smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@H](NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000033996176 372892598 /nfs/dbraw/zinc/89/25/98/372892598.db2.gz ICNTUBOOGSXYQO-WHFBIAKZSA-N -4 1 306.227 -2.452 10 0 DAAEML O=P([O-])([O-])OC[C@H]1O[C@]2(CO[P@](=O)([O-])O2)[C@@H](O)[C@@H]1O ZINC000238791249 373128919 /nfs/dbraw/zinc/12/89/19/373128919.db2.gz OYLOOUQOYVXAHA-ZXXMMSQZSA-N -3 1 322.099 -1.940 10 0 DAAEML Nc1ncnc2c1ncn2C[C@H](CO)OCP(=O)([O-])[O-] ZINC000002572659 373326257 /nfs/dbraw/zinc/32/62/57/373326257.db2.gz FRPXSOOHWNMLPH-ZCFIWIBFSA-N -2 1 303.215 -1.079 10 0 DAAEML CS(=O)(=O)CCS(=O)(=O)[N-]c1cnn(CC(=O)[O-])c1 ZINC000063142592 184273809 /nfs/dbraw/zinc/27/38/09/184273809.db2.gz OZQPSDLMNMEKAL-UHFFFAOYSA-N -2 1 311.341 -1.246 10 0 DAAEML O=C([O-])C[C@@H](NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000090693916 185309726 /nfs/dbraw/zinc/30/97/26/185309726.db2.gz ICNTUBOOGSXYQO-UHNVWZDZSA-N -4 1 306.227 -2.452 10 0 DAAEML [NH3+][C@H](CCN[C@@H](CC[N@@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014613556 372865334 /nfs/dbraw/zinc/86/53/34/372865334.db2.gz KRGPXXHMOXVMMM-HRDYMLBCSA-N -2 1 303.315 -1.620 10 0 in-vitro DAAEML O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O ZINC000008216752 560207107 /nfs/dbraw/zinc/20/71/07/560207107.db2.gz NSCLVINFVJKEKF-TXICZTDVSA-N -3 1 310.088 -2.348 10 0 in-vitro DAAEML O=P([O-])(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O ZINC000008216752 560207108 /nfs/dbraw/zinc/20/71/08/560207108.db2.gz NSCLVINFVJKEKF-TXICZTDVSA-N -2 1 310.088 -2.348 10 0 in-vitro DAAEML O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O ZINC000008216752 560207110 /nfs/dbraw/zinc/20/71/10/560207110.db2.gz NSCLVINFVJKEKF-TXICZTDVSA-N -2 1 310.088 -2.348 10 0 in-vitro DAAEML O=P([O-])(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])O ZINC000008216752 560207112 /nfs/dbraw/zinc/20/71/12/560207112.db2.gz NSCLVINFVJKEKF-TXICZTDVSA-N -2 1 310.088 -2.348 10 0 in-vitro DAAEML O=P([O-])(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)O[P@](=O)([O-])O ZINC000008216752 560207113 /nfs/dbraw/zinc/20/71/13/560207113.db2.gz NSCLVINFVJKEKF-TXICZTDVSA-N -2 1 310.088 -2.348 10 0 in-vitro DAAEML COc1nscc1S(=O)(=O)[N-]CC(=O)NCC(=O)[O-] ZINC000714381238 977669927 /nfs/dbraw/zinc/66/99/27/977669927.db2.gz WEXLFLJLHPRIAS-UHFFFAOYSA-N -2 1 309.325 -1.369 10 0 DAAEML C[C@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CC(=O)[O-] ZINC000147239446 372881479 /nfs/dbraw/zinc/88/14/79/372881479.db2.gz PEEWNWSGCPFOQE-ZETCQYMHSA-N -2 1 319.339 -1.527 10 0 DAAEML NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000001888738 303365766 /nfs/dbraw/zinc/36/57/66/303365766.db2.gz JJGBXTYGTKWGAT-JGVFFNPUSA-N -2 1 301.299 -1.630 10 0 DAAEML C[C@H](O)[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000020019588 182179051 /nfs/dbraw/zinc/17/90/51/182179051.db2.gz NOUKZMJGEFWMRP-CAHLUQPWSA-N -2 1 321.311 -2.804 10 0 DAAEML C[C@H](O)[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000020019593 