smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160488196 323069168 /nfs/dbraw/zinc/06/91/68/323069168.db2.gz NFLTYVIDLUUNBJ-LLVKDONJSA-N 1 1 228.336 0.869 10 70 BCIEMO CC[C@](C)(O)C[N@@H+](C)CCn1cccn1 ZINC000161059907 384460386 /nfs/dbraw/zinc/46/03/86/384460386.db2.gz UCZXMEZAZHLNJY-NSHDSACASA-N 1 1 211.309 0.976 10 70 BCIEMO CC[C@@H](O)C[NH+]1CCN(C[C@@](C)(O)CC)CC1 ZINC000161296190 384962287 /nfs/dbraw/zinc/96/22/87/384962287.db2.gz PZHKDKFWNKTMIA-OLZOCXBDSA-N 1 1 244.379 0.536 10 70 BCIEMO COC(=O)[C@H](C)C[N@H+]1CC[C@H](CCO)C1 ZINC000159708676 134786867 /nfs/dbraw/zinc/78/68/67/134786867.db2.gz QJGKUOLKCMZHCQ-NXEZZACHSA-N 1 1 215.293 0.500 10 70 BCIEMO CCOC(=O)[C@H](N)CC[N@H+]1CC[C@@H](C)C1 ZINC000218625989 170274100 /nfs/dbraw/zinc/27/41/00/170274100.db2.gz WFFLELUKGSLUQY-NXEZZACHSA-N 1 1 214.309 0.609 10 70 BCIEMO CC[C@](C)(O)C[N@H+]1CCC[C@H](CC(N)=O)C1 ZINC000161372524 384986757 /nfs/dbraw/zinc/98/67/57/384986757.db2.gz NTQRDELDASHLSI-PWSUYJOCSA-N 1 1 228.336 0.735 10 70 BCIEMO CC[C@@H](O)C[NH+]1CCN(C[C@](C)(O)CC)CC1 ZINC000161295990 384961625 /nfs/dbraw/zinc/96/16/25/384961625.db2.gz PZHKDKFWNKTMIA-CHWSQXEVSA-N 1 1 244.379 0.536 10 70 BCIEMO CC[C@@](C)(O)C[N@H+]1CC[C@H](CCO)C1 ZINC000159742946 536003787 /nfs/dbraw/zinc/00/37/87/536003787.db2.gz WGZPKGOPEJKUIW-GHMZBOCLSA-N 1 1 201.310 0.852 10 70 BCIEMO CNC(=O)CCC[N@H+]1CC[C@@H](CCO)C1 ZINC000159770478 346263083 /nfs/dbraw/zinc/26/30/83/346263083.db2.gz JEBAJFXDKUOMCV-JTQLQIEISA-N 1 1 214.309 0.217 10 70 BCIEMO CNC(=O)CCC[N@H+]1CC[C@H](CCO)C1 ZINC000159770331 346263135 /nfs/dbraw/zinc/26/31/35/346263135.db2.gz JEBAJFXDKUOMCV-SNVBAGLBSA-N 1 1 214.309 0.217 10 70 BCIEMO CO[C@]1(CN2CC[N@H+]3CCC[C@@H]3C2)CCOC1 ZINC000161383113 346487139 /nfs/dbraw/zinc/48/71/39/346487139.db2.gz USTIBXJQEFDSKG-OLZOCXBDSA-N 1 1 240.347 0.572 10 70 BCIEMO CO[C@]1(C[N@@H+]2CCN3CCC[C@@H]3C2)CCOC1 ZINC000161383113 346487143 /nfs/dbraw/zinc/48/71/43/346487143.db2.gz USTIBXJQEFDSKG-OLZOCXBDSA-N 1 1 240.347 0.572 10 70 BCIEMO CO[C@]1(C[N@H+]2CCN3CCC[C@@H]3C2)CCOC1 ZINC000161383113 346487146 /nfs/dbraw/zinc/48/71/46/346487146.db2.gz USTIBXJQEFDSKG-OLZOCXBDSA-N 1 1 240.347 0.572 10 70 BCIEMO