVBJFWZLLGQ-AQTBWJFISA-N 0 2 447.403 4.760 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000001149951 536184307 /nfs/dbraw/zinc/18/43/07/536184307.db2.gz BIEXCSWLGYEKSI-DEDYPNTBSA-N 0 2 433.895 4.668 50 10 IJCALN O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1 ZINC000000793993 555557704 /nfs/dbraw/zinc/55/77/04/555557704.db2.gz ZERAQHWOQSYHGE-UHFFFAOYSA-N 0 2 430.338 4.568 50 10 IJCALN CC[C@@H](C)n1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000017250183 557042453 /nfs/dbraw/zinc/04/24/53/557042453.db2.gz MUWYVJYOMIBAQC-FNHQQPGVSA-N 0 2 431.448 4.848 50 10 IJCALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015855811 568845188 /nfs/dbraw/zinc/84/51/88/568845188.db2.gz FDDYQNONOQADPL-RKJCFWPUSA-N 0 2 431.304 4.561 50 10 IJCALN CC(=O)N(C)c1ccc(N=N[C@@H]2C(C)=NN(c3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000252626621 569203438 /nfs/dbraw/zinc/20/34/38/569203438.db2.gz RCGVWGQVJPIYAA-HXUWFJFHSA-N 0 2 432.509 4.668 50 10 IJCALN CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000096580731 569401692 /nfs/dbraw/zinc/40/16/92/569401692.db2.gz WSFIJZUISOLXKL-WJDWOHSUSA-N 0 2 437.839 4.505 50 10 IJCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000001184710 132238866 /nfs/dbraw/zinc/23/88/66/132238866.db2.gz JEJMBQUOEHYKKD-MOSHPQCFSA-N 0 2 432.863 4.585 50 10 IJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000013371867 132346891 /nfs/dbraw/zinc/34/68/91/132346891.db2.gz CQQBRVAXZPINFY-UDWIEESQSA-N 0 2 437.858 4.553 50 10 IJCALN CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000001133527 521763723 /nfs/dbraw/zinc/76/37/23/521763723.db2.gz FBJXYPDPVXJRRY-LZNAANCOSA-N 0 2 426.900 4.801 50 10 IJCALN CCc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1C ZINC000001153538 535857380 /nfs/dbraw/zinc/85/73/80/535857380.db2.gz LLMKJRBDEAVCTE-HZHRSRAPSA-N 0 2 441.531 4.940 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 ZINC000009461593 536184391 /nfs/dbraw/zinc/18/43/91/536184391.db2.gz GQEWULKGQFNCIO-HMAPJEAMSA-N 0 2 447.922 4.976 50 10 IJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009185834 132227426 /nfs/dbraw/zinc/22/74/26/132227426.db2.gz VVCFZZGYVOTAFE-HAHDFKILSA-N 0 2 435.483 4.664 50 10 IJCALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)o2)cc1 ZINC000008743709 132292503 /nfs/dbraw/zinc/29/25/03/132292503.db2.gz JXLRDSMPVCTREQ-XSFVSMFZSA-N 0 2 444.443 4.938 50 10 IJCALN Cc1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000008742959 132292514 /nfs/dbraw/zinc/29/25/14/132292514.db2.gz YOJBIXLULCOFGX-RCCKNPSSSA-N 0 2 433.439 4.521 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000008990089 132299572 /nfs/dbraw/zinc/29/95/72/132299572.db2.gz WDODQDZTFFPLFT-OEAKJJBVSA-N 0 2 427.504 4.686 50 10 IJCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(C4CCCCC4)c3C)C2=O)cc1 ZINC000013553040 132349807 /nfs/dbraw/zinc/34/98/07/132349807.db2.gz SBTXAVVRANETQA-PXLXIMEGSA-N 0 2 435.524 4.675 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1 ZINC000008768312 536183841 /nfs/dbraw/zinc/18/38/41/536183841.db2.gz AGMFPKZQNRUFSU-HAVVHWLPSA-N 0 2 443.503 4.945 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1C ZINC000017045979 556654419 /nfs/dbraw/zinc/65/44/19/556654419.db2.gz SJUXJWFFNMLFMB-UDWIEESQSA-N 0 2 445.431 4.651 50 10 IJCALN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=N)S1 ZINC000015837854 556986152 /nfs/dbraw/zinc/98/61/52/556986152.db2.gz QYKZXYURCNJAKO-NBUXHNBQSA-N 0 2 431.304 4.675 50 10 IJCALN COc1ccc([C@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000020032771 569332662 /nfs/dbraw/zinc/33/26/62/569332662.db2.gz BWDPGOIBGARJQY-NRFANRHFSA-N 0 2 435.480 4.643 50 10 IJCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000009014131 132300812 /nfs/dbraw/zinc/30/08/12/132300812.db2.gz JAXBRAZJGOJZII-UYRXBGFRSA-N 0 2 449.894 4.627 50 10 IJCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(-c2ccccc2)o1 ZINC000009763103 132328468 /nfs/dbraw/zinc/32/84/68/132328468.db2.gz ZANZUWUHOCITGO-SDNWHVSQSA-N 0 2 427.243 4.920 50 10 IJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000001056659 524533082 /nfs/dbraw/zinc/53/30/82/524533082.db2.gz VVCFZZGYVOTAFE-HZHRSRAPSA-N 0 2 435.483 4.664 50 10 biogenic IJCALN CCOc1cc(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(C)C ZINC000001151096 555656436 /nfs/dbraw/zinc/65/64/36/555656436.db2.gz MCPTXVBFMIPMAH-XDHOZWIPSA-N 0 2 