smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(Nc2nc(C)c3c(n2)C[C@H](c2ccc(C(C)C)cc2)CC3=O)nc2ccccc12 ZINC000020634879 527004943 /nfs/dbraw/zinc/00/49/43/527004943.db2.gz FDQOKZACZUFQCT-FQEVSTJZSA-N 0 2 437.547 5.816 40 0 IKABLN COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1C=CC(C)C ZINC000001763468 555712743 /nfs/dbraw/zinc/71/27/43/555712743.db2.gz KRGDFVQWQJIMEK-RMKNXTFCSA-N 0 2 436.504 5.763 40 0 endogenous,in-man IKABLN CCc1ccc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 ZINC000035147359 555892307 /nfs/dbraw/zinc/89/23/07/555892307.db2.gz LTHZLHSPUDHQIP-VWLOTQADSA-N 0 2 427.935 6.351 40 0 IKABLN CCc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 ZINC000035147358 555892390 /nfs/dbraw/zinc/89/23/90/555892390.db2.gz LTHZLHSPUDHQIP-RUZDIDTESA-N 0 2 427.935 6.351 40 0 IKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000035384006 556090656 /nfs/dbraw/zinc/09/06/56/556090656.db2.gz CKLLJOKILUPFOA-VBKFSLOCSA-N 0 2 442.899 5.343 40 0 IKABLN O=C(/C=C/c1ccc(Cl)cc1)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116546 556532470 /nfs/dbraw/zinc/53/24/70/556532470.db2.gz SNAZVRMQIXYZFU-ZZXKWVIFSA-N 0 2 431.511 5.223 40 0 IKABLN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000032118642 556533023 /nfs/dbraw/zinc/53/30/23/556533023.db2.gz IWDYCPFTZQTGDK-UHFFFAOYSA-N 0 2 440.135 5.141 40 0 IKABLN Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1C ZINC000100934279 556612121 /nfs/dbraw/zinc/61/21/21/556612121.db2.gz DJOYRLBCLJOQFF-QKDODKLFSA-N 0 2 448.522 5.508 40 0 IKABLN C[C@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000016756976 556639217 /nfs/dbraw/zinc/63/92/17/556639217.db2.gz INFCSEKEXVPJOT-HNNXBMFYSA-N 0 2 438.940 5.257 40 0 IKABLN O=C(CN1C(=O)SC(=Cc2cc(Cl)c(O)c(Cl)c2)C1=O)c1ccc(Cl)cc1 ZINC000409354496 557136424 /nfs/dbraw/zinc/13/64/24/557136424.db2.gz GNIJGHNFTVHVCT-CHHVJCJISA-N 0 2 442.707 5.272 40 0 IKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 ZINC000106721543 557159150 /nfs/dbraw/zinc/15/91/50/557159150.db2.gz RACIJQGXONNQAT-NSIKDUERSA-N 0 2 449.142 6.242 40 0 IKABLN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1S ZINC000009064744 557180921 /nfs/dbraw/zinc/18/09/21/557180921.db2.gz FMTAEEKCNAORND-JXMROGBWSA-N 0 2 449.384 6.069 40 0 IKABLN C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1 ZINC000218800466 557217100 /nfs/dbraw/zinc/21/71/00/557217100.db2.gz OAOGGEYJJPWRJB-INIZCTEOSA-N 0 2 442.606 5.337 40 0 IKABLN CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C)c(C)c1 ZINC000218802892 557217421 /nfs/dbraw/zinc/21/74/21/557217421.db2.gz OPYDZGJQTKCSNE-FQEVSTJZSA-N 0 2 428.579 5.047 40 0 IKABLN CC(C)(C)c1[nH]n(-c2ccccc2)c(=O)c1-c1c(C(C)(C)C)[nH]n(-c2ccccc2)c1=O ZINC000100989749 557280779 /nfs/dbraw/zinc/28/07/79/557280779.db2.gz HVUYFELWXZRABM-WOJBJXKFSA-N 0 2 430.552 5.117 40 0 IKABLN COc1cc2c(cc1S(=O)(=O)Nc1ccccc1Sc1ccccc1)CCCC2 ZINC000222682186 557373451 /nfs/dbraw/zinc/37/34/51/557373451.db2.gz VBEJCKNZBAFOJX-UHFFFAOYSA-N 0 2 425.575 5.526 40 0 IKABLN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000223439340 557472363 /nfs/dbraw/zinc/47/23/63/557472363.db2.gz FAKKBKLNTDRVAZ-UHFFFAOYSA-N 0 2 440.373 6.308 40 0 IKABLN COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cc(F)ccc1OC ZINC000223694336 557503133 /nfs/dbraw/zinc/50/31/33/557503133.db2.gz XAPDEZUZWGIZKF-UHFFFAOYSA-N 0 2 437.876 5.089 40 0 IKABLN Cc1ccc([C@@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C(C)C)c(C)c1 ZINC000223998935 557541881 /nfs/dbraw/zinc/54/18/81/557541881.db2.gz LAOOGOCTUXZVEH-QFIPXVFZSA-N 0 2 442.606 5.293 40 0 IKABLN Cc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C(C)C)c(C)c1 ZINC000223998997 557541934 /nfs/dbraw/zinc/54/19/34/557541934.db2.gz LAOOGOCTUXZVEH-JOCHJYFZSA-N 0 2 442.606 5.293 40 0 IKABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(C)C ZINC000225011544 557677568 /nfs/dbraw/zinc/67/75/68/557677568.db2.gz PGSANSZMXBJQBP-UHFFFAOYSA-N 0 2 437.974 5.100 40 0 IKABLN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000033479407 569244212 /nfs/dbraw/zinc/24/42/12/569244212.db2.gz ZIAKTJSAPIEARV-YOEHRIQHSA-N 0 2 448.755 5.023 40 0 IKABLN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000033672150 569245735 /nfs/dbraw/zinc/24/57/35/569245735.db2.gz UKBXREMXCVTKDV-LDADJPATSA-N 0 2 437.858 5.393 40 0 IKABLN CCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000033770444 569246697 /nfs/dbraw/zinc/24/66/97/569246697.db2.gz SZMDYQJAMVTHPS-HKWRFOASSA-N 0 2 426.900 5.806 40 0 IKABLN CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000034690383 569247273 /nfs/dbraw/zinc/24/72/73/569247273.db2.gz IORJHWVJXFJEFO-ZMTLZGASSA-N 0 2 446.862 