CO[C@@]1(CN2CC[N@H+]3CCC[C@@H]3C2)CCOC1 ZINC000161383208 362811061 /nfs/dbraw/zinc/81/10/61/362811061.db2.gz USTIBXJQEFDSKG-CHWSQXEVSA-N 1 1 240.347 0.572 10 70 BCIEMO CO[C@@]1(C[N@@H+]2CCN3CCC[C@@H]3C2)CCOC1 ZINC000161383208 362811065 /nfs/dbraw/zinc/81/10/65/362811065.db2.gz USTIBXJQEFDSKG-CHWSQXEVSA-N 1 1 240.347 0.572 10 70 BCIEMO CO[C@@]1(C[N@H+]2CCN3CCC[C@@H]3C2)CCOC1 ZINC000161383208 362811069 /nfs/dbraw/zinc/81/10/69/362811069.db2.gz USTIBXJQEFDSKG-CHWSQXEVSA-N 1 1 240.347 0.572 10 70 BCIEMO CC[C@@](C)(O)C[N@@H+](C)CC(=O)N(C)C ZINC000160482283 388070367 /nfs/dbraw/zinc/07/03/67/388070367.db2.gz KXZBZILZLQCUAU-SNVBAGLBSA-N 1 1 202.298 0.167 10 70 BCIEMO CC[C@](C)(O)C[N@@H+](C)CC(=O)NCCCOC ZINC000160525130 388072453 /nfs/dbraw/zinc/07/24/53/388072453.db2.gz MMGSOYDVAUJLMI-LBPRGKRZSA-N 1 1 246.351 0.232 10 70 BCIEMO CCOC(=O)[C@@H](N)CC[N@H+]1CC[C@@H](C)C1 ZINC000218625910 170252123 /nfs/dbraw/zinc/25/21/23/170252123.db2.gz WFFLELUKGSLUQY-ZJUUUORDSA-N 1 1 214.309 0.609 10 70 BCIEMO CC[C@H](CO)[NH+]1CCN(C[C@@](C)(O)CC)CC1 ZINC000161303215 384479283 /nfs/dbraw/zinc/47/92/83/384479283.db2.gz MRFBBBVICKURLR-OLZOCXBDSA-N 1 1 244.379 0.536 10 70 BCIEMO CC[N@@H+](CCNC(=O)n1ccnc1)C1CC1 ZINC000218604162 592167715 /nfs/dbraw/zinc/16/77/15/592167715.db2.gz JOPWACFVVKZKHY-UHFFFAOYSA-N 1 1 222.292 0.925 10 70 BCIEMO CC[C@](C)(O)C[N@H+]1CC[C@H](CCO)C1 ZINC000159742824 345512092 /nfs/dbraw/zinc/51/20/92/345512092.db2.gz WGZPKGOPEJKUIW-MNOVXSKESA-N 1 1 201.310 0.852 10 70 BCIEMO CCN(CC)C(=O)C[N@@H+](C)C[C@@](C)(O)CC ZINC000160345010 384403192 /nfs/dbraw/zinc/40/31/92/384403192.db2.gz COMVIQKDXFQBCF-LBPRGKRZSA-N 1 1 230.352 0.948 10 70 BCIEMO CC[C@@H](CO)[NH+]1CCN(C[C@@](C)(O)CC)CC1 ZINC000161303084 384964489 /nfs/dbraw/zinc/96/44/89/384964489.db2.gz MRFBBBVICKURLR-STQMWFEESA-N 1 1 244.379 0.536 10 70 BCIEMO CC[C@@](C)(O)C[N@@H+](C)CC(=O)NCCCOC ZINC000160525242 388073762 /nfs/dbraw/zinc/07/37/62/388073762.db2.gz MMGSOYDVAUJLMI-GFCCVEGCSA-N 1 1 246.351 0.232 10 70 BCIEMO O=C(N[C@@H]1CCOC1)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000159454678 397947532 /nfs/dbraw/zinc/94/75/32/397947532.db2.gz MGLQNGIIQRBSGV-GHMZBOCLSA-N 1 1 239.319 0.265 