smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000006298898 554529034 /nfs/dbraw/zinc/52/90/34/554529034.db2.gz AOULCQLUQLWKGK-GNFOSXPUSA-N 0 1 476.577 3.837 40 10 JHCBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c3c(cc(=O)n2C)-c2ccccc2C(=O)c13 ZINC000012042498 555894808 /nfs/dbraw/zinc/89/48/08/555894808.db2.gz HFFHCKFYUDYKHI-UHFFFAOYSA-N 0 1 475.482 3.767 40 10 JHCBMN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000059489897 569605874 /nfs/dbraw/zinc/60/58/74/569605874.db2.gz KGBZQRCLOLZNLH-UHFFFAOYSA-N 0 1 477.517 3.671 40 10 JHCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000059536176 569606588 /nfs/dbraw/zinc/60/65/88/569606588.db2.gz GBNLBWPWVFTDSI-UHFFFAOYSA-N 0 1 455.681 3.984 40 10 JHCBMN O=C(COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl)Nc1cccc(F)c1 ZINC000033498128 569626936 /nfs/dbraw/zinc/62/69/36/569626936.db2.gz WVMDFIWROXODHS-ODLFYWEKSA-N 0 1 465.868 3.958 40 10 JHCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000035074558 569674270 /nfs/dbraw/zinc/67/42/70/569674270.db2.gz QEWXCAXFSKHISX-NDENLUEZSA-N 0 1 458.470 3.854 40 10 JHCBMN CC[C@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000035144809 569675664 /nfs/dbraw/zinc/67/56/64/569675664.db2.gz NWNMOFGHLDJRON-ATTDUZETSA-N 0 1 492.313 3.939 40 10 JHCBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(I)cc3)C(=O)NC2=S)c1 ZINC000408743664 570032958 /nfs/dbraw/zinc/03/29/58/570032958.db2.gz WWEBAWOKRZKKDH-MHWRWJLKSA-N 0 1 478.311 3.521 40 10 JHCBMN O=C1NC(=O)C(=Cc2cc(Br)cc(Br)c2OCc2ccccc2)C(=O)N1 ZINC000408813908 570049897 /nfs/dbraw/zinc/04/98/97/570049897.db2.gz FALNJCFRSISCFG-UHFFFAOYSA-N 0 1 480.112 3.540 40 10 JHCBMN C=C1N=C(SCC(=O)Nc2ccccc2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408986738 570092532 /nfs/dbraw/zinc/09/25/32/570092532.db2.gz DHLLSXNYLIJVFC-JOCHJYFZSA-N 0 1 452.580 3.962 40 10 JHCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)C(=O)NC2=S)c1 ZINC000408991282 570094079 /nfs/dbraw/zinc/09/40/79/570094079.db2.gz NGNYZYKOBWBNQE-QGOAFFKASA-N 0 1 488.554 3.546 40 10 JHCBMN COC(=O)c1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c1C ZINC000409016453 570101333 /nfs/dbraw/zinc/10/13/33/570101333.db2.gz TUDACXLDGIJATR-UDWIEESQSA-N 0 1 477.517 3.851 40 10 JHCBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc(Br)c1OC ZINC000409022811 570103502 /nfs/dbraw/zinc/10/35/02/570103502.db2.gz GBHWUIIXUMYLTO-VGOFMYFVSA-N 0 1 479.327 3.827 40 10 JHCBMN CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2OC)C1=O ZINC000409068365 570117308 /nfs/dbraw/zinc/11/73/08/570117308.db2.gz INHXJUVTJYLYML-XNTDXEJSSA-N 0 1 491.363 3.696 40 10 JHCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCCC4)cc3OC)C(=O)NC2=S)c(OC)c1 ZINC000409103910 570129336 /nfs/dbraw/zinc/12/93/36/570129336.db2.gz XJGLUQLYHOZXDS-CPNJWEJPSA-N 0 1 481.574 3.534 40 10 JHCBMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(O)c(Cl)c3)C2=O)cc1OCC ZINC000409191904 570162268 /nfs/dbraw/zinc/16/22/68/570162268.db2.gz