5.172 40 0 IKABLN O=C1Nc2ccccc2S/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000221326194 569256395 /nfs/dbraw/zinc/25/63/95/569256395.db2.gz YUGJZRAGZUUNPG-QPEQYQDCSA-N 0 2 427.117 5.003 40 0 IKABLN Oc1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Br ZINC000326122362 569285010 /nfs/dbraw/zinc/28/50/10/569285010.db2.gz OLCWZAOPTZOEDS-UHFFFAOYSA-N 0 2 449.142 6.322 40 0 IKABLN CCOc1ccc([C@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 ZINC000035147366 555892436 /nfs/dbraw/zinc/89/24/36/555892436.db2.gz IIRIARBRGDSKOS-VWLOTQADSA-N 0 2 443.934 6.187 40 0 IKABLN CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1 ZINC000003328185 555921020 /nfs/dbraw/zinc/92/10/20/555921020.db2.gz ATHNVLUVANDCEK-UHFFFAOYSA-N 0 2 436.512 5.184 40 0 IKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000035198903 555994322 /nfs/dbraw/zinc/99/43/22/555994322.db2.gz KJBRXOPSJNCRNM-ATVHPVEESA-N 0 2 428.872 5.034 40 0 IKABLN O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009691 556321355 /nfs/dbraw/zinc/32/13/55/556321355.db2.gz PMBJLDILTIXIMY-UHFFFAOYSA-N 0 2 427.334 5.108 40 0 IKABLN O=C(Nc1ccc(OC2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000032017356 556528175 /nfs/dbraw/zinc/52/81/75/556528175.db2.gz AUDIEJMUMVWTGE-UHFFFAOYSA-N 0 2 442.562 5.123 40 0 IKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Cl)ccc1Cl ZINC000032116602 556532466 /nfs/dbraw/zinc/53/24/66/556532466.db2.gz IFLWCZRMFPKYBN-UHFFFAOYSA-N 0 2 439.918 5.476 40 0 in-vivo IKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)c(Cl)c1 ZINC000032116790 556532818 /nfs/dbraw/zinc/53/28/18/556532818.db2.gz WMJOODGROLUZAX-UHFFFAOYSA-N 0 2 439.918 5.476 40 0 IKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000032119068 556533037 /nfs/dbraw/zinc/53/30/37/556533037.db2.gz JYHPWTWTDIRTJT-UHFFFAOYSA-N 0 2 441.723 5.739 40 0 IKABLN O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000013676722 556554505 /nfs/dbraw/zinc/55/45/05/556554505.db2.gz LBRINPAYEBWNQK-UHFFFAOYSA-N 0 2 442.751 6.381 40 0 IKABLN C[C@@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000016756973 556639226 /nfs/dbraw/zinc/63/92/26/556639226.db2.gz INFCSEKEXVPJOT-OAHLLOKOSA-N 0 2 438.940 5.257 40 0 IKABLN Cc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)c1 ZINC000013648377 556707400 /nfs/dbraw/zinc/70/74/00/556707400.db2.gz VCKMBHWNGBOGEH-GSDHBNRESA-N 0 2 434.495 5.199 40 0 IKABLN Cc1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)o1 ZINC000409369779 557089032 /nfs/dbraw/zinc/08/90/32/557089032.db2.gz XEEJWNINWVUAAR-UHFFFAOYSA-N 0 2 440.503 5.576 40 0 IKABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000408701301 557115601 /nfs/dbraw/zinc/11/56/01/557115601.db2.gz VUMYVJINHIWOGF-UHFFFAOYSA-N 0 2 431.941 6.065 40 0 IKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc2)cc1 ZINC000409368989 557138165 /nfs/dbraw/zinc/13/81/65/557138165.db2.gz WLUXQJKOJRGIIE-UHFFFAOYSA-N 0 2 436.515 5.675 40 0 IKABLN C[C@H]1CCc2c(sc3nc(Nc4nccc(-c5ccccc5)n4)nc(-c4ccccc4)c23)C1 ZINC000095115787 557156416 /nfs/dbraw/zinc/15/64/16/557156416.db2.gz HYAGBOCQIWTDCI-KRWDZBQOSA-N 0 2 449.583 6.684 40 0 IKABLN C[C@@H]1CCc2c(sc3nc(Nc4nccc(-c5ccccc5)n4)nc(-c4ccccc4)c23)C1 ZINC000095115786 557156466 /nfs/dbraw/zinc/15/64/66/557156466.db2.gz HYAGBOCQIWTDCI-QGZVFWFLSA-N 0 2 449.583 6.684 40 0 IKABLN O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1S ZINC000014270096 557429393 /nfs/dbraw/zinc/42/93/93/557429393.db2.gz LEVIEOSXKBPZDU-SOFGYWHQSA-N 0 2 449.384 6.069 40 0 IKABLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)oc1ccccc12 ZINC000225150905 557692796 /nfs/dbraw/zinc/69/27/96/557692796.db2.gz JBPKDNZIZDVNRM-UHFFFAOYSA-N 0 2 432.295 5.158 40 0 IKABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 ZINC000225270300 557707518 /nfs/dbraw/zinc/70/75/18/557707518.db2.gz BNRJMSXZGCGQRO-UHFFFAOYSA-N 0 2 427.913 5.001 40 0 IKABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1 ZINC000225270300 557707520 /nfs/dbraw/zinc/70/75/20/557707520.db2.gz BNRJMSXZGCGQRO-UHFFFAOYSA-N 0 2 427.913 5.001 40 0 IKABLN O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000095559751 563182031 /nfs/dbraw/zinc/18/20/31/563182031.db2.gz MPIHOJMBMIMKAJ-KMKOMSMNSA-N 0 2 429.495 5.063 40 0 IKABLN Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(c2ccccc2)C3=O)cc1 ZINC000001279218 568788263 /nfs/dbraw/zinc/78/82/63/568788263.db2.gz JWOXGBPNHNPCOG-QHCPKHFHSA-N 0 2 444.332 5.897 40 0 IKABLN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000033479403 569244294 /nfs/dbraw/zinc/24/42/94/569244294.db2.gz ZIAKTJSAPIEARV-WMLDXEAASA-N 0 2 448.755 5.023 40 0 IKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000033740595 