smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccnc1N[C@@H](C)c1cccs1 ZINC000159470650 538877037 /nfs/dbraw/zinc/87/70/37/538877037.db2.gz XMUZECSPHCEDPC-VIFPVBQESA-N 0 0 234.324 3.325 10 70 BGIERN COc1cccnc1N[C@H](C)c1cccs1 ZINC000159470786 538877050 /nfs/dbraw/zinc/87/70/50/538877050.db2.gz XMUZECSPHCEDPC-SECBINFHSA-N 0 0 234.324 3.325 10 70 BGIERN CCC1CCC(NC(=O)NC2(C)CCC2)CC1 ZINC000159672580 541400051 /nfs/dbraw/zinc/40/00/51/541400051.db2.gz HZLJTPGWXSEWSZ-UHFFFAOYSA-N 0 0 238.375 3.197 10 70 BGIERN CCC(=O)N[C@@H](C)c1ccc(OCC(C)C)cc1 ZINC000159724999 168236755 /nfs/dbraw/zinc/23/67/55/168236755.db2.gz YGWAHILSJYSTKZ-LBPRGKRZSA-N 0 0 249.354 3.309 10 70 BGIERN CCC(=O)N[C@H](C)c1ccc(OCC(C)C)cc1 ZINC000159725149 168238614 /nfs/dbraw/zinc/23/86/14/168238614.db2.gz YGWAHILSJYSTKZ-GFCCVEGCSA-N 0 0 249.354 3.309 10 70 BGIERN CC(=O)c1ccc(F)c(-c2ccco2)c1 ZINC000159745264 350992982 /nfs/dbraw/zinc/99/29/82/350992982.db2.gz OTDIWKAQEUIIIW-UHFFFAOYSA-N 0 0 204.200 3.288 10 70 BGIERN Fc1cc(F)c2nccc(NCC(F)F)c2c1 ZINC000159777856 398342819 /nfs/dbraw/zinc/34/28/19/398342819.db2.gz OYUGWFUHKRMPAB-UHFFFAOYSA-N 0 0 244.191 3.190 10 70 BGIERN COc1cc(C)c(C(=O)C(F)(F)Cl)cc1C ZINC000159783955 351001838 /nfs/dbraw/zinc/00/18/38/351001838.db2.gz LPSUXIDLVLJNBD-UHFFFAOYSA-N 0 0 248.656 3.326 10 70 BGIERN CC[C@@H]1CCCC[C@@H]1c1cnc(N)s1 ZINC000159868407 346434080 /nfs/dbraw/zinc/43/40/80/346434080.db2.gz ZIJZWDSUMAKTED-BDAKNGLRSA-N 0 0 210.346 3.409 10 70 BGIERN CC[C@H]1CCCC[C@@H]1c1cnc(N)s1 ZINC000159868530 351015052 /nfs/dbraw/zinc/01/50/52/351015052.db2.gz ZIJZWDSUMAKTED-IUCAKERBSA-N 0 0 210.346 3.409 10 70 BGIERN CC[C@@H]1CCCC[C@H]1c1cnc(N)s1 ZINC000159868663 351014749 /nfs/dbraw/zinc/01/47/49/351014749.db2.gz ZIJZWDSUMAKTED-RKDXNWHRSA-N 0 0 210.346 3.409 10 70 BGIERN CC[C@H]1CCCC[C@H]1c1cnc(N)s1 ZINC000159868768 351015041 /nfs/dbraw/zinc/01/50/41/351015041.db2.gz ZIJZWDSUMAKTED-DTWKUNHWSA-N 0 0 210.346 3.409 10 70 BGIERN C[C@@H]1CC[C@H](c2cnc(N)s2)C[C@@H]1C ZINC000159873451 351017188 /nfs/dbraw/zinc/01/71/88/351017188.db2.gz QZBAMCXMTBIBPD-VGMNWLOBSA-N 0 0 210.346 3.265 10 70 BGIERN C[C@@H]1CC[C@@H](c2cnc(N)s2)C[C@@H]1C