smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NC(=O)c2c(O)cc3ccccc3c2[O-])c(O)c1 ZINC001154027978 1088447563 /nfs/dbraw/zinc/44/75/63/1088447563.db2.gz LHAAYCSVTDWXDP-UHFFFAOYSA-N -1 2 320.304 3.081 20 30 DGEDLM C[C@@H]([NH2+]Cc1ccn(C2CCCC2)n1)c1cccc(C#N)c1O ZINC000866308040 622090148 /nfs/dbraw/zinc/09/01/48/622090148.db2.gz OYYPQJCUKUPRLK-CYBMUJFWSA-N -1 2 310.401 3.426 20 30 DGEDLM CC1(C#N)CC[NH+](Cc2cccc(O)c2Br)CC1 ZINC000459462353 243379444 /nfs/dbraw/zinc/37/94/44/243379444.db2.gz LDCYTUGNDMPKQT-UHFFFAOYSA-N -1 2 309.207 3.280 20 30 DGEDLM CC(C)c1csc([C@H](C#N)C(=O)C2CCC(C(=O)[O-])CC2)n1 ZINC000833511511 629613923 /nfs/dbraw/zinc/61/39/23/629613923.db2.gz WJFOYBTXGUGUNY-HTAVTVPLSA-N -1 2 320.414 3.334 20 30 DGEDLM O=C(/C=C\c1ccc([N+](=O)[O-])c([O-])c1)c1ccc(O)c(F)c1 ZINC000255840636 655910549 /nfs/dbraw/zinc/91/05/49/655910549.db2.gz BEPUQZKASGFSAX-DJWKRKHSSA-N -1 2 303.245 3.041 20 30 DGEDLM Cc1csc(C(C#N)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)n1 ZINC001607927873 1193268426 /nfs/dbraw/zinc/26/84/26/1193268426.db2.gz PPRCNHSVGOJDQS-SOISORPOSA-N -1 2 318.398 3.053 20 30 DGEDLM Cc1csc([C@@H](C#N)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)n1 ZINC001607927873 1193268427 /nfs/dbraw/zinc/26/84/27/1193268427.db2.gz PPRCNHSVGOJDQS-SOISORPOSA-N -1 2 318.398 3.053 20 30 DGEDLM CCOc1ccc(C(=O)[O-])cc1NC1=C(C#N)C(=O)CS1 ZINC001214270734 1093746721 /nfs/dbraw/zinc/74/67/21/1093746721.db2.gz MHHLQCKQIJWSPR-UHFFFAOYSA-N -1 2 304.327 3.166 20 30 DGEDLM C#CC[N@@H+](Cc1nc2c3ccccc3oc2c(=O)[nH]1)C1CCCC1 ZINC000155812671 432575221 /nfs/dbraw/zinc/57/52/21/432575221.db2.gz MDXGAEAHWLRPSC-UHFFFAOYSA-N -1 2 321.380 3.047 20 30 DGEDLM C=CC[N@H+](Cc1ccc(OC)cc1)[C@H](C)c1nc(C)cc(=O)[nH]1 ZINC000298104363 433049911 /nfs/dbraw/zinc/04/99/11/433049911.db2.gz LQRHIKZDBCIWOC-CQSZACIVSA-N -1 2 313.401 3.248 20 30 DGEDLM O=C([O-])c1ccc(C(=O)/C=C/c2ccc(O)c(Cl)c2)c(O)c1 ZINC000806560936 617634863 /nfs/dbraw/zinc/63/48/63/617634863.db2.gz QASUIZWUWGXXJG-ORCRQEGFSA-N -1 2 318.712 3.346 20 30 DGEDLM Cc1cc([O-])cc2c1C(=O)C(=NNc1c(F)cccc1Cl)O2 ZINC000769827340 622566149 /nfs/dbraw/zinc/56/61/49/622566149.db2.gz SWRXESKYVMTVKH-UHFFFAOYSA-N -1 2 320.707 3.494 20 30 DGEDLM N#CC(C(=O)c1ccc(C(=O)[O-])cc1F)c1nc2ccccc2o1 ZINC001601047283 1192913780 /nfs/dbraw/zinc/91/37/80/1192913780.db2.gz LUQXXLWUWQIPPM-LLVKDONJSA-N -1 2 324.267 3.155 20 30 DGEDLM O=C(c1cccc2[nH+]ccn21)N(O)Cc1ccccc1Cl