QAGSEFQVJFJBBI-MHWRWJLKSA-N 0 1 458.898 3.895 40 10 JHCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C[C@@H]1CCCO1 ZINC000409194255 570163009 /nfs/dbraw/zinc/16/30/09/570163009.db2.gz IUPPIVSFCLWTCS-PYJSORCASA-N 0 1 488.407 3.878 40 10 JHCBMN CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)C(=O)NC2=S)cc1 ZINC000409218282 570173476 /nfs/dbraw/zinc/17/34/76/570173476.db2.gz ZXJKVPGCVUHSRP-PXLXIMEGSA-N 0 1 472.570 3.883 40 10 JHCBMN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000409245752 570184065 /nfs/dbraw/zinc/18/40/65/570184065.db2.gz YQBXSWBKUCLADK-LFIBNONCSA-N 0 1 467.934 3.689 40 10 JHCBMN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000409250671 570185748 /nfs/dbraw/zinc/18/57/48/570185748.db2.gz XTYYVWVPKFFTPV-MHWRWJLKSA-N 0 1 492.384 3.670 40 10 JHCBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(Br)c1O ZINC000409253233 570186392 /nfs/dbraw/zinc/18/63/92/570186392.db2.gz ZENOGCVEGKLOMJ-MDWZMJQESA-N 0 1 461.337 3.693 40 10 JHCBMN Cc1ccccc1NC(=O)COc1cccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000409267203 570188569 /nfs/dbraw/zinc/18/85/69/570188569.db2.gz MJQHXAXZIJRHLX-QNGOZBTKSA-N 0 1 471.538 3.844 40 10 JHCBMN COc1cc(NS(=O)(=O)c2ccc(N[C@@H](C)c3ccc4cccnc4c3O)cc2)nc(OC)n1 ZINC000006013563 554499412 /nfs/dbraw/zinc/49/94/12/554499412.db2.gz CVDLHJRZFLCRCM-AWEZNQCLSA-N 0 1 481.534 3.722 40 10 JHCBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(Br)cc1O ZINC000009323525 555096800 /nfs/dbraw/zinc/09/68/00/555096800.db2.gz TYYSELYEKIZEQM-QPEQYQDCSA-N 0 1 461.337 3.611 40 10 JHCBMN O=C(COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccccc1 ZINC000008722245 569598926 /nfs/dbraw/zinc/59/89/26/569598926.db2.gz GCYCVNIISWHJHK-STZFKDTASA-N 0 1 475.501 3.675 40 10 JHCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OC(C)C ZINC000033655458 569629747 /nfs/dbraw/zinc/62/97/47/569629747.db2.gz CMIQUYUMOOSOGK-STZFKDTASA-N 0 1 464.518 3.606 40 10 JHCBMN CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc3c(c2)OCO3)c1 ZINC000035167531 569677042 /nfs/dbraw/zinc/67/70/42/569677042.db2.gz YUCZOQRCJGLXNO-BKUYFWCQSA-N 0 1 457.486 3.522 40 10 JHCBMN CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408694713 570017130 /nfs/dbraw/zinc/01/71/30/570017130.db2.gz LUMUJHJILKXSDC-NTEUORMPSA-N 0 1 451.317 3.651 40 10 JHCBMN CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=S)N(c2ccc(OC)cc2)C1=O ZINC000408761504 570036851 /nfs/dbraw/zinc/03/68/51/570036851.db2.gz GDPNTLWVOYNFIN-WJDWOHSUSA-N 0 1 461.337 3.688 40 10 JHCBMN CCOc1cc(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408885002 570064190 /nfs/dbraw/zinc/06/41/90/570064190.db2.gz WPOCPHGTQPGBJD-YBEGLDIGSA-N 0 1 478.311 3.521 40 10 JHCBMN Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(Br)o3)C(=O)NC2=S)cc1 ZINC000408956057 570084977 /nfs/dbraw/zinc/08/49/77/570084977.db2.gz ZUIOPPWOWFMVSU-IZZDOVSWSA-N 0 1 470.142 3.944 40 10 JHCBMN CCOc1cc(Cl)c(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1OC