smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(=O)[n-]c(CN(C)Cc2ccco2)n1 ZINC000160540133 384417072 /nfs/dbraw/zinc/41/70/72/384417072.db2.gz QWRMHGZGBYRHLI-UHFFFAOYSA-N -1 3 247.298 1.970 20 70 BDIDHM COc1cc(NC(=O)c2nc[n-]n2)ccc1F ZINC000160503891 348932398 /nfs/dbraw/zinc/93/23/98/348932398.db2.gz FKOZMNSOKJLJDW-UHFFFAOYSA-N -1 3 236.206 1.205 20 70 BDIDHM Cc1ccc(NC(=O)CN(C)C)c([O-])c1 ZINC000218193703 387817331 /nfs/dbraw/zinc/81/73/31/387817331.db2.gz IDEFLJRMWSOISM-UHFFFAOYSA-N -1 3 208.261 1.201 20 70 BDIDHM CCc1cc(=O)[n-]c(CN(C)[C@H](C)C2CC2)n1 ZINC000161012836 345526257 /nfs/dbraw/zinc/52/62/57/345526257.db2.gz YJNWLFZHMHAWFE-SECBINFHSA-N -1 3 235.331 1.975 20 70 BDIDHM CCc1cc(=O)[n-]c(CN2CCC(C)CC2)n1 ZINC000160493060 384414067 /nfs/dbraw/zinc/41/40/67/384414067.db2.gz BUVRWUWKJRGWLR-UHFFFAOYSA-N -1 3 235.331 1.977 20 70 BDIDHM CO[N-]C(=O)[C@H]1C[C@@H]1c1cccc(F)c1F ZINC000159851201 384365271 /nfs/dbraw/zinc/36/52/71/384365271.db2.gz XTOYFTRYFCZECJ-SFYZADRCSA-N -1 3 227.210 1.746 20 70 BDIDHM COC(=O)C[C@@H](C)C(=O)Nc1ccccc1[O-] ZINC000160521830 384416670 /nfs/dbraw/zinc/41/66/70/384416670.db2.gz NRFUFSLDHMCSQS-MRVPVSSYSA-N -1 3 237.255 1.530 20 70 BDIDHM CCc1cc(=O)[n-]c(CN2CCCCC2)n1 ZINC000160457380 388066491 /nfs/dbraw/zinc/06/64/91/388066491.db2.gz JQLWHXQJIPQOMQ-UHFFFAOYSA-N -1 3 221.304 1.731 20 70 BDIDHM CC1=C(C(=O)[N-]C2=NCCS2)CCCO1 ZINC000160303350 168076441 /nfs/dbraw/zinc/07/64/41/168076441.db2.gz BASIQIZEYBCFEN-UHFFFAOYSA-N -1 3 226.301 1.290 20 70 BDIDHM CC[C@H](C)OC(=O)c1cccc2nn[n-]c21 ZINC000216680658 592070833 /nfs/dbraw/zinc/07/08/33/592070833.db2.gz CMFAYWRWHJURSZ-ZETCQYMHSA-N -1 3 219.244 1.913 20 70 BDIDHM CC[C@H](C)OC(=O)c1cccc2[n-]nnc21 ZINC000216680658 592070835 /nfs/dbraw/zinc/07/08/35/592070835.db2.gz CMFAYWRWHJURSZ-ZETCQYMHSA-N -1 3 219.244 1.913 20 70 BDIDHM CC[C@H](C)OC(=O)c1cccc2n[n-]nc21 ZINC000216680658 592070838 /nfs/dbraw/zinc/07/08/38/592070838.db2.gz CMFAYWRWHJURSZ-ZETCQYMHSA-N -1 3 219.244 1.913 20 70 BDIDHM Cc1ccc(NC(=O)C[C@H]2COC(=O)C2)c([O-])c1 ZINC000160344909 384401943 /nfs/dbraw/zinc/40/19/43/384401943.db2.gz UTHFSSHGTGGDNP-SECBINFHSA-N -1 3 249.266 1.592 20 70 BDIDHM