smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccccc1C[N@H+]1CC[C@H](F)C1 689849147 757352656 /nfs/dbraw/zinc/35/26/56/757352656.db2.gz NVYAIOHJQVAMTM-JTQLQIEISA-N 1 1 195.237 1.936 20 10 ADCDMO Oc1ccccc1C[N@H+]1CC[C@@H](F)C1 689849149 757352898 /nfs/dbraw/zinc/35/28/98/757352898.db2.gz NVYAIOHJQVAMTM-SNVBAGLBSA-N 1 1 195.237 1.936 20 10 ADCDMO COCC[N@@H+](C)Cc1ccc(N)cc1 32009007 1169065955 /nfs/dbraw/zinc/06/59/55/1169065955.db2.gz PGAQDRVMUWMODC-UHFFFAOYSA-N 1 1 194.278 1.347 20 10 ADCDMO CC[N@@H+](CCO)Cc1ccc(N)cc1 35361357 1169074679 /nfs/dbraw/zinc/07/46/79/1169074679.db2.gz NUZPYKZVSWIWJV-UHFFFAOYSA-N 1 1 194.278 1.083 20 10 ADCDMO CC[N@@H+](CCO)Cc1ccccc1O 84857705 571725005 /nfs/dbraw/zinc/72/50/05/571725005.db2.gz HSIYPHCNLRLFQP-UHFFFAOYSA-N 1 1 195.262 1.206 20 10 ADCDMO Cc1ccc(O)c([C@H](C)[NH2+]CC[NH3+])c1 37712790 572178863 /nfs/dbraw/zinc/17/88/63/572178863.db2.gz BORVKAZEPDBODR-VIFPVBQESA-N 1 1 194.278 1.310 20 10 ADCDMO Cc1ccc(O)c([C@H](C)NCC[NH3+])c1 37712790 572178865 /nfs/dbraw/zinc/17/88/65/572178865.db2.gz BORVKAZEPDBODR-VIFPVBQESA-N 1 1 194.278 1.310 20 10 ADCDMO Cc1ccc(O)c([C@@H](C)[NH2+]CC[NH3+])c1 37712789 572179990 /nfs/dbraw/zinc/17/99/90/572179990.db2.gz BORVKAZEPDBODR-SECBINFHSA-N 1 1 194.278 1.310 20 10 ADCDMO Cc1ccc(O)c([C@@H](C)NCC[NH3+])c1 37712789 572179996 /nfs/dbraw/zinc/17/99/96/572179996.db2.gz BORVKAZEPDBODR-SECBINFHSA-N 1 1 194.278 1.310 20 10 ADCDMO COCCC[N@H+](C)c1ccc(N)cc1 37753918 572185736 /nfs/dbraw/zinc/18/57/36/572185736.db2.gz AUBNOCPLCLWSPI-UHFFFAOYSA-N 1 1 194.278 1.742 20 10 ADCDMO COCCC[N@@H+](C)c1ccc(N)cc1 37753918 572185740 /nfs/dbraw/zinc/18/57/40/572185740.db2.gz AUBNOCPLCLWSPI-UHFFFAOYSA-N 1 1 194.278 1.742 20 10 ADCDMO CNCC[NH2+]Cc1cccc(C)c1O 841035004 582549030 /nfs/dbraw/zinc/54/90/30/582549030.db2.gz IDQWNBQOQQTXBE-UHFFFAOYSA-N 1 1 194.278 1.010 20 10 ADCDMO C[N@@H+](CCCO)Cc1ccccc1O 731843121 582674044 /nfs/dbraw/zinc/67/40/44/582674044.db2.gz XJYYMRRNPJARLW-UHFFFAOYSA-N 1 1 195.262 1.206 20 10 ADCDMO COC1C[NH+](Cc2ccccc2O)C1 839128680 582726651 /nfs/dbraw/zinc/72/66/51/582726651.db2.gz RXNBYOBSQYBQSG-UHFFFAOYSA-N 1 1 193.246 1.223 20 10 ADCDMO C[C@H](CO)[N@@H+](C)Cc1ccccc1O 809746505 582962082 /nfs/dbraw/zinc/96/20/82/582962082.db2.gz WJLZPISSSYBRDW-SECBINFHSA-N 1 1 195.262 1.205 20 10 ADCDMO CC(=O)C(=O)Cn1cc[nH+]c1C(C)C 