smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c(C2(O)C(=O)NC(=O)NC2=O)c(=O)n1Cc1ccccc1 ZINC000009694461 207282208 /nfs/dbraw/zinc/28/22/08/207282208.db2.gz NPJRSNSVIUPZHQ-UHFFFAOYSA-N 0 2 357.322 -0.536 10 0 FBAELN O=C([O-])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)c1ccccc1 ZINC000013529832 220072064 /nfs/dbraw/zinc/07/20/64/220072064.db2.gz DSDFKIFTUAUOTB-ZDUSSCGKSA-N 0 2 373.369 -0.932 10 0 FBAELN O=C([O-])CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)c1ccccc1 ZINC000013529832 220072060 /nfs/dbraw/zinc/07/20/60/220072060.db2.gz DSDFKIFTUAUOTB-ZDUSSCGKSA-N 0 2 373.369 -0.932 10 0 FBAELN CC1(C)S[C@@H]([C@H]2NC(=O)[C@@H](c3ccc(O)cc3)NC2=O)[NH2+][C@H]1C(=O)[O-] ZINC000044136010 220953697 /nfs/dbraw/zinc/95/36/97/220953697.db2.gz IIZCCQJEPBWGJU-ZHPDPMBESA-N 0 2 365.411 -0.058 10 0 in-vitro FBAELN CC1(C)S[C@@H]([C@H]2NC(=O)[C@@H](c3ccc(O)cc3)NC2=O)[NH2+][C@@H]1C(=O)[O-] ZINC000044136013 205106495 /nfs/dbraw/zinc/10/64/95/205106495.db2.gz IIZCCQJEPBWGJU-DEKYYXRVSA-N 0 2 365.411 -0.058 10 0 in-vitro FBAELN CC1(C)S[C@H]([C@H]2NC(=O)[C@@H](c3ccc(O)cc3)NC2=O)[NH2+][C@@H]1C(=O)[O-] ZINC000044136019 208311236 /nfs/dbraw/zinc/31/12/36/208311236.db2.gz IIZCCQJEPBWGJU-FBKDDSFISA-N 0 2 365.411 -0.058 10 0 in-vitro FBAELN O=C(C[C@H]1C(=O)NCCN1Cc1cccs1)NCCc1n[nH]c(=O)[nH]1 ZINC000072161643 657392029 /nfs/dbraw/zinc/39/20/29/657392029.db2.gz ZYSDARGRLZKKIJ-NSHDSACASA-N 0 2 364.431 -0.791 10 0 FBAELN O=C(C[C@@H]1C(=O)NCCN1Cc1cccs1)NCCc1n[nH]c(=O)[nH]1 ZINC000072161644 660307302 /nfs/dbraw/zinc/30/73/02/660307302.db2.gz ZYSDARGRLZKKIJ-LLVKDONJSA-N 0 2 364.431 -0.791 10 0 FBAELN Cc1c2c(cc(=O)n1CC[NH+]1CCOCC1)[n-]n(-c1ncccn1)c2=O ZINC000072446245 221533556 /nfs/dbraw/zinc/53/35/56/221533556.db2.gz XUPOXSRMFIZPMB-UHFFFAOYSA-N 0 2 356.386 -0.089 10 0 FBAELN CCc1nc2n(n1)C[C@H](NC(=O)c1c[nH]c3nc(=O)[nH]c(=O)c-3c1)CC2 ZINC000114871263 243160355 /nfs/dbraw/zinc/16/03/55/243160355.db2.gz GTBAFTLWMNVCLI-SECBINFHSA-N 0 2 355.358 -0.490 10 0 FBAELN CCc1nc2n(n1)C[C@@H](NC(=O)c1c[nH]c3nc(=O)[nH]c(=O)c-3c1)CC2 ZINC000114871265 243161983 /nfs/dbraw/zinc/16/19/83/243161983.db2.gz GTBAFTLWMNVCLI-VIFPVBQESA-N 0 2 355.358 -0.490 10 0 FBAELN CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](C[C@H](O)Cn3cccn3)CC2)C1 ZINC000171638854 243209499 /nfs/dbraw/zinc/20/94/99/243209499.db2.gz IEQBODUDPGYHQI-ZWKOTPCHSA-N 0 2 351.495 -0.029 10 0 FBAELN Cn1c(N)c(C(=O)C[N@@H+]2CC[C@H](CNc3ccccn3)C2)c(=O)n(C)c1=O ZINC000171647488 243207561 /nfs/dbraw/zinc/20/75/61/243207561.db2.gz YYZZAHIWJDTOHF-GFCCVEGCSA-N 0 2 372.429 -0.322 10 0 FBAELN Cn1c(N)c(C(=O)C[N@@H+]2CC[C@@H](CNc3ccccn3)C2)c(=O)n(C)c1=O ZINC000171647494 243209371 /nfs/dbraw/zinc/20/93/71/243209371.db2.gz YYZZAHIWJDTOHF-LBPRGKRZSA-N 0 2 372.429 -0.322 10 0 FBAELN O=S(=O)(CCN1CC[N@H+]2CCC[C@@H]2C1)CCN1CC[NH+]2CCC[C@H]2C1 ZINC000178622196 243227993 /nfs/dbraw/zinc/22/79/93/243227993.db2.gz