smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OC)C2=O)c1 ZINC000059417340 195399782 /nfs/dbraw/zinc/39/97/82/195399782.db2.gz UMTREGARSHQSJV-NTEUORMPSA-N -1 0 461.268 3.141 40 10 JGCBRM Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C2=O)cc1C ZINC000016267918 526152797 /nfs/dbraw/zinc/15/27/97/526152797.db2.gz RATXMTFIGGYUPG-WQLSENKSSA-N -1 0 475.255 3.259 40 10 JGCBRM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(I)o1 ZINC000036076699 527048825 /nfs/dbraw/zinc/04/88/25/527048825.db2.gz WGRLXDCZHQYEMW-YRNVUSSQSA-N -1 0 487.047 3.313 40 10 JGCBRM CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C2=O)cc1OC ZINC000008870160 554764691 /nfs/dbraw/zinc/76/46/91/554764691.db2.gz VDRXCWZQXSNGHN-ZLGDJNIKSA-N -1 0 480.608 3.301 40 10 JGCBRM CCC[C@@H](NC(=O)CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=S)C(=O)[O-] ZINC000008870153 554764740 /nfs/dbraw/zinc/76/47/40/554764740.db2.gz RWCWZUNWASYZSS-RFRKOGIWSA-N -1 0 466.581 3.055 40 10 JGCBRM COc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1OC ZINC000024101583 556121594 /nfs/dbraw/zinc/12/15/94/556121594.db2.gz OMIIMLHTFDOKTL-CQSZACIVSA-N -1 0 480.608 3.354 40 10 JGCBRM COc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1OC ZINC000024101581 556121641 /nfs/dbraw/zinc/12/16/41/556121641.db2.gz OMIIMLHTFDOKTL-AWEZNQCLSA-N -1 0 480.608 3.354 40 10 JGCBRM CCOC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3OC)C2=O)c2ccccc21 ZINC000059596054 569607097 /nfs/dbraw/zinc/60/70/97/569607097.db2.gz AOQNRIBYYVRAKU-WOJGMQOQSA-N -1 0 493.541 3.053 40 10 JGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(F)c1 ZINC000033562226 569627918 /nfs/dbraw/zinc/62/79/18/569627918.db2.gz NANKASYZUBIRMD-NDENLUEZSA-N -1 0 461.449 3.313 40 10 JGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1 ZINC000033637262 569629310 /nfs/dbraw/zinc/62/93/10/569629310.db2.gz JITSANQUOFFJEQ-JAIQZWGSSA-N -1 0 491.475 3.322 40 10 JGCBRM Cc1ccc(NC(=O)COc2c(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cccc2[N+](=O)[O-])cc1 ZINC000033720809 569631998 /nfs/dbraw/zinc/63/19/98/569631998.db2.gz NUHKRSSUSCBMHJ-ZHZULCJRSA-N -1 0 472.457 3.382 40 10 JGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1ccccc1 ZINC000034735516 569653941 /nfs/dbraw/zinc/65/39/41/569653941.db2.gz SCDOAELIFCQHNO-MOSHPQCFSA-N -1 0 473.485 3.183 40 10 JGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1 ZINC000035074560 569674213 /nfs/dbraw/zinc/67/42/13/569674213.db2.gz RQTIUUWHONECID-NDENLUEZSA-N -1 0 491.475 3.322 40 10 JGCBRM CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000035225049 569678506 /nfs/dbraw/zinc/67/85/06/569678506.db2.gz YJLHBBGXXCKKEH-GPLLRDDGSA-N -1 0 489.322 3.250 40 10 JGCBRM CC(=O)[C@@H](N=Nc1ccc(S(=O)(=O)[N-]c2nncs2)cc1)C(=O)Nc1ccccc1C ZINC000104123630 569841245 /nfs/dbraw/zinc/84/12/45/569841245.db2.gz ZIKAYCNSRMNLHB-DUPNKOKHSA-N -1 0 458.525 3.327 40 10 JGCBRM CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000107709632 569857119 /nfs/dbraw/zinc/85/71/19/569857119.db2.gz ZHQJQDIIGMFVAV-HMAPJEAMSA-N -1 0 457.486 3.491 40 10 JGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cn1 ZINC000108002352 569858283 /nfs/dbraw/zinc/85/82/83/569858283.db2.gz