ZINC000409070637 570118138 /nfs/dbraw/zinc/11/81/38/570118138.db2.gz DEAHQCYAVPMJRU-RIYZIHGNSA-N 0 1 476.938 3.596 40 10 JHCBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)c(Cl)cc1OC ZINC000409101967 570128692 /nfs/dbraw/zinc/12/86/92/570128692.db2.gz ZMBIXYQRDYUOJN-RIYZIHGNSA-N 0 1 476.938 3.596 40 10 JHCBMN COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C1=O)OCO2 ZINC000409107810 570130958 /nfs/dbraw/zinc/13/09/58/570130958.db2.gz QVVGQGBBIXGZKT-WCIBSUBMSA-N 0 1 451.287 3.562 40 10 JHCBMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCC[C@H](C)C4)cc3)s2)cc1 ZINC000260773006 570157703 /nfs/dbraw/zinc/15/77/03/570157703.db2.gz YIPMNQBXECBYQM-KRWDZBQOSA-N 0 1 485.635 3.814 40 10 JHCBMN Cc1[nH]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000408526437 570185971 /nfs/dbraw/zinc/18/59/71/570185971.db2.gz BYYFHXRCKUUMGG-WQLSENKSSA-N 0 1 471.271 3.966 40 10 JHCBMN Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000017107706 556217335 /nfs/dbraw/zinc/21/73/35/556217335.db2.gz UNLYLPKSJRMDTM-OCEACIFDSA-N 0 1 462.495 3.590 40 10 JHCBMN O=C(COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000033587356 569628412 /nfs/dbraw/zinc/62/84/12/569628412.db2.gz SSULQNKLMSHTGW-MOSHPQCFSA-N 0 1 465.868 3.958 40 10 JHCBMN CC[C@@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000035144804 569675708 /nfs/dbraw/zinc/67/57/08/569675708.db2.gz NWNMOFGHLDJRON-YDRQLGOLSA-N 0 1 492.313 3.939 40 10 JHCBMN CCOc1cccc(N2C(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)C(=O)NC2=S)c1 ZINC000408740856 570032061 /nfs/dbraw/zinc/03/20/61/570032061.db2.gz IRRIYSIOPIZWBE-NVNXTCNLSA-N 0 1 491.363 3.696 40 10 JHCBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1O ZINC000408742663 570032745 /nfs/dbraw/zinc/03/27/45/570032745.db2.gz RXENODKIHOSWMK-RIYZIHGNSA-N 0 1 461.337 3.693 40 10 JHCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(Br)c1O ZINC000409141395 570144833 /nfs/dbraw/zinc/14/48/33/570144833.db2.gz VCUMQEYWSDKINK-NTUHNPAUSA-N 0 1 461.337 3.611 40 10 JHCBMN CCCOc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O ZINC000409143197 570145619 /nfs/dbraw/zinc/14/56/19/570145619.db2.gz ZNURNVGPQLAHPR-XDJHFCHBSA-N 0 1 452.507 3.935 40 10 JHCBMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc1Br ZINC000409174117 570156093 /nfs/dbraw/zinc/15/60/93/570156093.db2.gz SCLZAUPTRSMEJP-JLHYYAGUSA-N 0 1 461.337 3.688 40 10 JHCBMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OCC ZINC000409190121 570161633 /nfs/dbraw/zinc/16/16/33/570161633.db2.gz KVMSGWLJWJAYIS-LDADJPATSA-N 0 1 468.506 3.553 40 10 JHCBMN COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000409239374 570181273 /nfs/dbraw/zinc/18/12/73/570181273.db2.gz MZVFGTROPAQWIW-RIYZIHGNSA-N 0 1 475.364 3.914 40 10 JHCBMN Cc1cc(C)cc(N2C(=O)/C(=C/c3ccccc3I)C(=O)NC2=S)c1 ZINC000408553068 570195804 /nfs/dbraw/zinc/19/58/04/570195804.db2.gz WRBPRHCWAHJOGY-XNTDXEJSSA-N 0 1 462.312 3.739 40 10 JHCBMN