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(OC(F)(F)F)nccc1C(F)(F)F ZINC000309184667 342904445 /nfs/dbraw/zinc/90/44/45/342904445.db2.gz HXRDCNASTLAJIX-UHFFFAOYSA-N -1 1 247.094 2.705 10 0 BFAEMM O=C1c2ccc([O-])cc2CC[C@H]1c1cccnc1 ZINC000165569634 343180378 /nfs/dbraw/zinc/18/03/78/343180378.db2.gz WARDADVFJOZTCQ-AWEZNQCLSA-N -1 1 239.274 2.700 10 0 BFAEMM O=c1[n-]c(=S)cc(-c2ccccc2Cl)[nH]1 ZINC000409437013 343841774 /nfs/dbraw/zinc/84/17/74/343841774.db2.gz BDVLYRDDRPBRMV-UHFFFAOYSA-N -1 1 238.699 2.791 10 0 BFAEMM COC(=O)c1c(C2CC2)n[nH]c1-c1cccs1 ZINC000409438705 343844837 /nfs/dbraw/zinc/84/48/37/343844837.db2.gz FGBYWEXNUNUIPJ-UHFFFAOYSA-N -1 1 248.307 2.802 10 0 BFAEMM COc1ccc(Cl)c(Br)c1[O-] ZINC000217051649 344460517 /nfs/dbraw/zinc/46/05/17/344460517.db2.gz FCFJVPJSXYZBPS-UHFFFAOYSA-N -1 1 237.480 2.817 10 0 BFAEMM Cc1[n-]n(C)c(=O)c1-c1cc(F)ccc1C ZINC000675053623 537887252 /nfs/dbraw/zinc/88/72/52/537887252.db2.gz JKHWNPXFIOGJHE-UHFFFAOYSA-N -1 1 220.247 2.549 10 0 BFAEMM [O-]c1cnc(Br)c(C(F)(F)F)c1 ZINC000238728977 345120022 /nfs/dbraw/zinc/12/00/22/345120022.db2.gz GEODJYNOFUSNSI-UHFFFAOYSA-N -1 1 241.994 2.569 10 0 BFAEMM Nc1cc(Cl)c([O-])c(C(F)(F)F)c1 ZINC000034154623 346210486 /nfs/dbraw/zinc/21/04/86/346210486.db2.gz VZTQQXJTENPIEL-UHFFFAOYSA-N -1 1 211.570 2.647 10 0 BFAEMM S=c1[n-]nc(Cl)cc1-c1ccoc1 ZINC000236646390 346278499 /nfs/dbraw/zinc/27/84/99/346278499.db2.gz GZFNNSOHGUHOSX-UHFFFAOYSA-N -1 1 212.661 2.679 10 0 BFAEMM CCC(CC)c1nc2cc(C)c(C)c([O-])n2n1 ZINC000725242924 537990057 /nfs/dbraw/zinc/99/00/57/537990057.db2.gz ALBQHNDONYIISA-UHFFFAOYSA-N -1 1 233.315 2.955 10 0 BFAEMM CC[C@H](C)c1nc2cc(C3CC3)cc([O-])n2n1 ZINC000725243183 537990814 /nfs/dbraw/zinc/99/08/14/537990814.db2.gz NZHUNADYTXUSDR-QMMMGPOBSA-N -1 1 231.299 2.826 10 0 BFAEMM [O-]c1ccc(F)cc1-c1nnc(Cl)s1 ZINC000150003744 347585952 /nfs/dbraw/zinc/58/59/52/347585952.db2.gz PJPMXTUJFHMJAM-UHFFFAOYSA-N -1 1 230.651 2.703 10 0 BFAEMM CCC[C@H](C)c1nc2cc(C)c(C)c([O-])n2n1 ZINC000725243307 537992751 /nfs/dbraw/zinc/99/27/51/537992751.db2.gz WCDIGHNFFPHTIB-QMMMGPOBSA-N -1 1 233.315 2.955 10 0 BFAEMM [O-]c1cc(Cl)cc2[nH]nc(Br)c21 ZINC000014984181 350440442 /nfs/dbraw/zinc/44/04/42/350440442.db2.gz ZWKNZKKDLRLVFN-UHFFFAOYSA-N -1 1 247.479 2.684 10 0 BFAEMM O=C([O-])N1c2ccccc2CC[C@@H]1c1cnc[nH]1 ZINC000616667322 351224058 /nfs/dbraw/zinc/22/40/58/351224058.db2.gz HVVKWDVYGQXIOR-GFCCVEGCSA-N -1 1 243.266 2.582 10 0 BFAEMM CC(C)CSCC(=O)c1ccc([O-])cc1 ZINC000035224997 356421328 /nfs/dbraw/zinc/42/13/28/356421328.db2.gz RJELJQZXCMMTDK-UHFFFAOYSA-N -1 1 224.325 2.964 10 0 BFAEMM FC(F)c1n[n-]c(=S)n1C1CCCC1 ZINC000685949749 538893157 /nfs/dbraw/zinc/89/31/57/538893157.db2.gz ISEWZMOYZLFXQW-UHFFFAOYSA-N -1 1 219.260 2.620 10 0 BFAEMM CC/C=C/[C@H]([N-]C(=O)C(F)(F)F)C(C)C ZINC000584622472 358290558 /nfs/dbraw/zinc/29/05/58/358290558.db2.gz YWPJJXZGRXZRPL-GJIOHYHPSA-N -1 1 223.238 2.656 10 0 BFAEMM CC/C=C/[C@@H]([N-]C(=O)C(F)(F)F)C(C)C ZINC000584622473 358290805 /nfs/dbraw/zinc/29/08/05/358290805.db2.gz YWPJJXZGRXZRPL-HQZHTGGTSA-N -1 1 223.238 2.656 10 0 BFAEMM O=C1c2ccc([O-])cc2C[C@@H]1c1ccccc1 ZINC000584618271 358284165 /nfs/dbraw/zinc/28/41/65/358284165.db2.gz RROUTDQVFUUUCO-CQSZACIVSA-N -1 1 224.259 2.915 10 0 BFAEMM CC(C)(C)Cn1c(=S)[n-]nc1C1CC1 ZINC000040494703 358762437 /nfs/dbraw/zinc/76/24/37/358762437.db2.gz QMTNRDVFORBDGB-UHFFFAOYSA-N -1 1 211.334 2.864 10 0 BFAEMM CCOc1cc([O-])c(F)c(Br)c1 ZINC000306387869 372015138 /nfs/dbraw/zinc/01/51/38/372015138.db2.gz MOVOGUKSBICJLF-UHFFFAOYSA-N -1 1 235.052 2.693 10 0 BFAEMM O=C([N-]C1CCCCC1)C(F)(F)C(F)(F)F ZINC000003161408 182111283 /nfs/dbraw/zinc/11/12/83/182111283.db2.gz HKEWELFRANWKEW-UHFFFAOYSA-N -1 1 245.191 2.633 10 0 BFAEMM O=c1[n-]c(=S)[nH]c(-c2ccccc2)c1F ZINC000071864212 374317752 /nfs/dbraw/zinc/31/77/52/374317752.db2.gz KENKJBUMBVUQFR-UHFFFAOYSA-N -1 1 222.244 2.651 10 0 BFAEMM O=Cc1cccc(-c2cc(F)ccc2O)c1[O-] ZINC000065341837 182870741 /nfs/dbraw/zinc/87/07/41/182870741.db2.gz LGDIQSYHVHIWIW-UHFFFAOYSA-N -1 1 232.210 2.716 10 0 BFAEMM [O-]c1cc2ccncc2cc1Br ZINC000090548929 183262561 /nfs/dbraw/zinc/26/25/61/183262561.db2.gz OBDVIZUGPRYWEZ-UHFFFAOYSA-N -1 1 224.057 2.703 10 0 BFAEMM S=c1[n-]ncn1CCCc1ccccc1 ZINC000037719671 183314781 /nfs/dbraw/zinc/31/47/81/183314781.db2.gz AXVLLYOMSWQUSN-UHFFFAOYSA-N -1 1 219.313 2.573 10 0 BFAEMM CCOc1cc(C(C)=O)cc(OC(F)F)c1[O-] ZINC000575656734 384375637 /nfs/dbraw/zinc/37/56/37/384375637.db2.gz MXRAKIKIFMQIKO-UHFFFAOYSA-N -1 1 246.209 2.595 10 0 BFAEMM CCOc1cc(C(C)=O)cc(C(F)F)c1[O-] ZINC000575665054 384429051 /nfs/dbraw/zinc/42/90/51/384429051.db2.gz BTNQGTSVQSWWQW-UHFFFAOYSA-N -1 1 230.210 2.931 10 0 BFAEMM COc1cc([O-])c(Br)cc1Cl ZINC000575676207 384484548 /nfs/dbraw/zinc/48/45/48/384484548.db2.gz RDCAFWIIAYRIKW-UHFFFAOYSA-N -1 1 237.480 2.817 10 0 BFAEMM CSc1nc(-c2ccsc2)cc(=O)[n-]1 ZINC000409430997 385329830 /nfs/dbraw/zinc/32/98/30/385329830.db2.gz PAYRQAVWAGWHEJ-UHFFFAOYSA-N -1 1 224.310 2.633 10 0 BFAEMM [O-]c1ccc(F)cc1-c1nc([C@H]2CC23CC3)no1 ZINC000351295483 386227093 /nfs/dbraw/zinc/22/70/93/386227093.db2.gz VRYDPVSWQJKGKX-SECBINFHSA-N -1 1 246.241 2.849 10 0 BFAEMM [O-]c1cc(C(F)F)cc(CO)c1C(F)(F)F ZINC000575669963 387333195 /nfs/dbraw/zinc/33/31/95/387333195.db2.gz UDVVTUDTEFNTGA-UHFFFAOYSA-N -1 1 242.143 2.841 10 0 BFAEMM O=C([N-][C@@H]1CCCC[C@@H]1C1CC1)C(F)(F)F ZINC000575512671 387385181 /nfs/dbraw/zinc/38/51/81/387385181.db2.gz SAOCHDBTKXVRCD-RKDXNWHRSA-N -1 1 235.249 2.634 10 0 BFAEMM C[C@H]1CC(=C2SC(=O)[N-]C2=O)C[C@@H](C)C1 ZINC000584623558 387502742 /nfs/dbraw/zinc/50/27/42/387502742.db2.gz CGGOUTSFIAKDAM-KNVOCYPGSA-N -1 1 225.313 2.680 10 0 BFAEMM CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1[O-] ZINC000082310087 388587057 /nfs/dbraw/zinc/58/70/57/388587057.db2.gz GWHSZZFUPXTWFH-UHFFFAOYSA-N -1 1 246.262 2.572 10 0 BFAEMM CN(C)[C@@H](C(=O)[O-])c1csc2ccccc21 ZINC000054465717 388594364 /nfs/dbraw/zinc/59/43/64/388594364.db2.gz JYKPFCMHFOYHFH-LLVKDONJSA-N -1 1 235.308 2.589 10 0 BFAEMM CC(C)Oc1ccc(-c2cc(=O)[nH][n-]2)cc1 ZINC000000139790 167289156 /nfs/dbraw/zinc/28/91/56/167289156.db2.gz CYVWCWOCRHBYGO-UHFFFAOYSA-N -1 1 218.256 2.570 10 0 BFAEMM COc1ccc(CCn2c(C)n[n-]c2=S)cc1 ZINC000020589028 175094292 /nfs/dbraw/zinc/09/42/92/175094292.db2.gz VAAUFNHBPBEHTI-UHFFFAOYSA-N -1 1 249.339 2.500 10 0 BFAEMM CC[C@H](NC(=O)c1cc(F)ccc1[O-])C(C)C ZINC000128628853 324861276 /nfs/dbraw/zinc/86/12/76/324861276.db2.gz JMLINHFGYZNNGY-NSHDSACASA-N -1 1 239.290 2.696 10 0 BFAEMM Cc1cc(Cl)c([O-])c(C(=O)C2CC2)c1 ZINC000202306790 589166427 /nfs/dbraw/zinc/16/64/27/589166427.db2.gz RAGYVWPHYCTMKV-UHFFFAOYSA-N -1 1 210.660 2.947 10 0 BFAEMM Cc1cc(=O)[n-]c(Sc2ccc(C)c(N)c2)n1 ZINC000061702072 178203755 /nfs/dbraw/zinc/20/37/55/178203755.db2.gz WSCQWIRYYSOFJI-UHFFFAOYSA-N -1 1 247.323 2.532 10 0 BFAEMM Clc1ccc(SN=c2[n-]nc[nH]2)cc1 ZINC000006093159 342773546 /nfs/dbraw/zinc/77/35/46/342773546.db2.gz YJJBKPSBOMZUGV-UHFFFAOYSA-N -1 1 226.692 2.577 10 0 BFAEMM Cc1oc2c(c1[O-])c(Cl)ccc2Cl ZINC000043633164 343631874 /nfs/dbraw/zinc/63/18/74/343631874.db2.gz DGSRZKCHYBHLBQ-BYPYZUCNSA-N -1 1 217.051 