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[N@@H+](C)CCCNCC[N+](=O)[O-] 905276613 582646816 /nfs/dbraw/zinc/64/68/16/582646816.db2.gz YXKRRMDBCRXNSG-UHFFFAOYSA-N 2 1 199.254 -0.192 20 30 ABEDMP C#CCN(C)CCC[NH2+]CC[N+](=O)[O-] 905276613 582646817 /nfs/dbraw/zinc/64/68/17/582646817.db2.gz YXKRRMDBCRXNSG-UHFFFAOYSA-N 2 1 199.254 -0.192 20 30 ABEDMP C=CCNC(=[NH2+])NCC[NH+]1CCC1 849014688 583175440 /nfs/dbraw/zinc/17/54/40/583175440.db2.gz RADRHZUNEZMPHI-UHFFFAOYSA-N 2 1 182.271 -0.008 20 30 ABEDMP C#CCOCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 851732056 583191615 /nfs/dbraw/zinc/19/16/15/583191615.db2.gz IHOCZYCEWVPURG-PHIMTYICSA-N 2 1 194.278 -0.213 20 30 ABEDMP NC(=[NH2+])NC[C@H]1C[N@H+]2CCC[C@@H]2CO1 211430191 583440832 /nfs/dbraw/zinc/44/08/32/583440832.db2.gz UDYIKFSNNSFXBN-SFYZADRCSA-N 2 1 198.270 -0.877 20 30 ABEDMP NC(=[NH2+])NC[C@H]1C[N@H+]2CCC[C@H]2CO1 211430264 583441152 /nfs/dbraw/zinc/44/11/52/583441152.db2.gz UDYIKFSNNSFXBN-YUMQZZPRSA-N 2 1 198.270 -0.877 20 30 ABEDMP NC(=[NH2+])NC[C@@H]1CC[N@H+](C2CC2)C1 203307519 1188785217 /nfs/dbraw/zinc/78/52/17/1188785217.db2.gz GPGAHVCKRVSQNJ-ZETCQYMHSA-N 2 1 182.271 -0.256 20 30 ABEDMP CC(C)[N@H+]1CC[C@@H](CNC(N)=[NH2+])C1 203308220 1188785046 /nfs/dbraw/zinc/78/50/46/1188785046.db2.gz PQLLZQRFBSHFDF-QMMMGPOBSA-N 2 1 184.287 -0.010 20 30 ABEDMP CC[N@H+]1CC[C@@H](CNC(=[NH2+])NC)C1 203306789 1188785302 /nfs/dbraw/zinc/78/53/02/1188785302.db2.gz OSCLTZODZHNOLB-QMMMGPOBSA-N 2 1 184.287 -0.138 20 30 ABEDMP CC1(C)CC[N@@H+](CCNC(N)=[NH2+])C1 223502946 1188787537 /nfs/dbraw/zinc/78/75/37/1188787537.db2.gz MSVUKJOODTYOBN-UHFFFAOYSA-N 2 1 184.287 -0.008 20 30 ABEDMP C[C@@H]1C[N@@H+](C[C@H](O)CC#N)C[C@H]1C[NH3+] 1579440540 1188846575 /nfs/dbraw/zinc/84/65/75/1188846575.db2.gz JQBFCSQSCASTAR-OPRDCNLKSA-N 2 1 197.282 -0.212 20 30 ABEDMP C#CC[N@H+](C)CCCNC(=[NH2+])NC 382031698 697917411 /nfs/dbraw/zinc/91/74/11/697917411.db2.gz ULPQRCYLIKKCGM-UHFFFAOYSA-N 2 1 182.271 -0.315 20 30 ABEDMP CNC(NCC[N@H+](C)C1CC1)=[NH+]C 386354700 697935646 /nfs/dbraw/zinc/93/56/46/697935646.db2.gz YORCUWQTMGOIHL-UHFFFAOYSA-N 2 1 184.287 -0.125 20 30 ABEDMP CNC(NCC[N@@H+](C)C1CC1)=[NH+]C 386354700 697935649 /nfs/dbraw/zinc/93/56/49/697935649.db2.gz YORCUWQTMGOIHL-UHFFFAOYSA-N 2 1 184.287 -0.125 20 30 ABEDMP C#CC[N@H+](C)CCCNC(NC)=[NH+]C 386569394 697936057 /nfs/dbraw/zinc/93/60/57/697936057.db2.gz LFRIDCGAXSJDIA-UHFFFAOYSA-N 2 1 196.298 -0.264 20 30 ABEDMP C[C@H]1C[N@H+](C2CC2)CC1N=NC(N)=[NH2+] 