smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(F)cccc1C[N@@H+]1CCCC12COC2 ZINC001138127797 990885772 /nfs/dbraw/zinc/88/57/72/990885772.db2.gz QPCJXCULCKQLRG-UHFFFAOYSA-N 0 2 237.274 1.896 20 10 BDCDLN [O-]c1c(F)cccc1C[N@H+]1CCCC12COC2 ZINC001138127797 990885778 /nfs/dbraw/zinc/88/57/78/990885778.db2.gz QPCJXCULCKQLRG-UHFFFAOYSA-N 0 2 237.274 1.896 20 10 BDCDLN Oc1c(F)cccc1CN1CCCC12COC2 ZINC001138127797 990885782 /nfs/dbraw/zinc/88/57/82/990885782.db2.gz QPCJXCULCKQLRG-UHFFFAOYSA-N 0 2 237.274 1.896 20 10 BDCDLN O=C1CN(Cc2c(F)ccc(F)c2O)C1 ZINC001139684457 991314150 /nfs/dbraw/zinc/31/41/50/991314150.db2.gz VHGVIAWNTNSMEM-UHFFFAOYSA-N 0 2 213.183 1.055 20 10 BDCDLN CCN(Cc1c(F)ccc(F)c1O)C1COC1 ZINC001139686290 991317366 /nfs/dbraw/zinc/31/73/66/991317366.db2.gz SIRZORLWSMNJTA-UHFFFAOYSA-N 0 2 243.253 1.891 20 10 BDCDLN CC[N@H+](Cc1c(F)ccc(F)c1[O-])C1COC1 ZINC001139686290 991317373 /nfs/dbraw/zinc/31/73/73/991317373.db2.gz SIRZORLWSMNJTA-UHFFFAOYSA-N 0 2 243.253 1.891 20 10 BDCDLN CC[N@@H+](Cc1c(F)ccc(F)c1[O-])C1COC1 ZINC001139686290 991317382 /nfs/dbraw/zinc/31/73/82/991317382.db2.gz SIRZORLWSMNJTA-UHFFFAOYSA-N 0 2 243.253 1.891 20 10 BDCDLN CC[NH2+]CC[NH2+]Cc1cccc(F)c1O ZINC000841037184 587937723 /nfs/dbraw/zinc/93/77/23/587937723.db2.gz PURVAHRGLRTZAK-UHFFFAOYSA-N 0 2 212.268 1.230 20 10 BDCDLN C[C@H](C[NH2+]Cc1cccc(Cl)c1O)C(=O)[O-] ZINC000848638193 588403146 /nfs/dbraw/zinc/40/31/46/588403146.db2.gz QFSBHJIXZGQMFS-SSDOTTSWSA-N 0 2 243.690 1.856 20 10 BDCDLN COC(=O)CN(C)Cc1ccc(F)c(F)c1O ZINC000876586935 590218984 /nfs/dbraw/zinc/21/89/84/590218984.db2.gz KAGKAOWWFWHSDM-UHFFFAOYSA-N 0 2 245.225 1.275 20 10 BDCDLN O=[N+]([O-])c1ccc(O)c(CNc2c[nH]nn2)c1 ZINC001308545183 991025469 /nfs/dbraw/zinc/02/54/69/991025469.db2.gz YQHSRCYRRCBDFU-UHFFFAOYSA-N 0 2 235.203 1.031 20 10 BDCDLN Cc1cc(Cl)cc(C[NH2+][C@H](C)C[NH3+])c1O ZINC000841059306 587940836 /nfs/dbraw/zinc/94/08/36/587940836.db2.gz ALTLRGJZBWNQTK-MRVPVSSYSA-N 0 2 228.723 1.791 20 10 BDCDLN CCOC1CN(Cc2ccc(F)c(F)c2O)C1 ZINC000877580641 590364316 /nfs/dbraw/zinc/36/43/16/590364316.db2.gz VXASVVVWXFNQJC-UHFFFAOYSA-N 0 2 243.253 1.891 20 10 BDCDLN C[C@@H]1CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000703488865 712076393 /nfs/dbraw/zinc/07/63/93/712076393.db2.gz AYDALJIPHXUTTM-MRVPVSSYSA-N 0 2 243.253 1.891 20 10 BDCDLN CC[C@H]([NH2+]Cc1cccc(Cl)c1O)C(=O)[O-] ZINC001326502993 989589364 /nfs/dbraw/zinc/58/93/64/989589364.db2.gz QPSQJQLUCVRSOS-VIFPVBQESA-N 0 2 243.690 1.998 20 10 BDCDLN CN(Cc1cncnc1)Cc1cccc(F)c1O ZINC001138130557 990887419 /nfs/dbraw/zinc/88/74/19/990887419.db2.gz CQQOUWCBEUZGNF-UHFFFAOYSA-N 0 2 247.273 1.953 20 10 BDCDLN C[N@H+](Cc1cncnc1)Cc1cccc(F)c1[O-] ZINC001138130557 990887421 /nfs/dbraw/zinc/88/74/21/990887421.db2.gz CQQOUWCBEUZGNF-UHFFFAOYSA-N 0 2 247.273 1.953 20 10 BDCDLN C[N@@H+](Cc1cncnc1)Cc1cccc(F)c1[O-] ZINC001138130557 990887424 /nfs/dbraw/zinc/88/74/24/990887424.db2.gz CQQOUWCBEUZGNF-UHFFFAOYSA-N 0 2 247.273 1.953 20 10 BDCDLN Oc1c(F)ccc(F)c1CN1CCO[C@@H]2C[C@@H]21 ZINC001139686605 991317235 /nfs/dbraw/zinc/31/72/35/991317235.db2.gz CHUQIKFXYAHJAE-WDEREUQCSA-N 0 2 241.237 1.644 20 10 BDCDLN C[C@H]1CC[NH2+]C[C@H]1[NH2+]Cc1cccc(F)c1O ZINC000841059767 587941418 /nfs/dbraw/zinc/94/14/18/587941418.db2.gz WTTCMAKJPSOOEQ-JOYOIKCWSA-N 0 2 238.306 1.619 20 10 BDCDLN C[N@H+](CC1CC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846280026 588263687 /nfs/dbraw/zinc/26/36/87/588263687.db2.gz SJOWRKCIIRLQFX-UHFFFAOYSA-N 0 2 235.283 1.996 20 10 BDCDLN C[N@@H+](CC1CC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846280026 588263688 /nfs/dbraw/zinc/26/36/88/588263688.db2.gz SJOWRKCIIRLQFX-UHFFFAOYSA-N 0 2 235.283 1.996 20 10 BDCDLN Cc1[nH][nH]c(=O)c1Sc1ncc(Cl)s1 ZINC000918096833 642169616 /nfs/dbraw/zinc/16/96/16/642169616.db2.gz YHCJCWSEFBTHTQ-RXMQYKEDSA-N 0 2 247.732 1.763 20 10 BDCDLN C[C@H]1COCCN1Cc1ccc(F)c(F)c1O ZINC000703492421 712077356 /nfs/dbraw/zinc/07/73/56/712077356.db2.gz WEVRHTCFWAUGCK-QMMMGPOBSA-N 0 2 243.253 1.891 20 10 BDCDLN Oc1c(CN2CCOCC2)ccc(F)c1F ZINC000703448398 712076167 /nfs/dbraw/zinc/07/61/67/712076167.db2.gz TYCNQMPIQWSATI-UHFFFAOYSA-N 0 2 229.226 1.503 20 10 BDCDLN C[C@@H]1[NH2+]CCC[C@@H]1[NH2+]Cc1cccc(F)c1O ZINC000841063782 587941799 /nfs/dbraw/zinc/94/17/99/587941799.db2.gz OJUNBJJPPCLVMW-CABZTGNLSA-N 0 2 238.306 1.761 20 10 BDCDLN C[C@@H]([NH3+])CN(C)Cc1cc(Cl)cc(F)c1O ZINC000863652949 589307825 /nfs/dbraw/zinc/30/78/25/589307825.db2.gz ZXWVZMVVQYWXCI-SSDOTTSWSA-N 0 2 246.713 1.964 20 10 BDCDLN Cc1ccc(C[N@@H+]2C[C@@H]3CCC[NH2+][C@@H]3C2)c(O)c1 ZINC000876743885 590236582 /nfs/dbraw/zinc/23/65/82/590236582.db2.gz KLKPLDCJNHFVNA-GXTWGEPZSA-N 0 2 246.354 1.884 20 10 BDCDLN C[C@H]1CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000703488866 712076873 /nfs/dbraw/zinc/07/68/73/712076873.db2.gz AYDALJIPHXUTTM-QMMMGPOBSA-N 0 2 243.253 1.891 20 10 BDCDLN C[C@H]1COCCN1Cc1c(O)cc(F)cc1F ZINC001140583176 959005259 /nfs/dbraw/zinc/00/52/59/959005259.db2.gz YBLHEJPWVNQEAN-QMMMGPOBSA-N 0 2 243.253 1.891 20 10 BDCDLN Oc1c(CN2C[C@H]3C[C@@H](C2)O3)ccc(F)c1F ZINC001233078564 978463964 /nfs/dbraw/zinc/46/39/64/978463964.db2.gz ZNAZNGMKLIRXIU-DTORHVGOSA-N 0 2 241.237 1.644 20 10 BDCDLN C[C@@H]1COCCN1Cc1c(F)ccc(F)c1O ZINC001139685642 991321238 /nfs/dbraw/zinc/32/12/38/991321238.db2.gz RFZMTTYCXBFCHW-MRVPVSSYSA-N 0 2 243.253 1.891 20 10 BDCDLN C[C@@H]([NH2+]Cc1cccc(Cl)c1O)C(=O)[O-] ZINC000165157944 598198187 /nfs/dbraw/zinc/19/81/87/598198187.db2.gz OMFMMDPURROWJV-ZCFIWIBFSA-N 0 2 229.663 1.608 20 10 BDCDLN COC1CN(Cc2ccc(F)c(F)c2O)C1 ZINC000877578653 645800319 /nfs/dbraw/zinc/80/03/19/645800319.db2.gz ITOQDPNTBLUWKV-UHFFFAOYSA-N 0 2 229.226 1.501 20 10 BDCDLN C[C@H]([NH2+]CC(C)(C)[NH3+])c1ccc(F)cc1O ZINC000817959652 586852046 /nfs/dbraw/zinc/85/20/46/586852046.db2.gz FRDBJXXKQRFDQT-QMMMGPOBSA-N 0 2 226.295 1.919 20 10 BDCDLN Cc1ccc(C[NH2+][C@H]2CCC[N@@H+](C)C2)c(O)c1 ZINC000876961573 590261323 /nfs/dbraw/zinc/26/13/23/590261323.db2.gz INPGMPXLPVRDMC-ZDUSSCGKSA-N 0 2 234.343 1.884 20 10 BDCDLN Cn1cnnc1NCc1cc([N+](=O)[O-])ccc1O ZINC000162122597 632519367 /nfs/dbraw/zinc/51/93/67/632519367.db2.gz KNQXYJMFFZNYKI-UHFFFAOYSA-N 0 2 249.230 1.041 20 10 BDCDLN [O-]c1cccc(F)c1C[NH+]1CC2(CC(O)C2)C1 ZINC001137831789 990855052 /nfs/dbraw/zinc/85/50/52/990855052.db2.gz NPRSZCCPIVWMMO-UHFFFAOYSA-N 0 2 237.274 1.488 20 10 BDCDLN C[C@@H]([NH2+]CC(C)(C)[NH3+])c1ccc(F)cc1O ZINC000817959651 586851215 /nfs/dbraw/zinc/85/12/15/586851215.db2.gz FRDBJXXKQRFDQT-MRVPVSSYSA-N 0 2 226.295 1.919 20 10 BDCDLN C[C@H](C(=O)[O-])[N@H+](C)Cc1cccc(Cl)c1O ZINC000819895304 587001034 /nfs/dbraw/zinc/00/10/34/587001034.db2.gz FQERWMKCINOGMI-SSDOTTSWSA-N 0 2 243.690 1.951 20 10 BDCDLN C[C@H](C(=O)[O-])[N@@H+](C)Cc1cccc(Cl)c1O ZINC000819895304 587001039 /nfs/dbraw/zinc/00/10/39/587001039.db2.gz FQERWMKCINOGMI-SSDOTTSWSA-N 0 2 243.690 1.951 20 10 BDCDLN O=C([O-])CC[NH2+]Cc1cc(Cl)cc(F)c1O ZINC000821525210 587125697 /nfs/dbraw/zinc/12/56/97/587125697.db2.gz LMHVWFVVLZEESG-UHFFFAOYSA-N 0 2 247.653 1.749 20 10 BDCDLN O=C([O-])NCC[NH2+]Cc1cccc(Cl)c1O ZINC000834242915 587749981 /nfs/dbraw/zinc/74/99/81/587749981.db2.gz HJMGYFIPJHXPLD-UHFFFAOYSA-N 0 2 244.678 1.403 20 10 BDCDLN