smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CCN(CC(N)=O)CC1 306318862 572601890 /nfs/dbraw/zinc/60/18/90/572601890.db2.gz UVENRAGQJGYKSH-UHFFFAOYSA-N 1 2 181.239 -1.278 20 30 AAEDLO CNC(=O)CO[NH+]=C(N)CCO 307941997 572806135 /nfs/dbraw/zinc/80/61/35/572806135.db2.gz ZCRJZMZAQJETFV-UHFFFAOYSA-N 1 2 175.188 -1.596 20 30 AAEDLO C[C@H](O[NH+]=C(N)CCO)C(N)=O 307949387 572822792 /nfs/dbraw/zinc/82/27/92/572822792.db2.gz MQOLQNVYLYNXMB-BYPYZUCNSA-N 1 2 175.188 -1.469 20 30 AAEDLO C[C@@H](O[NH+]=C(N)CCO)C(N)=O 307949388 572822982 /nfs/dbraw/zinc/82/29/82/572822982.db2.gz MQOLQNVYLYNXMB-SCSAIBSYSA-N 1 2 175.188 -1.469 20 30 AAEDLO CO[C@@H](C)C(N)=[NH+]OCC(N)=O 308173195 572900041 /nfs/dbraw/zinc/90/00/41/572900041.db2.gz XTMBZALGQPTEFJ-BYPYZUCNSA-N 1 2 175.188 -1.205 20 30 AAEDLO N#CCNC(=O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331756 573366984 /nfs/dbraw/zinc/36/69/84/573366984.db2.gz LUFTUJVGSXJNND-KNVOCYPGSA-N 1 2 199.210 -2.336 20 30 AAEDLO N#CCNC(=O)C[N@@H+]1C[C@H](O)[C@H](O)C1 86331756 573366989 /nfs/dbraw/zinc/36/69/89/573366989.db2.gz LUFTUJVGSXJNND-KNVOCYPGSA-N 1 2 199.210 -2.336 20 30 AAEDLO C=CCNC(=O)C[N@@H+](C)CC(=O)NC 684757049 487131070 /nfs/dbraw/zinc/13/10/70/487131070.db2.gz RPICHDSQYJSDTC-UHFFFAOYSA-N 1 2 199.254 -1.034 20 30 AAEDLO C=CCNC(=O)C[N@H+](C)CC(=O)NC 684757049 487131077 /nfs/dbraw/zinc/13/10/77/487131077.db2.gz RPICHDSQYJSDTC-UHFFFAOYSA-N 1 2 199.254 -1.034 20 30 AAEDLO CNC(NCC(=O)NOC)=[NH+]C 899262648 582559580 /nfs/dbraw/zinc/55/95/80/582559580.db2.gz PIQLHTMXPNIJOR-UHFFFAOYSA-N 1 2 174.204 -1.541 20 30 AAEDLO C#CC1(O)C[NH+](CCC(N)=O)C1 899913945 582566080 /nfs/dbraw/zinc/56/60/80/582566080.db2.gz HDKMBHHDRAFPQC-UHFFFAOYSA-N 1 2 168.196 -1.458 20 30 AAEDLO C#CC[N@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 762351109 582815250 /nfs/dbraw/zinc/81/52/50/582815250.db2.gz UBXIMIUPVRHLCG-ZETCQYMHSA-N 1 2 193.206 -1.144 20 30 AAEDLO C#CC[N@@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 762351109 582815252 /nfs/dbraw/zinc/81/52/52/582815252.db2.gz UBXIMIUPVRHLCG-ZETCQYMHSA-N 1 2 193.206 -1.144 20 30 AAEDLO C#CC[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 762351106 582815784 /nfs/dbraw/zinc/81/57/84/582815784.db2.gz UBXIMIUPVRHLCG-SSDOTTSWSA-N 1 2 193.206 -1.144 20 30 AAEDLO C#CC[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 762351106 582815785 /nfs/dbraw/zinc/81/57/85/582815785.db2.gz UBXIMIUPVRHLCG-SSDOTTSWSA-N 1 2 193.206 -1.144 20 30 AAEDLO C#CCNC(=O)CO[NH+]=C(N)CCO 780126095 582876934 /nfs/dbraw/zinc/87/69/34/582876934.db2.gz SVLFYPDXKJZSOP-UHFFFAOYSA-N 1 2 199.210 -1.383 20 30 AAEDLO C#CCNC(=O)C[N@@H+](C)CC(=O)NC 105973478 583151119 /nfs/dbraw/zinc/15/11/19/583151119.db2.gz RHOQIYBMCDAHFU-UHFFFAOYSA-N 1 2 197.238 -1.586 20 30 AAEDLO C#CCNC(=O)C[N@H+](C)CC(=O)NC 105973478 583151120 /nfs/dbraw/zinc/15/11/20/583151120.db2.gz RHOQIYBMCDAHFU-UHFFFAOYSA-N 1 2 197.238 -1.586 20 30 AAEDLO CCONC(=O)CNC(NC)=[NH+]C 849048279 583178906 /nfs/dbraw/zinc/17/89/06/583178906.db2.gz