smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136033 195391112 /nfs/dbraw/zinc/39/11/12/195391112.db2.gz BERJYGOTFKOXNU-JLHYYAGUSA-N 0 1 459.296 4.272 40 30 JIEBMN COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000102680398 130236447 /nfs/dbraw/zinc/23/64/47/130236447.db2.gz VGALIEDLPRKHCW-IPJJNNNSSA-N 0 1 457.578 4.087 40 30 JIEBMN COc1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000016779314 525392702 /nfs/dbraw/zinc/39/27/02/525392702.db2.gz UBQFFPHOBAKHKX-NRFANRHFSA-N 0 1 477.586 4.267 40 30 JIEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@H]3c3cccnc3)c2c1 ZINC000015920313 556067828 /nfs/dbraw/zinc/06/78/28/556067828.db2.gz SJEVHERJIUUFOQ-RUZDIDTESA-N 0 1 483.524 4.401 40 30 JIEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)cc1 ZINC000015920456 556069143 /nfs/dbraw/zinc/06/91/43/556069143.db2.gz FPGAUYYAQLELLV-VWLOTQADSA-N 0 1 483.524 4.401 40 30 JIEBMN Cc1cc(C=C2C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000026464915 556254726 /nfs/dbraw/zinc/25/47/26/556254726.db2.gz MHCLHIWPNZKBTL-QRVIBDJDSA-N 0 1 454.486 4.477 40 30 JIEBMN N#Cc1c2c(sc1NC=C1C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C1=O)CCCC2 ZINC000109267793 569860520 /nfs/dbraw/zinc/86/05/20/569860520.db2.gz WIGQPTDQMNVJFZ-LCYFTJDESA-N 0 1 460.943 4.035 40 30 JIEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000408742535 570032686 /nfs/dbraw/zinc/03/26/86/570032686.db2.gz RMYWDNPELGSLJH-BYWZACNXSA-N 0 1 452.333 4.369 40 30 JIEBMN CN1c2ccccc2C(C)(C)[C@@]12CC(c1ccc3c(c1)S(=O)(=O)c1ccccc1/C3=N\O)=NO2 ZINC000012618334 195055856 /nfs/dbraw/zinc/05/58/56/195055856.db2.gz GBEJJRQYAFJIPW-DHJMZRGKSA-N 0 1 473.554 4.308 40 30 JIEBMN C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136395 195391690 /nfs/dbraw/zinc/39/16/90/195391690.db2.gz OABUUCWSLIDRPT-GHRIWEEISA-N 0 1 450.491 4.246 40 30 JIEBMN COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC(C)=O ZINC000012379976 522005627 /nfs/dbraw/zinc/00/56/27/522005627.db2.gz WOVMFNKIOQCQAO-MIXAMLLLSA-N 0 1 471.557 4.351 40 30 JIEBMN O=[N+]([O-])c1cccc(C=NNc2nnc(NN=Cc3cccc([N+](=O)[O-])c3)c3ccccc32)c1 ZINC000033499858 527384652 /nfs/dbraw/zinc/38/46/52/527384652.db2.gz RLMWCAGFQVCHIH-NQGGHMMCSA-N 0 1 456.422 4.338 40 30 JIEBMN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000078547201 569706229 /nfs/dbraw/zinc/70/62/29/569706229.db2.gz HIFORDCJIZHTSX-HSZRJFAPSA-N 0 1 453.535 4.487 40 30 JIEBMN C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000409019519 570102544 /nfs/dbraw/zinc/10/25/44/570102544.db2.gz JNZKNXNTTFNYID-LFVJCYFKSA-N 0 1 487.581 4.499 40 30 JIEBMN C#CCOc1c(I)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409096819 570126958 /nfs/dbraw/zinc/12/69/58/570126958.db2.gz GRSQVQAMMJCTJY-NUGSKGIGSA-N 0 1 475.208 4.172 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1O ZINC000409233198 570178590 /nfs/dbraw/zinc/17/85/90/570178590.db2.gz RUIKMCPGTXSHTN-LICLKQGHSA-N 0 1 456.951 4.313 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1OC ZINC000013371382 555392317 /nfs/dbraw/zinc/39/23/17/555392317.db2.gz MEPSRCKOADOGQI-DEDYPNTBSA-N 0 1 466.559 4.052 40 30 JIEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@@H]3c3cccnc3)c2c1 