426.900 4.837 50 10 IJCALN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)cc1C ZINC000019793916 556915955 /nfs/dbraw/zinc/91/59/55/556915955.db2.gz RWRMAYUDBPXOPN-UHFFFAOYSA-N 0 2 449.425 4.759 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000033343267 557121836 /nfs/dbraw/zinc/12/18/36/557121836.db2.gz HYXPAUWATJGMRN-HMAPJEAMSA-N 0 2 446.482 4.806 50 10 IJCALN CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000101077917 557226628 /nfs/dbraw/zinc/22/66/28/557226628.db2.gz QLWXOCGCZJNZLA-ZROIWOOFSA-N 0 2 435.665 4.729 50 10 IJCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(OCc2ccccc2)cc1 ZINC000016156316 557471752 /nfs/dbraw/zinc/47/17/52/557471752.db2.gz WNXLOHNYKSMDHN-KGENOOAVSA-N 0 2 443.415 4.681 50 10 IJCALN COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCCC(C)C ZINC000006134681 568845071 /nfs/dbraw/zinc/84/50/71/568845071.db2.gz RRHBZWPSQJPBJK-MHWRWJLKSA-N 0 2 449.334 4.888 50 10 IJCALN Cc1ccc(COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000009730954 569564500 /nfs/dbraw/zinc/56/45/00/569564500.db2.gz SNJOTXRIMNDDEA-HMAPJEAMSA-N 0 2 446.890 4.894 50 10 IJCALN Cc1cc(N2CCCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2Cl)C1=O ZINC000001151571 132237643 /nfs/dbraw/zinc/23/76/43/132237643.db2.gz VJLWOUUSNKLGRQ-GZTJUZNOSA-N 0 2 444.318 4.568 50 10 IJCALN CCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000010060009 132334464 /nfs/dbraw/zinc/33/44/64/132334464.db2.gz OWRZZQULFHBUEI-LDADJPATSA-N 0 2 442.899 4.584 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C2=O)cc1 ZINC000001163778 536184125 /nfs/dbraw/zinc/18/41/25/536184125.db2.gz NQOPDRWUFLTGMG-XQNSMLJCSA-N 0 2 440.499 4.803 50 10 IJCALN CC1=NN(c2ccc(Br)cc2C)C(=O)C1C=Nc1c2nsnc2ccc1C ZINC000020036811 556970514 /nfs/dbraw/zinc/97/05/14/556970514.db2.gz NBASFPFJZRBMCQ-ZROIWOOFSA-N 0 2 442.342 4.789 50 10 IJCALN COc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000033351312 557334158 /nfs/dbraw/zinc/33/41/58/557334158.db2.gz NMOFCIWDYOVBCX-FYJGNVAPSA-N 0 2 433.439 4.749 50 10 IJCALN O=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000000841400 557682591 /nfs/dbraw/zinc/68/25/91/557682591.db2.gz FTEQXEQNEJHHPL-BKUYFWCQSA-N 0 2 438.405 4.746 50 10 IJCALN CC(C)CSc1nc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000096363681 569397746 /nfs/dbraw/zinc/39/77/46/569397746.db2.gz URICROOKGYCUGB-UHFFFAOYSA-N 0 2 436.609 4.850 50 10 IJCALN COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000038159769 569462219 /nfs/dbraw/zinc/46/22/19/569462219.db2.gz JODRDKBCLDAVRH-AQTBWJFISA-N 0 2 439.427 4.614 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000001147018 132237388 /nfs/dbraw/zinc/23/73/88/132237388.db2.gz XCHCERGUZKNZAA-DEDYPNTBSA-N 0 2 430.420 4.509 50 10 IJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000002993304 132260302 /nfs/dbraw/zinc/26/03/02/132260302.db2.gz FPFJVOBPCFMWHT-LDADJPATSA-N 0 2 436.811 4.546 50 10 IJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000009185831 132307663 /nfs/dbraw/zinc/30/76/63/132307663.db2.gz GZCOYOFBBXCWSW-JCMHNJIXSA-N 0 2 435.483 4.664 50 10 IJCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013616192 132351904 /nfs/dbraw/zinc/35/19/04/132351904.db2.gz ZPGHSNHXZZZPFK-BKUYFWCQSA-N 0 2 433.895 4.722 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(F)cc3)C2=O)cc1 ZINC000022310499 523962727 /nfs/dbraw/zinc/96/27/27/523962727.db2.gz OILVBQIHJVFTEW-JCMHNJIXSA-N 0 2 444.462 4.634 50 10 IJCALN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000016677482 526941390 /nfs/dbraw/zinc/94/13/90/526941390.db2.gz VEDVWEPQEGSNAP-AUWJEWJLSA-N 0 2 426.397 4.725 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1 ZINC000017058830 556654665 /nfs/dbraw/zinc/65/46/65/556654665.db2.gz WUWYGDIQZHKYMH-HAVVHWLPSA-N 0 2 443.503 4.945 50 10 IJCALN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000019793119 556915545 /nfs/dbraw/zinc/91/55/45/556915545.db2.gz VFDSCEPCEVTQFR-UHFFFAOYSA-N 0 2 449.425 4.759 50 10 IJCALN COc1ccc([C@@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000020032766 569332593 /nfs/dbraw/zinc/33/25/93/569332593.db2.gz BWDPGOIBGARJQY-OAQYLSRUSA-N 0 2 435.480 4.643 50 10 IJCALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 ZINC000009224045 569513094 /nfs/dbraw/zinc/51/30/94/569513094.db2.gz VTPHUZQEJXVUAL-UHFFFAOYSA-N 0 2 442.349 4.876 50 10 IJCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000009168631 132227102 /nfs/dbraw/zinc/22/71/02/132227102.db2.gz GVBGJLTXNJHFKR-XSFVSMFZSA-N 0 2 432.863 4.585 50 10 IJCALN CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000001155077 132237842 /nfs/dbraw/zinc/23/78/42/132237842.db2.gz NGDAMMOUBBFTKW-LZNAANCOSA-N 0 2 426.900 4.801 50 10 IJCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2c3ccccc3[nH]c2-c2ccccc2)C1=O ZINC000002370616 132253114 /nfs/dbraw/zinc/25/31/14/132253114.db2.gz UWJGGROIEUUBDJ-XDJHFCHBSA-N 0 2 437.455 4.714 50 10 IJCALN CCCn1cc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000002374365 132253355 /nfs/dbraw/zinc/25/33/55/132253355.db2.gz OFCITAFDQQXRNO-WOJGMQOQSA-N 0 2 441.409 4.941 50 10 IJCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(Br)cc1 ZINC000009045571 132301223 /nfs/dbraw/zinc/30/12/23/132301223.db2.gz GGOAEKREPFNFQG-ZSOIEALJSA-N 0 2 439.187 4.975 50 10 IJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cc1C ZINC000013569448 132350640 /nfs/dbraw/zinc/35/06/40/132350640.db2.gz FODMUVIYXYIFAN-FYJGNVAPSA-N 0 2 431.467 4.516 50 10 IJCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000012285192 522036568 /nfs/dbraw/zinc/03/65/68/522036568.db2.gz QJVJQIMFLLKVTC-LWHXSLQUSA-N 0 2 433.291 4.879 50 10 IJCALN Cc1cc(-c2ccc(/C=C3\C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000033406154 526039471 /nfs/dbraw/zinc/03/94/71/526039471.db2.gz OOPIEWKXPZBABX-WOJGMQOQSA-N 0 2 437.839 4.586 50 10 IJCALN CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001153447 535615348 /nfs/dbraw/zinc/61/53/48/535615348.db2.gz MXKFVVAUJDGKLK-NGWPFTMJSA-N 0 2 442.899 4.501 50 10 IJCALN COc1ccccc1[C@@H](NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000016225508 556575504 /nfs/dbraw/zinc/57/55/04/556575504.db2.gz SYSRZIFLYNKDGZ-OAQYLSRUSA-N 0 2 435.480 4.643 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C2=O)cc1 ZINC000016212538 557471144 /nfs/dbraw/zinc/47/11/44/557471144.db2.gz NQOPDRWUFLTGMG-KQWNVCNZSA-N 0 2 440.499 4.803 50 10 IJCALN CCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016156278 557471724 /nfs/dbraw/zinc/47/17/24/557471724.db2.gz UUOBATJTLOWNCR-LFIBNONCSA-N 0 2 429.816 4.544 50 10 IJCALN CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000109112632 557545613 /nfs/dbraw/zinc/54/56/13/557545613.db2.gz QLWXOCGCZJNZLA-NTEUORMPSA-N 0 2 435.665 4.729 50 10 IJCALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000009076180 132226662 /nfs/dbraw/zinc/22/66/62/132226662.db2.gz UKKOCLCVSMHBQT-UYRXBGFRSA-N 0 2 448.406 4.769 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000000831371 132231397 /nfs/dbraw/zinc/23/13/97/132231397.db2.gz LESAPTXRFFKDQO-HZHRSRAPSA-N 0 2 435.483 4.664 50 10 IJCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000000853251 132231734 /nfs/dbraw/zinc/23/17/34/132231734.db2.gz CQQBRVAXZPINFY-NDENLUEZSA-N 0 2 437.858 4.553 50 10 IJCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1 ZINC000009427713 132234314 /nfs/dbraw/zinc/23/43/14/132234314.db2.gz SGLXTYFFVRLTFK-MPGAHLTBSA-N 0 2 427.504 4.716 50 10 IJCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2=O)ccc1Br ZINC000001211885 132239822 /nfs/dbraw/zinc/23/98/22/132239822.db2.gz PKLPIRIZQONDCC-SFQUDFHCSA-N 0 2 441.325 4.721 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)c1 ZINC000002228254 132249389 /nfs/dbraw/zinc/24/93/89/132249389.db2.gz RWQVRHAXALQHIN-LDADJPATSA-N 0 2 431.404 4.978 50 10 IJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)c1 ZINC000009477738 132319103 /nfs/dbraw/zinc/31/91/03/132319103.db2.gz KNBVFKYFERGHOR-IWIPYMOSSA-N 0 2 449.510 4.973 50 10 IJCALN CC(C)(C)c1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(C(C)(C)C)c1O ZINC000001092510 518990906 /nfs/dbraw/zinc/99/09/06/518990906.db2.gz KWWIYHYUHFFYGF-BOPFTXTBSA-N 0 2 438.499 4.793 50 10 IJCALN COc1ccc(NC(=S)NN=c2nnc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 ZINC000000642505 555519011 /nfs/dbraw/zinc/51/90/11/555519011.db2.gz ZJJJWMQMKJRPED-UHFFFAOYSA-N 0 2 428.521 4.528 50 10 IJCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(C4CCCCC4)c3C)C2=O)cc1 ZINC000009311136 556279237 /nfs/dbraw/zinc/27/92/37/556279237.db2.gz SBTXAVVRANETQA-JCMHNJIXSA-N 0 2 435.524 4.675 50 10 IJCALN Cc1cccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4ccccc4C)C3=O)c3ccccc32)c1 ZINC000001161607 132238059 /nfs/dbraw/zinc/23/80/59/132238059.db2.gz ACFOULJHDBVAGU-HZHRSRAPSA-N 