755873573 698086330 /nfs/dbraw/zinc/08/63/30/698086330.db2.gz IMKHQVZBNAUOIR-LURJTMIESA-N 2 1 195.270 -0.060 20 30 ABEDMP C[C@@H]1C[N@H+](C2CC2)CC1N=NC(N)=[NH2+] 755873575 698086423 /nfs/dbraw/zinc/08/64/23/698086423.db2.gz IMKHQVZBNAUOIR-ZCFIWIBFSA-N 2 1 195.270 -0.060 20 30 ABEDMP C=CC[N@@H+](C)CC(=O)N1CC[NH2+]CC1 38031403 166173502 /nfs/dbraw/zinc/17/35/02/166173502.db2.gz OZASTOYJHSUFQV-UHFFFAOYSA-N 2 1 197.282 -0.464 20 30 ABEDMP C=CC[N@H+](C)CC(=O)N1CC[NH2+]CC1 38031403 166173504 /nfs/dbraw/zinc/17/35/04/166173504.db2.gz OZASTOYJHSUFQV-UHFFFAOYSA-N 2 1 197.282 -0.464 20 30 ABEDMP C=CCNC(=O)C[N@H+]1CC[C@@H](C[NH3+])C1 50249005 166183609 /nfs/dbraw/zinc/18/36/09/166183609.db2.gz IHPXFANPUPIXSV-VIFPVBQESA-N 2 1 197.282 -0.431 20 30 ABEDMP C=CCNC(=O)C[N@@H+]1CC[C@@H](C[NH3+])C1 50249005 166183610 /nfs/dbraw/zinc/18/36/10/166183610.db2.gz IHPXFANPUPIXSV-VIFPVBQESA-N 2 1 197.282 -0.431 20 30 ABEDMP C=CCNC(=O)C[N@H+]1CC[C@H](C[NH3+])C1 50249004 166183616 /nfs/dbraw/zinc/18/36/16/166183616.db2.gz IHPXFANPUPIXSV-SECBINFHSA-N 2 1 197.282 -0.431 20 30 ABEDMP C=CCNC(=O)C[N@@H+]1CC[C@H](C[NH3+])C1 50249004 166183617 /nfs/dbraw/zinc/18/36/17/166183617.db2.gz IHPXFANPUPIXSV-SECBINFHSA-N 2 1 197.282 -0.431 20 30 ABEDMP NC(=[NH2+])N=NC1CC[N@H+]2CCC[C@H]12 251591933 344860156 /nfs/dbraw/zinc/86/01/56/344860156.db2.gz ZKLMGFMSBQFWIV-SSDOTTSWSA-N 2 1 181.243 -0.306 20 30 ABEDMP C[C@H]1CC[N@@H+](CCNC(N)=[NH2+])C1 231516881 344653994 /nfs/dbraw/zinc/65/39/94/344653994.db2.gz BTVACLDXBSLGLW-ZETCQYMHSA-N 2 1 170.260 -0.398 20 30 ABEDMP C[C@@H]1CC[N@@H+](CCNC(N)=[NH2+])C1 231516862 344654229 /nfs/dbraw/zinc/65/42/29/344654229.db2.gz BTVACLDXBSLGLW-SSDOTTSWSA-N 2 1 170.260 -0.398 20 30 ABEDMP NC(=[NH2+])N=NC1CC[N@H+]2CCC[C@@H]12 251591939 344860144 /nfs/dbraw/zinc/86/01/44/344860144.db2.gz ZKLMGFMSBQFWIV-ZETCQYMHSA-N 2 1 181.243 -0.306 20 30 ABEDMP C[C@H]1CC(N=NC(N)=[NH2+])C[N@H+]1C 252491020 344899725 /nfs/dbraw/zinc/89/97/25/344899725.db2.gz AENSKVQHZSOBDW-YFKPBYRVSA-N 2 1 169.232 -0.451 20 30 ABEDMP C[C@@H]1CC(N=NC(N)=[NH2+])C[N@H+]1C 252491014 344899822 /nfs/dbraw/zinc/89/98/22/344899822.db2.gz AENSKVQHZSOBDW-RXMQYKEDSA-N 2 1 169.232 -0.451 20 30 ABEDMP C[N@H+]1CCCC(N=NC(N)=[NH2+])CC1 252664738 344907382 /nfs/dbraw/zinc/90/73/82/344907382.db2.gz KVYRHCWNOXJMKP-UHFFFAOYSA-N 2 1 183.259 -0.059 20 30 ABEDMP C[C@@H]1CC(N=NC(N)=[NH2+])CC[N@H+]1C 252676787 344907648 /nfs/dbraw/zinc/90/76/48/344907648.db2.gz IXZKOPLRFBNHJK-ZCFIWIBFSA-N 2 1 183.259 -0.060 20 30 