ZINC000015920314 556067805 /nfs/dbraw/zinc/06/78/05/556067805.db2.gz SJEVHERJIUUFOQ-VWLOTQADSA-N 0 1 483.524 4.401 40 30 JIEBMN O=C(Nc1n[nH]c(=S)[nH]1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000073353191 569704423 /nfs/dbraw/zinc/70/44/23/569704423.db2.gz VFDIEXPTWUSPAD-YLJYHZDGSA-N 0 1 472.482 4.188 40 30 JIEBMN CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1 ZINC000102985916 569830526 /nfs/dbraw/zinc/83/05/26/569830526.db2.gz QCORVSOHHMRPAJ-WYNMXSALSA-N 0 1 467.477 4.207 40 30 JIEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408743670 570032934 /nfs/dbraw/zinc/03/29/34/570032934.db2.gz WXOXFZYWBRMNFA-UXHMZNKVSA-N 0 1 452.333 4.369 40 30 JIEBMN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1 ZINC000409189877 570161650 /nfs/dbraw/zinc/16/16/50/570161650.db2.gz UMOIXDUAECQENN-RCCKNPSSSA-N 0 1 464.518 4.101 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000409252507 570186156 /nfs/dbraw/zinc/18/61/56/570186156.db2.gz SHMXFDPSJJKWKI-LICLKQGHSA-N 0 1 476.476 4.282 40 30 JIEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccn2)cc1 ZINC000015920458 556069206 /nfs/dbraw/zinc/06/92/06/556069206.db2.gz JRMFZSBOKGZANB-VWLOTQADSA-N 0 1 483.524 4.401 40 30 JIEBMN CC(=O)c1ccc(NC(=O)C(=O)[C@H](C(=O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1 ZINC000104293769 569844759 /nfs/dbraw/zinc/84/47/59/569844759.db2.gz QCORVSOHHMRPAJ-SJXXQNHCSA-N 0 1 467.477 4.207 40 30 JIEBMN CCCCCCCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000107820649 569857510 /nfs/dbraw/zinc/85/75/10/569857510.db2.gz PICJSHJPWFWESR-UHFFFAOYSA-N 0 1 467.360 4.337 40 30 JIEBMN C=CCN1C(=O)NC(=O)/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O ZINC000113830972 569862097 /nfs/dbraw/zinc/86/20/97/569862097.db2.gz GKFAOTSEJCACKF-YBEGLDIGSA-N 0 1 461.301 4.229 40 30 JIEBMN C=CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1cc(Br)ccc1O ZINC000408602188 569969432 /nfs/dbraw/zinc/96/94/32/569969432.db2.gz AYLLRWAPSOMJBM-UHFFFAOYSA-N 0 1 461.297 4.471 40 30 JIEBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC#N ZINC000408855392 570056448 /nfs/dbraw/zinc/05/64/48/570056448.db2.gz MJQXQHYBRKXCSN-JLHYYAGUSA-N 0 1 476.341 4.126 40 30 JIEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409008701 570098729 /nfs/dbraw/zinc/09/87/29/570098729.db2.gz ANJUBKGACMFBDE-YDZHTSKRSA-N 0 1 454.555 4.414 40 30 JIEBMN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)OC ZINC000409100678 570128313 /nfs/dbraw/zinc/12/83/13/570128313.db2.gz RLSGPQHKHSVTHE-KTZMUZOWSA-N 0 1 476.249 4.259 40 30 JIEBMN CCOC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I ZINC000409108149 570131127 /nfs/dbraw/zinc/13/11/27/570131127.db2.gz VRKVOUISRPIJBX-LIMNOBDPSA-N 0 1 493.223 4.093 40 30 JIEBMN COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1OCC#N ZINC000059136148 195391048 /nfs/dbraw/zinc/39/10/48/195391048.db2.gz BRMDKVIVVJWOOM-XYOKQWHBSA-N 0 1 490.310 4.171 40 30 JIEBMN N#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136030 195391066 /nfs/dbraw/zinc/39/10/66/195391066.db2.gz HSLZHSDNITXZOY-FMIVXFBMSA-N 0 1 460.284 4.162 40 30 JIEBMN C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136134 195391216 /nfs/dbraw/zinc/39/12/16/195391216.db2.gz