2.957 10 0 BFAEMM O=c1[n-]c(=S)cc(-c2ccccc2)n1C1CC1 ZINC000409440000 343854114 /nfs/dbraw/zinc/85/41/14/343854114.db2.gz UZILGBITKBCNFV-UHFFFAOYSA-N -1 1 244.319 2.534 10 0 BFAEMM CCCn1c(=O)[n-]c(=S)cc1-c1ccccc1 ZINC000409437336 343843085 /nfs/dbraw/zinc/84/30/85/343843085.db2.gz FMJVXHPDJLADSE-UHFFFAOYSA-N -1 1 246.335 2.609 10 0 BFAEMM O=C([O-])c1c(-c2ccsc2)[nH]nc1C1CC1 ZINC000409437815 343849030 /nfs/dbraw/zinc/84/90/30/343849030.db2.gz AESRCYTXSOTBPA-UHFFFAOYSA-N -1 1 234.280 2.714 10 0 BFAEMM O=C([O-])c1c(-c2ccccc2)[nH]nc1C1CC1 ZINC000409442098 343857537 /nfs/dbraw/zinc/85/75/37/343857537.db2.gz WNGKVJREWASZAR-UHFFFAOYSA-N -1 1 228.251 2.652 10 0 BFAEMM O=C([O-])c1c(C2CC2)n[nH]c1C1CCCC1 ZINC000409442388 343858016 /nfs/dbraw/zinc/85/80/16/343858016.db2.gz ZFPIHFNNBXFHHX-UHFFFAOYSA-N -1 1 220.272 2.643 10 0 BFAEMM CC(C)c1[nH]nc(C2CCC2)c1CCC(=O)[O-] ZINC000409441363 343858933 /nfs/dbraw/zinc/85/89/33/343858933.db2.gz RIYMQOGYVGGCJP-UHFFFAOYSA-N -1 1 236.315 2.818 10 0 BFAEMM Cc1ccc(C(=O)c2ccc([O-])cc2)s1 ZINC000205512234 187303431 /nfs/dbraw/zinc/30/34/31/187303431.db2.gz WVLYZTQAMXSJHZ-UHFFFAOYSA-N -1 1 218.277 2.993 10 0 BFAEMM O=c1[n-]nc(-c2cc(Cl)ccc2Cl)s1 ZINC000236062018 346187099 /nfs/dbraw/zinc/18/70/99/346187099.db2.gz SSZJDASDBWFUMI-UHFFFAOYSA-N -1 1 247.106 2.805 10 0 BFAEMM S=c1[nH]c2c(o1)C[N@H+](Cc1ccccc1)CC2 ZINC000236574388 346251592 /nfs/dbraw/zinc/25/15/92/346251592.db2.gz ZBHCPDIAFAUKKC-UHFFFAOYSA-N -1 1 246.335 2.522 10 0 BFAEMM CCc1c(C)cc2nc([C@@H](C)CC)nn2c1[O-] ZINC000725242959 537988238 /nfs/dbraw/zinc/98/82/38/537988238.db2.gz CKFOIIFTZVHYLE-QMMMGPOBSA-N -1 1 233.315 2.819 10 0 BFAEMM CC(C)Cc1cc2nc(C3CCC3)nn2c([O-])c1 ZINC000725243373 537991260 /nfs/dbraw/zinc/99/12/60/537991260.db2.gz ZZIHJPQUDMZORP-UHFFFAOYSA-N -1 1 245.326 2.901 10 0 BFAEMM CCc1c(C)cc2nc(C[C@@H](C)CC)nn2c1[O-] ZINC000725243181 537992774 /nfs/dbraw/zinc/99/27/74/537992774.db2.gz NWEMWOCBUVGUAL-VIFPVBQESA-N -1 1 247.342 2.894 10 0 BFAEMM CC(C)c1n[n-]c(=S)n1CC1CCC1 ZINC000037180972 348031939 /nfs/dbraw/zinc/03/19/39/348031939.db2.gz OSQMHVJFMILIJR-UHFFFAOYSA-N -1 1 211.334 2.864 10 0 BFAEMM CCc1ccc(F)c(Br)c1[O-] ZINC000306747253 350934709 /nfs/dbraw/zinc/93/47/09/350934709.db2.gz FRDFYJJDJDQKBH-UHFFFAOYSA-N -1 1 219.053 2.856 10 0 BFAEMM CC/C(=C/c1cccc([O-])c1Cl)CO ZINC000306985948 351403180 /nfs/dbraw/zinc/40/31/80/351403180.db2.gz