0 2 449.510 4.973 50 10 IJCALN Cc1ccc(COc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000013940934 132355451 /nfs/dbraw/zinc/35/54/51/132355451.db2.gz KFWPNBSSUKYBMV-KGENOOAVSA-N 0 2 446.890 4.894 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009355090 524926774 /nfs/dbraw/zinc/92/67/74/524926774.db2.gz ABASRYLJKVJDIQ-IWIPYMOSSA-N 0 2 449.510 4.973 50 10 IJCALN COc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1C ZINC000009076285 536977968 /nfs/dbraw/zinc/97/79/68/536977968.db2.gz WRHAARRKNWIDDW-UYRXBGFRSA-N 0 2 433.439 4.749 50 10 IJCALN O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc2nsnc21 ZINC000001038755 555609060 /nfs/dbraw/zinc/60/90/60/555609060.db2.gz PXGBGPDFFQASKO-UHFFFAOYSA-N 0 2 427.351 4.530 50 10 IJCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@@H](Cc3ccccc3)C(=O)[O-])c2oc1=O ZINC000011866848 556667055 /nfs/dbraw/zinc/66/70/55/556667055.db2.gz TVDWNRALLFXSKS-QFIPXVFZSA-N 0 2 437.536 4.715 50 10 IJCALN Cc1cccc(Cn2cccc2C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000017196344 556672677 /nfs/dbraw/zinc/67/26/77/556672677.db2.gz ROARASISQAGPPM-UDWIEESQSA-N 0 2 433.895 4.677 50 10 IJCALN CSc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000033248283 556889792 /nfs/dbraw/zinc/88/97/92/556889792.db2.gz NYYOLJMVBBWTJA-GDNBJRDFSA-N 0 2 431.311 4.986 50 10 IJCALN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1=O ZINC000016156479 557471661 /nfs/dbraw/zinc/47/16/61/557471661.db2.gz KOCINMBXELVJJP-KGENOOAVSA-N 0 2 446.890 4.894 50 10 IJCALN O=C([O-])COc1ccccc1[C@@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000008685285 562962483 /nfs/dbraw/zinc/96/24/83/562962483.db2.gz VMEDTSNKTYMQLG-OAQYLSRUSA-N 0 2 435.867 4.654 50 10 IJCALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000016609545 568925764 /nfs/dbraw/zinc/92/57/64/568925764.db2.gz YCWQPDQXSKAMEP-OKILXGFUSA-N 0 2 433.426 4.794 50 10 IJCALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000016609545 568925766 /nfs/dbraw/zinc/92/57/66/568925766.db2.gz YCWQPDQXSKAMEP-OKILXGFUSA-N 0 2 433.426 4.794 50 10 IJCALN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)o1 ZINC000020238565 569357611 /nfs/dbraw/zinc/35/76/11/569357611.db2.gz FWYBXGCKGBNNMU-WQRHYEAKSA-N 0 2 435.367 4.809 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c(C)c1 ZINC000009375612 132233787 /nfs/dbraw/zinc/23/37/87/132233787.db2.gz XWYYULGPMNYVKI-HAHDFKILSA-N 0 2 449.510 4.973 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009456263 132318104 /nfs/dbraw/zinc/31/81/04/132318104.db2.gz GACJHUPBKZNYDA-XKZIYDEJSA-N 0 2 431.467 4.516 50 10 IJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1 ZINC000009762118 132328437 /nfs/dbraw/zinc/32/84/37/132328437.db2.gz MWGDRBLORNHATC-STZFKDTASA-N 0 2 432.863 4.585 50 10 IJCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4[nH]c3-c3ccccc3)C2=O)c1 ZINC000017027406 556653635 /nfs/dbraw/zinc/65/36/35/556653635.db2.gz GLKIDTGNOKFVLJ-RCCKNPSSSA-N 0 2 437.455 4.714 50 10 IJCALN COc1ccccc1N=N[C@@H]1C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C ZINC000100525278 557263706 /nfs/dbraw/zinc/26/37/06/557263706.db2.gz VUMZSHQKPUDQCA-CCWVLBSLSA-N 0 2 436.453 4.602 50 10 IJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000106670196 557531075 /nfs/dbraw/zinc/53/10/75/557531075.db2.gz NTRBABGKYGPGTQ-HYARGMPZSA-N 0 2 435.483 4.797 50 10 IJCALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019792792 569329363 /nfs/dbraw/zinc/32/93/63/569329363.db2.gz YCWQPDQXSKAMEP-ZIAGYGMSSA-N 0 2 433.426 4.794 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000001213758 132240085 /nfs/dbraw/zinc/24/00/85/132240085.db2.gz SFFZGOOTOGPFSM-LDADJPATSA-N 0 2 431.404 4.978 50 10 IJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1Cl ZINC000002213795 132249054 /nfs/dbraw/zinc/24/90/54/132249054.db2.gz GHRWDVWXSMXUQV-LDADJPATSA-N 0 2 435.867 4.705 50 10 IJCALN Cc1cccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000008767850 132293723 /nfs/dbraw/zinc/29/37/23/132293723.db2.gz WJWPMUCYGWEVSM-RCCKNPSSSA-N 0 2 433.439 4.521 50 10 IJCALN Cc1ccc(COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000008993807 132300031 /nfs/dbraw/zinc/30/00/31/132300031.db2.gz OCRQNPSKNFOTPW-HMAPJEAMSA-N 0 2 446.890 4.894 50 10 IJCALN CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1 ZINC000002685397 555798817 /nfs/dbraw/zinc/79/88/17/555798817.db2.gz