10 70 BCIEMO C[C@H](O)C[C@@H]1CCC[N@H+]1CC(C)(C)O ZINC000159374995 361232493 /nfs/dbraw/zinc/23/24/93/361232493.db2.gz XTCZYJAOFMNGAS-UWVGGRQHSA-N 1 1 201.310 0.993 10 70 BCIEMO C[C@H](C(N)=S)[N@H+]1CCCO[C@@H](C)C1 ZINC000217576267 371981400 /nfs/dbraw/zinc/98/14/00/371981400.db2.gz SPVKLGLERKJHLS-JGVFFNPUSA-N 1 1 202.323 0.772 10 70 BCIEMO CC[C@@](C)(O)C[N@H+]1CCC[C@H](CC(N)=O)C1 ZINC000161372627 384989107 /nfs/dbraw/zinc/98/91/07/384989107.db2.gz NTQRDELDASHLSI-ZYHUDNBSSA-N 1 1 228.336 0.735 10 70 BCIEMO COC(C[N@H+]1CCC[C@@H](n2cncn2)C1)OC ZINC000160981736 349349559 /nfs/dbraw/zinc/34/95/59/349349559.db2.gz XCQISFDDZRSERR-SNVBAGLBSA-N 1 1 240.307 0.534 10 70 BCIEMO CC[C@H](CO)[NH+]1CCN(C[C@](C)(O)CC)CC1 ZINC000161302960 384964820 /nfs/dbraw/zinc/96/48/20/384964820.db2.gz MRFBBBVICKURLR-CHWSQXEVSA-N 1 1 244.379 0.536 10 70 BCIEMO CC[C@H](O)C[NH+]1CCN(C[C@@](C)(O)CC)CC1 ZINC000161296090 384962673 /nfs/dbraw/zinc/96/26/73/384962673.db2.gz PZHKDKFWNKTMIA-STQMWFEESA-N 1 1 244.379 0.536 10 70 BCIEMO CCN(CC)C(=O)C[N@@H+](C)C[C@](C)(O)CC ZINC000160345129 388059803 /nfs/dbraw/zinc/05/98/03/388059803.db2.gz COMVIQKDXFQBCF-GFCCVEGCSA-N 1 1 230.352 0.948 10 70 BCIEMO COC(=O)[C@@H](C)C[N@H+]1CC[C@H](CCO)C1 ZINC000159708553 134787088 /nfs/dbraw/zinc/78/70/88/134787088.db2.gz QJGKUOLKCMZHCQ-VHSXEESVSA-N 1 1 215.293 0.500 10 70 BCIEMO C[C@H](O)C[C@H]1CCC[N@H+]1CC(C)(C)O ZINC000159375241 361232483 /nfs/dbraw/zinc/23/24/83/361232483.db2.gz XTCZYJAOFMNGAS-VHSXEESVSA-N 1 1 201.310 0.993 10 70 BCIEMO O=C(N[C@@H]1CCOC1)N1CC[N@H+]2CCC[C@H]2C1 ZINC000159454810 385988721 /nfs/dbraw/zinc/98/87/21/385988721.db2.gz MGLQNGIIQRBSGV-MNOVXSKESA-N 1 1 239.319 0.265 10 70 BCIEMO OCC[C@@H]1CC[N@H+](Cc2ncccn2)C1 ZINC000159772748 361289758 /nfs/dbraw/zinc/28/97/58/361289758.db2.gz XBTZIUVDZMDTIH-JTQLQIEISA-N 1 1 207.277 0.681 10 70 BCIEMO OCC[C@@H]1CC[N@@H+](Cc2ncccn2)C1 ZINC000159772748 361289765 /nfs/dbraw/zinc/28/97/65/361289765.db2.gz XBTZIUVDZMDTIH-JTQLQIEISA-N 1 1 207.277 0.681 10 70 BCIEMO C[C@H](CNC(=O)n1ccnc1)[N@@H+](C)C1CC1 ZINC000218605327 592167964 /nfs/dbraw/zinc/16/79/64/592167964.db2.gz ZUVWEJSRIGUHHJ-SECBINFHSA-N 1 1 222.292 0.924 10 70 BCIEMO