smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([O-])c(C(=O)/C=C\c2ccc(O[C@H](C)C(=O)[O-])cc2)c1 ZINC000794701676 602112357 /nfs/dbraw/zinc/11/23/57/602112357.db2.gz NJZPUYTXIKDQHK-DJTUGOFGSA-N -2 1 342.347 3.149 20 30 EGEDML Cc1ccc([O-])c(C(=O)/C=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)c1 ZINC000794703550 602112369 /nfs/dbraw/zinc/11/23/69/602112369.db2.gz VQJURHLUOQWXJH-PPOCWRSBSA-N -2 1 326.348 3.449 20 30 EGEDML Cc1cc(C)c(C(=O)[O-])cc1/C=C\C(=O)c1cc(C(=O)[O-])ccc1O ZINC000794940942 1309626593 /nfs/dbraw/zinc/62/65/93/1309626593.db2.gz GLDDDUXJYSAUBJ-HYXAFXHYSA-N -2 1 340.331 3.302 20 30 EGEDML Cc1cc([O-])cc2c1C(=O)C(=N[N-]c1ccc(C(F)(F)F)cn1)O2 ZINC000915936909 1319566012 /nfs/dbraw/zinc/56/60/12/1319566012.db2.gz GPECWAYHZMLIMT-UHFFFAOYSA-N -2 1 337.257 3.115 20 30 EGEDML O=P([O-])([O-])C1(Nc2ccc(CS)cc2)Cc2ccccc2C1 ZINC001167940511 1383773248 /nfs/dbraw/zinc/77/32/48/1383773248.db2.gz YGFANJSIRMBKLQ-UHFFFAOYSA-N -2 1 335.365 3.201 20 30 EGEDML COc1ccc([O-])c(C(=O)/C=C/c2ccc(O[C@H](C)C(=O)[O-])cc2)c1 ZINC000794701674 602112195 /nfs/dbraw/zinc/11/21/95/602112195.db2.gz NJZPUYTXIKDQHK-BIPYJSMBSA-N -2 1 342.347 3.149 20 30 EGEDML CC(=N[N-]c1oc(C(C)C)nc1C#N)c1cc([N+](=O)[O-])ccc1[O-] ZINC000758115454 1300788004 /nfs/dbraw/zinc/78/80/04/1300788004.db2.gz DNGCNFQHMXPPKU-UHFFFAOYSA-N -2 1 329.316 3.120 20 30 EGEDML O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1cc(Cl)ccc1[O-] ZINC000822923521 1427311235 /nfs/dbraw/zinc/31/12/35/1427311235.db2.gz SPWFFNDBDUBESO-GORDUTHDSA-N -2 1 332.772 3.183 20 30 EGEDML O=C1c2ccc(O)cc2O/C1=C/c1ccc([O-])c(Br)c1 ZINC000212105791 1296106283 /nfs/dbraw/zinc/10/62/83/1296106283.db2.gz JESIXYXLFKMDAO-MKMNVTDBSA-N -2 1 333.137 3.477 20 30 EGEDML COc1cc(/C=C\C(=O)c2ccc([O-])cc2)ccc1OCCC(=O)[O-] ZINC000784957590 1305297368 /nfs/dbraw/zinc/29/73/68/1305297368.db2.gz GLXPNQUYZGOCRJ-WAPJZHGLSA-N -2 1 342.347 3.150 20 30 EGEDML C[C@@H](Oc1cccc(/C=C2\CCc3cc([O-])ccc3C2=O)c1)C(=O)[O-] ZINC000060364422 454281410 /nfs/dbraw/zinc/28/14/10/454281410.db2.gz RVXRBLUTLMNSQW-KMHUVPDISA-N -2 1 338.359 3.457 20 30 EGEDML C#Cc1cccc([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2C)c1 ZINC000321912135 1297184508 /nfs/dbraw/zinc/18/45/08/1297184508.db2.gz SBEUITAVFQTNSL-UHFFFAOYSA-N -2 1 349.795 3.129 20 30 EGEDML Cc1cc(C)c(C(=O)[O-])cc1/C=C/C(=O)c1cc(C(=O)[O-])ccc1O ZINC000794940941 1309626667 /nfs/dbraw/zinc/62/66/67/1309626667.db2.gz GLDDDUXJYSAUBJ-HWKANZROSA-N -2 1 340.331 3.302 20 30 EGEDML CC(N=Nc1ccc(C(=O)[O-])cc1)c1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC000814681126 1318799853 /nfs/dbraw/zinc/79/98/53/1318799853.db2.gz XVRAWGMCUYTGHC-LBPRGKRZSA-N -2 1 342.351 3.073 20 30 EGEDML C=C(C)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1 ZINC001185312029 1387679678 /nfs/dbraw/zinc/67/96/78/1387679678.db2.gz HSPQTVLHGJKEOE-UHFFFAOYSA-N -2 1 347.392 3.227 20 30 EGEDML COc1cc(/C=C2\CCc3cc([O-])ccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000060340085 1291920552 /nfs/dbraw/zinc/92/05/52/1291920552.db2.gz FTVGVLNFSPGGNI-WUXMJOGZSA-N -2 1 341.319 3.227 20 30 EGEDML Cc1cc([O-])cc2c1C(=O)/C(=C/c1cccc(OCCC(=O)[O-])c1)O2 ZINC000746684945 1298641617 /nfs/dbraw/zinc/64/16/17/1298641617.db2.gz VNGVSFIUPCHNSI-SXGWCWSVSA-N -2 1 340.331 3.170 20 30 EGEDML COc1ccc([O-])c(C(=O)/C=C\c2cccc(O[C@H](C)C(=O)[O-])c2)c1 ZINC000757466898 1300673057 /nfs/dbraw/zinc/67/30/57/1300673057.db2.gz AIWWWOYQJJTDQF-XYLWRLHESA-N -2 1 342.347 3.149 20 30 EGEDML Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccc(O[C@H](C)C(=O)[O-])cc1)O2 ZINC000832900017 602110055 /nfs/dbraw/zinc/11/00/55/602110055.db2.gz WYDCNCDFLGXTFY-OUZNOSRWSA-N -2 1 340.331 3.169 20 30 EGEDML Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccc(O[C@@H](C)C(=O)[O-])cc1)O2 ZINC000832900008 602110083 /nfs/dbraw/zinc/11/00/83/602110083.db2.gz WYDCNCDFLGXTFY-FSKGUYTJSA-N -2 1 340.331 3.169 20 30 EGEDML O=C([O-])CCOc1ccc(/C=C2\CCc3cc([O-])ccc3C2=O)cc1 ZINC000072079818 1292275071 /nfs/dbraw/zinc/27/50/71/1292275071.db2.gz QMZUOARJUQVHDJ-RVDMUPIBSA-N -2 1 338.359 3.458 20 30 EGEDML O=C([O-])c1cccc(NN=Cc2cccc(Br)c2[O-])c1 ZINC000915935702 1319564967 /nfs/dbraw/zinc/56/49/67/1319564967.db2.gz GTKPHGXZFWTTNA-UHFFFAOYSA-N -2 1 335.157 3.299 20 30 EGEDML N#Cc1ccc(C(=O)[O-])nc1/C=C\c1ccc([O-])c(Br)c1 ZINC000436630100 268207283 /nfs/dbraw/zinc/20/72/83/268207283.db2.gz ZIJYVRFLGULVJS-RJRFIUFISA-N -2 1 345.152 3.290 20 30 EGEDML Cc1ccc([O-])c(C(=O)/C=C\c2cccc(O[C@H](C)C(=O)[O-])c2)c1 ZINC000757467740 1300672898 /nfs/dbraw/zinc/67/28/98/1300672898.db2.gz JGJCQYIUDVNMAA-FNOHHLHBSA-N -2 1 326.348 3.449 20 30 EGEDML O=C([O-])c1ccc(C(=O)/C=C\c2cccc(C(=O)[O-])c2Cl)c(O)c1 ZINC000806561043 1317501937 /nfs/dbraw/zinc/50/19/37/1317501937.db2.gz QTUXFJIKAMXHHZ-ALCCZGGFSA-N -2 1 346.722 3.338 20 30 EGEDML COc1cc(/C=C\C(=O)c2cc(C)ccc2[O-])ccc1OCC(=O)[O-] ZINC000757468662 1300673388 /nfs/dbraw/zinc/67/33/88/1300673388.db2.gz UVGNDTHNEDCEJU-DAXSKMNVSA-N -2 1 342.347 3.069 20 30 EGEDML Cc1cc(CC#N)ccc1NC1(P(=O)([O-])[O-])Cc2ccccc2C1 ZINC001167939682 1383773052 /nfs/dbraw/zinc/77/30/52/1383773052.db2.gz OLVWERHPHBMYBP-UHFFFAOYSA-N -2 1 342.335 3.146 20 30 EGEDML C=CCC1(C[N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)o2)CCCC1 ZINC001573352560 962988860 /nfs/dbraw/zinc/98/88/60/962988860.db2.gz GBBPQHKJKWMYCZ-UHFFFAOYSA-N -2 1 347.820 3.046 20 30 EGEDML COc1ccc([O-])c(C(=O)/C=C\c2ccc(O[C@@H](C)C(=O)[O-])cc2)c1 ZINC000794701680 602112225 /nfs/dbraw/zinc/11/22/25/602112225.db2.gz NJZPUYTXIKDQHK-LRAPTIAOSA-N -2 1 342.347 3.149 20 30 EGEDML CC(=N[N-]c1oc(CC(C)C)nc1C#N)c1cc([N+](=O)[O-])ccc1[O-] ZINC000758117663 1300789504 /nfs/dbraw/zinc/78/95/04/1300789504.db2.gz RYTNOSPJVAKHHN-UHFFFAOYSA-N -2 1 343.343 3.195 20 30 EGEDML CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000055550829 214329487 /nfs/dbraw/zinc/32/94/87/214329487.db2.gz HVOQCFRKUQRUGN-UHFFFAOYSA-N -2 1 344.392 3.181 20 30 EGEDML N#Cc1ccc([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2[O-])cc1 ZINC000436480379 270051569 /nfs/dbraw/zinc/05/15/69/270051569.db2.gz VUMNLHRBKRJGOJ-UHFFFAOYSA-N -2 1 342.298 3.083 20 30 EGEDML C=CCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)c1 ZINC000350014103 457143064 /nfs/dbraw/zinc/14/30/64/457143064.db2.gz HWWJHKOAXXTEKW-UHFFFAOYSA-N -2 1 347.392 3.059 20 30 EGEDML COc1ccc([O-])c(C(=O)/C=C/c2cccc(O[C@H](C)C(=O)[O-])c2)c1 ZINC000757466896 1300673934 /nfs/dbraw/zinc/67/39/34/1300673934.db2.gz AIWWWOYQJJTDQF-WAFBPQNNSA-N -2 1 342.347 3.149 20 30 EGEDML Cc1ccc([O-])c(C(=O)/C=C/c2cccc(OCCC(=O)[O-])c2)c1 ZINC000757475273 1300675381 /nfs/dbraw/zinc/67/53/81/1300675381.db2.gz IPRZUSXIXHGVJR-SOFGYWHQSA-N -2 1 326.348 3.450 20 30 EGEDML N#CCCc1ccc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)cc1 ZINC001167936730 1383772672 /nfs/dbraw/zinc/77/26/72/1383772672.db2.gz NLXWSIKXMXBIHM-UHFFFAOYSA-N -2 1 342.335 3.227 20 30 EGEDML CC(C)c1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000352603018 457495060 /nfs/dbraw/zinc/49/50/60/457495060.db2.gz GACFQPAFPHWWEE-UHFFFAOYSA-N -2 1 344.392 3.181 20 30 EGEDML COc1ccc(C(=O)/C=C\c2ccc([O-])c(F)c2)cc1CC(=O)[O-] ZINC000755581264 1300360767 /nfs/dbraw/zinc/36/07/67/1300360767.db2.gz LJYPURQQNRLIDH-DJWKRKHSSA-N -2 1 330.311 3.063 20 30 EGEDML CC(C)c1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000352603786 156375583 /nfs/dbraw/zinc/37/55/83/156375583.db2.gz OOJIEKANPVMVJK-UHFFFAOYSA-N -2 1 344.392 3.181 20 30 EGEDML COc1ccc([O-])c(C(=O)/C=C/c2cccc(OCCC(=O)[O-])c2)c1 ZINC000757467878 1300673245 /nfs/dbraw/zinc/67/32/45/1300673245.db2.gz MPURHEWOZHIKGH-FNORWQNLSA-N -2 1 342.347 3.150 20 30 EGEDML O=P([O-])([O-])C1(Nc2ccccc2CS)Cc2ccccc2C1 ZINC001167938417 1383773186 /nfs/dbraw/zinc/77/31/86/1383773186.db2.gz JIYJYLURHODVHY-UHFFFAOYSA-N -2 1 335.365 3.201 20 30 EGEDML COCC[C@H](Cc1cccc(-c2ccc([O-])c(C#N)c2)c1)C(=O)[O-] ZINC000571821188 317252195 /nfs/dbraw/zinc/25/21/95/317252195.db2.gz KOSJHTOYQVATKR-MRXNPFEDSA-N -2 1 325.364 3.211 20 30 EGEDML O=C([O-])C(F)(F)Oc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1 ZINC000730732707 575014984 /nfs/dbraw/zinc/01/49/84/575014984.db2.gz NOLCJWVPFQYETQ-XCVCLJGOSA-N -2 1 334.274 3.345 20 30 EGEDML C=C(C)COc1cccc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])c1 ZINC000736094692 575898717 /nfs/dbraw/zinc/89/87/17/575898717.db2.gz RDOFXHGDPJBUQB-UHFFFAOYSA-N -2 1 347.392 3.141 20 30 EGEDML C#Cc1cccc([N-]S(=O)(=O)c2cc(Cl)c(C)c(C(=O)[O-])c2)c1 ZINC000794867240 1309613343 /nfs/dbraw/zinc/61/33/43/1309613343.db2.gz VEIZUYPEPJCSCI-UHFFFAOYSA-N -2 1 349.795 3.129 20 30 EGEDML C=CCC1([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)o2)CCCCC1 ZINC001588769544 984134113 /nfs/dbraw/zinc/13/41/13/984134113.db2.gz YCWHQCHYNKGLOS-UHFFFAOYSA-N -2 1 347.820 3.189 20 30 EGEDML C=CCOc1cccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2C)c1 ZINC000357397133 457495274 /nfs/dbraw/zinc/49/52/74/457495274.db2.gz GKKBXSTWFKWONQ-UHFFFAOYSA-N -2 1 347.392 3.059 20 30 EGEDML CCOc1cc(CC(=O)[O-])c(-c2ccc([O-])c(C#N)c2)cc1OCC ZINC000577768413 459093701 /nfs/dbraw/zinc/09/37/01/459093701.db2.gz ATHAFQWKZIAXJO-UHFFFAOYSA-N -2 1 341.363 3.355 20 30 EGEDML O=C([O-])c1ccc(O)c(C(=O)/C=C\c2cccc(C(=O)[O-])c2Cl)c1 ZINC000787171247 1305700000 /nfs/dbraw/zinc/70/00/00/1305700000.db2.gz KBVJUFKNYDDFGN-XQRVVYSFSA-N -2 1 346.722 3.338 20 30 EGEDML O=C(C=Cc1ccc([O-])c(Cl)c1)c1ccc(-c2nn[n-]n2)s1 ZINC000826401285 1441613487 /nfs/dbraw/zinc/61/34/87/1441613487.db2.gz URNIXTARRIRADN-RQOWECAXSA-N -2 1 332.772 3.183 20 30 EGEDML O=C(C=Cc1ccc([O-])c(Cl)c1)c1ccc(-c2nnn[n-]2)s1 ZINC000826401285 1441613490 /nfs/dbraw/zinc/61/34/90/1441613490.db2.gz URNIXTARRIRADN-RQOWECAXSA-N -2 1 332.772 3.183 20 30 EGEDML COc1ccc([O-])c(C(=O)/C=C\c2cccc(O[C@@H](C)C(=O)[O-])c2)c1 ZINC000757466894 1300673660 /nfs/dbraw/zinc/67/36/60/1300673660.db2.gz