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)CC[N@@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 159506393 486972847 /nfs/dbraw/zinc/97/28/47/486972847.db2.gz WTAVMJUNXKIIGJ-GHMZBOCLSA-N 2 0 184.327 1.702 20 70 ADIDRP CC(C)CC[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 159506236 486973005 /nfs/dbraw/zinc/97/30/05/486973005.db2.gz WTAVMJUNXKIIGJ-MNOVXSKESA-N 2 0 184.327 1.702 20 70 ADIDRP CC[C@H](C)C[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 159508755 486973369 /nfs/dbraw/zinc/97/33/69/486973369.db2.gz XVSXDGYOQUOTRW-AXFHLTTASA-N 2 0 184.327 1.702 20 70 ADIDRP Cc1cccnc1CN(C)CCC[NH3+] 159874938 486975141 /nfs/dbraw/zinc/97/51/41/486975141.db2.gz JHHXYRHBUDRYFJ-UHFFFAOYSA-N 2 0 193.294 1.171 20 70 ADIDRP C[C@H](CC1CC1)[NH2+][C@H]1CCC[NH2+]CC1 160682590 486977149 /nfs/dbraw/zinc/97/71/49/486977149.db2.gz DTXMJZJYSBBVDM-PWSUYJOCSA-N 2 0 196.338 1.907 20 70 ADIDRP C[C@@H](CC1CC1)[NH2+][C@@H]1CCC[NH2+]CC1 160682229 486977313 /nfs/dbraw/zinc/97/73/13/486977313.db2.gz DTXMJZJYSBBVDM-CMPLNLGQSA-N 2 0 196.338 1.907 20 70 ADIDRP CC[C@@H](C)C[NH2+][C@H]1CCC[NH2+]CC1 160679022 486977337 /nfs/dbraw/zinc/97/73/37/486977337.db2.gz XLQZPCFZFSSONT-MNOVXSKESA-N 2 0 184.327 1.764 20 70 ADIDRP C1C[NH2+]CC[C@H]([NH2+]CCC2CC2)C1 160687572 486977473 /nfs/dbraw/zinc/97/74/73/486977473.db2.gz OXIOSBDSHGGCAS-LLVKDONJSA-N 2 0 182.311 1.518 20 70 ADIDRP CC[C@@H](C)C[NH2+][C@@H]1CCC[NH2+]CC1 160678753 486977734 /nfs/dbraw/zinc/97/77/34/486977734.db2.gz XLQZPCFZFSSONT-GHMZBOCLSA-N 2 0 184.327 1.764 20 70 ADIDRP CC[C@H](C)C[NH2+][C@H]1CCC[NH2+]CC1 160679131 486977770 /nfs/dbraw/zinc/97/77/70/486977770.db2.gz XLQZPCFZFSSONT-QWRGUYRKSA-N 2 0 184.327 1.764 20 70 ADIDRP C1C[NH2+]CC[C@@H]([NH2+]CCC2CC2)C1 160687431 486977779 /nfs/dbraw/zinc/97/77/79/486977779.db2.gz OXIOSBDSHGGCAS-NSHDSACASA-N 2 0 182.311 1.518 20 70 ADIDRP C[C@H](CC1CC1)[NH2+][C@@H]1CCC[NH2+]CC1 160682342 486977860 /nfs/dbraw/zinc/97/78/60/486977860.db2.gz DTXMJZJYSBBVDM-ZYHUDNBSSA-N 2 0 196.338 1.907 20 70 ADIDRP CC[C@H](C)C[NH2+][C@@H]1CCC[NH2+]CC1 160678879 486977871 /nfs/dbraw/zinc/97/78/71/486977871.db2.gz