569246337 /nfs/dbraw/zinc/24/63/37/569246337.db2.gz STJUXPQFHSISQC-GZTJUZNOSA-N 0 2 442.899 5.343 40 0 IKABLN CCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000033785153 569246817 /nfs/dbraw/zinc/24/68/17/569246817.db2.gz BPQUTSJPVHBIBG-ZHZULCJRSA-N 0 2 437.452 5.061 40 0 IKABLN CC[C@H](C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000034690385 569247231 /nfs/dbraw/zinc/24/72/31/569247231.db2.gz IORJHWVJXFJEFO-IGVUGNCQSA-N 0 2 446.862 5.172 40 0 IKABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@H](c2cccc(Cl)c2)CC3=O)nc2ccccc12 ZINC000020634872 527004714 /nfs/dbraw/zinc/00/47/14/527004714.db2.gz XQJJELVWPPQJMB-INIZCTEOSA-N 0 2 429.911 5.346 40 0 IKABLN O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O ZINC000000537744 555510330 /nfs/dbraw/zinc/51/03/30/555510330.db2.gz VYKKDKFTDMVOBU-UHFFFAOYSA-N 0 2 439.025 5.188 40 0 in-man IKABLN COc1ccc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3[nH]c(=S)[nH]c(=S)c32)cc1 ZINC000001644476 555708282 /nfs/dbraw/zinc/70/82/82/555708282.db2.gz AWGUWGKIKFSCIV-UHFFFAOYSA-N 0 2 441.965 6.360 40 0 IKABLN O=C1S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1Cl ZINC000009233388 556262331 /nfs/dbraw/zinc/26/23/31/556262331.db2.gz SJGGTMODZSDQSN-LHHJGKSTSA-N 0 2 432.687 5.728 40 0 IKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)cc1Cl ZINC000032116355 556531796 /nfs/dbraw/zinc/53/17/96/556531796.db2.gz WCDQAGDMXALKJA-UHFFFAOYSA-N 0 2 439.918 5.476 40 0 IKABLN CC(C)(C)c1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116379 556532154 /nfs/dbraw/zinc/53/21/54/556532154.db2.gz QKUZSNFXRGYMKH-UHFFFAOYSA-N 0 2 427.136 5.467 40 0 IKABLN CC(C)c1ccc(/C=C/C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116593 556532438 /nfs/dbraw/zinc/53/24/38/556532438.db2.gz LGJVWRAMZCYTDE-VMPITWQZSA-N 0 2 439.147 5.693 40 0 IKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1sc2ccccc2c1Cl ZINC000032119088 556533057 /nfs/dbraw/zinc/53/30/57/556533057.db2.gz FIFYYEPHSYOEKP-UHFFFAOYSA-N 0 2 431.753 5.694 40 0 IKABLN CC(C)(C)c1[nH]n(-c2ccccc2)c(=O)c1-c1c(C(C)(C)C)[nH]n(-c2ccccc2)c1=O ZINC000016322747 556600614 /nfs/dbraw/zinc/60/06/14/556600614.db2.gz HVUYFELWXZRABM-PMACEKPBSA-N 0 2 430.552 5.117 40 0 IKABLN Cc1cccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc4ccccc43)C2=O)c1 ZINC000100933976 556612041 /nfs/dbraw/zinc/61/20/41/556612041.db2.gz VCKMBHWNGBOGEH-CYXNTTPDSA-N 0 2 434.495 5.199 40 0 IKABLN Cc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc4ccccc43)C2=O)cc1C ZINC000100934281 556612134 /nfs/dbraw/zinc/61/21/34/556612134.db2.gz DJOYRLBCLJOQFF-PFBJBMPXSA-N 0 2 448.522 5.508 40 0 IKABLN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc5ccccc54)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000013659153 556708048 /nfs/dbraw/zinc/70/80/48/556708048.db2.gz CKHWGQAGHQQPTC-ZNZIZOMTSA-N 0 2 434.495 5.199 40 0 IKABLN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)cc4C)cs3)cc2)no1 ZINC000000848823 556721580 /nfs/dbraw/zinc/72/15/80/556721580.db2.gz OCULEUZDPZJJBN-UHFFFAOYSA-N 0 2 440.550 5.268 40 0 IKABLN Cc1ccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000006407379 556834559 /nfs/dbraw/zinc/83/45/59/556834559.db2.gz PEEJRTKTLZHGAV-QHCPKHFHSA-N 0 2 433.433 6.154 40 0 IKABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000409059764 556936846 /nfs/dbraw/zinc/93/68/46/556936846.db2.gz OCPKXHLLOZMWIN-OAHLLOKOSA-N 0 2 435.611 5.185 40 0 IKABLN CC(C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000020034855 556969692 /nfs/dbraw/zinc/96/96/92/556969692.db2.gz JFNYDMNIWSCTMT-HXUWFJFHSA-N 0 2 428.579 5.066 40 0 IKABLN Oc1c(Br)cc(-c2nc3ccccc3s2)cc1I ZINC000409192057 556992175 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428.579 5.047 40 0 IKABLN CC(C)(C)c1[nH]n(-c2ccccc2)c(=O)c1-c1c(C(C)(C)C)[nH]n(-c2ccccc2)c1=O ZINC000100989750 557280767 /nfs/dbraw/zinc/28/07/67/557280767.db2.gz HVUYFELWXZRABM-BGYRXZFFSA-N 0 2 430.552 5.117 40 0 IKABLN O=C(Nc1ccccc1)C(=O)C(=C(O)c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000102984240 557311604 /nfs/dbraw/zinc/31/16/04/557311604.db2.gz MLJOJVCXWMNGEA-SANMLTNESA-N 0 2 433.507 5.525 40 0 IKABLN CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000101110771 557330435 /nfs/dbraw/zinc/33/04/35/557330435.db2.gz BPCKCISMEYBLFD-HJOGWXRNSA-N 0 2 426.516 5.035 40 0 IKABLN CCCCCN1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O ZINC000409216830 557330439 /nfs/dbraw/zinc/33/04/39/557330439.db2.gz LYMLUEFBOUQAKN-WQLSENKSSA-N 0 2 449.164 5.144 40 0 IKABLN CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1 ZINC000033752138 557359458 /nfs/dbraw/zinc/35/94/58/557359458.db2.gz