LZSBMUJNGPVRMP-YVLHZVERSA-N -1 0 462.418 3.261 40 10 JGCBRM COc1cccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 ZINC000108120006 569858696 /nfs/dbraw/zinc/85/86/96/569858696.db2.gz GXZNSBQEZWNZAV-RCCKNPSSSA-N -1 0 457.486 3.483 40 10 JGCBRM C=CCc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1O[C@@H](C)C(=O)OCC ZINC000108204729 569859046 /nfs/dbraw/zinc/85/90/46/569859046.db2.gz YKNPXXRMIUDQLW-IEOAWGNMSA-N -1 0 450.491 3.216 40 10 JGCBRM CCOC(=O)[C@@H](C)Oc1cc(Br)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000108978107 569860130 /nfs/dbraw/zinc/86/01/30/569860130.db2.gz JITCKWLORBRUEP-YDRQLGOLSA-N -1 0 489.322 3.250 40 10 JGCBRM CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OCC ZINC000110220219 569860756 /nfs/dbraw/zinc/86/07/56/569860756.db2.gz SWEYYKZRXPENLY-YBEGLDIGSA-N -1 0 489.322 3.251 40 10 JGCBRM CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408692292 570015294 /nfs/dbraw/zinc/01/52/94/570015294.db2.gz JEPZOUZJQZCYGL-OQLLNIDSSA-N -1 0 464.902 3.085 40 10 JGCBRM COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c1C ZINC000408692192 570015335 /nfs/dbraw/zinc/01/53/35/570015335.db2.gz GTOGDLQCCQTVAM-WOJGMQOQSA-N -1 0 452.467 3.415 40 10 JGCBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(I)c1OCC ZINC000408695693 570018056 /nfs/dbraw/zinc/01/80/56/570018056.db2.gz XLZVJDUJJMGGCD-NTEUORMPSA-N -1 0 498.317 3.493 40 10 JGCBRM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000408722339 570027272 /nfs/dbraw/zinc/02/72/72/570027272.db2.gz HJNKGXWVQGXPIF-WUXMJOGZSA-N -1 0 484.702 3.482 40 10 JGCBRM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408774543 570039771 /nfs/dbraw/zinc/03/97/71/570039771.db2.gz WGOUEUYQDDPUDK-LDADJPATSA-N -1 0 452.463 3.002 40 10 JGCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OC(C)=O ZINC000408775443 570040012 /nfs/dbraw/zinc/04/00/12/570040012.db2.gz STQAMNXWXSJUAI-OVCLIPMQSA-N -1 0 473.279 3.358 40 10 JGCBRM CCOC(=O)Cn1c(C)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000408818350 570051135 /nfs/dbraw/zinc/05/11/35/570051135.db2.gz PMTMRQVXYKERFX-DEDYPNTBSA-N -1 0 477.542 3.353 40 10 JGCBRM COc1cc(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c1 ZINC000408870207 570059306 /nfs/dbraw/zinc/05/93/06/570059306.db2.gz VVCWVFILHFZNJF-JYRVWZFOSA-N -1 0 466.206 3.105 40 10 JGCBRM CCOc1cc(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)c1 ZINC000408871183 570059680 /nfs/dbraw/zinc/05/96/80/570059680.db2.gz YQFGYTRZTLEXQC-CXUHLZMHSA-N -1 0 478.242 3.062 40 10 JGCBRM CCOc1cc(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1 ZINC000408884046 570063842 /nfs/dbraw/zinc/06/38/42/570063842.db2.gz WOCKNWLONKHMER-LICLKQGHSA-N -1 0 473.279 3.301 40 10 JGCBRM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1 ZINC000408903058 570069703 /nfs/dbraw/zinc/06/97/03/570069703.db2.gz OPNBQBYVCWXECD-XNTDXEJSSA-N -1 0 461.268 3.141 40 10 JGCBRM CN1C(=O)C(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C(=O)N(C)C1=S ZINC000408905457 570070571 /nfs/dbraw/zinc/07/05/71/570070571.db2.gz YSIIWHOOQHNMNV-UHFFFAOYSA-N -1 0 489.347 3.325 40 10 JGCBRM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1Br