CCN1CC(=O)N[C@H]1c1ccc(F)c(F)c1O ZINC000864386625 589356948 /nfs/dbraw/zinc/35/69/48/589356948.db2.gz GKEABSBQJYUIJY-LLVKDONJSA-N 0 2 242.225 1.121 20 10 BDCDLN CC1(O)CN(Cc2ccc(F)c(F)c2O)C1 ZINC000877581178 590365303 /nfs/dbraw/zinc/36/53/03/590365303.db2.gz PIYRPBXDTCXPCG-UHFFFAOYSA-N 0 2 229.226 1.237 20 10 BDCDLN C[C@@H]1COCCN1Cc1c(O)cc(F)cc1F ZINC001140583175 959004175 /nfs/dbraw/zinc/00/41/75/959004175.db2.gz YBLHEJPWVNQEAN-MRVPVSSYSA-N 0 2 243.253 1.891 20 10 BDCDLN COC1(C)CN(Cc2c(F)ccc(F)c2O)C1 ZINC001139685546 991321056 /nfs/dbraw/zinc/32/10/56/991321056.db2.gz NPZHSGDRXBUGLS-UHFFFAOYSA-N 0 2 243.253 1.891 20 10 BDCDLN Cc1cc(O)c(C[NH2+]Cc2c[nH]nn2)cc1C ZINC000858197418 588938506 /nfs/dbraw/zinc/93/85/06/588938506.db2.gz DKKATCTVXCFSRS-UHFFFAOYSA-N 0 2 232.287 1.417 20 10 BDCDLN O=C(N=c1cc[nH]cc1)c1c(F)ccc(O)c1O ZINC000789946651 585954601 /nfs/dbraw/zinc/95/46/01/585954601.db2.gz ITAUDUBDLITSQI-UHFFFAOYSA-N 0 2 248.213 1.306 20 10 BDCDLN C[C@H]([NH2+]CCC(=O)[O-])c1cc(F)cc(F)c1O ZINC001589127052 982631034 /nfs/dbraw/zinc/63/10/34/982631034.db2.gz UTLUHPHEFYGGPD-LURJTMIESA-N 0 2 245.225 1.796 20 10 BDCDLN Oc1c(F)ccc(F)c1CN1C[C@H]2C[C@@H](C1)O2 ZINC001139686313 991316598 /nfs/dbraw/zinc/31/65/98/991316598.db2.gz ULXZEIKPZCEDGG-OCAPTIKFSA-N 0 2 241.237 1.644 20 10 BDCDLN C[C@@H]([NH3+])[C@@H](C)[NH2+]Cc1cccc(F)c1O ZINC000841076129 584742046 /nfs/dbraw/zinc/74/20/46/584742046.db2.gz ASDWYSWNJYHMOZ-HTQZYQBOSA-N 0 2 212.268 1.357 20 10 BDCDLN CC[N@H+](CC[NH3+])Cc1c(O)cccc1OC ZINC000863645251 589307033 /nfs/dbraw/zinc/30/70/33/589307033.db2.gz UCACXGHOMIUNHY-UHFFFAOYSA-N 0 2 224.304 1.181 20 10 BDCDLN CC[NH+](CC)c1ccc(OCC(=O)[O-])cc1 ZINC000086685134 957974108 /nfs/dbraw/zinc/97/41/08/957974108.db2.gz BXJRVQXQNXFFPF-UHFFFAOYSA-N 0 2 223.272 1.996 20 10 BDCDLN O=C1N=NC(Sc2ncc(Cl)s2)N1 ZINC000306290869 359527737 /nfs/dbraw/zinc/52/77/37/359527737.db2.gz QIWNOGCLPKTYAD-UHFFFAOYSA-N 0 2 234.693 1.771 20 10 BDCDLN O=c1[nH]nc(Sc2ncc(Cl)s2)[nH]1 ZINC000306290869 359527738 /nfs/dbraw/zinc/52/77/38/359527738.db2.gz QIWNOGCLPKTYAD-UHFFFAOYSA-N 0 2 234.693 1.771 20 10 BDCDLN Cc1n[nH]c(NC(=O)C2=CC(=O)CS2)n1 ZINC000741285835 585112554 /nfs/dbraw/zinc/11/25/54/585112554.db2.gz OIJNXXHMVKQGBU-UHFFFAOYSA-N 0 2 224.245 1.133 20 10 BDCDLN C[C@@H]1CC[NH2+]C[C@H]1[NH2+]Cc1cccc(F)c1O ZINC000841059760 587940770 /nfs/dbraw/zinc/94/07/70/587940770.db2.gz WTTCMAKJPSOOEQ-BXKDBHETSA-N 