MFEOAVQPFYZKIH-UHFFFAOYSA-N 0 2 440.550 4.739 50 10 IJCALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000100501029 557262368 /nfs/dbraw/zinc/26/23/68/557262368.db2.gz FETWZXOUMJVCKK-MOSHPQCFSA-N 0 2 441.874 4.834 50 10 IJCALN CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000101346638 557279733 /nfs/dbraw/zinc/27/97/33/557279733.db2.gz WGRFRHYEGLCMMA-ZROIWOOFSA-N 0 2 435.665 4.729 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1C ZINC000015799521 557464138 /nfs/dbraw/zinc/46/41/38/557464138.db2.gz RIJNKDOQMXZDEB-PDGQHHTCSA-N 0 2 431.404 4.978 50 10 IJCALN CCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238520 569357593 /nfs/dbraw/zinc/35/75/93/569357593.db2.gz XAMLNAKRSUBVCH-PDGQHHTCSA-N 0 2 447.403 4.760 50 10 IJCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Br)c2)o1 ZINC000002901056 569424589 /nfs/dbraw/zinc/42/45/89/569424589.db2.gz LHNLKPLVQNWGME-BOPFTXTBSA-N 0 2 443.684 4.824 50 10 IJCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000002393581 132253512 /nfs/dbraw/zinc/25/35/12/132253512.db2.gz CXJWZWOLHGIMRP-UCQKPKSFSA-N 0 2 427.504 4.686 50 10 IJCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000016671960 556621927 /nfs/dbraw/zinc/62/19/27/556621927.db2.gz CGHOWXZPGKBUGQ-KQWNVCNZSA-N 0 2 446.532 4.514 50 10 IJCALN Cc1ccc(COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2)cc1 ZINC000022276422 557190309 /nfs/dbraw/zinc/19/03/09/557190309.db2.gz KPNAINMBUBJDKX-IWIPYMOSSA-N 0 2 440.499 4.857 50 10 IJCALN COc1ccc(Cl)cc1-n1cccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000020210239 569356184 /nfs/dbraw/zinc/35/61/84/569356184.db2.gz XSXVNAPJRPOGOX-ATVHPVEESA-N 0 2 439.830 4.785 50 10 IJCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1c(Cl)cccc1Cl ZINC000002277537 132251008 /nfs/dbraw/zinc/25/10/08/132251008.db2.gz YHSJWPONUAZVJV-XYOKQWHBSA-N 0 2 429.181 4.679 50 10 IJCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000012285191 522426292 /nfs/dbraw/zinc/42/62/92/522426292.db2.gz QJVJQIMFLLKVTC-SHLUWWQESA-N 0 2 433.291 4.879 50 10 IJCALN COc1ccccc1[C@H](NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000016225509 556575492 /nfs/dbraw/zinc/57/54/92/556575492.db2.gz SYSRZIFLYNKDGZ-NRFANRHFSA-N 0 2 435.480 4.643 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009075801 132302045 /nfs/dbraw/zinc/30/20/45/132302045.db2.gz BQVAAFIAQUBTKY-IWIPYMOSSA-N 0 2 449.510 4.973 50 10 IJCALN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000015722963 523126199 /nfs/dbraw/zinc/12/61/99/523126199.db2.gz HGOGYWAEMZQSRU-WQRHYEAKSA-N 0 2 447.403 4.679 50 10 IJCALN CCc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1C ZINC000013801734 535916338 /nfs/dbraw/zinc/91/63/38/535916338.db2.gz WDMBHTSJBNXSMJ-JCMHNJIXSA-N 0 2 427.504 4.836 50 10 IJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC ZINC000016688372 556626410 /nfs/dbraw/zinc/62/64/10/556626410.db2.gz VTJJNKUGWMTSCH-MHWRWJLKSA-N 0 2 428.872 4.953 50 10 IJCALN CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1C=Nc1cccc2nsnc21 ZINC000101346849 557279852 /nfs/dbraw/zinc/27/98/52/557279852.db2.gz CIIXHKFXLWYRTQ-LCYFTJDESA-N 0 2 442.342 4.789 50 10 IJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 ZINC000001200955 132239398 /nfs/dbraw/zinc/23/93/98/132239398.db2.gz LVTHTCJJKUQDAE-UNOMPAQXSA-N 0 2 447.403 4.679 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000004209039 132271027 /nfs/dbraw/zinc/27/10/27/132271027.db2.gz GMHIBRDKYUOQGV-HZHRSRAPSA-N 0 2 426.472 4.549 50 10 IJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000009271746 132312136 /nfs/dbraw/zinc/31/21/36/132312136.db2.gz ADONLWIVXQRCAE-PDGQHHTCSA-N 0 2 444.403 4.597 50 10 IJCALN Cc1ccccc1COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000013893008 132355178 /nfs/dbraw/zinc/35/51/78/132355178.db2.gz LHZKMIHMUYRLPJ-HMAPJEAMSA-N 0 2 446.890 4.894 50 10 IJCALN CCOc1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1 ZINC000020210227 520838023 /nfs/dbraw/zinc/83/80/23/520838023.db2.gz HFWGCUJYZILZAT-JWGURIENSA-N 0 2 429.476 4.945 50 10 IJCALN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000001133525 522261255 /nfs/dbraw/zinc/26/12/55/522261255.db2.gz FBJXYPDPVXJRRY-CLXYIWAZSA-N 0 2 426.900 4.801 50 10 IJCALN Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000015659718 556541471 /nfs/dbraw/zinc/54/14/71/556541471.db2.gz BEVJIZIVAVBQIP-WQRHYEAKSA-N 