COC(=O)[C@@H](C)C[N@H+]1CCO[C@@H](C)C1 ZINC000217739933 134250460 /nfs/dbraw/zinc/25/04/60/134250460.db2.gz HXNFMLBXCPTZBW-IUCAKERBSA-N 1 1 201.266 0.516 10 70 BCIEMO CCNC(=O)C[N@@H+](CC)C[C@@](C)(O)CC ZINC000160425941 386576010 /nfs/dbraw/zinc/57/60/10/386576010.db2.gz DVDCNWIKMPKPES-NSHDSACASA-N 1 1 216.325 0.605 10 70 BCIEMO COC(C[N@H+]1CC[C@@H](c2cnn(C)c2)C1)OC ZINC000161142346 173959930 /nfs/dbraw/zinc/95/99/30/173959930.db2.gz SKQMRVQONSAWSI-SNVBAGLBSA-N 1 1 239.319 0.828 10 70 BCIEMO CC[N@@H+]1CCO[C@@H](CNc2ncc(C)cn2)C1 ZINC000160767178 538906167 /nfs/dbraw/zinc/90/61/67/538906167.db2.gz PEHYRQRXXLBTKL-NSHDSACASA-N 1 1 236.319 0.918 10 70 BCIEMO CC[N@H+]1CCO[C@@H](CNc2ncc(C)cn2)C1 ZINC000160767178 538906168 /nfs/dbraw/zinc/90/61/68/538906168.db2.gz PEHYRQRXXLBTKL-NSHDSACASA-N 1 1 236.319 0.918 10 70 BCIEMO COC(C[N@H+]1CCC[C@H](n2cncn2)C1)OC ZINC000160981606 349349642 /nfs/dbraw/zinc/34/96/42/349349642.db2.gz XCQISFDDZRSERR-JTQLQIEISA-N 1 1 240.307 0.534 10 70 BCIEMO OCC[C@H]1CC[N@H+](Cc2ncccn2)C1 ZINC000159772613 361290111 /nfs/dbraw/zinc/29/01/11/361290111.db2.gz XBTZIUVDZMDTIH-SNVBAGLBSA-N 1 1 207.277 0.681 10 70 BCIEMO OCC[C@H]1CC[N@@H+](Cc2ncccn2)C1 ZINC000159772613 361290118 /nfs/dbraw/zinc/29/01/18/361290118.db2.gz XBTZIUVDZMDTIH-SNVBAGLBSA-N 1 1 207.277 0.681 10 70 BCIEMO CC[C@@H](CO)[NH+]1CCN(C[C@](C)(O)CC)CC1 ZINC000161302826 384965134 /nfs/dbraw/zinc/96/51/34/384965134.db2.gz MRFBBBVICKURLR-QWHCGFSZSA-N 1 1 244.379 0.536 10 70 BCIEMO CC[C@@](C)(O)C[N@@H+](C)CCn1cccn1 ZINC000161060052 171178644 /nfs/dbraw/zinc/17/86/44/171178644.db2.gz UCZXMEZAZHLNJY-LLVKDONJSA-N 1 1 211.309 0.976 10 70 BCIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2cn[nH]c2)C1 ZINC000161097388 167026911 /nfs/dbraw/zinc/02/69/11/167026911.db2.gz HFGSDFSLRMUJFQ-KOLCDFICSA-N 1 1 236.319 0.868 10 70 BCIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2cn[nH]c2)[C@@H](C)C1 ZINC000161097509 167033457 /nfs/dbraw/zinc/03/34/57/167033457.db2.gz HFGSDFSLRMUJFQ-ONGXEEELSA-N 1 1 236.319 0.868 10 70 BCIEMO CC[N@@H+]1CCO[C@H](CNc2ncc(C)cn2)C1 ZINC000160767039 566324826 /nfs/dbraw/zinc/32/48/26/566324826.db2.gz PEHYRQRXXLBTKL-LLVKDONJSA-N 1 1 236.319 