smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000002047016 342715371 /nfs/dbraw/zinc/71/53/71/342715371.db2.gz JKHXYJKMNSSFFL-IUCAKERBSA-N 0 3 245.323 -0.332 10 0 endogenous,in-man BBAEHN CCCC[C@H](NC(=O)CN)C(=O)OC ZINC000002556607 169010375 /nfs/dbraw/zinc/01/03/75/169010375.db2.gz AJJABVKOKDXPJN-ZETCQYMHSA-N 0 3 202.254 -0.207 10 0 BBAEHN OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccccc1 ZINC000003794119 183133040 /nfs/dbraw/zinc/13/30/40/183133040.db2.gz SBDAWMSBMQBJRA-GRYCIOLGSA-N 0 3 223.272 -0.415 10 0 BBAEHN CCCNCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000003866498 169255943 /nfs/dbraw/zinc/25/59/43/169255943.db2.gz ZUOBPMUPTHFWGY-MRVPVSSYSA-N 0 3 234.321 -0.711 10 0 BBAEHN CCCNCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000003866499 169255326 /nfs/dbraw/zinc/25/53/26/169255326.db2.gz ZUOBPMUPTHFWGY-QMMMGPOBSA-N 0 3 234.321 -0.711 10 0 BBAEHN 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CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(N)=O ZINC000013675944 187650492 /nfs/dbraw/zinc/65/04/92/187650492.db2.gz AGVCUVJROUBIKP-YUMQZZPRSA-N 0 3 213.281 -0.554 10 0 in-vivo BBAEHN CCC[C@H](N)C(=O)N1CCC[C@H]1C(N)=O ZINC000013675948 398174865 /nfs/dbraw/zinc/17/48/65/398174865.db2.gz NOBVHVGPMMOHAE-YUMQZZPRSA-N 0 3 213.281 -0.410 10 0 in-vivo BBAEHN CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(N)=O ZINC000013675952 171394213 /nfs/dbraw/zinc/39/42/13/171394213.db2.gz HCKIVERTZIJTOT-CIUDSAMLSA-N 0 3 227.308 -0.164 10 0 in-vivo BBAEHN CC[C@H](N)C(=O)N1CCCC[C@@H]1C(N)=O ZINC000013675973 398174486 /nfs/dbraw/zinc/17/44/86/398174486.db2.gz CRFULCBPWYMTAL-JGVFFNPUSA-N 0 3 213.281 -0.410 10 0 in-vivo BBAEHN CNCC(=O)Nc1ccccc1S(N)(=O)=O ZINC000013800484 173334636 /nfs/dbraw/zinc/33/46/36/173334636.db2.gz XQPKHJMNVKXCEW-UHFFFAOYSA-N 0 3 243.288 -0.508 10 0 BBAEHN CNC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C ZINC000013805253 173296859 /nfs/dbraw/zinc/29/68/59/173296859.db2.gz OVQUJWWMOARWNF-IUCAKERBSA-N 0 3 229.324 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246.332 -0.629 10 0 BBAEHN NC(=O)[C@H](C1CCCC1)N1CCNCC1 ZINC000050272564 181276673 /nfs/dbraw/zinc/27/66/73/181276673.db2.gz XXVWWMOCCAGOCW-JTQLQIEISA-N 0 3 211.309 -0.064 10 0 BBAEHN NC(=O)[C@@H](C1CCCC1)N1CCNCC1 ZINC000050272565 181263664 /nfs/dbraw/zinc/26/36/64/181263664.db2.gz XXVWWMOCCAGOCW-SNVBAGLBSA-N 0 3 211.309 -0.064 10 0 BBAEHN O=C1NCCC[C@H]1NC1CCS(=O)(=O)CC1 ZINC000050394933 182801831 /nfs/dbraw/zinc/80/18/31/182801831.db2.gz AFCQNXBIOOMQKB-SECBINFHSA-N 0 3 246.332 -0.568 10 0 BBAEHN CC(C)C[C@H](N)C(=O)N[C@@H]1CCCNC1=O ZINC000050397703 411258079 /nfs/dbraw/zinc/25/80/79/411258079.db2.gz NKARIEHVNWWGFK-DTWKUNHWSA-N 0 3 227.308 -0.245 10 0 BBAEHN CC(C)C[C@H](N)C(=O)N[C@H]1CCCNC1=O ZINC000050397704 411257384 /nfs/dbraw/zinc/25/73/84/411257384.db2.gz NKARIEHVNWWGFK-IUCAKERBSA-N 0 3 227.308 -0.245 10 0 BBAEHN CC(C)[C@H](N)C(=O)N[C@@H]1CCCNC1=O ZINC000050397705 187294505 /nfs/dbraw/zinc/29/45/05/187294505.db2.gz KATTUJYEPJXTHJ-SFYZADRCSA-N 0 3 213.281 -0.636 10 0 BBAEHN 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