0 2 437.839 4.586 50 10 IJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000100535564 557420706 /nfs/dbraw/zinc/42/07/06/557420706.db2.gz NTRBABGKYGPGTQ-HMAPJEAMSA-N 0 2 435.483 4.797 50 10 IJCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2cccc(Br)c2)o1 ZINC000001215351 568739727 /nfs/dbraw/zinc/73/97/27/568739727.db2.gz BFALLFKMZIWRHO-BOPFTXTBSA-N 0 2 443.684 4.824 50 10 IJCALN COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000002050704 132247654 /nfs/dbraw/zinc/24/76/54/132247654.db2.gz JODRDKBCLDAVRH-QGOAFFKASA-N 0 2 439.427 4.614 50 10 IJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000006280472 132276951 /nfs/dbraw/zinc/27/69/51/132276951.db2.gz XTKKHEKAHJHCMP-LPYMAVHISA-N 0 2 431.467 4.516 50 10 IJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000013080834 132344084 /nfs/dbraw/zinc/34/40/84/132344084.db2.gz ADONLWIVXQRCAE-LDADJPATSA-N 0 2 444.403 4.597 50 10 IJCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000013662027 132352633 /nfs/dbraw/zinc/35/26/33/132352633.db2.gz DOZDBANFTNHLQM-BKUYFWCQSA-N 0 2 431.467 4.516 50 10 IJCALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000022589675 520880548 /nfs/dbraw/zinc/88/05/48/520880548.db2.gz XDEDWBSZPTVWPY-QGOAFFKASA-N 0 2 442.313 4.802 50 10 IJCALN Cc1cc(C)cc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000017057541 556654696 /nfs/dbraw/zinc/65/46/96/556654696.db2.gz PGIHVPITRBIZCB-PXLXIMEGSA-N 0 2 447.466 4.830 50 10 IJCALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019792793 569329461 /nfs/dbraw/zinc/32/94/61/569329461.db2.gz YCWQPDQXSKAMEP-KBPBESRZSA-N 0 2 433.426 4.794 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009424051 569533025 /nfs/dbraw/zinc/53/30/25/569533025.db2.gz OGODDNYDZUKBDN-BKUYFWCQSA-N 0 2 433.895 4.722 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000009730802 569564503 /nfs/dbraw/zinc/56/45/03/569564503.db2.gz OAJLYOOKAMETJU-UDWIEESQSA-N 0 2 433.895 4.722 50 10 IJCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002335130 132252428 /nfs/dbraw/zinc/25/24/28/132252428.db2.gz FOWFAOLDYUFQRM-XSFVSMFZSA-N 0 2 425.419 4.845 50 10 IJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1 ZINC000013785879 132354515 /nfs/dbraw/zinc/35/45/15/132354515.db2.gz CZKCSHNWDVDXLK-XDHOZWIPSA-N 0 2 444.403 4.597 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4F)cc3)C2=O)cc1 ZINC000022358256 523963252 /nfs/dbraw/zinc/96/32/52/523963252.db2.gz KTARCLURIDYOMG-JCMHNJIXSA-N 0 2 444.462 4.634 50 10 IJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000012463914 526091731 /nfs/dbraw/zinc/09/17/31/526091731.db2.gz ULYZTAUQONSNIY-DEDYPNTBSA-N 0 2 425.916 4.930 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1C ZINC000017044634 556654083 /nfs/dbraw/zinc/65/40/83/556654083.db2.gz YBMHZNCDKVHKCP-UDWIEESQSA-N 0 2 445.431 4.651 50 10 IJCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCCC(C)C ZINC000033923886 556732283 /nfs/dbraw/zinc/73/22/83/556732283.db2.gz RRHBZWPSQJPBJK-YBEGLDIGSA-N 0 2 449.334 4.888 50 10 IJCALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc(-c2ccccc2)cs1 ZINC000003231178 569442315 /nfs/dbraw/zinc/44/23/15/569442315.db2.gz NQOZWDQRZRKPCD-UHFFFAOYSA-N 0 2 439.356 4.772 50 10 IJCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2=O)ccc1Br ZINC000006768516 132278841 /nfs/dbraw/zinc/27/88/41/132278841.db2.gz PKLPIRIZQONDCC-ATVHPVEESA-N 0 2 441.325 4.721 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000008990085 132299566 /nfs/dbraw/zinc/29/95/66/132299566.db2.gz MFTMURDZHULGMW-BKUYFWCQSA-N 0 2 433.895 4.722 50 10 IJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1C ZINC000001085320 524924487 /nfs/dbraw/zinc/92/44/87/524924487.db2.gz YAAXUHJNAMBOHV-XDHOZWIPSA-N 0 2 431.404 4.978 50 10 IJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000001138157 527045792 /nfs/dbraw/zinc/04/57/92/527045792.db2.gz YNMZZAMOCHSLDF-LDADJPATSA-N 0 2 436.811 4.546 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000001151191 555656347 /nfs/dbraw/zinc/65/63/47/555656347.db2.gz KUDVSUIGRBEONH-DEDYPNTBSA-N 0 2 430.420 4.509 50 10 IJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(OC)cc3)N=C1C)CCCC2 ZINC000101113111 557256205 /nfs/dbraw/zinc/25/62/05/557256205.db2.gz PGBFBJWRSSODBZ-QGOAFFKASA-N 0 2 439.537 4.531 50 10 IJCALN O=C([O-])COc1ccccc1[C@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000008685283 