XQIGAULJPHEUCM-UKTHLTGXSA-N 0 1 489.322 4.280 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1O ZINC000059679502 195411693 /nfs/dbraw/zinc/41/16/93/195411693.db2.gz XDXBOGNRFOWNKA-GZTJUZNOSA-N 0 1 487.375 4.113 40 30 JIEBMN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408815887 570050492 /nfs/dbraw/zinc/05/04/92/570050492.db2.gz STJANYCAAURQII-SFQUDFHCSA-N 0 1 457.349 4.154 40 30 JIEBMN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408816779 570050815 /nfs/dbraw/zinc/05/08/15/570050815.db2.gz KDNXDTFPFFJZKF-MHWRWJLKSA-N 0 1 489.778 4.254 40 30 JIEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC ZINC000408852904 570055827 /nfs/dbraw/zinc/05/58/27/570055827.db2.gz JORULOCDQUURTF-SDNWHVSQSA-N 0 1 475.353 4.235 40 30 JIEBMN Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=NNc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408887844 570064883 /nfs/dbraw/zinc/06/48/83/570064883.db2.gz UICCSUGBFDYQCQ-SSDVNMTOSA-N 0 1 491.323 4.274 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OCC)c1OC ZINC000409233473 570178684 /nfs/dbraw/zinc/17/86/84/570178684.db2.gz SJHWHGQSBSBTRO-CPNJWEJPSA-N 0 1 450.560 4.271 40 30 JIEBMN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000409312487 570199440 /nfs/dbraw/zinc/19/94/40/570199440.db2.gz LTJUXOUXZYUBSY-NSHDSACASA-N 0 1 475.299 4.177 40 30 JIEBMN C#CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136153 195391211 /nfs/dbraw/zinc/39/12/11/195391211.db2.gz XHQOMWNBSBZRTG-UKTHLTGXSA-N 0 1 489.322 4.280 40 30 JIEBMN Cc1sc2ncn(/N=C/c3cc(Br)cc(Br)c3O)c(=O)c2c1C ZINC000020932955 526897460 /nfs/dbraw/zinc/89/74/60/526897460.db2.gz NINHXGYMGJTZJN-PTXOJBNSSA-N 0 1 457.147 4.188 40 30 JIEBMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2cc3c(cc2Br)OCO3)cc1 ZINC000015163083 527255269 /nfs/dbraw/zinc/25/52/69/527255269.db2.gz PITACBVHNXUEPS-SSDVNMTOSA-N 0 1 460.309 4.124 40 30 JIEBMN O=[N+]([O-])c1ccccc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 ZINC000006473870 554543684 /nfs/dbraw/zinc/54/36/84/554543684.db2.gz PURPMGIJFREPSA-PCLIKHOPSA-N 0 1 486.492 4.066 40 30 JIEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@@H]3c3ccccn3)c2c1 ZINC000015920431 556068903 /nfs/dbraw/zinc/06/89/03/556068903.db2.gz UHLGKESLVFRSNV-DEOSSOPVSA-N 0 1 453.498 4.393 40 30 JIEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)cc1 ZINC000015920455 556069169 /nfs/dbraw/zinc/06/91/69/556069169.db2.gz FPGAUYYAQLELLV-RUZDIDTESA-N 0 1 483.524 4.401 40 30 JIEBMN C[C@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O)c1ccccc1 ZINC000100093404 569752905 /nfs/dbraw/zinc/75/29/05/569752905.db2.gz GPZYUPIULQBBTB-QIPGLAOCSA-N 0 1 477.389 4.109 40 30 JIEBMN CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1 ZINC000104293777 569844806 /nfs/dbraw/zinc/84/48/06/569844806.db2.gz QCORVSOHHMRPAJ-BBTLHSFUSA-N 0 1 467.477 4.207 40 30 JIEBMN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 ZINC000408681906 570012777 /nfs/dbraw/zinc/01/27/77/570012777.db2.gz VVQFYHBQQKFWSI-UHFFFAOYSA-N 0 1 468.531 4.322 40 30 JIEBMN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 ZINC000408693929 570016553 /nfs/dbraw/zinc/01/65/53/570016553.db2.gz CBXDNNKMYJOOFO-UHFFFAOYSA-N 0 1 