smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NCC([NH3+])(CC)CC)CC1=O ZINC000160433215 436872963 /nfs/dbraw/zinc/87/29/63/436872963.db2.gz NUAIFALZEIPJJR-LSDHHAIUSA-N 2 0 338.496 0.953 20 70 ECIDRP C[C@H]([NH2+]Cc1ccc(C(=O)NCC(N)=O)cc1)C1CC[NH+](C)CC1 ZINC000161036633 545851026 /nfs/dbraw/zinc/85/10/26/545851026.db2.gz QIHZALSHPJIQNP-ZDUSSCGKSA-N 2 0 332.448 0.722 20 70 ECIDRP CNC(=O)CCC[N@H+](C)CC(=O)NC[C@H](c1ccccc1)[NH+](C)C ZINC000159490525 277224963 /nfs/dbraw/zinc/22/49/63/277224963.db2.gz VYEPVYBZPTVSBW-MRXNPFEDSA-N 2 0 334.464 0.864 20 70 ECIDRP CC[N@@H+]1CCC[C@H]1CN1C[C@@H](C(=O)NCC([NH3+])(CC)CC)CC1=O ZINC000160432991 529102391 /nfs/dbraw/zinc/10/23/91/529102391.db2.gz NUAIFALZEIPJJR-GJZGRUSLSA-N 2 0 338.496 0.953 20 70 ECIDRP C[C@@H]([NH2+]Cc1ccc(C(=O)NCC(N)=O)cc1)C1CC[NH+](C)CC1 ZINC000161036752 545851671 /nfs/dbraw/zinc/85/16/71/545851671.db2.gz QIHZALSHPJIQNP-CYBMUJFWSA-N 2 0 332.448 0.722 20 70 ECIDRP C[NH+]1CCN(c2cc(C(=O)N3C[C@H]4CCC[C@@H](C3)[NH2+]4)ccn2)CC1 ZINC000160593465 436874603 /nfs/dbraw/zinc/87/46/03/436874603.db2.gz JWMIFVPBFWWDNN-IYBDPMFKSA-N 2 0 329.448 0.800 20 70 ECIDRP [NH3+][C@H]1CCC[C@@H](NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000160782777 545850362 /nfs/dbraw/zinc/85/03/62/545850362.db2.gz HWGOJSBVKBKXIJ-JKSUJKDBSA-N 2 0 331.464 0.980 20 70 ECIDRP CC[NH+]1CCN([C@@H]2CCN(C(=O)N[C@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733625 436878320 /nfs/dbraw/zinc/87/83/20/436878320.db2.gz KYQWRXGLTHODFZ-ZWKOTPCHSA-N 2 0 349.523 0.892 20 70 ECIDRP CCN1CC[NH+](C[C@H](C)CNC(=O)N2CCC[N@H+](CC)CC2)CC1 ZINC000159910046 285320806 /nfs/dbraw/zinc/32/08/06/285320806.db2.gz WGIIFVMSNDEJFR-QGZVFWFLSA-N 2 0 339.528 0.997 20 70 ECIDRP CC[NH+]1CCC(NC(=O)CN2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000161370396 545852352 /nfs/dbraw/zinc/85/23/52/545852352.db2.gz XHLKDLJXHHZUEW-UHFFFAOYSA-N 2 0 331.464 0.804 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000159909735 279285483 /nfs/dbraw/zinc/28/54/83/279285483.db2.gz ROXWNBSMLHTFOL-MRXNPFEDSA-N 2 0 325.501 0.607 20 70 ECIDRP [NH3+][C@@H]1CCC[C@@H](NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000160783033 545849638 /nfs/dbraw/zinc/84/96/38/545849638.db2.gz HWGOJSBVKBKXIJ-HZPDHXFCSA-N 2 0 331.464 0.980 20 70 ECIDRP C[C@@H]([NH2+]CCO)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000159721186 533398352 /nfs/dbraw/zinc/39/83/52/533398352.db2.gz ZWYQUBVXJKNPBN-CYBMUJFWSA-N 2 0 329.466 0.560 20 70 ECIDRP CN(C)CC[NH+]1CCC(CNC(=O)C[N@H+](C)[C@@H]2CCSC2)CC1 ZINC000160426550 436871525 /nfs/dbraw/zinc/87/15/25/436871525.db2.gz UBKBWEGRUAYPBR-MRXNPFEDSA-N 2 0 342.553 0.814 20 70 ECIDRP Cc1conc1NC(=O)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C ZINC000160323468 296713043 /nfs/dbraw/zinc/71/30/43/296713043.db2.gz KVWZEWIJTTXUQV-UHFFFAOYSA-N 2 0 339.440 0.654 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NC[C@H](C(C)C)[NH+]2CCN(C)CC2)CC1 ZINC000159584978 436860513 /nfs/dbraw/zinc/86/05/13/436860513.db2.gz WMFOEVDXYVYSKO-QGZVFWFLSA-N 2 0 339.528 0.996 20 70 ECIDRP CN(C)CC[NH+]1CCC(CNC(=O)C[N@H+](C)[C@H]2CCSC2)CC1 ZINC000160426686 436873775 /nfs/dbraw/zinc/87/37/75/436873775.db2.gz UBKBWEGRUAYPBR-INIZCTEOSA-N 2 0 342.553 0.814 20 70 ECIDRP [NH3+][C@@H]1CCC[C@H](NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000160783168 545849235 /nfs/dbraw/zinc/84/92/35/545849235.db2.gz HWGOJSBVKBKXIJ-CVEARBPZSA-N 2 0 331.464 0.980 20 70 ECIDRP