COc1ccc(/C=C2\C(=O)NC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1[N+](=O)[O-] ZINC000016576073 523415887 /nfs/dbraw/zinc/41/58/87/523415887.db2.gz VXBNDHYZAXGOLN-WLUJYDQBSA-N 0 1 453.495 3.670 40 10 JHCBMN COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1cccc(F)c1 ZINC000033533106 569627354 /nfs/dbraw/zinc/62/73/54/569627354.db2.gz JFUMUGCZVNOMMR-JAIQZWGSSA-N 0 1 495.894 3.967 40 10 JHCBMN COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 ZINC000034828779 569663029 /nfs/dbraw/zinc/66/30/29/569663029.db2.gz YKZGGMBQGCBOOW-NDENLUEZSA-N 0 1 495.894 3.967 40 10 JHCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1ccccc1 ZINC000035177644 569677470 /nfs/dbraw/zinc/67/74/70/569677470.db2.gz BCGZXNBBOQVWRQ-KQWNVCNZSA-N 0 1 483.524 3.903 40 10 JHCBMN Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104201088 569842914 /nfs/dbraw/zinc/84/29/14/569842914.db2.gz UNLYLPKSJRMDTM-QPLCGJKRSA-N 0 1 462.495 3.590 40 10 JHCBMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)s2)cc1 ZINC000224581645 569949478 /nfs/dbraw/zinc/94/94/78/569949478.db2.gz NJJMUBUKPDEOGO-UHFFFAOYSA-N 0 1 471.608 3.568 40 10 JHCBMN O=C1NC(=O)C(=Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)C(=O)N1 ZINC000408767006 570038172 /nfs/dbraw/zinc/03/81/72/570038172.db2.gz UTFVRSMRZJSXGC-UHFFFAOYSA-N 0 1 480.112 3.540 40 10 JHCBMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1I ZINC000408904947 570070433 /nfs/dbraw/zinc/07/04/33/570070433.db2.gz QWSDPNAKMZWPKW-XNTDXEJSSA-N 0 1 492.338 3.830 40 10 JHCBMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(O)c(OC)c3)C2=O)cc1OC ZINC000409126677 570138353 /nfs/dbraw/zinc/13/83/53/570138353.db2.gz FJYSSZIHKSOMBQ-OVCLIPMQSA-N 0 1 474.897 3.514 40 10 JHCBMN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000409139773 570143972 /nfs/dbraw/zinc/14/39/72/570143972.db2.gz OORRBARNUIIFGZ-XDHOZWIPSA-N 0 1 461.543 3.653 40 10 JHCBMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1OC ZINC000409147942 570147868 /nfs/dbraw/zinc/14/78/68/570147868.db2.gz WYUYECPJBHDMGF-OQLLNIDSSA-N 0 1 489.322 3.614 40 10 JHCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1NC(=O)c1ccccc1 ZINC000409219003 570173811 /nfs/dbraw/zinc/17/38/11/570173811.db2.gz ZMCRNBPVAHANGF-KGENOOAVSA-N 0 1 458.543 3.629 40 10 JHCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409228479 570176763 /nfs/dbraw/zinc/17/67/63/570176763.db2.gz AORGAXXBMGLGMA-RGVLZGJSSA-N 0 1 492.988 3.986 40 10 JHCBMN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c2ccccc21 ZINC000409237822 570180683 /nfs/dbraw/zinc/18/06/83/570180683.db2.gz JAHKKTDZMUXGCD-XDHOZWIPSA-N 0 1 461.543 3.653 40 10 JHCBMN O=C1NC(=O)C(=Cc2ccc(Sc3nc(-c4ccccc4)cc(C(F)(F)F)n3)o2)C(=O)N1 ZINC000409271607 570189302 /nfs/dbraw/zinc/18/93/02/570189302.db2.gz KMRLMOWYCMJLKZ-UHFFFAOYSA-N 0 1 460.393 3.656 40 10 JHCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000033393311 569625631 /nfs/dbraw/zinc/62/56/31/569625631.db2.gz GANYSKCLZOSUTN-ZHZULCJRSA-N 0 1 473.441 3.674 40 10 JHCBMN