468.531 4.322 40 30 JIEBMN Cc1ccc(Cl)cc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408741322 570032293 /nfs/dbraw/zinc/03/22/93/570032293.db2.gz LEPBTVCIXYJKSU-SCDDIDHTSA-N 0 1 450.745 4.177 40 30 JIEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(Br)c1 ZINC000408744241 570033092 /nfs/dbraw/zinc/03/30/92/570033092.db2.gz ZDKAITJQNFDQQB-FCQRQVBFSA-N 0 1 450.745 4.177 40 30 JIEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1cccc2ccccc21 ZINC000409076005 570119959 /nfs/dbraw/zinc/11/99/59/570119959.db2.gz WHLKSXOMKILAAX-UHFFFAOYSA-N 0 1 456.498 4.295 40 30 JIEBMN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc([N+](=O)[O-])c1O ZINC000409299526 570196274 /nfs/dbraw/zinc/19/62/74/570196274.db2.gz SXVUFPUNBLATTJ-UHFFFAOYSA-N 0 1 489.326 4.351 40 30 JIEBMN O=C(Nc1n[nH]c(=S)[nH]1)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000073353195 569704368 /nfs/dbraw/zinc/70/43/68/569704368.db2.gz VFDIEXPTWUSPAD-FXAWDEMLSA-N 0 1 472.482 4.188 40 30 JIEBMN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc([N+](=O)[O-])c1O ZINC000409282896 570191672 /nfs/dbraw/zinc/19/16/72/570191672.db2.gz PKROWXULESIRHZ-UHFFFAOYSA-N 0 1 475.299 4.177 40 30 JIEBMN N#CCOc1ccc(Br)cc1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000059136449 195391793 /nfs/dbraw/zinc/39/17/93/195391793.db2.gz RLNOQVFZFUFSHR-JLHYYAGUSA-N 0 1 460.284 4.162 40 30 JIEBMN Oc1c(I)cc(I)cc1/C=N/c1cccc(F)c1 ZINC000014923454 526331747 /nfs/dbraw/zinc/33/17/47/526331747.db2.gz JCBURICVUMKODP-REZTVBANSA-N 0 1 467.019 4.491 40 30 JIEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3cccs3)[C@@H]2c2ccc(O)c(OC)c2)cc1OC ZINC000015920267 556067554 /nfs/dbraw/zinc/06/75/54/556067554.db2.gz IARKTUNVMXFMFJ-QHCPKHFHSA-N 0 1 495.553 4.301 40 30 JIEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@@H]3c3cccnc3)c2c1 ZINC000015920429 556068842 /nfs/dbraw/zinc/06/88/42/556068842.db2.gz DFLLTJQIIKYAEH-DEOSSOPVSA-N 0 1 453.498 4.393 40 30 JIEBMN O=C(Nc1n[nH]c(=S)[nH]1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000073353185 569704446 /nfs/dbraw/zinc/70/44/46/569704446.db2.gz VFDIEXPTWUSPAD-XLIONFOSSA-N 0 1 472.482 4.188 40 30 JIEBMN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702718 570022774 /nfs/dbraw/zinc/02/27/74/570022774.db2.gz PDJRHJQTIKENNT-NRFANRHFSA-N 0 1 459.926 4.448 40 30 JIEBMN Cc1cc(Br)ccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408739900 570031646 /nfs/dbraw/zinc/03/16/46/570031646.db2.gz BPXFUPCLTPKOHG-SLSPDHCBSA-N 0 1 450.745 4.177 40 30 JIEBMN Oc1c(I)cc(Br)cc1/C=N\c1ccc(N2CCOCC2)cc1 ZINC000408932633 570080553 /nfs/dbraw/zinc/08/05/53/570080553.db2.gz YLSHDNWGIMZBFP-JAIQZWGSSA-N 0 1 487.135 4.347 40 30 JIEBMN CN1CCN(C[C@H](O)CO/N=C(/c2cc3ccccc3o2)C2CC(C)(c3ccccc3)C2)CC1 ZINC000020528713 523906427 /nfs/dbraw/zinc/90/64/27/523906427.db2.gz HPIJBBGTQSUOMB-FANXEZMUSA-N 0 1 461.606 4.130 40 30 JIEBMN CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000013388796 555394484 /nfs/dbraw/zinc/39/44/84/555394484.db2.gz JQDMJTDPDZBWJZ-YPKPFQOOSA-N 0 1 452.536 4.101 40 30 JIEBMN Cn1nc(-c2cccs2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1 ZINC000008636174 560106753 /nfs/dbraw/zinc/10/67/53/560106753.db2.gz FWASGRIPYJPQAQ-SXLOBPIMSA-N 