0.918 10 70 BCIEMO CC[N@H+]1CCO[C@H](CNc2ncc(C)cn2)C1 ZINC000160767039 566324837 /nfs/dbraw/zinc/32/48/37/566324837.db2.gz PEHYRQRXXLBTKL-LLVKDONJSA-N 1 1 236.319 0.918 10 70 BCIEMO CC[C@](C)(O)C[N@@H+](C)C[C@H](O)C1CC1 ZINC000161466147 538915805 /nfs/dbraw/zinc/91/58/05/538915805.db2.gz CCUKVHNEYUPYLN-QWRGUYRKSA-N 1 1 201.310 0.850 10 70 BCIEMO CC[C@@](C)(O)C[N@@H+](C)C[C@H](O)C1CC1 ZINC000161466267 538111638 /nfs/dbraw/zinc/11/16/38/538111638.db2.gz CCUKVHNEYUPYLN-WDEREUQCSA-N 1 1 201.310 0.850 10 70 BCIEMO COC(C[N@H+]1CC[C@H](c2cnn(C)c2)C1)OC ZINC000161142459 384467792 /nfs/dbraw/zinc/46/77/92/384467792.db2.gz SKQMRVQONSAWSI-JTQLQIEISA-N 1 1 239.319 0.828 10 70 BCIEMO C[C@@H](O)C[C@@H]1CCC[N@H+]1CC(C)(C)O ZINC000159375118 361232890 /nfs/dbraw/zinc/23/28/90/361232890.db2.gz XTCZYJAOFMNGAS-ZJUUUORDSA-N 1 1 201.310 0.993 10 70 BCIEMO CC[C@](C)(O)C[N@@H+](C)CC(=O)N(C)C ZINC000160482151 388070571 /nfs/dbraw/zinc/07/05/71/388070571.db2.gz KXZBZILZLQCUAU-JTQLQIEISA-N 1 1 202.298 0.167 10 70 BCIEMO CCNC(=O)C[N@@H+](CC)C[C@](C)(O)CC ZINC000160426079 386575610 /nfs/dbraw/zinc/57/56/10/386575610.db2.gz DVDCNWIKMPKPES-LLVKDONJSA-N 1 1 216.325 0.605 10 70 BCIEMO CCOC(=O)[C@H](N)CC[N@@H+](C)[C@@H](C)CC ZINC000218578520 170274217 /nfs/dbraw/zinc/27/42/17/170274217.db2.gz ZLFYIYQQBSEMEI-VHSXEESVSA-N 1 1 216.325 0.997 10 70 BCIEMO CC[C@H](O)C[NH+]1CCN(C[C@](C)(O)CC)CC1 ZINC000161295902 384962253 /nfs/dbraw/zinc/96/22/53/384962253.db2.gz PZHKDKFWNKTMIA-QWHCGFSZSA-N 1 1 244.379 0.536 10 70 BCIEMO C[C@@H](O)C[C@H]1CCC[N@H+]1CC(C)(C)O ZINC000159375385 134771554 /nfs/dbraw/zinc/77/15/54/134771554.db2.gz XTCZYJAOFMNGAS-NXEZZACHSA-N 1 1 201.310 0.993 10 70 BCIEMO CN(C)C(=O)[C@H]1CCC[N@H+]1CCn1ccnc1 ZINC000159732803 172386148 /nfs/dbraw/zinc/38/61/48/172386148.db2.gz BPZXXJURBMUGKJ-LLVKDONJSA-N 1 1 236.319 0.436 10 70 BCIEMO CC(C)C[N@H+]1CCC[C@@H]1CNS(C)(=O)=O ZINC000160281123 323075368 /nfs/dbraw/zinc/07/53/68/323075368.db2.gz UGTSYEPAMFLKFT-SNVBAGLBSA-N 1 1 234.365 0.656 10 70 BCIEMO C[C@@H](CNC(=O)n1ccnc1)[N@@H+](C)C1CC1 ZINC000218605263 592167681 /nfs/dbraw/zinc/16/76/81/592167681.db2.gz ZUVWEJSRIGUHHJ-VIFPVBQESA-N 1 1 222.292 0.924 10 70 BCIEMO