ZINC001639054291 1194748599 /nfs/dbraw/zinc/74/85/99/1194748599.db2.gz FEPVEEUBJFRZJS-UHFFFAOYSA-N -1 2 301.733 3.019 20 30 DGEDLM N#C[C@@H](C(=O)CCCCC(=O)[O-])c1nc2cc(F)ccc2s1 ZINC001594601645 956137535 /nfs/dbraw/zinc/13/75/35/956137535.db2.gz PDRKOKMRIZETSH-JTQLQIEISA-N -1 2 320.345 3.257 20 30 DGEDLM CC(C)(C)c1cnc(C(C#N)C(=O)[C@@H](C(=O)[O-])C(C)(C)C)s1 ZINC001588741436 961171380 /nfs/dbraw/zinc/17/13/80/961171380.db2.gz DAYKXDOVOAPJEF-ONGXEEELSA-N -1 2 322.430 3.364 20 30 DGEDLM CC(C)c1csc(C(C#N)C(=O)[C@H](C(=O)[O-])C2CCCC2)n1 ZINC001588974021 962675438 /nfs/dbraw/zinc/67/54/38/962675438.db2.gz AVRVFCCJKYXYNZ-DGCLKSJQSA-N -1 2 320.414 3.334 20 30 DGEDLM N#CC[C@@H](Oc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC001234332551 1098537986 /nfs/dbraw/zinc/53/79/86/1098537986.db2.gz PWSBZMVMNFKLIZ-OAHLLOKOSA-N -1 2 319.253 3.192 20 30 DGEDLM N#CC[C@@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC001234332551 1098537990 /nfs/dbraw/zinc/53/79/90/1098537990.db2.gz PWSBZMVMNFKLIZ-OAHLLOKOSA-N -1 2 319.253 3.192 20 30 DGEDLM CC(C)c1csc([C@H](C#N)C(=O)CC2(NC(=O)[O-])CCC2)n1 ZINC000824475983 628664039 /nfs/dbraw/zinc/66/40/39/628664039.db2.gz DVZQTBJAUBLPON-SNVBAGLBSA-N -1 2 321.402 3.023 20 30 DGEDLM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1cc(F)ccc1O ZINC000156668381 658933350 /nfs/dbraw/zinc/93/33/50/658933350.db2.gz FUWIEMRKFPCXNJ-DAFODLJHSA-N -1 2 303.245 3.041 20 30 DGEDLM C#CC[N@@H+](Cc1nc(C)cc(=O)[nH]1)[C@@H]1CCCc2ccccc21 ZINC001473826019 1181581470 /nfs/dbraw/zinc/58/14/70/1181581470.db2.gz JBMJBTJZTHQVAC-QGZVFWFLSA-N -1 2 307.397 3.003 20 30 DGEDLM N#CC[C@H](Oc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC001234332524 1098537715 /nfs/dbraw/zinc/53/77/15/1098537715.db2.gz PWSBZMVMNFKLIZ-HNNXBMFYSA-N -1 2 319.253 3.192 20 30 DGEDLM N#CC[C@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC001234332524 1098537716 /nfs/dbraw/zinc/53/77/16/1098537716.db2.gz PWSBZMVMNFKLIZ-HNNXBMFYSA-N -1 2 319.253 3.192 20 30 DGEDLM N#Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2O)ccc1[O-] ZINC001193511974 1100758173 /nfs/dbraw/zinc/75/81/73/1100758173.db2.gz IRBCASIRPVDRMA-UHFFFAOYSA-N -1 2 322.242 3.241 20 30 DGEDLM Oc1ccc(F)c(C=NNc2nc3cc(F)c(F)cc3[nH]2)c1F ZINC000794488759 661087219 /nfs/dbraw/zinc/08/72/19/661087219.db2.gz LOGOOGRXFYCLNP-UHFFFAOYSA-N -1 2 324.237 3.271 20 30 DGEDLM O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1cc(F)ccc1O