0 1 462.648 4.185 40 30 biogenic,in-vitro JIEBMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408741491 570032302 /nfs/dbraw/zinc/03/23/02/570032302.db2.gz MGURWABONDPJOP-ZMPUUUETSA-N 0 1 473.396 4.062 40 30 JIEBMN C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC ZINC000408820696 570051816 /nfs/dbraw/zinc/05/18/16/570051816.db2.gz YEPFYWWNKVGHKF-NRFANRHFSA-N 0 1 454.910 4.079 40 30 JIEBMN O=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/O)c1ccc(Cl)cc1 ZINC000409071325 570118357 /nfs/dbraw/zinc/11/83/57/570118357.db2.gz NRVQDQAIAFNNGH-REZTVBANSA-N 0 1 469.538 4.441 40 30 JIEBMN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O ZINC000409189334 570161403 /nfs/dbraw/zinc/16/14/03/570161403.db2.gz JKNWIYZSBNLLKA-HMMYKYKNSA-N 0 1 496.947 4.202 40 30 JIEBMN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC ZINC000409193006 570162645 /nfs/dbraw/zinc/16/26/45/570162645.db2.gz GYLWJVVJNSSJOG-XSFVSMFZSA-N 0 1 494.544 4.110 40 30 JIEBMN CN1CCN(C[C@@H](O)CO/N=C(/c2cc3ccccc3o2)C2CC(C)(c3ccccc3)C2)CC1 ZINC000020528711 523905715 /nfs/dbraw/zinc/90/57/15/523905715.db2.gz HPIJBBGTQSUOMB-MXNYLIEQSA-N 0 1 461.606 4.130 40 30 JIEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Br)c(Cl)c3)C(=O)NC2=S)cc1 ZINC000016292801 524925812 /nfs/dbraw/zinc/92/58/12/524925812.db2.gz PPCQNZXOXZMBAP-YOZVVDKVSA-N 0 1 450.745 4.177 40 30 JIEBMN N=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000018115828 556289623 /nfs/dbraw/zinc/28/96/23/556289623.db2.gz ABGUKDNBKWPYTC-CQSZACIVSA-N 0 1 483.185 4.223 40 30 JIEBMN Oc1c(I)cc(C=NNc2ccccc2)cc1I ZINC000059426222 569603502 /nfs/dbraw/zinc/60/35/02/569603502.db2.gz KCZIVGLVIMTCAC-LZYBPNLTSA-N 0 1 464.044 4.047 40 30 JIEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(OCc3ccc(Cl)cc3Cl)c2)C1=O ZINC000113830946 569862105 /nfs/dbraw/zinc/86/21/05/569862105.db2.gz IMDJCTKCRRQBIT-SXGWCWSVSA-N 0 1 461.301 4.229 40 30 JIEBMN CN(C)c1nc(N=NCc2cc(Cl)cc(Br)c2O)nc(Nc2ccc(F)cc2)n1 ZINC000408720830 570026527 /nfs/dbraw/zinc/02/65/27/570026527.db2.gz FAZFHKRJHQSGSB-LSFURLLWSA-N 0 1 480.729 4.388 40 30 JIEBMN Cc1cc(Br)ccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408739899 570031625 /nfs/dbraw/zinc/03/16/25/570031625.db2.gz BPXFUPCLTPKOHG-SCDDIDHTSA-N 0 1 450.745 4.177 40 30 JIEBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C(=O)NC2=S)c1 ZINC000408741454 570032297 /nfs/dbraw/zinc/03/22/97/570032297.db2.gz PUMVNSKCGYINLF-ZVHZXABRSA-N 0 1 483.549 4.367 40 30 JIEBMN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2cc(C)cc(C)c2)C1=O ZINC000408816071 570050476 /nfs/dbraw/zinc/05/04/76/570050476.db2.gz IRDFZZJLVBAUSU-LDADJPATSA-N 0 1 471.376 4.462 40 30 JIEBMN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OCC ZINC000408818472 570051275 /nfs/dbraw/zinc/05/12/75/570051275.db2.gz YCCYECNFAGWDDX-WOJGMQOQSA-N 0 1 468.962 4.199 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1OC ZINC000409223299 570175146 /nfs/dbraw/zinc/17/51/46/570175146.db2.gz YTJIWKLQLKRQTF-DEDYPNTBSA-N 0 1 450.560 4.387 40 30 JIEBMN C/C(COc1ccc([N+](=O)[O-])cc1)=N\NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000005411862 518476051 /nfs/dbraw/zinc/47/60/51/518476051.db2.gz DAHPKTGMUHHXCJ-DJKKODMXSA-N 