808029869 582957260 /nfs/dbraw/zinc/95/72/60/582957260.db2.gz TWYQMRWMBORLLY-UHFFFAOYSA-N 1 1 194.234 1.165 20 10 ADCDMO CNCC[NH2+][C@H](C)c1ccccc1O 817953442 583000174 /nfs/dbraw/zinc/00/01/74/583000174.db2.gz ORGRAYOKFSSJST-SECBINFHSA-N 1 1 194.278 1.262 20 10 ADCDMO CNCC[NH2+][C@@H](C)c1ccccc1O 817953443 583000663 /nfs/dbraw/zinc/00/06/63/583000663.db2.gz ORGRAYOKFSSJST-VIFPVBQESA-N 1 1 194.278 1.262 20 10 ADCDMO C[C@H](N)C[NH2+][C@@H](C)c1ccccc1O 817972521 583001081 /nfs/dbraw/zinc/00/10/81/583001081.db2.gz MKBWHEAURLGGBD-IUCAKERBSA-N 1 1 194.278 1.390 20 10 ADCDMO C[C@@H](N)C[NH2+][C@H](C)c1ccccc1O 817972522 583001540 /nfs/dbraw/zinc/00/15/40/583001540.db2.gz MKBWHEAURLGGBD-RKDXNWHRSA-N 1 1 194.278 1.390 20 10 ADCDMO C[C@H](N)C[NH2+][C@H](C)c1ccccc1O 817972520 583001673 /nfs/dbraw/zinc/00/16/73/583001673.db2.gz MKBWHEAURLGGBD-DTWKUNHWSA-N 1 1 194.278 1.390 20 10 ADCDMO C[C@H]([NH2+]C[C@@H](C)N)c1ccccc1O 817972519 583001699 /nfs/dbraw/zinc/00/16/99/583001699.db2.gz MKBWHEAURLGGBD-BDAKNGLRSA-N 1 1 194.278 1.390 20 10 ADCDMO CC[C@@H]([NH3+])CNCc1ccccc1O 841071400 583111788 /nfs/dbraw/zinc/11/17/88/583111788.db2.gz FVZHKKNFLOAZAC-SNVBAGLBSA-N 1 1 194.278 1.219 20 10 ADCDMO CC[C@@H](N)C[NH2+]Cc1ccccc1O 841071400 583111791 /nfs/dbraw/zinc/11/17/91/583111791.db2.gz FVZHKKNFLOAZAC-SNVBAGLBSA-N 1 1 194.278 1.219 20 10 ADCDMO CC[C@H]([NH3+])CNCc1ccccc1O 841071399 583111875 /nfs/dbraw/zinc/11/18/75/583111875.db2.gz FVZHKKNFLOAZAC-JTQLQIEISA-N 1 1 194.278 1.219 20 10 ADCDMO CC[C@H](N)C[NH2+]Cc1ccccc1O 841071399 583111878 /nfs/dbraw/zinc/11/18/78/583111878.db2.gz FVZHKKNFLOAZAC-JTQLQIEISA-N 1 1 194.278 1.219 20 10 ADCDMO CNCC[NH2+]Cc1cc(C)ccc1O 841034796 583112144 /nfs/dbraw/zinc/11/21/44/583112144.db2.gz FKZXKDVBOPAFJD-UHFFFAOYSA-N 1 1 194.278 1.010 20 10 ADCDMO COCC[N@@H+](C)Cc1ccccc1O 113750551 583253073 /nfs/dbraw/zinc/25/30/73/583253073.db2.gz CPDCIEKNRRHYFH-UHFFFAOYSA-N 1 1 195.262 1.470 20 10 ADCDMO Cc1ccc(C[N@@H+](C)CCO)c(O)c1 876526196 583387384 /nfs/dbraw/zinc/38/73/84/583387384.db2.gz URTKXTLCWODQAG-UHFFFAOYSA-N 1 1 195.262 1.125 20 10 ADCDMO Cc1cccc(O)c1C[N@@H+](C)CCO 876526016 583387520 /nfs/dbraw/zinc/38/75/20/583387520.db2.gz QIPPCOPYWVYZCV-UHFFFAOYSA-N 1 1 195.262 1.125 20 10 ADCDMO CC(=O)C[N@@H+](C)Cc1ccccc1O 878242794 583407505 /nfs/dbraw/zinc/40/75/05/583407505.db2.gz