562962423 /nfs/dbraw/zinc/96/24/23/562962423.db2.gz VMEDTSNKTYMQLG-NRFANRHFSA-N 0 2 435.867 4.654 50 10 IJCALN O=S(=O)(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(F)cc1Br ZINC000170643615 569186395 /nfs/dbraw/zinc/18/63/95/569186395.db2.gz WTNGGYAWVOMTND-UHFFFAOYSA-N 0 2 449.273 4.791 50 10 IJCALN Cc1sc(NS(=O)(=O)c2ccc(F)cc2Br)nc1-c1ccc(F)cc1 ZINC000170643643 569186437 /nfs/dbraw/zinc/18/64/37/569186437.db2.gz XSNZUFCEUDUBHT-UHFFFAOYSA-N 0 2 445.310 4.960 50 10 IJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013749293 132354317 /nfs/dbraw/zinc/35/43/17/132354317.db2.gz LBHPDUHMHWCXSD-MTJSOVHGSA-N 0 2 433.895 4.927 50 10 IJCALN COc1ccccc1N=N[C@@H]1C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C ZINC000252462739 569184749 /nfs/dbraw/zinc/18/47/49/569184749.db2.gz VUMZSHQKPUDQCA-SFHVURJKSA-N 0 2 436.453 4.602 50 10 IJCALN Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)c(C)c1 ZINC000008859977 569479847 /nfs/dbraw/zinc/47/98/47/569479847.db2.gz IRILDQNCMZOLEN-UHFFFAOYSA-N 0 2 440.550 4.541 50 10 IJCALN Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000015659837 556541554 /nfs/dbraw/zinc/54/15/54/556541554.db2.gz OOPIEWKXPZBABX-WQRHYEAKSA-N 0 2 437.839 4.586 50 10 IJCALN Cc1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000033406124 557334536 /nfs/dbraw/zinc/33/45/36/557334536.db2.gz BEVJIZIVAVBQIP-WOJGMQOQSA-N 0 2 437.839 4.586 50 10 IJCALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000016156380 557471796 /nfs/dbraw/zinc/47/17/96/557471796.db2.gz NFTICIRNEDXIIJ-HYARGMPZSA-N 0 2 446.890 4.894 50 10 IJCALN COc1ccccc1N=N[C@H]1C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C ZINC000252462738 569184780 /nfs/dbraw/zinc/18/47/80/569184780.db2.gz VUMZSHQKPUDQCA-GOSISDBHSA-N 0 2 436.453 4.602 50 10 IJCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000004181232 569460676 /nfs/dbraw/zinc/46/06/76/569460676.db2.gz DIKMDTLPBSFFAD-XNTDXEJSSA-N 0 2 444.230 4.623 50 10 IJCALN CCCOc1ccc2cc(-c3csc(NS(=O)(=O)c4ccccc4)n3)c(=O)oc2c1 ZINC000009508736 569542390 /nfs/dbraw/zinc/54/23/90/569542390.db2.gz BVPLOSBUVPHCPL-UHFFFAOYSA-N 0 2 442.518 4.506 50 10 IJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000000662749 132228671 /nfs/dbraw/zinc/22/86/71/132228671.db2.gz GZCOYOFBBXCWSW-PXLXIMEGSA-N 0 2 435.483 4.664 50 10 biogenic IJCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 ZINC000001444508 132245561 /nfs/dbraw/zinc/24/55/61/132245561.db2.gz OEAXWIUFYPJSIT-SFQUDFHCSA-N 0 2 442.349 4.512 50 10 IJCALN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000002288154 132251302 /nfs/dbraw/zinc/25/13/02/132251302.db2.gz MFEOZOGZXOJMAA-HYARGMPZSA-N 0 2 431.467 4.666 50 10 IJCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1 ZINC000013775420 132354550 /nfs/dbraw/zinc/35/45/50/132354550.db2.gz GVBGJLTXNJHFKR-ZHZULCJRSA-N 0 2 432.863 4.585 50 10 IJCALN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000019791756 556915209 /nfs/dbraw/zinc/91/52/09/556915209.db2.gz JRRMVPNICZJVTC-UHFFFAOYSA-N 0 2 449.425 4.759 50 10 biogenic IJCALN CCOC(=O)c1c(N=CC2C(=O)N(c3ccc(F)cc3)N=C2C)sc2c1CCCC2 ZINC000101346807 557279779 /nfs/dbraw/zinc/27/97/79/557279779.db2.gz XNWAUALFTHAELY-ATVHPVEESA-N 0 2 427.501 4.661 50 10 IJCALN CCOc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)sc2c1 ZINC000103250479 557430300 /nfs/dbraw/zinc/43/03/00/557430300.db2.gz QFXBAYYIAXJKHF-GXDHUFHOSA-N 0 2 442.884 4.768 50 10 IJCALN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1 ZINC000000843321 557810104 /nfs/dbraw/zinc/81/01/04/557810104.db2.gz KJTKSYVQLRZGKR-LDADJPATSA-N 0 2 447.403 4.679 50 10 IJCALN CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001153449 132237662 /nfs/dbraw/zinc/23/76/62/132237662.db2.gz MXKFVVAUJDGKLK-FBJMNJBLSA-N 0 2 442.899 4.501 50 10 IJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000013569812 132350632 /nfs/dbraw/zinc/35/06/32/132350632.db2.gz UYTQSECKYBBFOO-LPYMAVHISA-N 0 2 431.467 4.516 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009327504 536184155 /nfs/dbraw/zinc/18/41/55/536184155.db2.gz MEFIPIBPCGUAKQ-JLPGSUDCSA-N 0 2 449.510 4.918 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(F)cc3)C2=O)cc1 ZINC000001160944 536184440 /nfs/dbraw/zinc/18/44/40/536184440.db2.gz OILVBQIHJVFTEW-PXLXIMEGSA-N 0 2 444.462 4.634 50 10 IJCALN O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000009232867 556262000 /nfs/dbraw/zinc/26/20/00/556262000.db2.gz JLOCANMWSTWVNX-LHHJGKSTSA-N 0 2 426.302 4.834 50 10 IJCALN O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(F)cc1Br ZINC000170643612 569186467 /nfs/dbraw/zinc/18/64/67/569186467.db2.gz HDARJIPAOVDMEJ-UHFFFAOYSA-N 0 2 431.283 4.652 50 10 IJCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@H](Cc3ccccc3)C(=O)[O-])c2oc1=O ZINC000002140306 569186567 /nfs/dbraw/zinc/18/65/67/569186567.db2.gz TVDWNRALLFXSKS-JOCHJYFZSA-N 0 2 437.536 4.715 50 10 biogenic IJCALN Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c3ccccc32)cc1 ZINC000002218427 132249015 /nfs/dbraw/zinc/24/90/15/132249015.db2.gz RREWDCOLVYVIBW-IWIPYMOSSA-N 0 2 449.510 4.973 50 10 IJCALN CCc1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1C ZINC000000977423 535916311 /nfs/dbraw/zinc/91/63/11/535916311.db2.gz WDMBHTSJBNXSMJ-PXLXIMEGSA-N 0 2 427.504 4.631 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1 ZINC000009428359 536183810 /nfs/dbraw/zinc/18/38/10/536183810.db2.gz NQICBTGYFICFKT-HAHDFKILSA-N 0 2 441.531 4.940 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4C)c3C)C2=O)cc1 ZINC000009075853 536184173 /nfs/dbraw/zinc/18/41/73/536184173.db2.gz WXTZYOSFCQGDPH-JCMHNJIXSA-N 0 2 427.504 4.631 50 10 IJCALN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000016675594 556622368 /nfs/dbraw/zinc/62/23/68/556622368.db2.gz DAALFCGATIHRRK-VGOFMYFVSA-N 0 2 426.397 4.725 50 10 IJCALN CC(=O)N(C)c1ccc(N=N[C@@H]2C(C)=NN(c3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000100524743 557263271 /nfs/dbraw/zinc/26/32/71/557263271.db2.gz RCGVWGQVJPIYAA-NZXNHFJFSA-N 0 2 432.509 4.668 50 10 IJCALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000096572568 569401445 /nfs/dbraw/zinc/40/14/45/569401445.db2.gz RIKZNSVYMMYTKW-PDGQHHTCSA-N 0 2 427.888 4.702 50 10 IJCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000009339744 132230385 /nfs/dbraw/zinc/23/03/85/132230385.db2.gz UOLLCFAPZDSDLM-AWNIVKPZSA-N 0 2 429.181 4.679 50 10 IJCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1Cc1cccc2ccccc21 ZINC000002259988 132250439 /nfs/dbraw/zinc/25/04/39/132250439.db2.gz QXHAMRPETIELEC-HZHRSRAPSA-N 0 2 439.446 4.700 50 10 IJCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000009311345 132313337 /nfs/dbraw/zinc/31/33/37/132313337.db2.gz OXSCLINYQUQDIN-UYRXBGFRSA-N 0 2 445.431 4.645 50 10 IJCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000001176629 555669992 /nfs/dbraw/zinc/66/99/92/555669992.db2.gz LSNWHTDMYCBWSC-GZTJUZNOSA-N 0 2 442.855 4.890 50 10 IJCALN CCCCOc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000013590640 557356673 /nfs/dbraw/zinc/35/66/73/557356673.db2.gz FLXLUQZBQCTJCE-XNTDXEJSSA-N 0 2 435.307 4.642 50 10 IJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1 ZINC000000843171 557809649 /nfs/dbraw/zinc/80/96/49/557809649.db2.gz AKDYDVBHSLOTJB-UDWIEESQSA-N 0 2 445.431 4.651 50 10 IJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)c(Cl)c4)o3)C2=O)cc1 ZINC000016212619 568873154 /nfs/dbraw/zinc/87/31/54/568873154.db2.gz VFVZJDWYMCUYAE-ATVHPVEESA-N 0 2 438.842 4.968 50 10 IJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2Cl)o1 ZINC000009065592 132226568 /nfs/dbraw/zinc/22/65/68/132226568.db2.gz CNAAFGVJKQFDFG-WJDWOHSUSA-N 0 2 427.243 4.920 50 10 IJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000009310952 556279273 /nfs/dbraw/zinc/27/92/73/556279273.db2.gz FMZRYRXREQLOJY-KGENOOAVSA-N 0 2 432.863 4.585 50 10 IJCALN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000019793031 556915655 /nfs/dbraw/zinc/91/56/55/556915655.db2.gz DSHZUULMCHPHBG-UHFFFAOYSA-N 0 2 449.425 4.704 50 10 IJCALN O=C1NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C/c1cccs1 ZINC000001150521 557119412 /nfs/dbraw/zinc/11/94/12/557119412.db2.gz YEQFGKSTECFBRK-LDADJPATSA-N 0 2 438.892 4.647 50 10 IJCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000100535717 557263951 /nfs/dbraw/zinc/26/39/51/557263951.db2.gz KEYZWJXCYQYBCG-MOSHPQCFSA-N 0 2 441.874 4.834 50 10 IJCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000103872530 557442084 /nfs/dbraw/zinc/44/20/84/557442084.db2.gz KEYZWJXCYQYBCG-DEDYPNTBSA-N 0 2 441.874 4.834 50 10 IJCALN O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2oc(C(F)(F)F)c1-c1cccc(Cl)c1 ZINC000019791527 569329264 /nfs/dbraw/zinc/32/92/64/569329264.db2.gz JDQYZRFDYBKWQN-UHFFFAOYSA-N 0 2 439.817 4.670 50 10 biogenic IJCALN