0 1 452.703 4.288 40 30 JIEBMN C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000027530876 556290982 /nfs/dbraw/zinc/29/09/82/556290982.db2.gz YOWTXKKSVJALOP-NRFANRHFSA-N 0 1 450.501 4.004 40 30 JIEBMN Cc1cc(I)ccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740887 570032087 /nfs/dbraw/zinc/03/20/87/570032087.db2.gz IXNHPOMXGJRFAT-SLSPDHCBSA-N 0 1 497.745 4.019 40 30 JIEBMN N#Cc1c2ccccc2sc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408744138 570033119 /nfs/dbraw/zinc/03/31/19/570033119.db2.gz YWYHRLXTXJUAIU-GQLBNTDBSA-N 0 1 483.372 4.302 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OCC)c1OC ZINC000409136167 570142349 /nfs/dbraw/zinc/14/23/49/570142349.db2.gz TXZNZOCKLXGHCK-CPNJWEJPSA-N 0 1 450.560 4.271 40 30 JIEBMN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O ZINC000409284946 570192228 /nfs/dbraw/zinc/19/22/28/570192228.db2.gz VRWCFXDVBJNJHD-UHFFFAOYSA-N 0 1 471.536 4.471 40 30 JIEBMN CCOc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000001104186 194025067 /nfs/dbraw/zinc/02/50/67/194025067.db2.gz PLCZXVDORWBZBV-UCQKPKSFSA-N 0 1 481.508 4.198 40 30 JIEBMN COC(=O)CSc1nc(-c2ccc(N3CCN(C)CC3)cc2)cc(-c2ccccc2)c1C#N ZINC000008742336 554644815 /nfs/dbraw/zinc/64/48/15/554644815.db2.gz BSEGSENYJZVDFQ-UHFFFAOYSA-N 0 1 458.587 4.304 40 30 JIEBMN COc1cc(C=NNc2ccccc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000034854043 569667327 /nfs/dbraw/zinc/66/73/27/569667327.db2.gz UKIYLSWFKPPJDO-UCQKPKSFSA-N 0 1 455.492 4.434 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000107683065 569857060 /nfs/dbraw/zinc/85/70/60/569857060.db2.gz LKRSQHGAGBINLB-YDZHTSKRSA-N 0 1 497.507 4.129 40 30 JIEBMN C=CCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O ZINC000408605569 569970883 /nfs/dbraw/zinc/97/08/83/569970883.db2.gz MDUFQIDMVHZDLX-UHFFFAOYSA-N 0 1 461.297 4.471 40 30 JIEBMN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br ZINC000408692783 570015606 /nfs/dbraw/zinc/01/56/06/570015606.db2.gz VGGQVGRNAAXCSE-YBFXNURJSA-N 0 1 494.345 4.304 40 30 JIEBMN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000408740076 570031738 /nfs/dbraw/zinc/03/17/38/570031738.db2.gz CXKDEXWDJSVWHU-MHWRWJLKSA-N 0 1 487.375 4.162 40 30 JIEBMN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)N(c3ccc(Cl)cc3)C1=O)CCCC2 ZINC000408741571 570032349 /nfs/dbraw/zinc/03/23/49/570032349.db2.gz MTVMVBRKZFTRQC-SWKNLOBNSA-N 0 1 490.006 4.223 40 30 JIEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000408742540 570032665 /nfs/dbraw/zinc/03/26/65/570032665.db2.gz RMYWDNPELGSLJH-KCDOPAPYSA-N 0 1 452.333 4.369 40 30 JIEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408743669 570032970 /nfs/dbraw/zinc/03/29/70/570032970.db2.gz WXOXFZYWBRMNFA-FZJZADEZSA-N 0 1 452.333 4.369 40 30 JIEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(Br)c1 ZINC000408744244 570033126 /nfs/dbraw/zinc/03/31/26/570033126.db2.gz ZDKAITJQNFDQQB-UWPAOYMWSA-N 0 1 450.745 4.177 40 30 JIEBMN CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@@H]5C4=O)cc3s2)c1C#N ZINC000408750575 570034022 /nfs/dbraw/zinc/03/40/22/570034022.db2.gz OYIPZWZNLXWJFQ-CALCHBBNSA-N 0 1 477.615 4.422 40 30 JIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1O