AIWWWOYQJJTDQF-VFFGBVLKSA-N -2 1 342.347 3.149 20 30 EGEDML CC(=NNc1ccc(-c2nnn[n-]2)c(Cl)c1)c1ccc(O)c(F)c1 ZINC000823958148 1429274755 /nfs/dbraw/zinc/27/47/55/1429274755.db2.gz FCYXUXAKMUNKIV-UHFFFAOYSA-N -2 1 346.753 3.201 20 30 EGEDML C[C@@H](Oc1cccc(C(=O)/C=C\c2ccc([O-])c(F)c2)c1)C(=O)[O-] ZINC000755592174 1300361741 /nfs/dbraw/zinc/36/17/41/1300361741.db2.gz XTCLOOJAEAHMBF-JPVGGKMYSA-N -2 1 330.311 3.279 20 30 EGEDML O=C([O-])c1ccc(C(=O)/C=C/c2cccc(C(=O)[O-])c2Cl)c(O)c1 ZINC000806561046 1317501653 /nfs/dbraw/zinc/50/16/53/1317501653.db2.gz QTUXFJIKAMXHHZ-FNORWQNLSA-N -2 1 346.722 3.338 20 30 EGEDML [O-]c1cc(Cl)c(C=NNc2cccc(-c3nnn[n-]3)c2)cc1Cl ZINC000826510915 1443863690 /nfs/dbraw/zinc/86/36/90/1443863690.db2.gz RDKHYHJLOGSJRX-UHFFFAOYSA-N -2 1 349.181 3.325 20 30 EGEDML O=C([O-])COc1cccc(C(=O)/C=C\c2ccc([O-])c(Cl)c2)c1 ZINC000921261546 1322282361 /nfs/dbraw/zinc/28/23/61/1322282361.db2.gz LSVYOGBRNNKSCG-XQRVVYSFSA-N -2 1 332.739 3.405 20 30 EGEDML C[C@H](Oc1ccc(/C=C2/CCc3cc([O-])ccc3C2=O)cc1)C(=O)[O-] ZINC000794708899 602111124 /nfs/dbraw/zinc/11/11/24/602111124.db2.gz VALMPDJCUSIZLF-GQVHDAKQSA-N -2 1 338.359 3.457 20 30 EGEDML COc1ccc([O-])c(C(=O)/C=C\c2ccc(OCCC(=O)[O-])cc2)c1 ZINC000757467754 1300673548 /nfs/dbraw/zinc/67/35/48/1300673548.db2.gz JTOWUUZCVPTHOQ-YWEYNIOJSA-N -2 1 342.347 3.150 20 30 EGEDML C=CCCCCCCCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000813257188 1318522949 /nfs/dbraw/zinc/52/29/49/1318522949.db2.gz SZKSAZOIWJMAHD-UHFFFAOYSA-N -2 1 344.415 3.001 20 30 EGEDML N#Cc1cc([N-]S(=O)(=O)c2cc3c(s2)CCCC3)ccc1[O-] ZINC001187210631 1388072798 /nfs/dbraw/zinc/07/27/98/1388072798.db2.gz WKGPHRYGDWSIRH-UHFFFAOYSA-N -2 1 334.422 3.005 20 30 EGEDML O=C([O-])C(F)(F)Oc1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1 ZINC000730729627 575013390 /nfs/dbraw/zinc/01/33/90/575013390.db2.gz KLSNFUWBCYAJPZ-AUWJEWJLSA-N -2 1 348.257 3.065 20 30 EGEDML Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccc(OCCC(=O)[O-])cc1)O2 ZINC000915988907 1319580441 /nfs/dbraw/zinc/58/04/41/1319580441.db2.gz NQGRRMYHBYQHAT-SXGWCWSVSA-N -2 1 340.331 3.170 20 30 EGEDML O=C(C=Cc1ccc(F)c(-c2nnn[n-]2)c1)c1cc(Cl)ccc1[O-] ZINC000826401149 1442416578 /nfs/dbraw/zinc/41/65/78/1442416578.db2.gz QRFWOLCBPPTINZ-GORDUTHDSA-N -2 1 344.733 3.261 20 30 EGEDML C=CCOc1cccc([N-]S(=O)(=O)c2ccc(C)cc2C(=O)[O-])c1 ZINC000833379109 605184668 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