ZINC000408914153 570074421 /nfs/dbraw/zinc/07/44/21/570074421.db2.gz XIDGECDOBPPBRR-OVCLIPMQSA-N -1 0 491.269 3.197 40 10 JGCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OC ZINC000408934298 570081029 /nfs/dbraw/zinc/08/10/29/570081029.db2.gz ACVNKLNUYONSPA-NTUHNPAUSA-N -1 0 476.239 3.041 40 10 JGCBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)[N-]C2=S)c(C)c1 ZINC000408962841 570086474 /nfs/dbraw/zinc/08/64/74/570086474.db2.gz KBVARSSJFDHIJT-MDWZMJQESA-N -1 0 478.311 3.445 40 10 JGCBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408967933 570088088 /nfs/dbraw/zinc/08/80/88/570088088.db2.gz VWBVBULOKGZTKJ-UDWIEESQSA-N -1 0 498.948 3.061 40 10 JGCBRM O=C(CSc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1 ZINC000408990351 570093827 /nfs/dbraw/zinc/09/38/27/570093827.db2.gz KTNQLSZEDHEEOY-UHFFFAOYSA-N -1 0 476.470 3.228 40 10 JGCBRM COc1ccc(N2C(=S)[N-]C(=O)/C(=C\c3cc(C)n(-c4ccc(C(N)=O)cc4)c3C)C2=O)cc1 ZINC000409009340 570099102 /nfs/dbraw/zinc/09/91/02/570099102.db2.gz DKIIYZBCWLSSRP-FYJGNVAPSA-N -1 0 474.542 3.033 40 10 JGCBRM O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1 ZINC000409064383 570115784 /nfs/dbraw/zinc/11/57/84/570115784.db2.gz CSCZUCCSJDTLNU-ZHZULCJRSA-N -1 0 493.453 3.029 40 10 JGCBRM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000409067483 570117059 /nfs/dbraw/zinc/11/70/59/570117059.db2.gz DGPVFIWKWRMYAF-LDADJPATSA-N -1 0 498.900 3.480 40 10 JGCBRM CCOc1cc2c(cc1/C=C1/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C1=O)OCO2 ZINC000409111209 570132163 /nfs/dbraw/zinc/13/21/63/570132163.db2.gz AVVJNNOJKFTKTJ-NSIKDUERSA-N -1 0 459.252 3.243 40 10 JGCBRM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)N1CCCCCC1 ZINC000409143602 570145756 /nfs/dbraw/zinc/14/57/56/570145756.db2.gz GLRBQMTVROXITH-KGENOOAVSA-N -1 0 474.517 3.299 40 10 JGCBRM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4cccnc4)C3=O)c2C)c1 ZINC000409223071 570175112 /nfs/dbraw/zinc/17/51/12/570175112.db2.gz YRPDOBBPQZHSQX-FYJGNVAPSA-N -1 0 458.474 3.332 40 10 JGCBRM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000409228404 570176720 /nfs/dbraw/zinc/17/67/20/570176720.db2.gz YLXFFOOZRAHHOY-FYJGNVAPSA-N -1 0 465.469 3.341 40 10 JGCBRM O=C1[N-]C(=S)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000409229896 570177278 /nfs/dbraw/zinc/17/72/78/570177278.db2.gz VWDMVBKATOXVDD-JXMROGBWSA-N -1 0 484.702 3.482 40 10 JGCBRM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc(I)c1O ZINC000409230136 570177462 /nfs/dbraw/zinc/17/74/62/570177462.db2.gz BVDPULHHPVRJSO-KPKJPENVSA-N -1 0 494.310 3.145 40 10 JGCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)cc(Br)c1OC(C)C ZINC000409238887 570181044 /nfs/dbraw/zinc/18/10/44/570181044.db2.gz OFAMVOFKBQFQGY-VGOFMYFVSA-N -1 0 460.284 3.306 40 10 JGCBRM Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3Br)C2=O)c1 ZINC000408532393 570188500 /nfs/dbraw/zinc/18/85/00/570188500.db2.gz MNHLZLQMJLQIKR-DHZHZOJOSA-N -1 0 470.283 3.227 40 10 JGCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])cc3O)C2=O)c(C)cc1Br ZINC000408538165 570191122 /nfs/dbraw/zinc/19/11/22/570191122.db2.gz JXOAZZSBZYIPIE-XYOKQWHBSA-N -1 0 475.255 3.259 