COc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccccc1F ZINC000033541005 569627663 /nfs/dbraw/zinc/62/76/63/569627663.db2.gz YZVBCEDTCAFPSG-LDADJPATSA-N 0 1 495.894 3.967 40 10 JHCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000107677194 569856979 /nfs/dbraw/zinc/85/69/79/569856979.db2.gz PUDMRRGTSRZJAG-MTJSOVHGSA-N 0 1 455.470 3.616 40 10 JHCBMN COc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc([N+](=O)[O-])c1O ZINC000110422659 569860804 /nfs/dbraw/zinc/86/08/04/569860804.db2.gz IWBXIDKBESDDOV-REZTVBANSA-N 0 1 489.575 3.758 40 10 JHCBMN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(Br)o2)C(=O)NC1=S ZINC000408743654 570033019 /nfs/dbraw/zinc/03/30/19/570033019.db2.gz WQGVXFPPSRTSNX-YRNVUSSQSA-N 0 1 470.142 3.944 40 10 JHCBMN Cc1ccccc1N1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)NC1=S ZINC000408766826 570038077 /nfs/dbraw/zinc/03/80/77/570038077.db2.gz 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Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)s1 ZINC000260772556 570157739 /nfs/dbraw/zinc/15/77/39/570157739.db2.gz ZGLFBXVIPYZFKR-INIZCTEOSA-N 0 1 485.635 3.814 40 10 JHCBMN CCc1ccc(N2C(=O)/C(=C/c3ccccc3I)C(=O)NC2=S)cc1 ZINC000408550927 570195085 /nfs/dbraw/zinc/19/50/85/570195085.db2.gz KSWCDOITZRYBKK-RVDMUPIBSA-N 0 1 462.312 3.685 40 10 JHCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408547073 570193621 /nfs/dbraw/zinc/19/36/21/570193621.db2.gz OEKOLHDSBVTZGA-UNOMPAQXSA-N 0 1 464.459 3.913 40 10 JHCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c([N+](=O)[O-])cc1OC ZINC000059398719 195398775 /nfs/dbraw/zinc/39/87/75/195398775.db2.gz NBXBLTLEXCRQCI-VZUCSPMQSA-N 0 1 482.301 3.750 40 10 JHCBMN COc1cc(NS(=O)(=O)c2ccc(N[C@H](C)c3ccc4cccnc4c3O)cc2)nc(OC)n1 ZINC000005614334 522757266 /nfs/dbraw/zinc/75/72/66/522757266.db2.gz CVDLHJRZFLCRCM-CQSZACIVSA-N 0 1 481.534 3.722 40 10 JHCBMN COC(=O)c1ccccc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)o1 ZINC000009260355 555034672 /nfs/dbraw/zinc/03/46/72/555034672.db2.gz WJYNLRSGIADZCX-UYRXBGFRSA-N 0 1 462.483 3.573 40 10 JHCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000041077946 569835909 /nfs/dbraw/zinc/83/59/09/569835909.db2.gz ISTTTZPMXIPMBO-UHFFFAOYSA-N 0 1 465.289 3.599 40 10 JHCBMN CC(=O)[C@H](N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124051 569841385 /nfs/dbraw/zinc/84/13/85/569841385.db2.gz QBYVQVCDJSUMGT-HNQMNILESA-N 0 1 486.941 3.919 40 10 JHCBMN CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3Br)C(=O)NC2=S)cc1 ZINC000108211786 569859066 /nfs/dbraw/zinc/85/90/66/569859066.db2.gz FELLNYIMYPBXAO-OQLLNIDSSA-N 0 1 475.364 3.860 40 10 JHCBMN CC[C@H](C)Oc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000108901421 569859808 /nfs/dbraw/zinc/85/98/08/569859808.db2.gz YNGLVFQMPRNHBQ-AAWHYMEISA-N 0 1 477.311 3.890 40 10 JHCBMN CCOc1cc(OCC)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br ZINC000408692214 570015291 /nfs/dbraw/zinc/01/52/91/570015291.db2.gz