ABEDMP C[C@H]1CC(N=NC(N)=[NH2+])CC[N@H+]1C 252676786 344907745 /nfs/dbraw/zinc/90/77/45/344907745.db2.gz IXZKOPLRFBNHJK-LURJTMIESA-N 2 1 183.259 -0.060 20 30 ABEDMP CNC(NC[C@@H]1CC[N@@H+](C)C1)=[NH+]C 307178179 345868044 /nfs/dbraw/zinc/86/80/44/345868044.db2.gz YGQJHJZQAMKTBN-QMMMGPOBSA-N 2 1 184.287 -0.267 20 30 ABEDMP CNC(NC[C@H]1CC[N@@H+](C)C1)=[NH+]C 307178178 345868056 /nfs/dbraw/zinc/86/80/56/345868056.db2.gz YGQJHJZQAMKTBN-MRVPVSSYSA-N 2 1 184.287 -0.267 20 30 ABEDMP CNC(NC[C@H]1CCC[N@H+]1C)=[NH+]C 307471882 346060603 /nfs/dbraw/zinc/06/06/03/346060603.db2.gz PZLFLNXYXLZYCV-MRVPVSSYSA-N 2 1 184.287 -0.125 20 30 ABEDMP C[C@@H]1C[N@@H+](C)CC1N=NC(N)=[NH2+] 307954777 346240667 /nfs/dbraw/zinc/24/06/67/346240667.db2.gz QLTLOBSWRSYXPG-RXMQYKEDSA-N 2 1 169.232 -0.593 20 30 ABEDMP C[C@H]1C[N@@H+](C)CC1N=NC(N)=[NH2+] 307954778 346241024 /nfs/dbraw/zinc/24/10/24/346241024.db2.gz QLTLOBSWRSYXPG-YFKPBYRVSA-N 2 1 169.232 -0.593 20 30 ABEDMP C=CCNC(=O)[C@@H](C)[N@H+](C)CCC[NH3+] 133215824 409494994 /nfs/dbraw/zinc/49/49/94/409494994.db2.gz IDKUNIDCTMCEFG-SECBINFHSA-N 2 1 199.298 -0.042 20 30 ABEDMP C=CCNC(=O)[C@@H](C)[N@@H+](C)CCC[NH3+] 133215824 409494998 /nfs/dbraw/zinc/49/49/98/409494998.db2.gz IDKUNIDCTMCEFG-SECBINFHSA-N 2 1 199.298 -0.042 20 30 ABEDMP C=CCNC(=O)[C@H](C)[N@H+](C)CCC[NH3+] 133215635 409495656 /nfs/dbraw/zinc/49/56/56/409495656.db2.gz IDKUNIDCTMCEFG-VIFPVBQESA-N 2 1 199.298 -0.042 20 30 ABEDMP C=CCNC(=O)[C@H](C)[N@@H+](C)CCC[NH3+] 133215635 409495660 /nfs/dbraw/zinc/49/56/60/409495660.db2.gz IDKUNIDCTMCEFG-VIFPVBQESA-N 2 1 199.298 -0.042 20 30 ABEDMP C=CC[NH2+]C1(CO)CC[NH2+]CC1 662287250 409710834 /nfs/dbraw/zinc/71/08/34/409710834.db2.gz WRVXQQMQVSYMHK-UHFFFAOYSA-N 2 1 170.256 -0.124 20 30 ABEDMP CNC(NCCn1cc[nH+]c1C)=[NH+]C 307050999 629739019 /nfs/dbraw/zinc/73/90/19/629739019.db2.gz RWAFUSIOVXRSHW-UHFFFAOYSA-N 2 1 195.270 -0.014 20 30 ABEDMP CNC(NCC1([NH+](C)C)CC1)=[NH+]C 307617554 629796348 /nfs/dbraw/zinc/79/63/48/629796348.db2.gz WMLAKFDGIPMDHD-UHFFFAOYSA-N 2 1 184.287 -0.125 20 30 ABEDMP C=CCC[N@@H+](CCN)CCO 308152095 629840282 /nfs/dbraw/zinc/84/02/82/629840282.db2.gz NDDPNRFCDUFBEF-UHFFFAOYSA-N 2 1 158.245 -0.185 20 30 ABEDMP C[C@H](CNC(=[NH2+])N(C)C)[NH+](C)C 308191397 629842534 /nfs/dbraw/zinc/84/25/34/629842534.db2.gz OFJKQPXROYLWDS-SSDOTTSWSA-N 2 1 172.276 -0.187 20 30 ABEDMP C[C@@H](CNC(=[NH2+])N(C)C)[NH+](C)C 308191398 629844155 /nfs/dbraw/zinc/84/41/55/629844155.db2.gz OFJKQPXROYLWDS-ZETCQYMHSA-N 2 1 172.276 -0.187 20 30 ABEDMP CCNC(=[NH2+])NCC[NH+]1CCC1 308189723 629844204 /nfs/dbraw/zinc/84/42/04/629844204.db2.gz MUFGWLVTNRRTJJ-UHFFFAOYSA-N 2 1 170.260 -0.384 20 30 ABEDMP C#CC[N@@H+](C)CCC[NH2+]C[C@@H](C)O 328014398 629998024 /nfs/dbraw/zinc/99/80/24/629998024.db2.gz QUBLJDGRRBGZBA-SNVBAGLBSA-N 2 1 184.283 -0.088 20 30 ABEDMP C#CC[N@H+](C)CCC[NH2+]C[C@@H](C)O 328014398 629998068 /nfs/dbraw/zinc/99/80/68/629998068.db2.gz QUBLJDGRRBGZBA-SNVBAGLBSA-N 2 1 184.283 -0.088 20 30 ABEDMP C#CC[N@@H+](C)CCC[NH2+]C[C@H](C)O 328120503 630014045 /nfs/dbraw/zinc/01/40/45/630014045.db2.gz QUBLJDGRRBGZBA-JTQLQIEISA-N 2 1 184.283 -0.088 20 30 ABEDMP C#CC[N@H+](C)CCC[NH2+]C[C@H](C)O 328120503 630014049 /nfs/dbraw/zinc/01/40/49/630014049.db2.gz QUBLJDGRRBGZBA-JTQLQIEISA-N 2 1 184.283 -0.088 20 30 ABEDMP C#CC[N@H+](C)CCC[NH2+]CCC(N)=O 328195513 630015837 /nfs/dbraw/zinc/01/58/37/630015837.db2.gz RGDXNOBMZRPURJ-UHFFFAOYSA-N 2 1 197.282 -0.594 20 30 ABEDMP C#CC[N@@H+](C)CCC[NH2+]CCC(N)=O 328195513 630015844 /nfs/dbraw/zinc/01/58/44/630015844.db2.gz RGDXNOBMZRPURJ-UHFFFAOYSA-N 2 1 197.282 -0.594 20 30 ABEDMP C#CC[N@@H+](C)CCCNC(N)=[NH2+] 328314795 630016512 /nfs/dbraw/zinc/01/65/12/630016512.db2.gz XQBCEGPRXMWHLQ-UHFFFAOYSA-N 2 1 168.244 -0.575 20 30 ABEDMP CNC(NC[C@H](C)[NH+](C)C)=[NH+]C 307120962 630148269 /nfs/dbraw/zinc/14/82/69/630148269.db2.gz JUJZQQNFLAOEOG-ZETCQYMHSA-N 2 1 172.276 -0.269 20 30 ABEDMP C=CC[N@H+](C)[C@H]1C[C@H]([NH3+])C[C@@H]1O 923355336 630894741 /nfs/dbraw/zinc/89/47/41/630894741.db2.gz KBEGPLMAHPBPMY-CIUDSAMLSA-N 2 1 170.256 -0.045 20 30 ABEDMP C#CC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 88288141 756982830 /nfs/dbraw/zinc/98/28/30/756982830.db2.gz WLQOUHOJENVCCY-IUCAKERBSA-N 2 1 150.225 -0.229 20 30 ABEDMP C#CC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 88288139 756983943 /nfs/dbraw/zinc/98/39/43/756983943.db2.gz WLQOUHOJENVCCY-RKDXNWHRSA-N 2 1 150.225 -0.229 20 30 ABEDMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88288137 756985210 /nfs/dbraw/zinc/98/52/10/756985210.db2.gz WLQOUHOJENVCCY-DTORHVGOSA-N 2 1 150.225 -0.229 20 30 ABEDMP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88288137 756985219 /nfs/dbraw/zinc/98/52/19/756985219.db2.gz WLQOUHOJENVCCY-DTORHVGOSA-N 2 1 150.225 -0.229 20 30 ABEDMP C[N@H+]1CC[C@@H](CNC(N)=[NH2+])C1 198793595 757027378 /nfs/dbraw/zinc/02/73/78/757027378.db2.gz HCKYDZSMXXCBEM-LURJTMIESA-N 2 1 156.233 -0.789 20 30 ABEDMP 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