smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1CCCC1)N1CCN(C(=O)[C@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000188756562 379776032 /nfs/dbraw/zinc/77/60/32/379776032.db2.gz JQSQSCQQKUVPOR-QWHCGFSZSA-N 1 3 312.389 -0.547 10 0 DBAEHO COCC[N@H+](C)CCCNC(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000117034241 379882264 /nfs/dbraw/zinc/88/22/64/379882264.db2.gz JWCBBFXZZSEDGF-AWEZNQCLSA-N 1 3 316.446 -0.073 10 0 DBAEHO COCC[N@@H+](C)CCCNC(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000117034241 379882266 /nfs/dbraw/zinc/88/22/66/379882266.db2.gz JWCBBFXZZSEDGF-AWEZNQCLSA-N 1 3 316.446 -0.073 10 0 DBAEHO C[NH+]1CCC(N2CCC(NC(=O)CCNC(N)=O)CC2)CC1 ZINC000126656683 379895276 /nfs/dbraw/zinc/89/52/76/379895276.db2.gz UZENUQWUCIETJN-UHFFFAOYSA-N 1 3 311.430 -0.280 10 0 DBAEHO CN(C)CCOc1cccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000164625660 392591809 /nfs/dbraw/zinc/59/18/09/392591809.db2.gz QSRKCEYMVCXTFM-HIFRSBDPSA-N 1 3 307.394 -0.034 10 0 DBAEHO CN(C)CCOc1ccccc1C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262301983 544657247 /nfs/dbraw/zinc/65/72/47/544657247.db2.gz PQUMWOORFNMWDO-JSGCOSHPSA-N 1 3 307.394 -0.063 10 0 DBAEHO CN1CCC[C@H]1C(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000182535939 378327692 /nfs/dbraw/zinc/32/76/92/378327692.db2.gz BNOAYGBIOXAWKM-AWEZNQCLSA-N 1 3 308.426 -0.249 10 0 DBAEHO O=C(CC1(N2CCOCC2)CCCC1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262379678 380190335 /nfs/dbraw/zinc/19/03/35/380190335.db2.gz WWSGCIGDXXLGAN-UONOGXRCSA-N 1 3 311.426 -0.282 10 0 DBAEHO CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000182535918 378328151 /nfs/dbraw/zinc/32/81/51/378328151.db2.gz BNOAYGBIOXAWKM-CQSZACIVSA-N 1 3 308.426 -0.249 10 0 DBAEHO O=C(CC1(N2CCOCC2)CCCC1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262379679 380189044 /nfs/dbraw/zinc/18/90/44/380189044.db2.gz WWSGCIGDXXLGAN-ZIAGYGMSSA-N 1 3 311.426 -0.282 10 0 DBAEHO CN(C)CCOc1ccccc1C(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262301981 544657390 /nfs/dbraw/zinc/65/73/90/544657390.db2.gz PQUMWOORFNMWDO-GXTWGEPZSA-N 1 3 307.394 -0.063 10 0 DBAEHO CN(C)CCNC(=O)c1cccc(CNC(=O)C2C[NH2+]C2)c1 ZINC000263347930 289163823 /nfs/dbraw/zinc/16/38/23/289163823.db2.gz ZSWHNVBNCRUZGL-UHFFFAOYSA-N 1 3 304.394 -0.186 10 0 DBAEHO CN(C)C[C@H]1CN(CCN2CCO[C@@H](C[NH+](C)C)C2)CCO1 ZINC000246825832 289218141 /nfs/dbraw/zinc/21/81/41/289218141.db2.gz XAHLBEOGYGVIEG-HOTGVXAUSA-N 1 3 314.474 -0.489 10 0 DBAEHO CN(C)[C@]1(CNC(=O)N(C)[C@H]2C[NH2+]C[C@@H]2O)CCSC1 ZINC000333389634 522110658 /nfs/dbraw/zinc/11/06/58/522110658.db2.gz ONZHHUNJYPXLTE-GVXVVHGQSA-N 1 3 302.444 -0.602 10 0 DBAEHO NC(=O)[C@H]1CCCN(CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072447711 191169264 /nfs/dbraw/zinc/16/92/64/191169264.db2.gz YKUSLVQPTCLJQY-LBPRGKRZSA-N 1 3 318.425 -0.226 10 0 DBAEHO CN1CC2(C[C@@H]1C(=O)NCCc1nnc(N)s1)CC[NH2+]CC2 ZINC000072477089 191180084 /nfs/dbraw/zinc/18/00/84/191180084.db2.gz ADEVNEWEFZLAGQ-SNVBAGLBSA-N 