ZQVCPQOSOZDSPO-HDICACEKSA-N 0 2 370.563 -0.039 10 0 FBAELN COCC[NH+]1CCN(CC(O)CN2CC[N@H+](CCOC)[C@H](C)C2)C[C@H]1C ZINC000181800092 484456508 /nfs/dbraw/zinc/45/65/08/484456508.db2.gz FPAPVVRUIIWFOM-QZTJIDSGSA-N 0 2 372.554 -0.348 10 0 FBAELN CC1(C)S[C@H]([C@@H]2NC(=O)[C@H](c3ccc(O)cc3)NC2=O)[NH2+][C@@H]1C(=O)[O-] ZINC000247946434 483894095 /nfs/dbraw/zinc/89/40/95/483894095.db2.gz IIZCCQJEPBWGJU-ICUOPCATSA-N 0 2 365.411 -0.058 10 0 FBAELN CC1(C)S[C@H]([C@@H]2NC(=O)[C@@H](c3ccc(O)cc3)NC2=O)[NH2+][C@@H]1C(=O)[O-] ZINC000247946441 209369589 /nfs/dbraw/zinc/36/95/89/209369589.db2.gz IIZCCQJEPBWGJU-ZHSDAYTOSA-N 0 2 365.411 -0.058 10 0 FBAELN CCCC[C@@H](NC(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)C(=O)[O-] ZINC000262304120 534921256 /nfs/dbraw/zinc/92/12/56/534921256.db2.gz QYLNOUGKBVLOLE-UONOGXRCSA-N 0 2 355.435 -0.073 10 0 FBAELN CCCC[C@@H](NC(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)C(=O)[O-] ZINC000262304121 534917446 /nfs/dbraw/zinc/91/74/46/534917446.db2.gz QYLNOUGKBVLOLE-ZIAGYGMSSA-N 0 2 355.435 -0.073 10 0 FBAELN CC(C)OCCC[N@H+]1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000263015936 243343638 /nfs/dbraw/zinc/34/36/38/243343638.db2.gz ZKQDOTQPWBEFMD-CYBMUJFWSA-N 0 2 352.453 -0.152 10 0 FBAELN CC(C)OCCC[N@@H+]1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000263015936 243343635 /nfs/dbraw/zinc/34/36/35/243343635.db2.gz ZKQDOTQPWBEFMD-CYBMUJFWSA-N 0 2 352.453 -0.152 10 0 FBAELN CC(C)OCCC[N@H+]1CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000263015937 243342629 /nfs/dbraw/zinc/34/26/29/243342629.db2.gz ZKQDOTQPWBEFMD-ZDUSSCGKSA-N 0 2 352.453 -0.152 10 0 FBAELN CC(C)OCCC[N@@H+]1CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000263015937 243342625 /nfs/dbraw/zinc/34/26/25/243342625.db2.gz ZKQDOTQPWBEFMD-ZDUSSCGKSA-N 0 2 352.453 -0.152 10 0 FBAELN CC(C)Cn1c(N)c(C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C2CC2)c(=O)n(C)c1=O ZINC000263132749 535345068 /nfs/dbraw/zinc/34/50/68/535345068.db2.gz NGQCYLDFMVNRHG-JTQLQIEISA-N 0 2 366.418 -0.095 10 0 FBAELN CC(C)Cn1c(N)c(C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C2CC2)c(=O)n(C)c1=O ZINC000263132749 535345064 /nfs/dbraw/zinc/34/50/64/535345064.db2.gz NGQCYLDFMVNRHG-JTQLQIEISA-N 0 2 366.418 -0.095 10 0 FBAELN CC(C)Cn1c(N)c(C(=O)C[N@@H+]([C@H](C)C(=O)[O-])C2CC2)c(=O)n(C)c1=O ZINC000263132751 535345161 /nfs/dbraw/zinc/34/51/61/535345161.db2.gz NGQCYLDFMVNRHG-SNVBAGLBSA-N 0 2 366.418 -0.095 10 0 FBAELN CC(C)Cn1c(N)c(C(=O)C[N@H+]([C@H](C)C(=O)[O-])C2CC2)c(=O)n(C)c1=O ZINC000263132751 535345155 /nfs/dbraw/zinc/34/51/55/535345155.db2.gz NGQCYLDFMVNRHG-SNVBAGLBSA-N 0 2 366.418 -0.095 10 0 FBAELN CO[C@@H]1C[N@@H+](Cc2cnc(N3CC[NH+](C)CC3)nc2)C[C@H]1c1c[nH]nn1 ZINC000668577063 483835171 /nfs/dbraw/zinc/83/51/71/483835171.db2.gz QYKYGARVDIXQSU-GOEBONIOSA-N 0 2 358.450 -0.039 10 0 FBAELN