ZINC000159873705 351016767 /nfs/dbraw/zinc/01/67/67/351016767.db2.gz QZBAMCXMTBIBPD-HRDYMLBCSA-N 0 0 210.346 3.265 10 70 BGIERN CC[C@@H]1CCC[C@H](c2cnc(N)s2)C1 ZINC000159883633 351021643 /nfs/dbraw/zinc/02/16/43/351021643.db2.gz DOWORHNSNNJFNM-BDAKNGLRSA-N 0 0 210.346 3.409 10 70 BGIERN CC[C@H]1CCC[C@H](c2cnc(N)s2)C1 ZINC000159883772 351022029 /nfs/dbraw/zinc/02/20/29/351022029.db2.gz DOWORHNSNNJFNM-IUCAKERBSA-N 0 0 210.346 3.409 10 70 BGIERN CC[C@@H]1CCC[C@@H](c2cnc(N)s2)C1 ZINC000159883896 351021894 /nfs/dbraw/zinc/02/18/94/351021894.db2.gz DOWORHNSNNJFNM-RKDXNWHRSA-N 0 0 210.346 3.409 10 70 BGIERN CC[C@H]1CCC[C@@H](c2cnc(N)s2)C1 ZINC000159884015 351021948 /nfs/dbraw/zinc/02/19/48/351021948.db2.gz DOWORHNSNNJFNM-DTWKUNHWSA-N 0 0 210.346 3.409 10 70 BGIERN CCC1CCC(c2cnc(N)s2)CC1 ZINC000159885436 351021750 /nfs/dbraw/zinc/02/17/50/351021750.db2.gz FOMIMYOVHUSUIP-UHFFFAOYSA-N 0 0 210.346 3.409 10 70 BGIERN CC(C)n1ccnc1CSc1ccncc1 ZINC000159916858 384369839 /nfs/dbraw/zinc/36/98/39/384369839.db2.gz GBWPZMNUYQYSLG-UHFFFAOYSA-N 0 0 233.340 3.151 10 70 BGIERN CCn1cccc1CNc1ccc(F)c(OC)c1 ZINC000160147708 172209717 /nfs/dbraw/zinc/20/97/17/172209717.db2.gz CUPBUNYLGPEQRH-UHFFFAOYSA-N 0 0 248.301 3.268 10 70 BGIERN CCOC(CNc1cccc(C)c1C)OCC ZINC000160184429 170316123 /nfs/dbraw/zinc/31/61/23/170316123.db2.gz CQVCPVMJTODXMM-UHFFFAOYSA-N 0 0 237.343 3.114 10 70 BGIERN CCOC(CNc1c(C)cccc1C)OCC ZINC000160224116 170316458 /nfs/dbraw/zinc/31/64/58/170316458.db2.gz LMXFUIAAXJVZTC-UHFFFAOYSA-N 0 0 237.343 3.114 10 70 BGIERN Cc1ccc(C(=O)CC2CCC2)c(C)n1 ZINC000160307386 355870719 /nfs/dbraw/zinc/87/07/19/355870719.db2.gz BBUPDQRLLQXBOI-UHFFFAOYSA-N 0 0 203.285 3.071 10 70 BGIERN Cc1cccc([C@@H](C)NC(=O)C(C)(C)C)c1 ZINC000160321448 134918248 /nfs/dbraw/zinc/91/82/48/134918248.db2.gz ZHSOQBQJQIALCF-LLVKDONJSA-N 0 0 219.328 3.218 10 70 BGIERN Cc1cccc([C@H](C)NC(=O)C(C)(C)C)c1 ZINC000160324249 347109390 /nfs/dbraw/zinc/10/93/90/347109390.db2.gz ZHSOQBQJQIALCF-NSHDSACASA-N 0 0 219.328 3.218 10 70 BGIERN CC(C)OC(=O)N[C@H]1CCCc2ccccc21 ZINC000160377213 167166440 /nfs/dbraw/zinc/16/64/40/167166440.db2.gz NMCZQTWGXISTCV-ZDUSSCGKSA-N 0 0 233.311 3.199 