1 3 324.454 -0.147 10 0 DBAEHO [NH3+]CCn1cc(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)nn1 ZINC000077456518 374721918 /nfs/dbraw/zinc/72/19/18/374721918.db2.gz AKCNDTNLYBQQHP-ZDUSSCGKSA-N 1 3 322.413 -0.436 10 0 DBAEHO C[C@@H](O)C[NH+]1CCC(CN(C)CC(=O)N2CCNC2=O)CC1 ZINC000171588279 278395090 /nfs/dbraw/zinc/39/50/90/278395090.db2.gz JZQDQEAJDKWWCD-GFCCVEGCSA-N 1 3 312.414 -0.437 10 0 DBAEHO CN1CC2(C[C@H]1C(=O)NCCc1nnc(N)s1)CC[NH2+]CC2 ZINC000072477090 191179857 /nfs/dbraw/zinc/17/98/57/191179857.db2.gz ADEVNEWEFZLAGQ-JTQLQIEISA-N 1 3 324.454 -0.147 10 0 DBAEHO CCS(=O)(=O)NCCN(C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000109328961 375615598 /nfs/dbraw/zinc/61/55/98/375615598.db2.gz ANDOMABAWQSXBU-ZDUSSCGKSA-N 1 3 321.487 -0.050 10 0 DBAEHO CN(C)C[C@@H]1CN(CCN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000114720588 289202216 /nfs/dbraw/zinc/20/22/16/289202216.db2.gz XAHLBEOGYGVIEG-HZPDHXFCSA-N 1 3 314.474 -0.489 10 0 DBAEHO [NH3+]CCn1cc(C(=O)N2CCCO[C@H](CN3CCCC3)C2)nn1 ZINC000077456515 374721595 /nfs/dbraw/zinc/72/15/95/374721595.db2.gz AKCNDTNLYBQQHP-CYBMUJFWSA-N 1 3 322.413 -0.436 10 0 DBAEHO CCN(CC)CC(=O)N1CCN(C(=O)[C@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000188756496 379775976 /nfs/dbraw/zinc/77/59/76/379775976.db2.gz FWBZODZTCOTTSC-QWHCGFSZSA-N 1 3 314.405 -0.301 10 0 DBAEHO COCCN(C)CCNC(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000171212213 382649555 /nfs/dbraw/zinc/64/95/55/382649555.db2.gz FUGOQPNSXRHCAI-AWEZNQCLSA-N 1 3 316.446 -0.289 10 0 DBAEHO COCCN(C)CCNC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000171212218 382649632 /nfs/dbraw/zinc/64/96/32/382649632.db2.gz FUGOQPNSXRHCAI-CQSZACIVSA-N 1 3 316.446 -0.289 10 0 DBAEHO CCS(=O)(=O)NCCN(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000109328959 280021927 /nfs/dbraw/zinc/02/19/27/280021927.db2.gz ANDOMABAWQSXBU-CYBMUJFWSA-N 1 3 321.487 -0.050 10 0 DBAEHO CN(C)CCOc1ccccc1C(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262301989 521807208 /nfs/dbraw/zinc/80/72/08/521807208.db2.gz PQUMWOORFNMWDO-TZMCWYRMSA-N 1 3 307.394 -0.063 10 0 DBAEHO C[NH+]1CCC(N2CCC(NC(=O)[C@@H]3CNC(=O)C3)CC2)CC1 ZINC000050797559 523767280 /nfs/dbraw/zinc/76/72/80/523767280.db2.gz SPGCPKBPJUJBFX-LBPRGKRZSA-N 1 3 308.426 -0.203 10 0 DBAEHO CN(C)CCOc1cccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000164625450 392591766 /nfs/dbraw/zinc/59/17/66/392591766.db2.gz QSRKCEYMVCXTFM-ZFWWWQNUSA-N 1 3 307.394 -0.034 10 0 DBAEHO CN(C)CCOc1ccccc1C(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262301986 544657058 /nfs/dbraw/zinc/65/70/58/544657058.db2.gz PQUMWOORFNMWDO-OCCSQVGLSA-N 1 3 307.394 -0.063 10 0 DBAEHO COCCN(C)CCNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000117044141 379551770 /nfs/dbraw/zinc/55/17/70/379551770.db2.gz BLPRLEIEQXQCEJ-CYBMUJFWSA-N 1 3 302.419 -0.463 10 0 DBAEHO CN(C)CCOc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000237187324 521806179 /nfs/dbraw/zinc/80/61/79/521806179.db2.gz