Cc1ccc(-c2nnc(NC(=O)C3CC3)[n-]2)o1 ZINC000160381210 178340873 /nfs/dbraw/zinc/34/08/73/178340873.db2.gz ISAGTDONJMGXRH-UHFFFAOYSA-N -1 3 232.243 1.722 20 70 BDIDHM Cc1ccc(-c2n[n-]c(NC(=O)C3CC3)n2)o1 ZINC000160381210 178340875 /nfs/dbraw/zinc/34/08/75/178340875.db2.gz ISAGTDONJMGXRH-UHFFFAOYSA-N -1 3 232.243 1.722 20 70 BDIDHM Cc1ccc(-c2nc(NC(=O)C3CC3)n[n-]2)o1 ZINC000160381210 178340878 /nfs/dbraw/zinc/34/08/78/178340878.db2.gz ISAGTDONJMGXRH-UHFFFAOYSA-N -1 3 232.243 1.722 20 70 BDIDHM O=C(C[C@@H]1C=CCC1)[N-]OCc1cccnc1 ZINC000160840411 182013306 /nfs/dbraw/zinc/01/33/06/182013306.db2.gz OSBTYHMAOKVSLO-LLVKDONJSA-N -1 3 232.283 1.986 20 70 BDIDHM [O-]c1cc(F)cc(CN2CCOCC2)c1 ZINC000159811774 183258619 /nfs/dbraw/zinc/25/86/19/183258619.db2.gz PTQYYLSHRCPDNC-UHFFFAOYSA-N -1 3 211.236 1.364 20 70 BDIDHM CCOC(C)(C)C[N-]C(=O)C(F)(F)C(F)F ZINC000217853048 583172516 /nfs/dbraw/zinc/17/25/16/583172516.db2.gz OPLGWQPQGYCSDD-UHFFFAOYSA-N -1 3 245.216 1.818 20 70 BDIDHM CC[C@@H](O)CC[N-]C(=O)C(F)(F)C(F)F ZINC000218091910 592151445 /nfs/dbraw/zinc/15/14/45/592151445.db2.gz SMVCSEFGSSMXLJ-RXMQYKEDSA-N -1 3 231.189 1.164 20 70 BDIDHM CC(C)CSCCCNC(=O)c1c[n-]nn1 ZINC000160770890 187301345 /nfs/dbraw/zinc/30/13/45/187301345.db2.gz YBJLNCPOEIWVKR-UHFFFAOYSA-N -1 3 242.348 1.314 20 70 BDIDHM CC(C)CSCCCNC(=O)c1cnn[n-]1 ZINC000160770890 187301347 /nfs/dbraw/zinc/30/13/47/187301347.db2.gz YBJLNCPOEIWVKR-UHFFFAOYSA-N -1 3 242.348 1.314 20 70 BDIDHM CC(C)CSCCCNC(=O)c1cn[n-]n1 ZINC000160770890 187301349 /nfs/dbraw/zinc/30/13/49/187301349.db2.gz YBJLNCPOEIWVKR-UHFFFAOYSA-N -1 3 242.348 1.314 20 70 BDIDHM [O-]c1cc(F)cc(CNC2(CO)CC2)c1 ZINC000159626059 361272381 /nfs/dbraw/zinc/27/23/81/361272381.db2.gz ALWDHZVGVHFJBE-UHFFFAOYSA-N -1 3 211.236 1.146 20 70 BDIDHM CCN(C)C(=O)c1cc(OC)c([O-])c(OC)c1 ZINC000161443595 384490520 /nfs/dbraw/zinc/49/05/20/384490520.db2.gz VPQKLKGJRSOKDS-UHFFFAOYSA-N -1 3 239.271 1.501 20 70 BDIDHM CO[N-]C(=O)c1c(Cl)n(C)nc1C(C)C ZINC000159852185 174667763 /nfs/dbraw/zinc/66/77/63/174667763.db2.gz SIGHIGVIRPEFAH-UHFFFAOYSA-N -1 3 231.683 1.488 20 70 BDIDHM CC(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160400115 323065568 /nfs/dbraw/zinc/06/55/68/323065568.db2.gz XMGDIOZKLQXPAO-UHFFFAOYSA-N -1 3 206.205 1.332 20 70 BDIDHM CC(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160400115 323065569 /nfs/dbraw/zinc/06/55/69/323065569.db2.gz XMGDIOZKLQXPAO-UHFFFAOYSA-N -1 3 206.205 1.332 20 70 BDIDHM CC(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160400115 323065570 /nfs/dbraw/zinc/06/55/70/323065570.db2.gz XMGDIOZKLQXPAO-UHFFFAOYSA-N -1 3 206.205 1.332 20 70 BDIDHM O=C(NCCCOCC1CC1)c1cccc([O-])c1 ZINC000218693157 188008913 /nfs/dbraw/zinc/00/89/13/188008913.db2.gz WDJUDCXEVCMDJF-UHFFFAOYSA-N -1 3 249.310 1.939 20 70 BDIDHM C[C@@H]([N-]C(=O)C(F)F)c1ccccn1 ZINC000217622262 387811104 /nfs/dbraw/zinc/81/11/04/387811104.db2.gz PTCXXJWQWVMPIF-ZCFIWIBFSA-N -1 3 200.188 1.524 20 70 BDIDHM Cc1ccc(NC(=O)C[C@@H]2COC(=O)C2)c([O-])c1 ZINC000160345029 188159539 /nfs/dbraw/zinc/15/95/39/188159539.db2.gz UTHFSSHGTGGDNP-VIFPVBQESA-N -1 3 249.266 1.592 20 70 BDIDHM CN(Cc1cc([O-])cc(F)c1)[C@@H]1CCOC1 ZINC000159850008 384363113 /nfs/dbraw/zinc/36/31/13/384363113.db2.gz FCIPVOOAOQMRAT-LLVKDONJSA-N -1 3 225.263 1.752 20 70 BDIDHM CCc1cc(NC([O-])=NOCC(C)C)n(C)n1 ZINC000160353929 384403137 /nfs/dbraw/zinc/40/31/37/384403137.db2.gz HLXNOMHAJRLCMC-UHFFFAOYSA-N -1 3 240.307 1.692 20 70 BDIDHM CCc1cc(NC(=O)[N-]OCC(C)C)n(C)n1 ZINC000160353929 384403143 /nfs/dbraw/zinc/40/31/43/384403143.db2.gz HLXNOMHAJRLCMC-UHFFFAOYSA-N -1 3 240.307 1.692 20 70 BDIDHM CCO[N-]C(=O)c1c(Cl)n(C)nc1C(C)C ZINC000159593472 384342438 /nfs/dbraw/zinc/34/24/38/384342438.db2.gz XSTHKUCKJHAEQC-UHFFFAOYSA-N -1 3 245.710 1.878 20 70 BDIDHM CC(C)CON=C([O-])Nc1ccn(C)n1 ZINC000159768866 384355631 /nfs/dbraw/zinc/35/56/31/384355631.db2.gz QEYQTUCSGHUTQP-UHFFFAOYSA-N -1 3 212.253 1.129 20 70 BDIDHM CC(C)CO[N-]C(=O)Nc1ccn(C)n1 ZINC000159768866 384355638 /nfs/dbraw/zinc/35/56/38/384355638.db2.gz QEYQTUCSGHUTQP-UHFFFAOYSA-N -1 3 212.253 1.129 20 70 BDIDHM CCCCN(C)Cc1nc(CC)cc(=O)[n-]1 ZINC000160481729 384415302 /nfs/dbraw/zinc/41/53/02/384415302.db2.gz XXEMPCSNSSCCEX-UHFFFAOYSA-N -1 3 223.320 1.977 20 70 BDIDHM CO[N-]C(=O)[C@H]1C[C@@H]1c1sccc1C ZINC000160759820 384433167 /nfs/dbraw/zinc/43/31/67/384433167.db2.gz VNKSLUFZTUWFAY-YUMQZZPRSA-N -1 3 211.286 1.838 20 70 BDIDHM C[C@@H]1CC[C@H](C(=O)Nc2ccccc2[O-])O1 ZINC000159572625 345443997 /nfs/dbraw/zinc/44/39/97/345443997.db2.gz PGVNDQZZCDDWEO-LDYMZIIASA-N -1 3 221.256 1.898 20 70 BDIDHM Cc1ccc(-c2nnc(NC(=O)[C@H]3C[C@@H]3C)[n-]2)o1 ZINC000160170003 538883240 /nfs/dbraw/zinc/88/32/40/538883240.db2.gz KDTRSZRUEBYCTJ-XPUUQOCRSA-N -1 3 246.270 1.968 20 70 BDIDHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H]3C[C@@H]3C)n2)o1 ZINC000160170003 538883241 /nfs/dbraw/zinc/88/32/41/538883241.db2.gz KDTRSZRUEBYCTJ-XPUUQOCRSA-N -1 3 246.270 1.968 20 70 BDIDHM Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@@H]3C)n[n-]2)o1 ZINC000160170003 538883243 /nfs/dbraw/zinc/88/32/43/538883243.db2.gz KDTRSZRUEBYCTJ-XPUUQOCRSA-N -1 3 246.270 1.968 20 70 BDIDHM Cc1ccc(-c2nnc(NC(=O)[C@@H]3C[C@@H]3C)[n-]2)o1 ZINC000160169888 538883295 /nfs/dbraw/zinc/88/32/95/538883295.db2.gz KDTRSZRUEBYCTJ-POYBYMJQSA-N -1 3 246.270 1.968 20 70 BDIDHM Cc1ccc(-c2n[n-]c(NC(=O)[C@@H]3C[C@@H]3C)n2)o1 ZINC000160169888 538883296 /nfs/dbraw/zinc/88/32/96/538883296.db2.gz KDTRSZRUEBYCTJ-POYBYMJQSA-N -1 3 246.270 1.968 20 70 BDIDHM Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@@H]3C)n[n-]2)o1 ZINC000160169888 538883298 /nfs/dbraw/zinc/88/32/98/538883298.db2.gz KDTRSZRUEBYCTJ-POYBYMJQSA-N -1 3 246.270 1.968 20 70 BDIDHM [O-]c1cc(F)cc(CNCC(F)F)c1 ZINC000159609804 183259970 /nfs/dbraw/zinc/25/99/70/183259970.db2.gz WBVPBQWEFMSFDU-UHFFFAOYSA-N -1 3 205.179 1.886 20 70 BDIDHM COC[C@@H](C)N(C)Cc1cc([O-])cc(F)c1 ZINC000159824369 384360992 /nfs/dbraw/zinc/36/09/92/384360992.db2.gz AJEZNORDTJOTCD-SECBINFHSA-N -1 3 227.279 1.998 20 70 BDIDHM CCc1cc(=O)[n-]c(CN2CCC[C@H](C)C2)n1 ZINC000160471449 384415829 /nfs/dbraw/zinc/41/58/29/384415829.db2.gz TYTWHOWSCBFWBS-JTQLQIEISA-N -1 3 235.331 1.977 20 70 BDIDHM CCOC(C)(C)CNC(=O)c1cccc([O-])c1 ZINC000159486288 170312248 /nfs/dbraw/zinc/31/22/48/170312248.db2.gz USTHJHFMTPLGML-UHFFFAOYSA-N -1 3 237.299 1.937 20 70 BDIDHM CC(C)COC(=O)c1cccc2nn[n-]c21 ZINC000216680986 592070768 /nfs/dbraw/zinc/07/07/68/592070768.db2.gz UXFQEQJTGWLMHC-UHFFFAOYSA-N -1 3 219.244 1.771 20 70 BDIDHM CC(C)COC(=O)c1cccc2[n-]nnc21 ZINC000216680986 