HGBGOTFTZFGPNK-NTEUORMPSA-N 0 1 451.317 3.651 40 10 JHCBMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(O)c1 ZINC000408739950 570031824 /nfs/dbraw/zinc/03/18/24/570031824.db2.gz BZOOIGPCNGBVMD-LICLKQGHSA-N 0 1 474.380 3.832 40 10 JHCBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 ZINC000408774488 570039819 /nfs/dbraw/zinc/03/98/19/570039819.db2.gz OSFUVODJHMNZAV-OVCLIPMQSA-N 0 1 488.352 3.952 40 10 JHCBMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000408775999 570040167 /nfs/dbraw/zinc/04/01/67/570040167.db2.gz MCFJXTFYVYNBTK-JYRVWZFOSA-N 0 1 451.729 3.942 40 10 JHCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408803497 570046590 /nfs/dbraw/zinc/04/65/90/570046590.db2.gz PTOJPXAJJKLQNS-UHFFFAOYSA-N 0 1 455.681 3.984 40 10 JHCBMN Cc1ccc(COc2c(Br)cc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1 ZINC000409049082 570109461 /nfs/dbraw/zinc/10/94/61/570109461.db2.gz 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CCOc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OC ZINC000009259628 520622736 /nfs/dbraw/zinc/62/27/36/520622736.db2.gz JJTGXNHALGIFGJ-ZROIWOOFSA-N 0 1 451.317 3.651 40 10 JHCBMN CCOc1cccc(N2C(=O)/C(=C\c3cc(Br)c(OC)cc3OC)C(=O)NC2=S)c1 ZINC000016693229 521381723 /nfs/dbraw/zinc/38/17/23/521381723.db2.gz NHDFJKDXBHVQLN-NVNXTCNLSA-N 0 1 491.363 3.696 40 10 JHCBMN CCOc1ccc(NC(=O)[C@H](N=Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)C(C)=O)cc1 ZINC000104124091 569841477 /nfs/dbraw/zinc/84/14/77/569841477.db2.gz PIKIFWJDHRSERU-MABPWNACSA-N 0 1 496.549 3.665 40 10 JHCBMN CCOc1ccc(NC(=O)[C@@H](N=Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)C(C)=O)cc1 ZINC000104124100 569841640 /nfs/dbraw/zinc/84/16/40/569841640.db2.gz PIKIFWJDHRSERU-ZUSALWDXSA-N 0 1 496.549 3.665 40 10 JHCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409018993 570102292 /nfs/dbraw/zinc/10/22/92/570102292.db2.gz ZWEIFNLKCGCVJO-LPYMAVHISA-N 0 1 472.570 3.641 40 10 JHCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409088205 570123907 /nfs/dbraw/zinc/12/39/07/570123907.db2.gz WBJLYTZTAMXZLY-UHFFFAOYSA-N 0 1 465.340 3.554 40 10 JHCBMN COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(C(C)=O)cc4)o3)C(=O)NC2=S)c(OC)c1 ZINC000409090504 570124717 /nfs/dbraw/zinc/12/47/17/570124717.db2.gz QYPJVLXCYZANFX-XDHOZWIPSA-N 0 1 476.510 3.998 40 10 JHCBMN COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2C)C1=O ZINC000409102931 570129037 /nfs/dbraw/zinc/12/90/37/570129037.db2.gz WTYLTICGYCBRRF-LDADJPATSA-N 0 1 465.575 3.752 40 10 JHCBMN COc1cc(Br)cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c1OC ZINC000409124817 570137484 /nfs/dbraw/zinc/13/74/84/570137484.db2.gz LWQVWKZTGDYHAF-OQLLNIDSSA-N 0 1 475.364 3.914 40 10 JHCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409127076 570138462 /nfs/dbraw/zinc/13/84/62/570138462.db2.gz CFMKLNULHMUILO-FYJGNVAPSA-N 0 1 472.570 3.641 40 10 JHCBMN Cc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C(=O)NC2=S)c1C ZINC000409134420 570141679 /nfs/dbraw/zinc/14/16/79/570141679.db2.gz SLRXIZKFDYMXDA-GDNBJRDFSA-N 0 1 458.381 3.963 40 10 JHCBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(Br)c1OC ZINC000409172765 570155478 /nfs/dbraw/zinc/15/54/78/570155478.db2.gz IIDWFTZMPNWNRI-UKTHLTGXSA-N 0 1 491.363 3.696 40 10 JHCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1NC(=O)c1ccccc1 ZINC000409211650 570170139 /nfs/dbraw/zinc/17/01/39/570170139.db2.gz MKXFPRKPFGDJBU-DEDYPNTBSA-N 0 1 478.961 3.974 40 10 JHCBMN CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1OC ZINC000409235479 570179468 /nfs/dbraw/zinc/17/94/68/570179468.db2.gz QKUUOTRFJVHACB-NTEUORMPSA-N 0 1 475.364 3.996 40 10 JHCBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(Br)c1OC ZINC000409235885 570179610 /nfs/dbraw/zinc/17/96/10/570179610.db2.gz CRISGLPRLHXSQG-JYRVWZFOSA-N 0 1 461.337 3.606 40 10 JHCBMN COc1cc(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c1OC ZINC000409250296 570185650 /nfs/dbraw/zinc/18/56/50/570185650.db2.gz WVZPAKQJCCTQSG-XYOKQWHBSA-N 0 1 481.755 3.951 40 10 JHCBMN Cc1cccc(NC(=O)COc2ccccc2/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000409260026 570187312 /nfs/dbraw/zinc/18/73/12/570187312.db2.gz JLEOIXFWDDLSAQ-QNGOZBTKSA-N 0 1 471.538 3.844 40 10 JHCBMN Cc1cccc(NC(=O)COc2cccc(/C=C3/C(=O)NC(=S)N(c4ccccc4)C3=O)c2)c1 ZINC000409263746 570188062 /nfs/dbraw/zinc/18/80/62/570188062.db2.gz MKAKYPXMKVKPQV-JCMHNJIXSA-N 0 1 471.538 3.844 40 10 JHCBMN CCCCCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000408538935 570191259 /nfs/dbraw/zinc/19/12/59/570191259.db2.gz RQSMHWHRBKGVKH-UHFFFAOYSA-N 0 1 474.149 3.920 40 10 JHCBMN Cc1c(Cl)cccc1N1C(=O)/C(=C\c2ccc(I)o2)C(=O)NC1=S ZINC000009262819 525760130 /nfs/dbraw/zinc/76/01/30/525760130.db2.gz GMOCJLLFVSOVGS-YFHOEESVSA-N 0 1 472.691 3.677 40 10 JHCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000033660068 569630030 /nfs/dbraw/zinc/63/00/30/569630030.db2.gz BWIPIGQDFHPYJT-QNGOZBTKSA-N 0 1 457.486 3.564 40 10 JHCBMN CC(C)(C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000035152536 569676306 /nfs/dbraw/zinc/67/63/06/569676306.db2.gz YLJIXXRUEWQVRU-GDNBJRDFSA-N 0 1 460.284 3.996 40 10 JHCBMN Cc1ccc2c(c1)[C@@]1(C(=O)N2C)N(C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000035855630 569716884 /nfs/dbraw/zinc/71/68/84/569716884.db2.gz DZPGGQKWPDGVDA-RIEVBORMSA-N 0 1 493.610 3.881 40 10 JHCBMN CC(C)(C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000108120405 569858750 /nfs/dbraw/zinc/85/87/50/569858750.db2.gz VCOWPIIKGMUYHA-PTNGSMBKSA-N 0 1 462.287 3.930 40 10 JHCBMN O=C(Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)s1)c1ccccc1Cl ZINC000222727676 569889680 /nfs/dbraw/zinc/88/96/80/569889680.db2.gz NDKCRNLEMCOIAZ-UHFFFAOYSA-N 0 1 477.999 3.523 40 10 JHCBMN Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000223269833 569905557 /nfs/dbraw/zinc/90/55/57/569905557.db2.gz DDQRMNWEEBJRNR-BWAHOGKJSA-N 0 1 474.630 3.896 40 10 JHCBMN 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