smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H](C)C[N@H+](C)CC[NH3+] 160766642 538048973 /nfs/dbraw/zinc/04/89/73/538048973.db2.gz KMDURFMQPSCJOK-MRVPVSSYSA-N 2 1 160.261 0.159 10 70 ACIEMP COC[C@H](C)C[N@@H+](C)CC[NH3+] 160766642 538048978 /nfs/dbraw/zinc/04/89/78/538048978.db2.gz KMDURFMQPSCJOK-MRVPVSSYSA-N 2 1 160.261 0.159 10 70 ACIEMP COC[C@@H](C)C[N@H+](C)CC[NH3+] 160766520 538050942 /nfs/dbraw/zinc/05/09/42/538050942.db2.gz KMDURFMQPSCJOK-QMMMGPOBSA-N 2 1 160.261 0.159 10 70 ACIEMP COC[C@@H](C)C[N@@H+](C)CC[NH3+] 160766520 538050951 /nfs/dbraw/zinc/05/09/51/538050951.db2.gz KMDURFMQPSCJOK-QMMMGPOBSA-N 2 1 160.261 0.159 10 70 ACIEMP CO[C@H](C)C[N@H+](CC[NH3+])C(C)C 161013799 538054855 /nfs/dbraw/zinc/05/48/55/538054855.db2.gz CTOZYKCGOBQEDT-SECBINFHSA-N 2 1 174.288 0.690 10 70 ACIEMP CO[C@H](C)C[N@@H+](CC[NH3+])C(C)C 161013799 538054868 /nfs/dbraw/zinc/05/48/68/538054868.db2.gz CTOZYKCGOBQEDT-SECBINFHSA-N 2 1 174.288 0.690 10 70 ACIEMP CO[C@@H](C)C[N@H+](CC[NH3+])C(C)C 161013930 538055659 /nfs/dbraw/zinc/05/56/59/538055659.db2.gz CTOZYKCGOBQEDT-VIFPVBQESA-N 2 1 174.288 0.690 10 70 ACIEMP CO[C@@H](C)C[N@@H+](CC[NH3+])C(C)C 161013930 538055663 /nfs/dbraw/zinc/05/56/63/538055663.db2.gz CTOZYKCGOBQEDT-VIFPVBQESA-N 2 1 174.288 0.690 10 70 ACIEMP CC[C@H](CCO)[NH2+]C(C)(C)C[NH3+] 217795028 571937344 /nfs/dbraw/zinc/93/73/44/571937344.db2.gz QMDFBXMVAQJPPS-MRVPVSSYSA-N 2 1 174.288 0.474 10 70 ACIEMP C[C@H]1C[N@@H+]([C@H](C)CCC[NH3+])CCN1C 216705179 571944350 /nfs/dbraw/zinc/94/43/50/571944350.db2.gz ADOQYGWNWAGUJY-MNOVXSKESA-N 2 1 199.342 0.750 10 70 ACIEMP CC[C@@H](C[NH2+]C)N1CC[N@@H+](C)[C@@H](C)C1 216708398 571944487 /nfs/dbraw/zinc/94/44/87/571944487.db2.gz YLTCQLIWIYKEJM-QWRGUYRKSA-N 2 1 199.342 0.620 10 70 ACIEMP CC[C@H](C[NH2+]C)N1CC[N@@H+](C)[C@@H](C)C1 216708441 571947290 /nfs/dbraw/zinc/94/72/90/571947290.db2.gz YLTCQLIWIYKEJM-WDEREUQCSA-N 2 1 199.342 0.620 10 70 ACIEMP C[C@@H](CN(C)C)[NH2+][C@@H]1CCC[NH2+]CC1 160697012 572043024 /nfs/dbraw/zinc/04/30/24/572043024.db2.gz PLUBXUICCQPYOJ-WDEREUQCSA-N 2 1 199.342 0.668 10 70 ACIEMP CC[C@H]1C[N@@H+](CCO)CC[C@@H]1[NH2+]C 159480200 573408108 /nfs/dbraw/zinc/40/81/08/573408108.db2.gz BDTUHMMFKOCWDU-UWVGGRQHSA-N 2 1 186.299 0.299 10 70 ACIEMP CC[C@@H]1C[N@@H+](CCO)CC[C@@H]1[NH2+]C 159480072 573408385 /nfs/dbraw/zinc/40/83/85/573408385.db2.gz BDTUHMMFKOCWDU-ZJUUUORDSA-N 2 1 186.299 0.299 10 70 ACIEMP