SQRGMVHHLXTTQY-KGLIPLIRSA-N 1 3 307.394 -0.034 10 0 DBAEHO COCCC[N@H+](C)CCNC(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000175735035 379715904 /nfs/dbraw/zinc/71/59/04/379715904.db2.gz CNQDZRPYCNQBEY-AWEZNQCLSA-N 1 3 316.446 -0.073 10 0 DBAEHO COCCC[N@@H+](C)CCNC(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000175735035 379715914 /nfs/dbraw/zinc/71/59/14/379715914.db2.gz CNQDZRPYCNQBEY-AWEZNQCLSA-N 1 3 316.446 -0.073 10 0 DBAEHO C[C@@H](NC(N)=O)C(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000050801816 379912963 /nfs/dbraw/zinc/91/29/63/379912963.db2.gz KKKBFOWCCHWNOH-LLVKDONJSA-N 1 3 311.430 -0.282 10 0 DBAEHO COCCN(C)CCNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000117044144 379552262 /nfs/dbraw/zinc/55/22/62/379552262.db2.gz BLPRLEIEQXQCEJ-ZDUSSCGKSA-N 1 3 302.419 -0.463 10 0 DBAEHO C[C@H](O)C[NH+]1CCC(CN(C)CC(=O)N2CCNC2=O)CC1 ZINC000171588273 379694857 /nfs/dbraw/zinc/69/48/57/379694857.db2.gz JZQDQEAJDKWWCD-LBPRGKRZSA-N 1 3 312.414 -0.437 10 0 DBAEHO COCC[N@H+](C)CCCNC(=O)N1CCO[C@H](CN(C)C)C1 ZINC000117034238 379881065 /nfs/dbraw/zinc/88/10/65/379881065.db2.gz JWCBBFXZZSEDGF-CQSZACIVSA-N 1 3 316.446 -0.073 10 0 DBAEHO COCC[N@@H+](C)CCCNC(=O)N1CCO[C@H](CN(C)C)C1 ZINC000117034238 379881070 /nfs/dbraw/zinc/88/10/70/379881070.db2.gz JWCBBFXZZSEDGF-CQSZACIVSA-N 1 3 316.446 -0.073 10 0 DBAEHO CN(C)[C@@]1(CNC(=O)N(C)[C@H]2C[NH2+]C[C@@H]2O)CCSC1 ZINC000333389632 522062311 /nfs/dbraw/zinc/06/23/11/522062311.db2.gz ONZHHUNJYPXLTE-GMXVVIOVSA-N 1 3 302.444 -0.602 10 0 DBAEHO CN(C)CCOc1ccccc1CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000237187355 521806752 /nfs/dbraw/zinc/80/67/52/521806752.db2.gz SQRGMVHHLXTTQY-KBPBESRZSA-N 1 3 307.394 -0.034 10 0 DBAEHO COCCC[N@H+](C)CCNC(=O)N1CCO[C@H](CN(C)C)C1 ZINC000175735017 379716688 /nfs/dbraw/zinc/71/66/88/379716688.db2.gz CNQDZRPYCNQBEY-CQSZACIVSA-N 1 3 316.446 -0.073 10 0 DBAEHO COCCC[N@@H+](C)CCNC(=O)N1CCO[C@H](CN(C)C)C1 ZINC000175735017 379716692 /nfs/dbraw/zinc/71/66/92/379716692.db2.gz CNQDZRPYCNQBEY-CQSZACIVSA-N 1 3 316.446 -0.073 10 0 DBAEHO C[NH+]1CCC(N2CCC(NC(=O)[C@H]3CNC(=O)C3)CC2)CC1 ZINC000050797557 379913862 /nfs/dbraw/zinc/91/38/62/379913862.db2.gz SPGCPKBPJUJBFX-GFCCVEGCSA-N 1 3 308.426 -0.203 10 0 DBAEHO O=C(CC1(N2CCOCC2)CCCC1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262379676 380189540 /nfs/dbraw/zinc/18/95/40/380189540.db2.gz WWSGCIGDXXLGAN-KBPBESRZSA-N 1 3 311.426 -0.282 10 0 DBAEHO O=C(CC1(N2CCOCC2)CCCC1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262379677 380190508 /nfs/dbraw/zinc/19/05/08/380190508.db2.gz WWSGCIGDXXLGAN-KGLIPLIRSA-N 1 3 311.426 -0.282 10 0 DBAEHO NC(=O)[C@@H]1CCCN(CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072447712 191168971 /nfs/dbraw/zinc/16/89/71/191168971.db2.gz YKUSLVQPTCLJQY-GFCCVEGCSA-N 1 3 318.425 -0.226 10 0 DBAEHO CN(C)CCOc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000262421588 521797884 /nfs/dbraw/zinc/79/78/84/521797884.db2.gz QOIHKXDXTUPFJG-HIFRSBDPSA-N 1 3 307.394 -0.034 10 0 DBAEHO