SDKLWRWAVXGWGH-VJGNERBWSA-N 0 2 448.522 5.453 40 0 IKABLN COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl ZINC000019631006 557506797 /nfs/dbraw/zinc/50/67/97/557506797.db2.gz ICZYMRMAXHUBPB-UHFFFAOYSA-N 0 2 440.135 5.141 40 0 IKABLN O=C(Nc1ccc(F)cc1)c1cccc(OC(=S)Nc2cccc(Br)c2)c1 ZINC000003079553 557523313 /nfs/dbraw/zinc/52/33/13/557523313.db2.gz NYHMZJXPTDSBCO-UHFFFAOYSA-N 0 2 445.313 5.616 40 0 IKABLN Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000002732575 568788887 /nfs/dbraw/zinc/78/88/87/568788887.db2.gz IVGLMIVTBAFUNL-UHFFFAOYSA-N 0 2 443.931 5.295 40 0 IKABLN O=S(=O)(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc2ccccc2c1 ZINC000002778652 568789230 /nfs/dbraw/zinc/78/92/30/568789230.db2.gz UBXAHZXORCCANX-UHFFFAOYSA-N 0 2 432.332 5.192 40 0 IKABLN Cc1cc(Br)ccc1NCc1cc(Br)c(O)c(Br)c1 ZINC000218892258 569180120 /nfs/dbraw/zinc/18/01/20/569180120.db2.gz KNLUJPIKFZEINJ-UHFFFAOYSA-N 0 2 449.968 5.600 40 0 IKABLN Oc1c(Br)cc(CNc2ccc(Cl)cc2Cl)cc1Br ZINC000218892052 569180152 /nfs/dbraw/zinc/18/01/52/569180152.db2.gz PVQUOOMZPMCQIB-UHFFFAOYSA-N 0 2 425.935 5.836 40 0 IKABLN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000033479399 569244252 /nfs/dbraw/zinc/24/42/52/569244252.db2.gz ZIAKTJSAPIEARV-RHSMWYFYSA-N 0 2 448.755 5.023 40 0 IKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000033524835 569244458 /nfs/dbraw/zinc/24/44/58/569244458.db2.gz RFWRYVVFPCMMHT-ZHZULCJRSA-N 0 2 436.508 5.388 40 0 IKABLN CCCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000033717402 569246108 /nfs/dbraw/zinc/24/61/08/569246108.db2.gz SJVKSMVCYUNGKW-QGOAFFKASA-N 0 2 428.872 5.034 40 0 IKABLN O=C(Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccc1 ZINC000033784893 569246835 /nfs/dbraw/zinc/24/68/35/569246835.db2.gz IYQREOOMHRHRSK-RGEXLXHISA-N 0 2 446.846 5.066 40 0 IKABLN CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018152881 569284975 /nfs/dbraw/zinc/28/49/75/569284975.db2.gz BPCKCISMEYBLFD-SGNDLWITSA-N 0 2 426.516 5.035 40 0 IKABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@@H](c2ccc(C(C)C)cc2)CC3=O)nc2ccccc12 ZINC000020634881 527005133 /nfs/dbraw/zinc/00/51/33/527005133.db2.gz FDQOKZACZUFQCT-HXUWFJFHSA-N 0 2 437.547 5.816 40 0 IKABLN COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1C=CC(C)C ZINC000005353616 556047304 /nfs/dbraw/zinc/04/73/04/556047304.db2.gz KRGDFVQWQJIMEK-TWGQIWQCSA-N 0 2 436.504 5.763 40 0 IKABLN CCCc1cc(=O)oc2c(C(=O)[C@H](C)CC)c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c12 ZINC000014718753 556435513 /nfs/dbraw/zinc/43/55/13/556435513.db2.gz HTVCZGDEKPMUHH-VJSYINPZSA-N 0 2 440.580 6.621 40 0 biogenic,in-vitro IKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2ccccc2)cc1 ZINC000032116399 556532061 /nfs/dbraw/zinc/53/20/61/556532061.db2.gz GRNSTJQRADDGAH-UHFFFAOYSA-N 0 2 447.126 5.837 40 0 IKABLN CCCCOc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116482 556532124 /nfs/dbraw/zinc/53/21/24/556532124.db2.gz CTJNZAMUVGDHAC-UHFFFAOYSA-N 0 2 443.135 5.348 40 0 IKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000032118787 556533075 /nfs/dbraw/zinc/53/30/75/556533075.db2.gz KXLXZFMOHALSNK-UHFFFAOYSA-N 0 2 441.723 5.739 40 0 IKABLN CCc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc4ccccc43)C2=O)cc1 ZINC000100946029 556615093 /nfs/dbraw/zinc/61/50/93/556615093.db2.gz SDKLWRWAVXGWGH-PFBJBMPXSA-N 0 2 448.522 5.453 40 0 IKABLN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1Cl ZINC000016778335 556640713 /nfs/dbraw/zinc/64/07/13/556640713.db2.gz RBUNCJRCCATNFA-UHFFFAOYSA-N 0 2 442.903 5.275 40 0 IKABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3cccc(Cl)c3)sc1C2 ZINC000409054609 556758311 /nfs/dbraw/zinc/75/83/11/556758311.db2.gz UGCCGVLZBPTJGM-UHFFFAOYSA-N 0 2 435.730 5.391 40 0 IKABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000409059759 556765171 /nfs/dbraw/zinc/76/51/71/556765171.db2.gz OCPKXHLLOZMWIN-HNNXBMFYSA-N 0 2 435.611 5.185 40 0 IKABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(Cl)cc3)sc1C2 ZINC000409054425 556938088 /nfs/dbraw/zinc/93/80/88/556938088.db2.gz FYPYVXVXZIIUHD-UHFFFAOYSA-N 0 2 435.730 5.391 40 0 IKABLN O=C(Nc1ccccc1)C(=O)C(=C(O)c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000102984242 557311595 /nfs/dbraw/zinc/31/15/95/557311595.db2.gz MLJOJVCXWMNGEA-AREMUKBSSA-N 0 2 433.507 5.525 40 0 IKABLN O=C([O-])c1cccc([C@@H]2Nc3ccc(CCNc4cccc[nH+]4)cc3[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)c1 ZINC000033821662 557363229 /nfs/dbraw/zinc/36/32/29/557363229.db2.gz BECXVCFEHZTSAS-PQZCAHFCSA-N 0 2 439.559 5.731 40 0 IKABLN CCOC(=O)c1c(NS(=O)(=O)Cc2c(Cl)cccc2Cl)sc2c1CCCC2 ZINC000026110996 557443899 /nfs/dbraw/zinc/44/38/99/557443899.db2.gz IXGSLEZFTXBFRM-UHFFFAOYSA-N 0 2 448.393 5.052 40 0 IKABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1 ZINC000223677430 557500804 /nfs/dbraw/zinc/50/08/04/557500804.db2.gz AHAUGBKIWOFECX-UHFFFAOYSA-N 0 2 449.981 5.450 40 0 IKABLN O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000224804428 557653363 /nfs/dbraw/zinc/65/33/63/557653363.db2.gz ADENJVCRJGGLHB-UHFFFAOYSA-N 0 2 434.757 5.107 40 0 IKABLN Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)[nH]c2c1 ZINC000225269981 557707526 /nfs/dbraw/zinc/70/75/26/557707526.db2.gz HVLVXFIATGACEL-UHFFFAOYSA-N 0 2 432.332 5.646 40 0 IKABLN Cc1ccc2[nH]c(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)nc2c1 ZINC000225269981 557707527 /nfs/dbraw/zinc/70/75/27/557707527.db2.gz HVLVXFIATGACEL-UHFFFAOYSA-N 0 2 432.332 5.646 40 0 IKABLN COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2 ZINC000004175461 562942549 /nfs/dbraw/zinc/94/25/49/562942549.db2.gz QKTFIWUHGFCLHF-UHFFFAOYSA-N 0 2 434.488 5.573 40 0 IKABLN Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)N(c2ccccc2)C3=O)cc1 ZINC000001279219 568788241 /nfs/dbraw/zinc/78/82/41/568788241.db2.gz JWOXGBPNHNPCOG-HSZRJFAPSA-N 0 2 444.332 5.897 40 0 IKABLN Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4[nH]nc5ccc(C)cc54)C3)c2)n1 ZINC000257229504 569276433 /nfs/dbraw/zinc/27/64/33/569276433.db2.gz FYIQJPIOCUYJJH-QGZVFWFLSA-N 0 2 446.580 5.103 40 0 IKABLN Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4[nH]nc5ccc(C)cc54)C3)c2)n1 ZINC000257229503 569276447 /nfs/dbraw/zinc/27/64/47/569276447.db2.gz FYIQJPIOCUYJJH-KRWDZBQOSA-N 0 2 446.580 5.103 40 0 IKABLN O=C([O-])c1sc([C@@H]2CCC[N@@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257296240 569278386 /nfs/dbraw/zinc/27/83/86/569278386.db2.gz RBWDUYYAOWVCHP-NRFANRHFSA-N 0 2 440.996 6.007 40 0 IKABLN O=C([O-])c1sc([C@@H]2CCC[N@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257296240 569278387 /nfs/dbraw/zinc/27/83/87/569278387.db2.gz RBWDUYYAOWVCHP-NRFANRHFSA-N 0 2 440.996 6.007 40 0 IKABLN CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc21 ZINC000393001010 569545108 /nfs/dbraw/zinc/54/51/08/569545108.db2.gz KTRPWAYLUHCKTQ-UHFFFAOYSA-N 0 2 435.368 5.439 40 0 IKABLN Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1 ZINC000036007011 524929615 /nfs/dbraw/zinc/92/96/15/524929615.db2.gz CKHWGQAGHQQPTC-NXCFDTQHSA-N 0 2 434.495 5.199 40 0 IKABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)nc2ccccc12 ZINC000020634842 527004603 /nfs/dbraw/zinc/00/46/03/527004603.db2.gz FVNHAYIDFBEGMK-MRXNPFEDSA-N 0 2 429.911 5.346 40 0 IKABLN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2ccc(Cl)cc2)cc1 ZINC000002655178 555792334 /nfs/dbraw/zinc/79/23/34/555792334.db2.gz QEQBOAAGIVABRY-UHFFFAOYSA-N 0 2 441.965 5.544 40 0 IKABLN CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c12 ZINC000014718751 556435538 /nfs/dbraw/zinc/43/55/38/556435538.db2.gz HTVCZGDEKPMUHH-KJCUYJGMSA-N 0 2 440.580 6.621 40 0 biogenic,in-vitro IKABLN CCOc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1Cl ZINC000032116475 556532174 /nfs/dbraw/zinc/53/21/74/556532174.db2.gz VGXNQXDXOBEVNL-UHFFFAOYSA-N 0 2 449.526 5.222 40 0 IKABLN CC[C@@H](C)Oc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116427 556532217 /nfs/dbraw/zinc/53/22/17/556532217.db2.gz QPZIIOPIDGWCQV-SNVBAGLBSA-N 0 2 443.135 5.347 40 0 IKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(Cl)c1Cl ZINC000032116751 556532717 /nfs/dbraw/zinc/53/27/17/556532717.db2.gz IVHMRBKPULFXJD-UHFFFAOYSA-N 0 2 439.918 5.476 40 0 IKABLN CC(C)c1ccc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116724 556532870 /nfs/dbraw/zinc/53/28/70/556532870.db2.gz KJOCPZHNCVCLRW-UHFFFAOYSA-N 0 2 443.135 5.058 40 0 IKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 ZINC000032118853 556533095 /nfs/dbraw/zinc/53/30/95/556533095.db2.gz UYCYXRVZQIMHBV-UHFFFAOYSA-N 0 2 447.343 5.405 40 0 IKABLN CCc1cccc(C)c1Nc1nc2cc(OC)ccc2nc1NS(=O)(=O)c1ccccc1 ZINC000016162371 556586573 /nfs/dbraw/zinc/58/65/73/556586573.db2.gz YMBOVTJGVHOJHI-UHFFFAOYSA-N 0 2 448.548 5.054 40 0 IKABLN Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1 ZINC000100945533 556615019 /nfs/dbraw/zinc/61/50/19/556615019.db2.gz CKHWGQAGHQQPTC-GSDHBNRESA-N 0 2 434.495 5.199 40 0 IKABLN Cc1c2ccc(C)c(C)c2oc1C(=O)N1CCC[C@H]1c1cccc(Nc2nncs2)n1 ZINC000072375538 556951654 /nfs/dbraw/zinc/95/16/54/556951654.db2.gz ONASLWPHVBCHAA-SFHVURJKSA-N 0 2 433.537 5.325 40 0 IKABLN Oc1c(I)cc(Br)cc1-c1nc2ccccc2s1 ZINC000409192019 556992046 /nfs/dbraw/zinc/99/20/46/556992046.db2.gz SKCSYHLPIXGGTN-UHFFFAOYSA-N 0 2 432.080 5.036 40 0 IKABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000408560274 