ZINC000408855729 570056373 /nfs/dbraw/zinc/05/63/73/570056373.db2.gz GWNYSDDWQWATBX-UKTHLTGXSA-N 0 1 463.342 4.267 40 30 JIEBMN Cc1ccc(S(=O)(=O)NN=Cc2ccc(Sc3nc(-c4ccccc4)n[nH]3)c([N+](=O)[O-])c2)cc1 ZINC000409191278 570161968 /nfs/dbraw/zinc/16/19/68/570161968.db2.gz GAFKSXLVIQODGU-OEAKJJBVSA-N 0 1 494.558 4.152 40 30 JIEBMN NC(=S)NN=Cc1ccc(Sc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c([N+](=O)[O-])c1 ZINC000409192196 570162368 /nfs/dbraw/zinc/16/23/68/570162368.db2.gz VMUGHMVHKGKFJE-IFRROFPPSA-N 0 1 468.351 4.005 40 30 JIEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1Cl ZINC000409192480 570162431 /nfs/dbraw/zinc/16/24/31/570162431.db2.gz XTLJWNARBWSSAF-CPNJWEJPSA-N 0 1 496.947 4.202 40 30 JIEBMN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)cc21 ZINC000409299081 570196162 /nfs/dbraw/zinc/19/61/62/570196162.db2.gz QROFMTOXGIQWBK-UHFFFAOYSA-N 0 1 486.440 4.323 40 30 JIEBMN O=C1N=C(NN=C2SC(C=C(O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)CS1 ZINC000102844997 130321465 /nfs/dbraw/zinc/32/14/65/130321465.db2.gz VRWKFAKEXHDRDD-HMWBEYIWSA-N 0 1 482.587 4.001 40 30 JIEBMN CN1c2ccccc2C(C)(C)[C@]12CC(c1ccc3c(c1)S(=O)(=O)c1ccccc1/C3=N\O)=NO2 ZINC000102908582 130384587 /nfs/dbraw/zinc/38/45/87/130384587.db2.gz GBEJJRQYAFJIPW-GAPOMRBKSA-N 0 1 473.554 4.308 40 30 JIEBMN O=C(Nc1n[nH]c(=S)[nH]1)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000073353188 569704351 /nfs/dbraw/zinc/70/43/51/569704351.db2.gz VFDIEXPTWUSPAD-PXNSSMCTSA-N 0 1 472.482 4.188 40 30 JIEBMN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O ZINC000408812056 570049379 /nfs/dbraw/zinc/04/93/79/570049379.db2.gz NKQLOAVEABSTEC-LDADJPATSA-N 0 1 471.376 4.462 40 30 JIEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409125133 570137513 /nfs/dbraw/zinc/13/75/13/570137513.db2.gz CFFOCUJPMXLHAA-LPYMAVHISA-N 0 1 454.555 4.414 40 30 JIEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc(I)c1OCC ZINC000409207590 570167797 /nfs/dbraw/zinc/16/77/97/570167797.db2.gz YBDRUCZJVYPZTR-RGVLZGJSSA-N 0 1 450.280 4.411 40 30 JIEBMN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])ccc1O ZINC000012529140 555998445 /nfs/dbraw/zinc/99/84/45/555998445.db2.gz OCQFTBNROUWFPE-WSDLNYQXSA-N 0 1 476.898 4.209 40 30 JIEBMN CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4ccc(O)cc4oc3=O)c2C#N)cc1 ZINC000018143272 556293684 /nfs/dbraw/zinc/29/36/84/556293684.db2.gz SQTSTZDBLQXYGI-UHFFFAOYSA-N 0 1 498.520 4.260 40 30 JIEBMN N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000409023604 570103745 /nfs/dbraw/zinc/10/37/45/570103745.db2.gz ZNBBNMPOYVIEJP-WOJGMQOQSA-N 0 1 478.327 4.412 40 30 JIEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409220568 570174137 /nfs/dbraw/zinc/17/41/37/570174137.db2.gz BOZCXSMYWHHDII-XDHOZWIPSA-N 0 1 460.946 4.451 40 30 JIEBMN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)NC2CCCCC2)n1 ZINC000018077272 556283874 /nfs/dbraw/zinc/28/38/74/556283874.db2.gz QGRSWOJSUZRZPI-UHFFFAOYSA-N 0 1 451.550 4.356 40 30 JIEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)OC ZINC000032106975 556418186 /nfs/dbraw/zinc/41/81/86/556418186.db2.gz MYPBPHUFEDVYJS-UYRXBGFRSA-N 0 1 494.569 4.210 40 30 