10 70 BGIERN O=C(CC1CC1)c1coc2ccccc12 ZINC000160420015 356958065 /nfs/dbraw/zinc/95/80/65/356958065.db2.gz WCWLDXFZLNPIFE-UHFFFAOYSA-N 0 0 200.237 3.416 10 70 BGIERN CC(C)OC(=O)N(C)[C@@H](C)c1ccccc1F ZINC000160540550 167161352 /nfs/dbraw/zinc/16/13/52/167161352.db2.gz MDNDBZKZGLXCIP-JTQLQIEISA-N 0 0 239.290 3.364 10 70 BGIERN CC(C)OC(=O)N(C)[C@H](C)c1ccccc1F ZINC000160540648 167162555 /nfs/dbraw/zinc/16/25/55/167162555.db2.gz MDNDBZKZGLXCIP-SNVBAGLBSA-N 0 0 239.290 3.364 10 70 BGIERN C[C@H](NC(=O)C(F)(F)F)C1CCCCCC1 ZINC000160671405 357167603 /nfs/dbraw/zinc/16/76/03/357167603.db2.gz PBHMVDKNDJQSIB-QMMMGPOBSA-N 0 0 237.265 3.024 10 70 BGIERN C[C@@H](NC(=O)C(F)(F)F)C1CCCCCC1 ZINC000160674186 357168222 /nfs/dbraw/zinc/16/82/22/357168222.db2.gz PBHMVDKNDJQSIB-MRVPVSSYSA-N 0 0 237.265 3.024 10 70 BGIERN Cc1ccc([C@@H](C)NC(=O)OC(C)C)cc1F ZINC000160701117 323103318 /nfs/dbraw/zinc/10/33/18/323103318.db2.gz CPWPKODHRGDQTL-SNVBAGLBSA-N 0 0 239.290 3.330 10 70 BGIERN Cc1cc(C(=O)C(F)(F)F)c(C)s1 ZINC000160798223 346465295 /nfs/dbraw/zinc/46/52/95/346465295.db2.gz CJEZELITUITAKW-UHFFFAOYSA-N 0 0 208.204 3.110 10 70 BGIERN Cc1cc(C(=O)C(F)(F)F)c(F)cc1F ZINC000160805686 358728436 /nfs/dbraw/zinc/72/84/36/358728436.db2.gz AQLDICRCKPQFKG-UHFFFAOYSA-N 0 0 224.128 3.018 10 70 BGIERN Cc1cc(F)c(C(=O)C(F)(F)F)cc1F ZINC000160806111 358728629 /nfs/dbraw/zinc/72/86/29/358728629.db2.gz HUEMPPOIIPNPCW-UHFFFAOYSA-N 0 0 224.128 3.018 10 70 BGIERN CC[C@@H]1CCCCCN1C(=O)N[C@@H](C)C(C)C ZINC000160883979 358988944 /nfs/dbraw/zinc/98/89/44/358988944.db2.gz JFFSPXXHHZKIIN-QWHCGFSZSA-N 0 0 240.391 3.395 10 70 BGIERN CC[C@H]1CCCCCN1C(=O)N[C@@H](C)C(C)C ZINC000160884116 358988993 /nfs/dbraw/zinc/98/89/93/358988993.db2.gz JFFSPXXHHZKIIN-STQMWFEESA-N 0 0 240.391 3.395 10 70 BGIERN CC[C@@H]1CCCCCN1C(=O)N[C@H](C)C(C)C ZINC000160884229 358988866 /nfs/dbraw/zinc/98/88/66/358988866.db2.gz JFFSPXXHHZKIIN-CHWSQXEVSA-N 0 0 240.391 3.395 10 70 BGIERN CC[C@H]1CCCCCN1C(=O)N[C@H](C)C(C)C ZINC000160884361 358989080 /nfs/dbraw/zinc/98/90/80/358989080.db2.gz JFFSPXXHHZKIIN-OLZOCXBDSA-N 0 0 240.391 3.395 10 70 BGIERN CCC[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C