40 10 JGCBRM COc1cc([N+](=O)[O-])ccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000408550007 570194705 /nfs/dbraw/zinc/19/47/05/570194705.db2.gz CMKDWYUMCWQDHD-FLIBITNWSA-N -1 0 450.835 3.140 40 10 JGCBRM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)OC ZINC000059136166 195391528 /nfs/dbraw/zinc/39/15/28/195391528.db2.gz WUBQMJIXIBQDRK-GXDHUFHOSA-N -1 0 458.467 3.448 40 10 JGCBRM Cn1c(Sc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000020427905 527089080 /nfs/dbraw/zinc/08/90/80/527089080.db2.gz ZVIFVWOOSLTKPG-UHFFFAOYSA-N -1 0 450.436 3.131 40 10 JGCBRM CCC[C@H](NC(=O)CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=S)C(=O)[O-] ZINC000008870152 554764752 /nfs/dbraw/zinc/76/47/52/554764752.db2.gz RWCWZUNWASYZSS-IQGJIOQQSA-N -1 0 466.581 3.055 40 10 JGCBRM COc1ccc(N2C(=O)/C(=C\c3cc(Br)cc(OC)c3OC)C(=O)[N-]C2=S)cc1 ZINC000009260361 555034732 /nfs/dbraw/zinc/03/47/32/555034732.db2.gz NOWPVOYAFWFFMR-DHDCSXOGSA-N -1 0 477.336 3.306 40 10 JGCBRM 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O=C([O-])CNc1nc(Nc2cc(Cl)ccc2O)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329006852 570181324 /nfs/dbraw/zinc/18/13/24/570181324.db2.gz LHDNZTPNFNBBGK-UHFFFAOYSA-N -1 0 454.792 3.485 40 10 JGCBRM COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c1C ZINC000409240046 570181562 /nfs/dbraw/zinc/18/15/62/570181562.db2.gz PJJANEMELFGMJF-VCHYOVAHSA-N -1 0 461.434 3.072 40 10 JGCBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C ZINC000409252981 570186204 /nfs/dbraw/zinc/18/62/04/570186204.db2.gz VLMURWMLRVTCPL-UHFFFAOYSA-N -1 0 471.897 3.122 40 10 JGCBRM COc1ccc(NNC=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3C)C2=O)cc1 ZINC000408531660 570188065 /nfs/dbraw/zinc/18/80/65/570188065.db2.gz LBGSMIAMLILWSW-XNTDXEJSSA-N -1 0 459.300 3.158 40 10 JGCBRM Cc1c(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)N(C)C)cc3)C2=O)ccc1Br ZINC000408532227 570188374 /nfs/dbraw/zinc/18/83/74/570188374.db2.gz PZAPXQXEPTUGMT-LFIBNONCSA-N -1 0 485.338 3.347 40 10 JGCBRM 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468.680 3.177 40 10 JGCBRM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(OC)c(O)cc2Br)C1=O ZINC000409244742 570183637 /nfs/dbraw/zinc/18/36/37/570183637.db2.gz IBXKHOSTMLJLFA-XYOKQWHBSA-N -1 0 461.268 3.228 40 10 JGCBRM O=C(COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl)Nc1ccccc1Cl ZINC000409250488 570185604 /nfs/dbraw/zinc/18/56/04/570185604.db2.gz MKHLYKBYYFOAPK-UHFFFAOYSA-N -1 0 468.680 3.414 40 10 JGCBRM O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNc1ncc(Br)cc1Br ZINC000408528260 570186643 /nfs/dbraw/zinc/18/66/43/570186643.db2.gz HFRKMMARHVMGQC-JLHYYAGUSA-N -1 0 494.143 3.224 40 10 JGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OC(C)=O)C2=O)cc1 ZINC000408530785 570187839 /nfs/dbraw/zinc/18/78/39/570187839.db2.gz FVXKLJFQVWOHBH-YBEGLDIGSA-N -1 0 459.252 3.049 40 10 JGCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc4[nH]c(=O)[nH]c4c3)C2=O)c(C)cc1Br ZINC000408531638 570188142 /nfs/dbraw/zinc/18/81/42/570188142.db2.gz OSHHNVNESPLRGY-XYOKQWHBSA-N -1 0 470.283 3.227 40 10 JGCBRM 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