OGIHSSSYWQOHPU-VURMDHGXSA-N -1 1 212.676 2.831 10 0 BFAEMM C[C@H]1CN[C@@H](c2cccc([O-])c2Cl)S1 ZINC000307656059 352744680 /nfs/dbraw/zinc/74/46/80/352744680.db2.gz YDENHXRXGDMARO-QUBYGPBYSA-N -1 1 229.732 2.769 10 0 BFAEMM CSCCSCC(=O)c1ccc([O-])cc1 ZINC000319438599 538617292 /nfs/dbraw/zinc/61/72/92/538617292.db2.gz AGZXQGJBOXPHQI-UHFFFAOYSA-N -1 1 242.365 2.671 10 0 BFAEMM O=c1[n-]n(-c2ccccc2)c2c1CCCCC2 ZINC000584630536 358300401 /nfs/dbraw/zinc/30/04/01/358300401.db2.gz QBOKEWVBXAVTBO-UHFFFAOYSA-N -1 1 228.295 2.847 10 0 BFAEMM NC(=S)[N-]c1ccccc1SC(F)F ZINC000034938868 181319508 /nfs/dbraw/zinc/31/95/08/181319508.db2.gz VAZDOGONFDNXPB-UHFFFAOYSA-N -1 1 234.296 2.657 10 0 BFAEMM Cc1cc(=O)[n-]c(-c2sccc2Cl)n1 ZINC000306620808 361232253 /nfs/dbraw/zinc/23/22/53/361232253.db2.gz YDMGOTXNOIVKNY-UHFFFAOYSA-N -1 1 226.688 2.873 10 0 BFAEMM CCc1cccc2c(C=O)cc(OC)c([O-])c12 ZINC000038436042 368326812 /nfs/dbraw/zinc/32/68/12/368326812.db2.gz ZNZKRKNTGUXZIU-UHFFFAOYSA-N -1 1 230.263 2.929 10 0 BFAEMM CC(C)(C)Cc1n[n-]c(=S)n1C1CC1 ZINC000040539338 373460231 /nfs/dbraw/zinc/46/02/31/373460231.db2.gz PNFUPPMLQPVOBL-UHFFFAOYSA-N -1 1 211.334 2.864 10 0 BFAEMM [O-][C@@]1(C(F)(F)F)ON=C2CCCCCC[C@H]21 ZINC000090557429 183214942 /nfs/dbraw/zinc/21/49/42/183214942.db2.gz RFJGTKZLJRBQOU-VXNVDRBHSA-N -1 1 237.221 2.594 10 0 BFAEMM [O-]c1c(C(F)F)cc(CO)cc1C(F)(F)F ZINC000575669797 384456156 /nfs/dbraw/zinc/45/61/56/384456156.db2.gz OIOVCHFPJPGPLM-UHFFFAOYSA-N -1 1 242.143 2.841 10 0 BFAEMM CCOC(=O)Cc1cc(CC)cc([O-])c1Cl ZINC000575699526 384732592 /nfs/dbraw/zinc/73/25/92/384732592.db2.gz AVNRHLZRTMPHCE-UHFFFAOYSA-N -1 1 242.702 2.714 10 0 BFAEMM CC(=O)c1c(F)c([O-])ccc1C(F)(F)F ZINC000575703812 387400073 /nfs/dbraw/zinc/40/00/73/387400073.db2.gz KFSQXLILXUXTCH-UHFFFAOYSA-N -1 1 222.137 2.753 10 0 BFAEMM CC1(C)CCC(=C2SC(=O)[N-]C2=O)CC1 ZINC000584623625 387502764 /nfs/dbraw/zinc/50/27/64/387502764.db2.gz WFJYOUBGWOCISI-UHFFFAOYSA-N -1 1 225.313 2.824 10 0 BFAEMM Cc1cc(C)c(C(=O)[O-])c(N2CCC(C)CC2)n1 ZINC000037978239 132345788 /nfs/dbraw/zinc/34/57/88/132345788.db2.gz NEEHOSVTALYVQV-UHFFFAOYSA-N -1 1 248.326 2.633 10 0 BFAEMM Cc1cc(C)c(C(=O)[O-])c(N2CCCC[C@H]2C)n1 ZINC000037978284 132345716 /nfs/dbraw/zinc/34/57/16/132345716.db2.gz FRZOFIUDVRITRR-LLVKDONJSA-N -1 1 248.326 2.775 10 0 BFAEMM 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