ZINC000161110392 323147309 /nfs/dbraw/zinc/14/73/09/323147309.db2.gz VLVMWYDMZBCWTG-RYUDHWBXSA-N 0 0 213.365 3.219 10 70 BGIERN CCC[C@@H](C(=O)N[C@@H](C)C(C)C)C(C)C ZINC000161110517 323147359 /nfs/dbraw/zinc/14/73/59/323147359.db2.gz VLVMWYDMZBCWTG-NWDGAFQWSA-N 0 0 213.365 3.219 10 70 BGIERN CCC[C@H](C(=O)N[C@H](C)C(C)C)C(C)C ZINC000161110642 323147308 /nfs/dbraw/zinc/14/73/08/323147308.db2.gz VLVMWYDMZBCWTG-NEPJUHHUSA-N 0 0 213.365 3.219 10 70 BGIERN CCC[C@@H](C(=O)N[C@H](C)C(C)C)C(C)C ZINC000161110756 323147327 /nfs/dbraw/zinc/14/73/27/323147327.db2.gz VLVMWYDMZBCWTG-VXGBXAGGSA-N 0 0 213.365 3.219 10 70 BGIERN Cc1cc(C(=O)N[C@@H](C)C(C)C)cc(C)c1F ZINC000161113648 323147632 /nfs/dbraw/zinc/14/76/32/323147632.db2.gz SCVNCVPQROHOSP-NSHDSACASA-N 0 0 237.318 3.217 10 70 BGIERN Cc1cc(C(=O)N[C@H](C)C(C)C)cc(C)c1F ZINC000161113736 323075809 /nfs/dbraw/zinc/07/58/09/323075809.db2.gz SCVNCVPQROHOSP-LLVKDONJSA-N 0 0 237.318 3.217 10 70 BGIERN Cc1cc(C(=O)c2sc(C)cc2C)co1 ZINC000161426084 368984700 /nfs/dbraw/zinc/98/47/00/368984700.db2.gz AYOVWDWBRHXRDB-UHFFFAOYSA-N 0 0 220.293 3.497 10 70 BGIERN CC[C@H](NC(=O)c1cccc(C)c1F)C(C)C ZINC000161478766 200712566 /nfs/dbraw/zinc/71/25/66/200712566.db2.gz PQONLUMSJRFBOM-LBPRGKRZSA-N 0 0 237.318 3.299 10 70 BGIERN CC[C@@H](NC(=O)c1cccc(C)c1F)C(C)C ZINC000161478890 385090530 /nfs/dbraw/zinc/09/05/30/385090530.db2.gz PQONLUMSJRFBOM-GFCCVEGCSA-N 0 0 237.318 3.299 10 70 BGIERN CSCCC(=O)c1ccccc1OC(C)C ZINC000161494411 346225596 /nfs/dbraw/zinc/22/55/96/346225596.db2.gz ZPEBNVLXXUMYEH-UHFFFAOYSA-N 0 0 238.352 3.410 10 70 BGIERN CCc1cccc(C(=O)CCSC)c1 ZINC000161503036 369192632 /nfs/dbraw/zinc/19/26/32/369192632.db2.gz IRFRJEJMYVKFGF-UHFFFAOYSA-N 0 0 208.326 3.185 10 70 BGIERN Cc1cc(C(=O)Cc2cccs2)co1 ZINC000161508478 369221574 /nfs/dbraw/zinc/22/15/74/369221574.db2.gz FUNJZYBZECIMSE-UHFFFAOYSA-N 0 0 206.266 3.075 10 70 BGIERN COC(=O)c1ccc2c(c1)[nH]c1ccc(F)cc12 ZINC000216859428 344170190 /nfs/dbraw/zinc/17/01/90/344170190.db2.gz XSEOTWSZVOFIDW-UHFFFAOYSA-N 0 0 243.237 3.247 10 70 BGIERN COC(=O)c1ccc2c(c1)[nH]c1cc(F)ccc12 ZINC000216859559 350020310 /nfs/dbraw/zinc/02/03/10/350020310.db2.gz