557039400 /nfs/dbraw/zinc/03/94/00/557039400.db2.gz OFJQRGMBLCTLLW-UHFFFAOYSA-N 0 2 438.332 5.985 40 0 IKABLN CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C)cc1C ZINC000218803073 557217440 /nfs/dbraw/zinc/21/74/40/557217440.db2.gz ODPPUKRLUDZTMO-FQEVSTJZSA-N 0 2 428.579 5.047 40 0 IKABLN O=C(Nc1ccc2c3c(cccc31)CC2)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000027246655 557259417 /nfs/dbraw/zinc/25/94/17/557259417.db2.gz CZXUPYHIURXIMJ-UHFFFAOYSA-N 0 2 434.542 5.053 40 0 IKABLN O=C(C=C(O)c1ccc2ccccc2c1)CCCC(=O)Nc1ccc(Cl)cc1Cl ZINC000102978843 557311179 /nfs/dbraw/zinc/31/11/79/557311179.db2.gz CEVHSFMXLSCQBI-UHFFFAOYSA-N 0 2 428.315 6.098 40 0 IKABLN O=C(C=C(O)c1ccc(-c2ccc(C(O)=CC(=O)c3ccccc3)cc2)cc1)c1ccccc1 ZINC000104142837 557321361 /nfs/dbraw/zinc/32/13/61/557321361.db2.gz CKVCCVWLSUKOIG-UHFFFAOYSA-N 0 2 446.502 6.265 40 0 IKABLN O=C1S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000409196130 557321606 /nfs/dbraw/zinc/32/16/06/557321606.db2.gz XFBPLDGQNLBGMY-NTUHNPAUSA-N 0 2 445.121 5.702 40 0 IKABLN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000223692740 557502909 /nfs/dbraw/zinc/50/29/09/557502909.db2.gz QEXULBGSQLNJFC-UHFFFAOYSA-N 0 2 441.524 5.164 40 0 IKABLN O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224238751 557579623 /nfs/dbraw/zinc/57/96/23/557579623.db2.gz VDVKDSTVIFPHSI-UHFFFAOYSA-N 0 2 448.525 5.701 40 0 IKABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(C)C ZINC000224491232 557612207 /nfs/dbraw/zinc/61/22/07/557612207.db2.gz UZFPWPXEJSLYQL-UHFFFAOYSA-N 0 2 449.623 5.072 40 0 IKABLN CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1 ZINC000016777489 569161741 /nfs/dbraw/zinc/16/17/41/569161741.db2.gz BOECHVCZRDRYSF-UHFFFAOYSA-N 0 2 436.581 5.396 40 0 IKABLN Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)c(=O)[nH]1 ZINC000016777491 569161814 /nfs/dbraw/zinc/16/18/14/569161814.db2.gz CIGURVSDVKZJNA-UHFFFAOYSA-N 0 2 442.972 5.234 40 0 IKABLN CCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000033861687 569247072 /nfs/dbraw/zinc/24/70/72/569247072.db2.gz SERIRJUYJCLKAO-OQKWZONESA-N 0 2 436.508 5.551 40 0 IKABLN CCCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000034702437 569247304 /nfs/dbraw/zinc/24/73/04/569247304.db2.gz NPPUURUCLONAIB-GZTJUZNOSA-N 0 2 433.291 5.679 40 0 IKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC ZINC000034835441 569247829 /nfs/dbraw/zinc/24/78/29/569247829.db2.gz WLPNJAVLGHRFAB-GZTJUZNOSA-N 0 2 442.899 5.343 40 0 IKABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000035224760 569248499 /nfs/dbraw/zinc/24/84/99/569248499.db2.gz QEDYQUYCPNXGGT-GZTJUZNOSA-N 0 2 428.872 5.034 40 0 IKABLN O=C([O-])c1sc([C@@H]2CCC[N@@H+]2Cc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 ZINC000257251145 569277183 /nfs/dbraw/zinc/27/71/83/569277183.db2.gz JPORZRRKSNUFRC-IBGZPJMESA-N 0 2 447.387 6.076 40 0 IKABLN O=C([O-])c1sc([C@@H]2CCC[N@H+]2Cc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 ZINC000257251145 569277184 /nfs/dbraw/zinc/27/71/84/569277184.db2.gz JPORZRRKSNUFRC-IBGZPJMESA-N 0 2 447.387 6.076 40 0 IKABLN O=C([O-])CCN(CCc1ccccc1)C(=O)CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000257276174 569277642 /nfs/dbraw/zinc/27/76/42/569277642.db2.gz NSQCNLZKPYDIAP-UHFFFAOYSA-N 0 2 447.579 5.020 40 0 IKABLN O=C([O-])c1sc([C@H]2CCC[N@@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257296241 569278427 /nfs/dbraw/zinc/27/84/27/569278427.db2.gz RBWDUYYAOWVCHP-OAQYLSRUSA-N 0 2 440.996 6.007 40 0 IKABLN O=C([O-])c1sc([C@H]2CCC[N@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257296241 569278429 /nfs/dbraw/zinc/27/84/29/569278429.db2.gz RBWDUYYAOWVCHP-OAQYLSRUSA-N 0 2 440.996 6.007 40 0 IKABLN O=C([O-])c1cnc([C@H]2CCCC[N@@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257315138 569278947 /nfs/dbraw/zinc/27/89/47/569278947.db2.gz VAALMFQOZWDKHQ-XMMPIXPASA-N 0 2 449.982 5.731 40 0 IKABLN O=C([O-])c1cnc([C@H]2CCCC[N@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257315138 569278949 /nfs/dbraw/zinc/27/89/49/569278949.db2.gz VAALMFQOZWDKHQ-XMMPIXPASA-N 0 2 449.982 5.731 40 0 IKABLN O=C([O-])c1cnc([C@@H]2CCCC[N@@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257315137 569279009 /nfs/dbraw/zinc/27/90/09/569279009.db2.gz VAALMFQOZWDKHQ-DEOSSOPVSA-N 0 2 449.982 5.731 40 0 IKABLN O=C([O-])c1cnc([C@@H]2CCCC[N@H+]2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257315137 569279010 /nfs/dbraw/zinc/27/90/10/569279010.db2.gz VAALMFQOZWDKHQ-DEOSSOPVSA-N 0 2 449.982 5.731 40 0 IKABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@@H](c2cccc(Cl)c2)CC3=O)nc2ccccc12 ZINC000020634871 527004888 /nfs/dbraw/zinc/00/48/88/527004888.db2.gz XQJJELVWPPQJMB-MRXNPFEDSA-N 0 2 429.911 5.346 40 0 IKABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@H](c2ccc(Cl)cc2)CC3=O)nc2ccccc12 ZINC000020634845 527005225 /nfs/dbraw/zinc/00/52/25/527005225.db2.gz FVNHAYIDFBEGMK-INIZCTEOSA-N 0 2 429.911 5.346 40 0 IKABLN CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC ZINC000035086707 555727583 /nfs/dbraw/zinc/72/75/83/555727583.db2.gz YOCDYKDFQQBQJN-GGNJANJASA-N 0 2 446.862 5.172 40 0 IKABLN Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1C ZINC000034783096 555895149 /nfs/dbraw/zinc/89/51/49/555895149.db2.gz DJOYRLBCLJOQFF-VJGNERBWSA-N 0 2 448.522 5.508 40 0 IKABLN O=C(Nc1ccccc1-c1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009745 556321473 /nfs/dbraw/zinc/32/14/73/556321473.db2.gz UXTDTZRGNPHRBO-UHFFFAOYSA-N 0 2 434.542 5.468 40 0 IKABLN CC[C@H](C)Oc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116517 556532201 /nfs/dbraw/zinc/53/22/01/556532201.db2.gz KGTZDGUEEXISCL-JTQLQIEISA-N 0 2 443.135 5.347 40 0 IKABLN O=C(Nc1cccc(Cl)c1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013676732 556554487 /nfs/dbraw/zinc/55/44/87/556554487.db2.gz ZJOIJYKEZLGSEI-UHFFFAOYSA-N 0 2 427.334 5.108 40 0 IKABLN Cc1nc(NS(=O)(=O)c2ccccc2)sc1-c1csc(Nc2ccccc2)n1 ZINC000040556479 556644769 /nfs/dbraw/zinc/64/47/69/556644769.db2.gz NBAXVNKSZQPPKS-UHFFFAOYSA-N 0 2 428.564 5.119 40 0 IKABLN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)no1 ZINC000000848826 556721653 /nfs/dbraw/zinc/72/16/53/556721653.db2.gz GLGHTPLFOBDDSY-UHFFFAOYSA-N 0 2 440.550 5.268 40 0 IKABLN CCCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)c2ccccc21 ZINC000409118834 556812277 /nfs/dbraw/zinc/81/22/77/556812277.db2.gz OOYGBCSIKQWJTF-JYRVWZFOSA-N 0 2 437.131 5.214 40 0 IKABLN Cc1ccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000006407307 556834494 /nfs/dbraw/zinc/83/44/94/556834494.db2.gz PEEJRTKTLZHGAV-HSZRJFAPSA-N 0 2 433.433 6.154 40 0 IKABLN CC(C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000020034859 556969700 /nfs/dbraw/zinc/96/97/00/556969700.db2.gz JFNYDMNIWSCTMT-FQEVSTJZSA-N 0 2 428.579 5.066 40 0 IKABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)c3ccccc32)sc2c1CCCC2 ZINC000072414579 556972368 /nfs/dbraw/zinc/97/23/68/556972368.db2.gz CDYRTOVQXYQNHS-UHFFFAOYSA-N 0 2 449.981 5.411 40 0 IKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc[nH]2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409367507 557088498 /nfs/dbraw/zinc/08/84/98/557088498.db2.gz CEXAZDJYBNLPLY-UHFFFAOYSA-N 0 2 425.492 5.003 40 0 IKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc[nH]2)C2C(=O)NN=C2c2ccc(C)cc2)cc1 ZINC000409367507 557088503 /nfs/dbraw/zinc/08/85/03/557088503.db2.gz CEXAZDJYBNLPLY-UHFFFAOYSA-N 0 2 425.492 5.003 40 0 IKABLN CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C)c(C)c1 ZINC000218802825 557217415 /nfs/dbraw/zinc/21/74/15/557217415.db2.gz OPYDZGJQTKCSNE-HXUWFJFHSA-N 0 2 428.579 5.047 40 0 IKABLN O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1nnc(SCc2ccccc2)s1 ZINC000222749825 557382817 /nfs/dbraw/zinc/38/28/17/557382817.db2.gz DIJOHQALSGAKEG-UHFFFAOYSA-N 0 2 446.406 5.079 40 0 IKABLN O=C([O-])[C@H](COCc1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034585522 557463420 /nfs/dbraw/zinc/46/34/20/557463420.db2.gz KZXXUIGNKMSOOX-MHZLTWQESA-N 0 2 437.539 5.238 40 0 IKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc2c(Cl)cccc12 ZINC000017094605 557484619 /nfs/dbraw/zinc/48/46/19/557484619.db2.gz ZFXRVNPVCNBVRM-UHFFFAOYSA-N 0 2 425.724 5.632 40 0 IKABLN COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(F)ccc2OC)c1 ZINC000223694594 557503101 /nfs/dbraw/zinc/50/31/01/557503101.db2.gz JWZRWNGHMGHYMW-UHFFFAOYSA-N 0 2 437.876 5.089 40 0 IKABLN COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2cc(F)ccc2OC)cc1 ZINC000223694686 557503137 /nfs/dbraw/zinc/50/31/37/557503137.db2.gz FFHJCGVHBYXHEV-UHFFFAOYSA-N 0 2 437.876 5.089 40 0 IKABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1 ZINC000223841570 557519646 /nfs/dbraw/zinc/51/96/46/557519646.db2.gz DZCPXWACJVUQJV-UHFFFAOYSA-N 0 2 433.938 5.079 40 0 IKABLN CN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224087317 557558904 /nfs/dbraw/zinc/55/89/04/557558904.db2.gz LSBIRNIKWZXQDE-UHFFFAOYSA-N 0 2 442.606 5.119 40 0 IKABLN CN(C)c1ccc(NC(=S)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000001435576 568788317 /nfs/dbraw/zinc/78/83/17/568788317.db2.gz KKGDGPMBXFHDIG-UHFFFAOYSA-N 0 2 425.941 5.434 40 0 IKABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(=O)c3cccc(C)c3)C2=O)cc1 ZINC000034720618 569247525 /nfs/dbraw/zinc/24/75/25/569247525.db2.gz