JIEBMN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000038206004 569801009 /nfs/dbraw/zinc/80/10/09/569801009.db2.gz SEDIYFLCPNQLEM-YOJAFSQSSA-N 0 1 463.530 4.166 40 30 JIEBMN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)ccc1OC ZINC000408703503 570023330 /nfs/dbraw/zinc/02/33/30/570023330.db2.gz SWNLCZKMHAVKAT-UHFFFAOYSA-N 0 1 482.558 4.494 40 30 JIEBMN Oc1c(Br)cc(Cl)cc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000408727460 570028358 /nfs/dbraw/zinc/02/83/58/570028358.db2.gz YWUAJSNAIRMHBJ-FSJBWODESA-N 0 1 488.777 4.205 40 30 JIEBMN Cc1cc(I)ccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740885 570032059 /nfs/dbraw/zinc/03/20/59/570032059.db2.gz IXNHPOMXGJRFAT-SCDDIDHTSA-N 0 1 497.745 4.019 40 30 JIEBMN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000408820420 570051731 /nfs/dbraw/zinc/05/17/31/570051731.db2.gz WATDDGQIZNOPNH-WOJGMQOQSA-N 0 1 468.962 4.199 40 30 JIEBMN C=C1N=C(SCc2ccccc2C#N)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408987157 570092726 /nfs/dbraw/zinc/09/27/26/570092726.db2.gz DURIKHXHDHWCMR-JOCHJYFZSA-N 0 1 481.574 4.355 40 30 JIEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409140293 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490.408 4.483 40 30 JIEBMN CNc1nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)nc(Nc2ccccc2)n1 ZINC000006136080 522685205 /nfs/dbraw/zinc/68/52/05/522685205.db2.gz SSLVWYICUWBRDT-ZMOGYAJESA-N 0 1 460.454 4.280 40 30 JIEBMN O=[N+]([O-])c1cccc(C=NNc2nnc(NN=Cc3cccc([N+](=O)[O-])c3)c3ccccc32)c1 ZINC000033499857 527384428 /nfs/dbraw/zinc/38/44/28/527384428.db2.gz RLMWCAGFQVCHIH-GACBQCINSA-N 0 1 456.422 4.338 40 30 JIEBMN O=[N+]([O-])c1cccc(C=NNc2nnc(NN=Cc3cccc([N+](=O)[O-])c3)c3ccccc32)c1 ZINC000016525481 527384441 /nfs/dbraw/zinc/38/44/41/527384441.db2.gz RLMWCAGFQVCHIH-RNIAWFEPSA-N 0 1 456.422 4.338 40 30 JIEBMN O=S(=O)(N/N=C/c1cc(Br)ccc1O)c1cc(Cl)c(Cl)cc1Cl ZINC000001657204 553981706 /nfs/dbraw/zinc/98/17/06/553981706.db2.gz HNDQGVKMYGDADY-NGYBGAFCSA-N 0 1 458.548 4.427 40 30 JIEBMN COc1c(Br)cc(C=NNc2nnc3c4ccccc4[nH]c3n2)c(O)c1Br ZINC000013477173 555403142 /nfs/dbraw/zinc/40/31/42/555403142.db2.gz IHQMEERIZFTUBD-IFRROFPPSA-N 0 1 492.131 4.191 40 30 JIEBMN CN(C)c1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CNC(=S)Nc3cccc(C#N)c3)n(C)n2)cc1 ZINC000008635358 565098132 /nfs/dbraw/zinc/09/81/32/565098132.db2.gz WNVYWNHHSVGBDM-GPUOULLFSA-N 0 1 499.688 4.189 40 30 biogenic,in-vitro JIEBMN N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br ZINC000096893035 569743489 /nfs/dbraw/zinc/74/34/89/569743489.db2.gz OUVJTGTZYZRKCZ-NDENLUEZSA-N 0 1 474.314 4.361 40 30 JIEBMN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000108099187 569858588 /nfs/dbraw/zinc/85/85/88/569858588.db2.gz YPBLJUUCAIIAKM-GZTJUZNOSA-N 0 1 456.951 4.307 40 30 JIEBMN O=[N+]([O-])c1ccc(NN=Cc2cc(Br)cc(I)c2O)cc1 ZINC000113862364 569862255 /nfs/dbraw/zinc/86/22/55/569862255.db2.gz VMTRBJDAKIVWBJ-FRKPEAEDSA-N 0 1 462.041 4.114 40 30 JIEBMN CCOc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408808277 570048255 /nfs/dbraw/zinc/04/82/55/570048255.db2.gz FIDWHLOBJHGKSA-AUEPDCJTSA-N 0 1 465.362 4.402 40 30 JIEBMN 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