ZINC000255674271 655888714 /nfs/dbraw/zinc/88/87/14/655888714.db2.gz FUWIEMRKFPCXNJ-RJRFIUFISA-N -1 2 303.245 3.041 20 30 DGEDLM C=C(Cl)C[N@H+]1CC[C@H](N(CCC)C(=O)c2ccccc2O)C1 ZINC001664656588 1197027435 /nfs/dbraw/zinc/02/74/35/1197027435.db2.gz ONQXFEWZVAMRPJ-AWEZNQCLSA-N -1 2 322.836 3.071 20 30 DGEDLM N#CCCCCCC(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1 ZINC000588460416 400216673 /nfs/dbraw/zinc/21/66/73/400216673.db2.gz IYBICIAIIVUKEW-UHFFFAOYSA-N -1 2 319.315 3.162 20 30 DGEDLM CC(C)(C)OC(=O)N1CCC[C@H]1C/[NH+]=C/c1ccccc1O ZINC000170963929 333043013 /nfs/dbraw/zinc/04/30/13/333043013.db2.gz BZACZMLGEQJRRO-BGARDKSCSA-N -1 2 304.390 3.211 20 30 DGEDLM O=C([O-])CCc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000739753449 574911962 /nfs/dbraw/zinc/91/19/62/574911962.db2.gz JHRXNFDLOXDUTJ-UHFFFAOYSA-N -1 2 314.297 3.068 20 30 DGEDLM N#C[C@@H](C(=O)CCCCC(=O)[O-])c1nc2ccccc2s1 ZINC001605575846 973841791 /nfs/dbraw/zinc/84/17/91/973841791.db2.gz FVBCRKMKKDYCFV-JTQLQIEISA-N -1 2 302.355 3.118 20 30 DGEDLM C#C[C@H](C)[N@H+](C)Cc1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000491633431 435781576 /nfs/dbraw/zinc/78/15/76/435781576.db2.gz QXYVQWQIELDYRH-JTQLQIEISA-N -1 2 313.382 3.110 20 30 DGEDLM O=C([O-])c1ccc(O)c(C(=O)/C=C/c2ccc(O)c(Cl)c2)c1 ZINC000757475140 621715890 /nfs/dbraw/zinc/71/58/90/621715890.db2.gz XYCATDVSHSVPGZ-DAFODLJHSA-N -1 2 318.712 3.346 20 30 DGEDLM Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1C(=O)[O-] ZINC000832937718 629536308 /nfs/dbraw/zinc/53/63/08/629536308.db2.gz CBFWELWBAOWMIQ-UHFFFAOYSA-N -1 2 300.270 3.058 20 30 DGEDLM O=C(/C=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccc(F)cc1[O-] ZINC000156715589 658940532 /nfs/dbraw/zinc/94/05/32/658940532.db2.gz PEQTUZGNVPEPPI-QHHAFSJGSA-N -1 2 303.245 3.041 20 30 DGEDLM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(O)c(F)c1 ZINC000170851877 659928173 /nfs/dbraw/zinc/92/81/73/659928173.db2.gz CLAILRXPWRHOAA-DAFODLJHSA-N -1 2 303.245 3.041 20 30 DGEDLM CC(C)c1csc(C(C#N)C(=O)[C@H](C(=O)[O-])C(C)(C)C)n1 ZINC001603106999 972182156 /nfs/dbraw/zinc/18/21/56/972182156.db2.gz IEUBRZFXKRMNDQ-MWLCHTKSSA-N -1 2 308.403 3.190 20 30 DGEDLM CC(C)c1csc(C(C#N)C(=O)[C@@H](C(=O)[O-])C2CCCC2)n1 ZINC001588974025 962675593 /nfs/dbraw/zinc/67/55/93/962675593.db2.gz AVRVFCCJKYXYNZ-YPMHNXCESA-N -1 2 320.414 3.334 20 30 DGEDLM N#C[C@H](C(=O)CCCC(=O)[O-])c1nc2cc(Cl)ccc2s1 ZINC001605575876 973841464 /nfs/dbraw/zinc/84/14/64/973841464.db2.gz FGDSUBRTHSRDDD-SECBINFHSA-N -1 2 322.773 3.381 20 30 DGEDLM CC(C)c1csc([C@@H](C#N)C(=O)CCC(C)(C)NC(=O)[O-])n1 ZINC000824476216 628663981 /nfs/dbraw/zinc/66/39/81/628663981.db2.gz ILGLYPQVUOFUJM-JTQLQIEISA-N -1 2 323.418 3.269 20 30 DGEDLM N#CC1=C(Nc2ccc(C3(C(=O)[O-])CC3)cc2)SCC1=O ZINC001176584516 1098380730 /nfs/dbraw/zinc/38/07/30/1098380730.db2.gz OEEPCUYPWOEQDX-UHFFFAOYSA-N -1 2 300.339 3.185 20 30 DGEDLM C=CCO[C@H]1CC[N@H+](Cc2cc(Cl)cc(C(C)=O)c2O)C1 ZINC001320897523 1107180934 /nfs/dbraw/zinc/18/09/34/1107180934.db2.gz FMOBMKMAFNVMPJ-AWEZNQCLSA-N -1 2 309.793 3.025 20 30 DGEDLM O=C([O-])Nc1cc(N=Cc2cc([N+](=O)[O-])ccc2O)ccc1F ZINC000740003822 574918037 /nfs/dbraw/zinc/91/80/37/574918037.db2.gz UTEUXLXFOBEWRD-UHFFFAOYSA-N -1 2 319.248 3.280 20 30 DGEDLM O=C(/C=C\c1ccc([N+](=O)[O-])c(O)c1)c1cc(F)cc(F)c1[O-] ZINC000757474479 621715475 /nfs/dbraw/zinc/71/54/75/621715475.db2.gz BSIUCNKYHJOCEI-RQOWECAXSA-N -1 2 321.235 3.180 20 30 DGEDLM C[C@H]([NH2+]Cc1ccn(C2CCCC2)n1)c1cccc(C#N)c1O ZINC000866308041 622090328 /nfs/dbraw/zinc/09/03/28/622090328.db2.gz OYYPQJCUKUPRLK-ZDUSSCGKSA-N -1 2 310.401 3.426 20 30 DGEDLM CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)n1 ZINC000827139267 628927349 /nfs/dbraw/zinc/92/73/49/628927349.db2.gz IPAAQXVQCGSMEQ-IJLUTSLNSA-N -1 2 320.414 3.334 20 30 DGEDLM CCC(=NN[C@H](CC)C(=O)[O-])c1cc(Cl)cc(Cl)c1O ZINC000793080519 661004170 /nfs/dbraw/zinc/00/41/70/661004170.db2.gz ZWVVAWXYNGELPY-LLVKDONJSA-N -1 2 319.188 3.266 20 30 DGEDLM C=C[C@@H](Oc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC001234336153 1098538706 /nfs/dbraw/zinc/53/87/06/1098538706.db2.gz PJQJNYDJZBEHRJ-OAHLLOKOSA-N -1 2 306.254 3.464 20 30 DGEDLM C=C[C@@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC001234336153 1098538707 /nfs/dbraw/zinc/53/87/07/1098538707.db2.gz PJQJNYDJZBEHRJ-OAHLLOKOSA-N -1 2 306.254 3.464 20 30 DGEDLM C=C[C@H](Oc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC001234336147 1098539090 /nfs/dbraw/zinc/53/90/90/1098539090.db2.gz PJQJNYDJZBEHRJ-HNNXBMFYSA-N -1 2 306.254 3.464 20 30 DGEDLM C=C[C@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC001234336147 1098539095 /nfs/dbraw/zinc/53/90/95/1098539095.db2.gz PJQJNYDJZBEHRJ-HNNXBMFYSA-N -1 2 306.254 3.464 20 30 DGEDLM Cc1ccc(C(=O)[O-])cc1N=Cc1cc([N+](=O)[O-])ccc1O ZINC001600349333 1192835108 /nfs/dbraw/zinc/83/51/08/1192835108.db2.gz QQJBPYZJTXBCKU-UHFFFAOYSA-N -1 2 300.270 3.058 20 30 DGEDLM CC(C)c1csc([C@@H](C#N)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])n1 ZINC001604012432 1193045103 /nfs/dbraw/zinc/04/51/03/1193045103.db2.gz MSSPXJCBCJNLLJ-TUAOUCFPSA-N -1 2 320.414 3.334 20 30 DGEDLM N#C[C@H](C(=O)CCCCC(=O)[O-])c1nc2ccccc2s1 ZINC001605575855 973841482 /nfs/dbraw/zinc/84/14/82/973841482.db2.gz FVBCRKMKKDYCFV-SNVBAGLBSA-N -1 2 302.355 3.118 20 30 DGEDLM N#C[C@@H](C(=O)CCCC(=O)[O-])c1nc2cc(Cl)ccc2s1 ZINC001605575877 973841766 /nfs/dbraw/zinc/84/17/66/973841766.db2.gz FGDSUBRTHSRDDD-VIFPVBQESA-N -1 2 322.773 3.381 20 30 DGEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1)c1nc(C2CC2)cs1 ZINC001601045345 1192913551 /nfs/dbraw/zinc/91/35/51/1192913551.db2.gz AXINKOFKEBBFDQ-IJLUTSLNSA-N -1 2 318.398 3.088 20 30 DGEDLM C=C[C@H](C#CC(C)(C)C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234337306 1098539106 /nfs/dbraw/zinc/53/91/06/1098539106.db2.gz YZXMLEQMYQORFL-GFCCVEGCSA-N -1 2 310.286 3.141 20 30 DGEDLM C=C[C@H](C#CC(C)(C)C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234337306 1098539110 /nfs/dbraw/zinc/53/91/10/1098539110.db2.gz YZXMLEQMYQORFL-GFCCVEGCSA-N -1 2 310.286 3.141 20 30 DGEDLM C=CCO[C@@H]1CC[N@H+](Cc2cc(Cl)cc(C(C)=O)c2O)C1 ZINC001320897524 1107180625 /nfs/dbraw/zinc/18/06/25/1107180625.db2.gz FMOBMKMAFNVMPJ-CQSZACIVSA-N -1 2 309.793 3.025 20 30 DGEDLM O=C(/C=C/c1ccc([N+](=O)[O-])c(O)c1)c1cc(F)cc(F)c1[O-] ZINC000757474476 621715391 /nfs/dbraw/zinc/71/53/91/621715391.db2.gz BSIUCNKYHJOCEI-DUXPYHPUSA-N -1 2 321.235 3.180 20 30 DGEDLM N#CC(C(=O)c1ccc(C(=O)[O-])cc1F)c1nc2ccccc2o1 ZINC001601047284 1192913635 /nfs/dbraw/zinc/91/36/35/1192913635.db2.gz LUQXXLWUWQIPPM-NSHDSACASA-N -1 2 324.267 3.155 20 30 DGEDLM Cc1ccc(N2CCC[C@H](Oc3cccc(/C=N/O)c3)C2)[nH+]c1 ZINC001226117143 1096616899 /nfs/dbraw/zinc/61/68/99/1096616899.db2.gz YONMZXYDCNMTMW-RONKMWSCSA-N -1 2 311.385 3.246 20 30 DGEDLM C=C[C@@H](C#CC(C)(C)C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234337322 1098539292 /nfs/dbraw/zinc/53/92/92/1098539292.db2.gz YZXMLEQMYQORFL-LBPRGKRZSA-N -1 2 310.286 3.141 20 30 DGEDLM C=C[C@@H](C#CC(C)(C)C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234337322 1098539296 /nfs/dbraw/zinc/53/92/96/1098539296.db2.gz YZXMLEQMYQORFL-LBPRGKRZSA-N -1 2 310.286 3.141 20 30 DGEDLM C=C(C)C[NH+]1CCC(Nc2nc(C3CCCC3)ns2)CC1 ZINC000420604900 433224442 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