182179065 /nfs/dbraw/zinc/17/90/65/182179065.db2.gz NOUKZMJGEFWMRP-FSPLSTOPSA-N -2 1 321.311 -2.804 10 0 DAAEML COc1cc(S(=O)(=O)[N-]CC(=O)NCC(=O)[O-])sn1 ZINC000717791002 977919743 /nfs/dbraw/zinc/91/97/43/977919743.db2.gz AILJBRDPTQIIQJ-UHFFFAOYSA-N -2 1 309.325 -1.369 10 0 DAAEML Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-] ZINC000001842571 372761200 /nfs/dbraw/zinc/76/12/00/372761200.db2.gz FRPXSOOHWNMLPH-LURJTMIESA-N -2 1 303.215 -1.079 10 0 DAAEML C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000020019586 182179060 /nfs/dbraw/zinc/17/90/60/182179060.db2.gz NOUKZMJGEFWMRP-IYSWYEEDSA-N -2 1 321.311 -2.804 10 0 DAAEML C[C@@H](O)[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000020019590 182179098 /nfs/dbraw/zinc/17/90/98/182179098.db2.gz NOUKZMJGEFWMRP-VDTYLAMSSA-N -2 1 321.311 -2.804 10 0 DAAEML CC(=O)OCC[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] ZINC000090694910 185310007 /nfs/dbraw/zinc/31/00/07/185310007.db2.gz JVPWAOZLRCAGRW-UHFFFAOYSA-N -2 1 320.298 -1.593 10 0 DAAEML O=c1[nH]cnc2c1ncn2C[C@@H](O)COCP(=O)([O-])[O-] ZINC000073219945 191294321 /nfs/dbraw/zinc/29/43/21/191294321.db2.gz NUPKGLREIXDUDS-ZCFIWIBFSA-N -2 1 304.199 -1.368 10 0 DAAEML O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(=O)[O-] ZINC000090694894 185309992 /nfs/dbraw/zinc/30/99/92/185309992.db2.gz PGXNTTHOZQHGHI-UHFFFAOYSA-N -3 1 306.227 -2.545 10 0 DAAEML C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)CN)C(=O)[O-] ZINC000002575115 299224564 /nfs/dbraw/zinc/22/45/64/299224564.db2.gz CHWINHPRRHRUPJ-WDSKDSINSA-N -2 1 318.286 -3.390 10 0 DAAEML C[C@@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CC(=O)[O-] ZINC000147239680 372882598 /nfs/dbraw/zinc/88/25/98/372882598.db2.gz PEEWNWSGCPFOQE-SSDOTTSWSA-N -2 1 319.339 -1.527 10 0 DAAEML O=C([O-])CC[C@@H](NCC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000034746553 373161464 /nfs/dbraw/zinc/16/14/64/373161464.db2.gz YALOGARCTWURTE-OCAPTIKFSA-N -3 1 320.298 -1.198 10 0 in-vitro DAAEML O=C([O-])CC[C@@H]([NH2+]CCN[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000034746553 373161475 /nfs/dbraw/zinc/16/14/75/373161475.db2.gz YALOGARCTWURTE-OCAPTIKFSA-N -3 1 320.298 -1.198 10 0 in-vitro DAAEML O=C([O-])CC[C@H](NCC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000034746551 373616898 /nfs/dbraw/zinc/61/68/98/373616898.db2.gz YALOGARCTWURTE-YUMQZZPRSA-N -3 1 320.298 -1.198 10 0 DAAEML NCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000028525293 303366289 /nfs/dbraw/zinc/36/62/89/303366289.db2.gz JJGBXTYGTKWGAT-SFYZADRCSA-N -2 1 301.299 -1.630 10 0 DAAEML O=c1[nH]cnc2c1ncn2C[C@H](O)COCP(=O)([O-])[O-] ZINC000073219943 191294231 /nfs/dbraw/zinc/29/42/31/191294231.db2.gz NUPKGLREIXDUDS-LURJTMIESA-N -2 1 304.199 -1.368 10 0 DAAEML O=C([O-])[C@@H](O)CC[NH2+][C@@H](CCN1CC[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000006760986 181384770 /nfs/dbraw/zinc/38/47/70/181384770.db2.gz CUZKLRTTYZOCSD-YIZRAAEISA-N -2 1 304.299 -1.586 10 0 endogenous,in-man DAAEML