0 2 238.306 1.619 20 10 BDCDLN C[C@@H](C[NH3+])[NH2+]Cc1cccc(Cl)c1O ZINC000841062785 587941570 /nfs/dbraw/zinc/94/15/70/587941570.db2.gz GDVWGDWBEOWAGN-ZETCQYMHSA-N 0 2 214.696 1.482 20 10 BDCDLN C[C@H]([NH2+]Cc1cccc(Cl)c1O)C(=O)[O-] ZINC000165157830 598219664 /nfs/dbraw/zinc/21/96/64/598219664.db2.gz OMFMMDPURROWJV-LURJTMIESA-N 0 2 229.663 1.608 20 10 BDCDLN Oc1c(F)ccc(F)c1CN1CC(F)C1 ZINC001139684136 991313648 /nfs/dbraw/zinc/31/36/48/991313648.db2.gz HXWFYDZKNSKXRH-UHFFFAOYSA-N 0 2 217.190 1.824 20 10 BDCDLN O=[N+]([O-])c1ccc([O-])c(C[NH2+]CC(F)F)c1 ZINC000839089933 585090423 /nfs/dbraw/zinc/09/04/23/585090423.db2.gz DMUZXDZLNPOAKD-UHFFFAOYSA-N 0 2 232.186 1.655 20 10 BDCDLN C[C@@H]([NH2+]Cc1cc(Cl)cc(F)c1O)C(=O)[O-] ZINC000820917369 587081301 /nfs/dbraw/zinc/08/13/01/587081301.db2.gz DESXGTMMGVEOOI-RXMQYKEDSA-N 0 2 247.653 1.747 20 10 BDCDLN O=C([O-])c1ccc(O)c(C[N@@H+]2CCO[C@H]3C[C@H]32)c1 ZINC001231565745 965269547 /nfs/dbraw/zinc/26/95/47/965269547.db2.gz BHGIUVVKCLHVJD-PWSUYJOCSA-N 0 2 249.266 1.064 20 10 BDCDLN O=C([O-])c1ccc(O)c(C[N@H+]2CCO[C@H]3C[C@H]32)c1 ZINC001231565745 965269559 /nfs/dbraw/zinc/26/95/59/965269559.db2.gz BHGIUVVKCLHVJD-PWSUYJOCSA-N 0 2 249.266 1.064 20 10 BDCDLN Cn1[nH]cnc1=Nc1cccc(Cl)c1O ZINC001210216487 969836013 /nfs/dbraw/zinc/83/60/13/969836013.db2.gz HHJSJSOFJZANSU-UHFFFAOYSA-N 0 2 224.651 1.340 20 10 BDCDLN C[NH+]1CCC([N@@H+]2CCc3cccc(O)c3C2)CC1 ZINC001256210970 970716938 /nfs/dbraw/zinc/71/69/38/970716938.db2.gz OZKIIDGVWRKDKP-UHFFFAOYSA-N 0 2 246.354 1.845 20 10 BDCDLN C[NH+]1CCC([N@H+]2CCc3cccc(O)c3C2)CC1 ZINC001256210970 970716950 /nfs/dbraw/zinc/71/69/50/970716950.db2.gz OZKIIDGVWRKDKP-UHFFFAOYSA-N 0 2 246.354 1.845 20 10 BDCDLN CC[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000846279417 588263660 /nfs/dbraw/zinc/26/36/60/588263660.db2.gz CYDKMANHLODIBW-UHFFFAOYSA-N 0 2 209.245 1.606 20 10 BDCDLN CC[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000846279417 588263661 /nfs/dbraw/zinc/26/36/61/588263661.db2.gz CYDKMANHLODIBW-UHFFFAOYSA-N 0 2 209.245 1.606 20 10 BDCDLN C[C@@H](C[NH2+]Cc1cccc(Cl)c1O)C(=O)[O-] ZINC000848638195 588403230 /nfs/dbraw/zinc/40/32/30/588403230.db2.gz QFSBHJIXZGQMFS-ZETCQYMHSA-N 0 2 243.690 1.856 20 10 BDCDLN CC1(O)CN(Cc2c(F)ccc(F)c2O)C1 ZINC001139684692 991307664 /nfs/dbraw/zinc/30/76/64/991307664.db2.gz 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