GFQRNUYDZWCRDJ-UHFFFAOYSA-N 1 2 188.231 -1.151 20 30 AAEDLO C#CC1(O)C[NH+](C[C@@H]2CNC(=O)C2)C1 934450859 698186379 /nfs/dbraw/zinc/18/63/79/698186379.db2.gz UWCGRWOQRQTZPJ-QMMMGPOBSA-N 1 2 194.234 -1.198 20 30 AAEDLO C#CC1(O)C[NH+](C[C@H]2CNC(=O)C2)C1 934450857 698186523 /nfs/dbraw/zinc/18/65/23/698186523.db2.gz UWCGRWOQRQTZPJ-MRVPVSSYSA-N 1 2 194.234 -1.198 20 30 AAEDLO C#CC(=O)N1CC[NH+](CCO)CC1 35609670 166012146 /nfs/dbraw/zinc/01/21/46/166012146.db2.gz LSKFTGJSBAFLLD-UHFFFAOYSA-N 1 2 182.223 -1.244 20 30 AAEDLO NC(=O)C=C1NC([NH3+])C(C(N)=O)C1=O 100642656 169153717 /nfs/dbraw/zinc/15/37/17/169153717.db2.gz AVJHYHWIRQEYNI-REOHCLBHSA-N 1 2 198.182 -2.942 20 30 AAEDLO NC(=O)C=C1NC([NH3+])C(C(N)=O)C1=O 100642654 169154892 /nfs/dbraw/zinc/15/48/92/169154892.db2.gz AVJHYHWIRQEYNI-UWTATZPHSA-N 1 2 198.182 -2.942 20 30 AAEDLO C=CCNC(=O)CN1CC[NH2+]CC1=O 380113321 409871551 /nfs/dbraw/zinc/87/15/51/409871551.db2.gz OVFRGRNZAJKTLR-UHFFFAOYSA-N 1 2 197.238 -1.280 20 30 AAEDLO C#CC[N@@H+]1CC[C@H](S(N)(=O)=O)C1 306203769 345092952 /nfs/dbraw/zinc/09/29/52/345092952.db2.gz SPEJUOMQBMSAPI-ZETCQYMHSA-N 1 2 188.252 -1.018 20 30 AAEDLO C#CC[N@H+]1CC[C@H](S(N)(=O)=O)C1 306203769 345092949 /nfs/dbraw/zinc/09/29/49/345092949.db2.gz SPEJUOMQBMSAPI-ZETCQYMHSA-N 1 2 188.252 -1.018 20 30 AAEDLO C#CC[N@H+]1CC[C@@H](S(N)(=O)=O)C1 306203766 345093397 /nfs/dbraw/zinc/09/33/97/345093397.db2.gz SPEJUOMQBMSAPI-SSDOTTSWSA-N 1 2 188.252 -1.018 20 30 AAEDLO C#CC[N@@H+]1CC[C@@H](S(N)(=O)=O)C1 306203766 345093398 /nfs/dbraw/zinc/09/33/98/345093398.db2.gz SPEJUOMQBMSAPI-SSDOTTSWSA-N 1 2 188.252 -1.018 20 30 AAEDLO C[N@@H+]1CCO[C@@H](C(=O)NCC#N)C1 306547181 345422113 /nfs/dbraw/zinc/42/21/13/345422113.db2.gz DYAVYLMGWFZGMP-SSDOTTSWSA-N 1 2 183.211 -1.043 20 30 AAEDLO C[N@H+]1CCO[C@@H](C(=O)NCC#N)C1 306547181 345422115 /nfs/dbraw/zinc/42/21/15/345422115.db2.gz DYAVYLMGWFZGMP-SSDOTTSWSA-N 1 2 183.211 -1.043 20 30 AAEDLO C[N@@H+]1CCO[C@H](C(=O)NCC#N)C1 306547183 345422269 /nfs/dbraw/zinc/42/22/69/345422269.db2.gz DYAVYLMGWFZGMP-ZETCQYMHSA-N 1 2 183.211 -1.043 20 30 AAEDLO C[N@H+]1CCO[C@H](C(=O)NCC#N)C1 306547183 345422271 /nfs/dbraw/zinc/42/22/71/345422271.db2.gz DYAVYLMGWFZGMP-ZETCQYMHSA-N 1 2 183.211 -1.043 20 30 AAEDLO C#CC[N@@H+]1CCO[C@@H](C(N)=O)C1 307416701 346030231 /nfs/dbraw/zinc/03/02/31/346030231.db2.gz VWXYJDBHRIAYTK-SSDOTTSWSA-N 1 2 168.196 -1.194 20 30 AAEDLO C#CC[N@H+]1CCO[C@@H](C(N)=O)C1 307416701 346030235 /nfs/dbraw/zinc/03/02/35/346030235.db2.gz VWXYJDBHRIAYTK-SSDOTTSWSA-N 1 2 168.196 -1.194 20 30 AAEDLO C#CC[N@@H+]1CCO[C@H](C(N)=O)C1 307416702 346030250 /nfs/dbraw/zinc/03/02/50/346030250.db2.gz VWXYJDBHRIAYTK-ZETCQYMHSA-N 1 2 168.196 -1.194 20 30 AAEDLO C#CC[N@H+]1CCO[C@H](C(N)=O)C1 307416702 346030252 /nfs/dbraw/zinc/03/02/52/346030252.db2.gz VWXYJDBHRIAYTK-ZETCQYMHSA-N 1 2 168.196 -1.194 20 30 AAEDLO C=CCNC(=O)C[N@H+](C)CC(N)=O 308325052 346289095 /nfs/dbraw/zinc/28/90/95/346289095.db2.gz 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