CC[NH+]1CCN([C@@H]2CCN(C(=O)N[C@@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733388 436876696 /nfs/dbraw/zinc/87/66/96/436876696.db2.gz KYQWRXGLTHODFZ-QZTJIDSGSA-N 2 0 349.523 0.892 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000159909896 279285358 /nfs/dbraw/zinc/28/53/58/279285358.db2.gz ROXWNBSMLHTFOL-INIZCTEOSA-N 2 0 325.501 0.607 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NC2CCN(CC[NH+](C)C)CC2)CC1 ZINC000159596950 279284683 /nfs/dbraw/zinc/28/46/83/279284683.db2.gz RHSVRBUKHJXYMB-UHFFFAOYSA-N 2 0 325.501 0.750 20 70 ECIDRP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH+](C)C[C@@H]2CCC[C@@H]2O)C1 ZINC000159725696 436864037 /nfs/dbraw/zinc/86/40/37/436864037.db2.gz ADHUEONIASSBRV-BBWFWOEESA-N 2 0 341.496 0.552 20 70 ECIDRP [NH3+][C@H]1CCC[C@H](NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000160782904 545849400 /nfs/dbraw/zinc/84/94/00/545849400.db2.gz HWGOJSBVKBKXIJ-HOTGVXAUSA-N 2 0 331.464 0.980 20 70 ECIDRP C[C@H]([NH2+]CCO)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000159721097 533859174 /nfs/dbraw/zinc/85/91/74/533859174.db2.gz ZWYQUBVXJKNPBN-ZDUSSCGKSA-N 2 0 329.466 0.560 20 70 ECIDRP CNC(=O)CCC[N@H+](C)CC(=O)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000159490374 277224954 /nfs/dbraw/zinc/22/49/54/277224954.db2.gz VYEPVYBZPTVSBW-INIZCTEOSA-N 2 0 334.464 0.864 20 70 ECIDRP CC[NH+]1CCN([C@H]2CCN(C(=O)N[C@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733750 436878452 /nfs/dbraw/zinc/87/84/52/436878452.db2.gz KYQWRXGLTHODFZ-ROUUACIJSA-N 2 0 349.523 0.892 20 70 ECIDRP CC[N@@H+]1CC[C@H](NCc2ccc(C(=O)NCC(N)=O)cc2)[C@H](C)C1 ZINC000160974939 436882249 /nfs/dbraw/zinc/88/22/49/436882249.db2.gz NJAXCSVTOCWUOY-CJNGLKHVSA-N 2 0 332.448 0.722 20 70 ECIDRP CC[N@@H+]1CC[C@@H](NCc2ccc(C(=O)NCC(N)=O)cc2)[C@H](C)C1 ZINC000160975077 436882301 /nfs/dbraw/zinc/88/23/01/436882301.db2.gz NJAXCSVTOCWUOY-CZUORRHYSA-N 2 0 332.448 0.722 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NCCC[NH+]2CCC[C@H](C(N)=O)C2)CC1 ZINC000159884563 436864715 /nfs/dbraw/zinc/86/47/15/436864715.db2.gz QBBGUBROXRAEKQ-HNNXBMFYSA-N 2 0 339.484 0.311 20 70 ECIDRP CC[NH+]1CCN([C@H]2CCN(C(=O)N[C@@H]3CC[N@H+](CC4CC4)C3)C2)CC1 ZINC000160733512 436878227 /nfs/dbraw/zinc/87/82/27/436878227.db2.gz KYQWRXGLTHODFZ-MSOLQXFVSA-N 2 0 349.523 0.892 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NCCCC[NH+]2CCN(C)CC2)CC1 ZINC000159884397 436866122 /nfs/dbraw/zinc/86/61/22/436866122.db2.gz HNXRUWDLWBFGQY-UHFFFAOYSA-N 2 0 325.501 0.751 20 70 ECIDRP CC[N@@H+]1CCC[C@H]1CN1C[C@H](C(=O)NCC([NH3+])(CC)CC)CC1=O ZINC000160432911 529102806 /nfs/dbraw/zinc/10/28/06/529102806.db2.gz NUAIFALZEIPJJR-CABCVRRESA-N 2 0 338.496 0.953 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NC2CCN(CC(=O)N(C)C)CC2)CC1 ZINC000159842431 436864133 /nfs/dbraw/zinc/86/41/33/436864133.db2.gz KHWJOYNGANUZPQ-UHFFFAOYSA-N 2 0 339.484 0.276 20 70 ECIDRP CCN1CC[NH+](C[C@@H](C)CNC(=O)N2CCC[N@H+](CC)CC2)CC1 ZINC000159910187 436864996 /nfs/dbraw/zinc/86/49/96/436864996.db2.gz WGIIFVMSNDEJFR-KRWDZBQOSA-N 2 0 339.528 0.997 20 70 ECIDRP CC[N@@H+]1CCCN(C(=O)NC[C@@H](C(C)C)[NH+]2CCN(C)CC2)CC1 ZINC000159584853 436860483 /nfs/dbraw/zinc/86/04/83/436860483.db2.gz WMFOEVDXYVYSKO-KRWDZBQOSA-N 2 0 339.528 0.996 20 70 ECIDRP CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NCC([NH3+])(CC)CC)CC1=O ZINC000160433109 436873558 /nfs/dbraw/zinc/87/35/58/436873558.db2.gz NUAIFALZEIPJJR-HUUCEWRRSA-N 2 0 338.496 0.953 20 70 ECIDRP