smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H](CS)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000027196794 372880892 /nfs/dbraw/zinc/88/08/92/372880892.db2.gz LVNMAAGSAUGNIC-BQBZGAKWSA-N 1 2 258.303 -1.221 10 30 endogenous,in-man CAEELO [NH3+][C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000027196794 372880900 /nfs/dbraw/zinc/88/09/00/372880900.db2.gz LVNMAAGSAUGNIC-BQBZGAKWSA-N 1 2 258.303 -1.221 10 30 endogenous,in-man CAEELO CN(C(=O)NC[C@H]1C[N@H+](C)CCO1)[C@@H]1COC[C@H]1O ZINC000329246818 227380118 /nfs/dbraw/zinc/38/01/18/227380118.db2.gz RJJMZZFGZHWENK-HBNTYKKESA-N 1 2 273.333 -1.078 10 30 CAEELO CN(C(=O)NC[C@H]1C[N@@H+](C)CCO1)[C@@H]1COC[C@H]1O ZINC000329246818 227380125 /nfs/dbraw/zinc/38/01/25/227380125.db2.gz RJJMZZFGZHWENK-HBNTYKKESA-N 1 2 273.333 -1.078 10 30 CAEELO CN(CCC#N)S(=O)(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000407970605 260132630 /nfs/dbraw/zinc/13/26/30/260132630.db2.gz CBJNFROOQLJVFF-JTQLQIEISA-N 1 2 276.362 -1.003 10 30 CAEELO CN(CCC#N)S(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000407970605 260132632 /nfs/dbraw/zinc/13/26/32/260132632.db2.gz CBJNFROOQLJVFF-JTQLQIEISA-N 1 2 276.362 -1.003 10 30 CAEELO CN(CCC#N)S(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000407970608 260132803 /nfs/dbraw/zinc/13/28/03/260132803.db2.gz CBJNFROOQLJVFF-SNVBAGLBSA-N 1 2 276.362 -1.003 10 30 CAEELO CN(CCC#N)S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000407970608 260132805 /nfs/dbraw/zinc/13/28/05/260132805.db2.gz CBJNFROOQLJVFF-SNVBAGLBSA-N 1 2 276.362 -1.003 10 30 CAEELO CN(CCC#N)C(=O)CC[NH+](CC(N)=O)CC(N)=O ZINC000061806940 522668230 /nfs/dbraw/zinc/66/82/30/522668230.db2.gz NWLZNCJUTLRHJU-UHFFFAOYSA-N 1 2 269.305 -1.979 10 30 CAEELO C[C@H](C[NH+]1CCOCC1)NC(=O)C(=O)NCC#N ZINC000049502447 524352955 /nfs/dbraw/zinc/35/29/55/524352955.db2.gz QMJXEDGHWDWOKA-SECBINFHSA-N 1 2 254.290 -1.537 10 30 CAEELO C[C@@H](C[NH+]1CCOCC1)NC(=O)C(=O)NCC#N ZINC000049502446 524623172 /nfs/dbraw/zinc/62/31/72/524623172.db2.gz QMJXEDGHWDWOKA-VIFPVBQESA-N 1 2 254.290 -1.537 10 30 CAEELO C[N@@H+]1CCO[C@H](CNC(=O)N2CCO[C@@H](CO)C2)C1 ZINC000330250893 529788199 /nfs/dbraw/zinc/78/81/99/529788199.db2.gz NDNJXOAEBPBVTD-GHMZBOCLSA-N 1 2 273.333 -1.076 10 30 CAEELO C[N@H+]1CCO[C@H](CNC(=O)N2CCO[C@@H](CO)C2)C1 ZINC000330250893 529788200 /nfs/dbraw/zinc/78/82/00/529788200.db2.gz NDNJXOAEBPBVTD-GHMZBOCLSA-N 1 2 273.333 -1.076 10 30 CAEELO N/C(=N/O)c1[nH+]cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N ZINC000138975741 372958680 /nfs/dbraw/zinc/95/86/80/372958680.db2.gz DWVZGPBTFUTAAC-UUOKFMHZSA-N 1 2 273.249 -2.829 10 30 CAEELO C=CCNC(=O)CNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000180611590 373498560 /nfs/dbraw/zinc/49/85/60/373498560.db2.gz YVALMDSUCXVECA-SNVBAGLBSA-N 1 2 270.333 -1.082 10 30 CAEELO C=CCNC(=O)CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000180611590 373498566 /nfs/dbraw/zinc/49/85/66/373498566.db2.gz