HEWHYGUPXALSME-QNGOZBTKSA-N 0 2 440.455 5.029 40 0 IKABLN O=C([O-])c1sc([C@H]2CCC[N@@H+]2Cc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 ZINC000257251146 569277132 /nfs/dbraw/zinc/27/71/32/569277132.db2.gz JPORZRRKSNUFRC-LJQANCHMSA-N 0 2 447.387 6.076 40 0 IKABLN O=C([O-])c1sc([C@H]2CCC[N@H+]2Cc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1 ZINC000257251146 569277133 /nfs/dbraw/zinc/27/71/33/569277133.db2.gz JPORZRRKSNUFRC-LJQANCHMSA-N 0 2 447.387 6.076 40 0 IKABLN O=C([O-])c1cnc([C@H]2CCCC[N@@H+]2Cc2cccc(Cl)c2)nc1CCCc1ccccc1 ZINC000257298392 569278487 /nfs/dbraw/zinc/27/84/87/569278487.db2.gz RLLFSBQJVVFPPK-XMMPIXPASA-N 0 2 449.982 5.731 40 0 IKABLN O=C([O-])c1cnc([C@H]2CCCC[N@H+]2Cc2cccc(Cl)c2)nc1CCCc1ccccc1 ZINC000257298392 569278488 /nfs/dbraw/zinc/27/84/88/569278488.db2.gz RLLFSBQJVVFPPK-XMMPIXPASA-N 0 2 449.982 5.731 40 0 IKABLN O=C([O-])c1cnc([C@@H]2CCCC[N@@H+]2Cc2cccc(Cl)c2)nc1CCCc1ccccc1 ZINC000257298391 569278491 /nfs/dbraw/zinc/27/84/91/569278491.db2.gz RLLFSBQJVVFPPK-DEOSSOPVSA-N 0 2 449.982 5.731 40 0 IKABLN O=C([O-])c1cnc([C@@H]2CCCC[N@H+]2Cc2cccc(Cl)c2)nc1CCCc1ccccc1 ZINC000257298391 569278493 /nfs/dbraw/zinc/27/84/93/569278493.db2.gz RLLFSBQJVVFPPK-DEOSSOPVSA-N 0 2 449.982 5.731 40 0 IKABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3Cl)sc1C2 ZINC000021006043 523486934 /nfs/dbraw/zinc/48/69/34/523486934.db2.gz DGJFPQJQTZZJES-UHFFFAOYSA-N 0 2 435.730 5.391 40 0 IKABLN CC[C@H](C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC ZINC000035086710 555727649 /nfs/dbraw/zinc/72/76/49/555727649.db2.gz YOCDYKDFQQBQJN-WIJRQFRKSA-N 0 2 446.862 5.172 40 0 IKABLN CCOc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1 ZINC000035147364 555892412 /nfs/dbraw/zinc/89/24/12/555892412.db2.gz IIRIARBRGDSKOS-RUZDIDTESA-N 0 2 443.934 6.187 40 0 IKABLN O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000408573249 555923343 /nfs/dbraw/zinc/92/33/43/555923343.db2.gz NCVROMRRNREENX-VQHVLOKHSA-N 0 2 433.316 5.485 40 0 IKABLN O=C(Nc1cc(Cl)ccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009694 556321458 /nfs/dbraw/zinc/32/14/58/556321458.db2.gz KSXGQHGUDBDRCH-UHFFFAOYSA-N 0 2 427.334 5.108 40 0 IKABLN CC[C@@H](C)Oc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116516 556532075 /nfs/dbraw/zinc/53/20/75/556532075.db2.gz KGTZDGUEEXISCL-SNVBAGLBSA-N 0 2 443.135 5.347 40 0 IKABLN O=C(Nc1c(Cl)cccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013681619 556557031 /nfs/dbraw/zinc/55/70/31/556557031.db2.gz KEPPYEGQAUHXHY-UHFFFAOYSA-N 0 2 427.334 5.108 40 0 IKABLN Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cccc5ccccc54)N(c4ccccc4)O[C@@H]3C2=O)c1 ZINC000100933970 556612100 /nfs/dbraw/zinc/61/21/00/556612100.db2.gz VCKMBHWNGBOGEH-ZNZIZOMTSA-N 0 2 434.495 5.199 40 0 IKABLN Cc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc4ccccc43)C2=O)cc1 ZINC000100945539 556615058 /nfs/dbraw/zinc/61/50/58/556615058.db2.gz CKHWGQAGHQQPTC-CYXNTTPDSA-N 0 2 434.495 5.199 40 0 IKABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(Oc3ccccc3)cc1)CCCC2 ZINC000044885527 556675355 /nfs/dbraw/zinc/67/53/55/556675355.db2.gz MYOSDYURUQUKRC-UHFFFAOYSA-N 0 2 443.546 5.007 40 0 IKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1Cl ZINC000106700200 557156648 /nfs/dbraw/zinc/15/66/48/557156648.db2.gz DVHCXAVULWGRRZ-RZNTYIFUSA-N 0 2 449.142 6.242 40 0 IKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1c(Cl)cccc1Cl ZINC000106716242 557158891 /nfs/dbraw/zinc/15/88/91/557158891.db2.gz DETGWFFWPAPHLM-NSIKDUERSA-N 0 2 449.142 6.242 40 0 IKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1cccc2ccccc21 ZINC000106719867 557159105 /nfs/dbraw/zinc/15/91/05/557159105.db2.gz GVTYLFHVUDYNAH-ZDLGFXPLSA-N 0 2 430.312 6.089 40 0 IKABLN C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1 ZINC000218800389 557217018 /nfs/dbraw/zinc/21/70/18/557217018.db2.gz OAOGGEYJJPWRJB-MRXNPFEDSA-N 0 2 442.606 5.337 40 0 IKABLN CC(C)c1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000218803403 557217405 /nfs/dbraw/zinc/21/74/05/557217405.db2.gz FHUJEAXNAOXHEO-UHFFFAOYSA-N 0 2 442.606 5.035 40 0 IKABLN O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1S ZINC000014269738 557428856 /nfs/dbraw/zinc/42/88/56/557428856.db2.gz TUKKJBOTQFVDBO-PKNBQFBNSA-N 0 2 449.384 6.069 40 0 IKABLN COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1SCc1ccc(Cl)cc1 ZINC000223694262 557503051 /nfs/dbraw/zinc/50/30/51/557503051.db2.gz OTQUOBQVIXLIFR-UHFFFAOYSA-N 0 2 437.945 5.581 40 0 IKABLN CCOc1ccc(NC(=S)Oc2cccc(C(=O)Nc3ccccc3Cl)c2)cc1 ZINC000001437747 568788200 /nfs/dbraw/zinc/78/82/00/568788200.db2.gz QXGFTVAVSBXNBZ-UHFFFAOYSA-N 0 2 426.925 5.767 40 0 IKABLN