VULONLPNQAPTPZ-UHFFFAOYSA-N 1 1 193.246 1.413 20 10 ADCDMO CC(=O)C[N@H+](C)Cc1ccccc1O 878242794 583407508 /nfs/dbraw/zinc/40/75/08/583407508.db2.gz VULONLPNQAPTPZ-UHFFFAOYSA-N 1 1 193.246 1.413 20 10 ADCDMO Oc1ccccc1C[N@@H+]1C[C@H]2C[C@H]2C1 213413084 583458032 /nfs/dbraw/zinc/45/80/32/583458032.db2.gz PQFYAMLIUWYBDG-PHIMTYICSA-N 1 1 189.258 1.844 20 10 ADCDMO C[C@@H]([NH2+]CCO)c1c(O)cccc1F 886491732 583499315 /nfs/dbraw/zinc/49/93/15/583499315.db2.gz OCYAIWZLYPFUGP-SSDOTTSWSA-N 1 1 199.225 1.174 20 10 ADCDMO C[C@H]([NH2+]CCO)c1c(O)cccc1F 886491733 583499008 /nfs/dbraw/zinc/49/90/08/583499008.db2.gz OCYAIWZLYPFUGP-ZETCQYMHSA-N 1 1 199.225 1.174 20 10 ADCDMO C[N@@H+](CCF)Cc1ccccc1O 379368990 697847731 /nfs/dbraw/zinc/84/77/31/697847731.db2.gz ZRAROZUDKNDFSM-UHFFFAOYSA-N 1 1 183.226 1.794 20 10 ADCDMO C[C@@H]([NH3+])c1ccc(F)cc1O 62744659 168370374 /nfs/dbraw/zinc/37/03/74/168370374.db2.gz UOYQFEYBPZGEAZ-RXMQYKEDSA-N 1 1 155.172 1.551 20 10 ADCDMO C[C@@H]([NH2+]CCO)c1ccc(F)cc1O 62745587 168381321 /nfs/dbraw/zinc/38/13/21/168381321.db2.gz LDLBXDBVXMYCGL-SSDOTTSWSA-N 1 1 199.225 1.174 20 10 ADCDMO C[C@@H](O)C[N@@H+](C)Cc1ccc(N)cc1 51816758 168392156 /nfs/dbraw/zinc/39/21/56/168392156.db2.gz ZSMKITHJOGQXFE-SECBINFHSA-N 1 1 194.278 1.081 20 10 ADCDMO C[N@H+]1CCc2cccc(O)c2C1 14724198 343040239 /nfs/dbraw/zinc/04/02/39/343040239.db2.gz SVLXGEARAXXBSX-UHFFFAOYSA-N 1 1 163.220 1.380 20 10 ADCDMO C[C@H]([NH2+]CCO)c1ccc(F)cc1O 62745586 343378968 /nfs/dbraw/zinc/37/89/68/343378968.db2.gz LDLBXDBVXMYCGL-ZETCQYMHSA-N 1 1 199.225 1.174 20 10 ADCDMO Cc1cccc(C[N@@H+](C)CCO)c1O 132473595 573298484 /nfs/dbraw/zinc/29/84/84/573298484.db2.gz PCGOWBPNKAPMIF-UHFFFAOYSA-N 1 1 195.262 1.125 20 10 ADCDMO C[C@@H](O)C[N@@H+](C)Cc1ccccc1O 328590468 630020472 /nfs/dbraw/zinc/02/04/72/630020472.db2.gz DMIUIVSQDDHVFZ-SECBINFHSA-N 1 1 195.262 1.205 20 10 ADCDMO C[C@H](O)C[N@@H+](C)Cc1ccccc1O 328590469 630021226 /nfs/dbraw/zinc/02/12/26/630021226.db2.gz DMIUIVSQDDHVFZ-VIFPVBQESA-N 1 1 195.262 1.205 20 10 ADCDMO C[N@@H+](Cc1ccccc1O)C1CC1 306695742 630129465 /nfs/dbraw/zinc/12/94/65/630129465.db2.gz VLZNIRRGSBCABB-UHFFFAOYSA-N 1 1 177.247 1.986 20 10 ADCDMO COc1ccc(C[NH2+]CCN)cc1C 37712990 1224166956 /nfs/dbraw/zinc/16/69/56/1224166956.db2.gz VEXNTBPPLRYDPX-UHFFFAOYSA-N 1 1 194.278 1.052 20 10 ADCDMO