LENPZSYWOUXMDV-UHFFFAOYSA-N 0 0 243.237 3.247 10 70 BGIERN COC(=O)c1ccc2c(c1)[nH]c1c2cccc1F ZINC000216859591 344170198 /nfs/dbraw/zinc/17/01/98/344170198.db2.gz HQCWRSCEEYRYGA-UHFFFAOYSA-N 0 0 243.237 3.247 10 70 BGIERN COC(=O)c1ccc2c(c1)[nH]c1cccc(C)c12 ZINC000216859881 350019920 /nfs/dbraw/zinc/01/99/20/350019920.db2.gz RAKGUPUFSMJMDO-UHFFFAOYSA-N 0 0 239.274 3.416 10 70 BGIERN COC(=O)c1ccc2c(c1)[nH]c1ccc(C)cc12 ZINC000216860042 350020237 /nfs/dbraw/zinc/02/02/37/350020237.db2.gz YZKPVCNXHIPUEG-UHFFFAOYSA-N 0 0 239.274 3.416 10 70 BGIERN COC(=O)c1ccc2c(c1)[nH]c1c2cccc1C ZINC000216860556 350020026 /nfs/dbraw/zinc/02/00/26/350020026.db2.gz OSZHFPULFQIVIG-UHFFFAOYSA-N 0 0 239.274 3.416 10 70 BGIERN COC(=O)c1ccc2c(c1)[nH]c1cccc(F)c12 ZINC000216866778 342986948 /nfs/dbraw/zinc/98/69/48/342986948.db2.gz QHFPMAYBLQWDJL-UHFFFAOYSA-N 0 0 243.237 3.247 10 70 BGIERN COC(=O)c1cccc2cc(SC)ccc21 ZINC000217016475 343052821 /nfs/dbraw/zinc/05/28/21/343052821.db2.gz ZJCZJSZANVBFOC-UHFFFAOYSA-N 0 0 232.304 3.348 10 70 BGIERN CCc1ccc([C@@H](C)NC(=O)NCC(C)C)cc1 ZINC000217269422 490438758 /nfs/dbraw/zinc/43/87/58/490438758.db2.gz VNNZERHROMOKLQ-GFCCVEGCSA-N 0 0 248.370 3.265 10 70 BGIERN CCc1ccc([C@H](C)NC(=O)NCC(C)C)cc1 ZINC000217269423 490438669 /nfs/dbraw/zinc/43/86/69/490438669.db2.gz VNNZERHROMOKLQ-LBPRGKRZSA-N 0 0 248.370 3.265 10 70 BGIERN CC(C)c1ccc([C@@H](C)NC(=O)C(F)F)cc1 ZINC000217634836 167610295 /nfs/dbraw/zinc/61/02/95/167610295.db2.gz ZYJYMGUTYUHUNR-SECBINFHSA-N 0 0 241.281 3.252 10 70 BGIERN CC(C)c1ccc([C@H](C)NC(=O)C(F)F)cc1 ZINC000217634917 385889167 /nfs/dbraw/zinc/88/91/67/385889167.db2.gz ZYJYMGUTYUHUNR-VIFPVBQESA-N 0 0 241.281 3.252 10 70 BGIERN CC(C)(C)OC(=O)N[C@]1(C)C[C@H]1c1ccccc1 ZINC000217763731 592149304 /nfs/dbraw/zinc/14/93/04/592149304.db2.gz MAIWLJSRITYSJN-SWLSCSKDSA-N 0 0 247.338 3.457 10 70 BGIERN CCC/C=C/c1ccsc1C(=O)OC ZINC000217859193 344403491 /nfs/dbraw/zinc/40/34/91/344403491.db2.gz IBTDLXUAQFZLBG-AATRIKPKSA-N 0 0 210.298 3.348 10 70 BGIERN Cc1ccsc1/C=C\c1csc(N)n1 ZINC000217950228 388574997 /nfs/dbraw/zinc/57/49/97/388574997.db2.gz JCAAGVVZFUTUOF-IHWYPQMZSA-N 0 0 222.338 3.266 10 70 BGIERN