CC[C@@H](C)[N@@H+](C)CCN[C@@H]1CC[NH2+]C1 217921790 487027993 /nfs/dbraw/zinc/02/79/93/487027993.db2.gz GDIJORJDATVUHN-GHMZBOCLSA-N 2 1 199.342 0.668 10 70 ACIEMP CCC[N@@H+](CC)CCN[C@@H]1CC[NH2+]C1 217732264 487028204 /nfs/dbraw/zinc/02/82/04/487028204.db2.gz KZOLCAXAFPOWRY-LLVKDONJSA-N 2 1 199.342 0.670 10 70 ACIEMP CCC[N@@H+](CC)CCN[C@H]1CC[NH2+]C1 217732342 487028250 /nfs/dbraw/zinc/02/82/50/487028250.db2.gz KZOLCAXAFPOWRY-NSHDSACASA-N 2 1 199.342 0.670 10 70 ACIEMP CC[C@H](C)[N@@H+](C)CCN[C@@H]1CC[NH2+]C1 217921898 487028279 /nfs/dbraw/zinc/02/82/79/487028279.db2.gz GDIJORJDATVUHN-WDEREUQCSA-N 2 1 199.342 0.668 10 70 ACIEMP CC[N@@H+](CCN[C@H]1CC[NH2+]C1)C1CC1 217517317 409513398 /nfs/dbraw/zinc/51/33/98/409513398.db2.gz GEYYWVLMRIXPBW-JTQLQIEISA-N 2 1 197.326 0.422 10 70 ACIEMP C[C@H]1C[N@@H+](C[C@H](C)C(N)=[NH2+])CCCO1 217578549 344403495 /nfs/dbraw/zinc/40/34/95/344403495.db2.gz AQTFSGLUWZLPHG-IUCAKERBSA-N 2 1 199.298 0.669 10 70 ACIEMP C[N@H+]1CCC[C@H]1CNCc1ncc[nH]1 218234862 344410493 /nfs/dbraw/zinc/41/04/93/344410493.db2.gz ONILJAAEAZYVQX-VIFPVBQESA-N 2 1 194.282 0.594 10 70 ACIEMP CN1CCC[C@H]1C[NH2+]Cc1ncc[nH]1 218234862 344410495 /nfs/dbraw/zinc/41/04/95/344410495.db2.gz ONILJAAEAZYVQX-VIFPVBQESA-N 2 1 194.282 0.594 10 70 ACIEMP C[C@@H](CN[C@@H]1CC[NH2+]C1)[N@@H+](C)C1CC1 217624958 409513172 /nfs/dbraw/zinc/51/31/72/409513172.db2.gz QSGKBCNVXKMOFT-VHSXEESVSA-N 2 1 197.326 0.421 10 70 ACIEMP CC[N@@H+](CCN[C@@H]1CC[NH2+]C1)C1CC1 217517229 409513190 /nfs/dbraw/zinc/51/31/90/409513190.db2.gz GEYYWVLMRIXPBW-SNVBAGLBSA-N 2 1 197.326 0.422 10 70 ACIEMP C[C@@H](CN[C@H]1CC[NH2+]C1)[N@@H+](C)C1CC1 217625122 409513246 /nfs/dbraw/zinc/51/32/46/409513246.db2.gz QSGKBCNVXKMOFT-UWVGGRQHSA-N 2 1 197.326 0.421 10 70 ACIEMP C[C@H](CN[C@H]1CC[NH2+]C1)[N@@H+](C)C1CC1 217625197 409513300 /nfs/dbraw/zinc/51/33/00/409513300.db2.gz QSGKBCNVXKMOFT-ZJUUUORDSA-N 2 1 197.326 0.421 10 70 ACIEMP C[C@H](CN[C@@H]1CC[NH2+]C1)[N@@H+](C)C1CC1 217625033 409513335 /nfs/dbraw/zinc/51/33/35/409513335.db2.gz QSGKBCNVXKMOFT-NXEZZACHSA-N 2 1 197.326 0.421 10 70 ACIEMP CC(C)[C@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 218274665 409514223 /nfs/dbraw/zinc/51/42/23/409514223.db2.gz RHIGPKOUCVFCIV-IUCAKERBSA-N 2 1 174.288 0.282 10 70 ACIEMP CC(C)[C@@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 218274612 409514525 /nfs/dbraw/zinc/51/45/25/409514525.db2.gz RHIGPKOUCVFCIV-BDAKNGLRSA-N 2 1 174.288 0.282 10 70 ACIEMP