592070770 /nfs/dbraw/zinc/07/07/70/592070770.db2.gz UXFQEQJTGWLMHC-UHFFFAOYSA-N -1 3 219.244 1.771 20 70 BDIDHM CC(C)COC(=O)c1cccc2n[n-]nc21 ZINC000216680986 592070773 /nfs/dbraw/zinc/07/07/73/592070773.db2.gz UXFQEQJTGWLMHC-UHFFFAOYSA-N -1 3 219.244 1.771 20 70 BDIDHM C[C@@H](CNC(=O)c1ccc(O)cc1[O-])C1CC1 ZINC000218762817 350103038 /nfs/dbraw/zinc/10/30/38/350103038.db2.gz SOKKOGGJXGYWGZ-QMMMGPOBSA-N -1 3 235.283 1.874 20 70 BDIDHM Cc1ccc(C(=O)NC[C@@H](C)CO)c([O-])c1C ZINC000159593306 384341802 /nfs/dbraw/zinc/34/18/02/384341802.db2.gz IWZUCXUVEWJFDE-MRVPVSSYSA-N -1 3 237.299 1.367 20 70 BDIDHM CS[C@H](C)CNC(=O)c1ccccc1[O-] ZINC000159532573 388020428 /nfs/dbraw/zinc/02/04/28/388020428.db2.gz BZWKCLKFUFKVML-MRVPVSSYSA-N -1 3 225.313 1.874 20 70 BDIDHM CCC(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160308275 168248982 /nfs/dbraw/zinc/24/89/82/168248982.db2.gz PDDARICKNQHPKD-UHFFFAOYSA-N -1 3 220.232 1.722 20 70 BDIDHM CCC(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160308275 168248985 /nfs/dbraw/zinc/24/89/85/168248985.db2.gz PDDARICKNQHPKD-UHFFFAOYSA-N -1 3 220.232 1.722 20 70 BDIDHM CCC(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160308275 168248987 /nfs/dbraw/zinc/24/89/87/168248987.db2.gz PDDARICKNQHPKD-UHFFFAOYSA-N -1 3 220.232 1.722 20 70 BDIDHM Cc1cc(C)c(C(=O)Nc2ncccc2[O-])[nH]1 ZINC000159722799 323075242 /nfs/dbraw/zinc/07/52/42/323075242.db2.gz MGRTYAWNYSZPTA-UHFFFAOYSA-N -1 3 231.255 1.984 20 70 BDIDHM CC[C@@H](C)OC(=O)c1cccc2nn[n-]c21 ZINC000216680617 592070584 /nfs/dbraw/zinc/07/05/84/592070584.db2.gz CMFAYWRWHJURSZ-SSDOTTSWSA-N -1 3 219.244 1.913 20 70 BDIDHM CC[C@@H](C)OC(=O)c1cccc2[n-]nnc21 ZINC000216680617 592070588 /nfs/dbraw/zinc/07/05/88/592070588.db2.gz CMFAYWRWHJURSZ-SSDOTTSWSA-N -1 3 219.244 1.913 20 70 BDIDHM CC[C@@H](C)OC(=O)c1cccc2n[n-]nc21 ZINC000216680617 592070591 /nfs/dbraw/zinc/07/05/91/592070591.db2.gz CMFAYWRWHJURSZ-SSDOTTSWSA-N -1 3 219.244 1.913 20 70 BDIDHM COc1cc(NC(=O)c2cnn[n-]2)ccc1F ZINC000160505132 348956433 /nfs/dbraw/zinc/95/64/33/348956433.db2.gz MMGLGOGZKIBUJV-UHFFFAOYSA-N -1 3 236.206 1.205 20 70 BDIDHM COc1cc(NC(=O)c2c[n-]nn2)ccc1F ZINC000160505132 348956435 /nfs/dbraw/zinc/95/64/35/348956435.db2.gz MMGLGOGZKIBUJV-UHFFFAOYSA-N -1 3 236.206 1.205 20 70 BDIDHM COc1cc(NC(=O)c2cn[n-]n2)ccc1F ZINC000160505132 348956439 /nfs/dbraw/zinc/95/64/39/348956439.db2.gz MMGLGOGZKIBUJV-UHFFFAOYSA-N -1 3 236.206 1.205 20 70 BDIDHM O=C([N-]Cc1ccc(F)cc1)C(F)F ZINC000217647903 350066700 /nfs/dbraw/zinc/06/67/00/350066700.db2.gz ABIICJYIBYYTMI-UHFFFAOYSA-N -1 3 203.163 1.707 20 70 BDIDHM CS[C@@H](C)CNC(=O)c1ccccc1[O-] ZINC000159532440 388020340 /nfs/dbraw/zinc/02/03/40/388020340.db2.gz BZWKCLKFUFKVML-QMMMGPOBSA-N -1 3 225.313 1.874 20 70 BDIDHM CO[N-]C(=O)C[C@H](C)c1c(C)n[nH]c1C ZINC000159709416 174663651 /nfs/dbraw/zinc/66/36/51/174663651.db2.gz WEAHBVCPARVYSW-LURJTMIESA-N -1 3 211.265 1.198 20 70 BDIDHM CO[N-]C(=O)[C@@H]1C[C@H]1c1cccc(F)c1F ZINC000159851330 384365836 /nfs/dbraw/zinc/36/58/36/384365836.db2.gz XTOYFTRYFCZECJ-JGVFFNPUSA-N -1 3 227.210 1.746 20 70 BDIDHM CC[C@H](NC(=O)c1c[n-]nn1)c1c(C)noc1C ZINC000160348520 387082632 /nfs/dbraw/zinc/08/26/32/387082632.db2.gz SIKGFPKSIAQAAR-QMMMGPOBSA-N -1 3 249.274 1.291 20 70 BDIDHM CC[C@H](NC(=O)c1cnn[n-]1)c1c(C)noc1C ZINC000160348520 387082638 /nfs/dbraw/zinc/08/26/38/387082638.db2.gz SIKGFPKSIAQAAR-QMMMGPOBSA-N -1 3 249.274 1.291 20 70 BDIDHM CC[C@H](NC(=O)c1cn[n-]n1)c1c(C)noc1C ZINC000160348520 387082641 /nfs/dbraw/zinc/08/26/41/387082641.db2.gz SIKGFPKSIAQAAR-QMMMGPOBSA-N -1 3 249.274 1.291 20 70 BDIDHM CC[C@H]1CCC[C@@H]1NC(=O)c1c[n-]nn1 ZINC000159719800 388028611 /nfs/dbraw/zinc/02/86/11/388028611.db2.gz GJTIVJZQAHSZIY-YUMQZZPRSA-N -1 3 208.265 1.113 20 70 BDIDHM CC[C@H]1CCC[C@@H]1NC(=O)c1cnn[n-]1 ZINC000159719800 388028613 /nfs/dbraw/zinc/02/86/13/388028613.db2.gz GJTIVJZQAHSZIY-YUMQZZPRSA-N -1 3 208.265 1.113 20 70 BDIDHM CC[C@H]1CCC[C@@H]1NC(=O)c1cn[n-]n1 ZINC000159719800 388028615 /nfs/dbraw/zinc/02/86/15/388028615.db2.gz GJTIVJZQAHSZIY-YUMQZZPRSA-N -1 3 208.265 1.113 20 70 BDIDHM CCc1cc(=O)[n-]c(CN(CC)CC)n1 ZINC000160570478 388076119 /nfs/dbraw/zinc/07/61/19/388076119.db2.gz DRZKFFXMXOTSDS-UHFFFAOYSA-N -1 3 209.293 1.586 20 70 BDIDHM Cc1ccc(C(=O)NC[C@H](C)CO)c([O-])c1C ZINC000159593429 384342606 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