Cc1c(OC(C)C)cccc1C(=O)OC(C)C ZINC000217953097 344423958 /nfs/dbraw/zinc/42/39/58/344423958.db2.gz WSYDMMQLKCVLIH-UHFFFAOYSA-N 0 0 236.311 3.347 10 70 BGIERN CCc1ncnc(N[C@@H](C)c2ccc(C)o2)c1F ZINC000217958938 134251011 /nfs/dbraw/zinc/25/10/11/134251011.db2.gz VLLUCGATGZICSR-VIFPVBQESA-N 0 0 249.289 3.253 10 70 BGIERN CCc1ncnc(N[C@H](C)c2ccc(C)o2)c1F ZINC000217959027 134250948 /nfs/dbraw/zinc/25/09/48/134250948.db2.gz VLLUCGATGZICSR-SECBINFHSA-N 0 0 249.289 3.253 10 70 BGIERN CCc1ncnc(N[C@@H](CC)C(C)C)c1F ZINC000217988780 134250812 /nfs/dbraw/zinc/25/08/12/134250812.db2.gz UWLZHACYYQQFGT-VIFPVBQESA-N 0 0 225.311 3.025 10 70 BGIERN CCc1ncnc(N[C@H](CC)C(C)C)c1F ZINC000217988861 134251229 /nfs/dbraw/zinc/25/12/29/134251229.db2.gz UWLZHACYYQQFGT-SECBINFHSA-N 0 0 225.311 3.025 10 70 BGIERN CCc1ncnc(N[C@@H](C)C2CCCC2)c1F ZINC000218018631 134250799 /nfs/dbraw/zinc/25/07/99/134250799.db2.gz QFUBREHZBDVLFJ-VIFPVBQESA-N 0 0 237.322 3.169 10 70 BGIERN CCc1ncnc(N[C@H](C)C2CCCC2)c1F ZINC000218018704 134250351 /nfs/dbraw/zinc/25/03/51/134250351.db2.gz 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AEBXUOOZQURZJE-YUMQZZPRSA-N 0 0 245.248 3.096 10 70 BGIERN CCC[C@@H]1C[C@H]1Nc1ccc(C(F)(F)F)nn1 ZINC000218053687 535494205 /nfs/dbraw/zinc/49/42/05/535494205.db2.gz AEBXUOOZQURZJE-HTQZYQBOSA-N 0 0 245.248 3.096 10 70 BGIERN CCC[C@H]1C[C@H]1Nc1ccc(C(F)(F)F)nn1 ZINC000218053747 134251382 /nfs/dbraw/zinc/25/13/82/134251382.db2.gz AEBXUOOZQURZJE-JGVFFNPUSA-N 0 0 245.248 3.096 10 70 BGIERN CCc1ncnc(N[C@@H](C)C(C)(C)C)c1F ZINC000218064282 134251269 /nfs/dbraw/zinc/25/12/69/134251269.db2.gz PNAJFZYHEOQFIJ-QMMMGPOBSA-N 0 0 225.311 3.025 10 70 BGIERN CC(C)C[C@H]1CN1C(=O)OCc1ccccc1 ZINC000218168840 345216774 /nfs/dbraw/zinc/21/67/74/345216774.db2.gz BHTJSSUIYYWSTH-CFMCSPIPSA-N 0 0 233.311 3.054 10 70 BGIERN C/C(=C\c1ccc([C@H]2C[C@H]2C)o1)[N+](=O)[O-] ZINC000218256386 351461079 /nfs/dbraw/zinc/46/10/79/351461079.db2.gz YNTDGDBFSLWTDR-XZAQZNTNSA-N 0 0 207.229 3.041 10 70 BGIERN C/C(=C\c1ccc([C@H]2C[C@@H]2C)o1)[N+](=O)[O-] ZINC000218256451 351460848 /nfs/dbraw/zinc/46/08/48/351460848.db2.gz 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