YVALMDSUCXVECA-SNVBAGLBSA-N 1 2 270.333 -1.082 10 30 CAEELO C[N@@H+]1CCO[C@@H](CNC(=O)NCCN2C(=O)CCC2=O)C1 ZINC000329397303 373569092 /nfs/dbraw/zinc/56/90/92/373569092.db2.gz WLFWLVOLNAVKBN-JTQLQIEISA-N 1 2 298.343 -1.030 10 30 CAEELO C[N@H+]1CCO[C@@H](CNC(=O)NCCN2C(=O)CCC2=O)C1 ZINC000329397303 373569101 /nfs/dbraw/zinc/56/91/01/373569101.db2.gz WLFWLVOLNAVKBN-JTQLQIEISA-N 1 2 298.343 -1.030 10 30 CAEELO CN(C(=O)NC[C@@H]1C[N@H+](C)CCO1)[C@@H]1COC[C@H]1O ZINC000329246815 227381254 /nfs/dbraw/zinc/38/12/54/227381254.db2.gz RJJMZZFGZHWENK-GMTAPVOTSA-N 1 2 273.333 -1.078 10 30 CAEELO CN(C(=O)NC[C@@H]1C[N@@H+](C)CCO1)[C@@H]1COC[C@H]1O ZINC000329246815 227381260 /nfs/dbraw/zinc/38/12/60/227381260.db2.gz RJJMZZFGZHWENK-GMTAPVOTSA-N 1 2 273.333 -1.078 10 30 CAEELO N#CCCN(CCC#N)C(=O)C[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000236541144 333373705 /nfs/dbraw/zinc/37/37/05/333373705.db2.gz GDBIXRSQGIPUJK-GHMZBOCLSA-N 1 2 266.301 -1.320 10 30 CAEELO CN1CCOC[C@@H]1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000328942132 545500795 /nfs/dbraw/zinc/50/07/95/545500795.db2.gz ILAWYVKCEJFPPN-VXGBXAGGSA-N 1 2 287.360 -1.033 10 30 CAEELO C#CCOCCC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000133139303 582272602 /nfs/dbraw/zinc/27/26/02/582272602.db2.gz BYJNOCBJPJKAPF-GFCCVEGCSA-N 1 2 270.329 -1.164 10 30 CAEELO C[N@@H+]1CCO[C@H](CNC(=O)N2CCO[C@H](CO)C2)C1 ZINC000330250894 529788202 /nfs/dbraw/zinc/78/82/02/529788202.db2.gz NDNJXOAEBPBVTD-MNOVXSKESA-N 1 2 273.333 -1.076 10 30 CAEELO C[N@H+]1CCO[C@H](CNC(=O)N2CCO[C@H](CO)C2)C1 ZINC000330250894 529788204 /nfs/dbraw/zinc/78/82/04/529788204.db2.gz NDNJXOAEBPBVTD-MNOVXSKESA-N 1 2 273.333 -1.076 10 30 CAEELO C[C@](C#N)(NC(=O)C[NH+]1C[C@@H](O)[C@H](O)C1)C1CC1 ZINC000300125785 373004866 /nfs/dbraw/zinc/00/48/66/373004866.db2.gz VHEAOCMZKVWTBN-CKYFFXLPSA-N 1 2 253.302 -1.168 10 30 CAEELO C=CCNC(=O)CNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000180611606 373497360 /nfs/dbraw/zinc/49/73/60/373497360.db2.gz YVALMDSUCXVECA-JTQLQIEISA-N 1 2 270.333 -1.082 10 30 CAEELO C=CCNC(=O)CNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000180611606 373497368 /nfs/dbraw/zinc/49/73/68/373497368.db2.gz YVALMDSUCXVECA-JTQLQIEISA-N 1 2 270.333 -1.082 10 30 CAEELO C#CCOCCC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000133139107 582272600 /nfs/dbraw/zinc/27/26/00/582272600.db2.gz BYJNOCBJPJKAPF-LBPRGKRZSA-N 1 2 270.329 -1.164 10 30 CAEELO C[N@@H+]1CCO[C@H](CNC(=O)NCCN2C(=O)CCC2=O)C1 ZINC000329397305 373569525 /nfs/dbraw/zinc/56/95/25/373569525.db2.gz WLFWLVOLNAVKBN-SNVBAGLBSA-N 1 2 298.343 -1.030 10 30 CAEELO C[N@H+]1CCO[C@H](CNC(=O)NCCN2C(=O)CCC2=O)C1 ZINC000329397305 373569534 /nfs/dbraw/zinc/56/95/34/373569534.db2.gz WLFWLVOLNAVKBN-SNVBAGLBSA-N 1 2 298.343 -1.030 10 30 CAEELO CN1CCOC[C@@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000328942124 545501087 /nfs/dbraw/zinc/50/10/87/545501087.db2.gz ILAWYVKCEJFPPN-NWDGAFQWSA-N 1 2 287.360 -1.033 10 30 CAEELO