XLQZPCFZFSSONT-WDEREUQCSA-N 2 0 184.327 1.764 20 70 ADIDRP C[C@@H](CC1CC1)[NH2+][C@H]1CCC[NH2+]CC1 160682469 486977901 /nfs/dbraw/zinc/97/79/01/486977901.db2.gz DTXMJZJYSBBVDM-JQWIXIFHSA-N 2 0 196.338 1.907 20 70 ADIDRP CCC[NH2+]CC[NH2+]C[C@@H]1C[C@@H]1C 161354327 486979629 /nfs/dbraw/zinc/97/96/29/486979629.db2.gz VGJMNDJHTIIYNP-UWVGGRQHSA-N 2 0 170.300 1.232 20 70 ADIDRP CCC[NH2+]CC[NH2+]C[C@H]1C[C@H]1C 161354697 486979738 /nfs/dbraw/zinc/97/97/38/486979738.db2.gz VGJMNDJHTIIYNP-NXEZZACHSA-N 2 0 170.300 1.232 20 70 ADIDRP CCC[NH2+]CC[NH2+]C[C@@H]1C[C@H]1C 161354572 486979861 /nfs/dbraw/zinc/97/98/61/486979861.db2.gz VGJMNDJHTIIYNP-ZJUUUORDSA-N 2 0 170.300 1.232 20 70 ADIDRP CCC[NH2+]CC[NH2+]C[C@H]1C[C@@H]1C 161354447 486980025 /nfs/dbraw/zinc/98/00/25/486980025.db2.gz VGJMNDJHTIIYNP-VHSXEESVSA-N 2 0 170.300 1.232 20 70 ADIDRP CC[C@@H](C)C[N@@H+]1CCC[C@@H](C[NH2+]C)C1 218073608 487028775 /nfs/dbraw/zinc/02/87/75/487028775.db2.gz YQVFAWPOPSSMST-NEPJUHHUSA-N 2 0 198.354 1.964 20 70 ADIDRP CC[C@@H](C)[N@@H+]1CCC[C@@H](C[NH2+]C)C1 218066311 487028815 /nfs/dbraw/zinc/02/88/15/487028815.db2.gz UAWJBJOGZDHJMH-MNOVXSKESA-N 2 0 184.327 1.716 20 70 ADIDRP CC[C@H](C)[N@@H+]1CCC[C@@H](C[NH2+]C)C1 218066395 487028900 /nfs/dbraw/zinc/02/89/00/487028900.db2.gz UAWJBJOGZDHJMH-QWRGUYRKSA-N 2 0 184.327 1.716 20 70 ADIDRP CC[C@H](C)C[N@@H+]1CCC[C@@H](C[NH2+]C)C1 218073694 487028941 /nfs/dbraw/zinc/02/89/41/487028941.db2.gz YQVFAWPOPSSMST-RYUDHWBXSA-N 2 0 198.354 1.964 20 70 ADIDRP CCC[C@@H](C)[NH2+][C@H]1CCC[NH2+]CC1 160656943 582593897 /nfs/dbraw/zinc/59/38/97/582593897.db2.gz UPRHEMXKIZGRKX-MNOVXSKESA-N 2 0 184.327 1.907 20 70 ADIDRP CC[C@@H](C)C[N@@H+]1CCC[C@@H](C[NH3+])C1 217527374 583489344 /nfs/dbraw/zinc/48/93/44/583489344.db2.gz DCOXNOKFFRPUOR-MNOVXSKESA-N 2 0 184.327 1.703 20 70 ADIDRP CC[C@H](C)C[N@@H+]1CCC[C@@H](C[NH3+])C1 217527464 583489597 /nfs/dbraw/zinc/48/95/97/583489597.db2.gz DCOXNOKFFRPUOR-QWRGUYRKSA-N 2 0 184.327 1.703 20 70 ADIDRP Cc1ncn(CCn2ccnc2)c1C 160399983 344164379 /nfs/dbraw/zinc/16/43/79/344164379.db2.gz HWHBKCBYMZXBPO-UHFFFAOYSA-N 2 0 190.250 1.397 20 70 ADIDRP C[C@H]([NH3+])C[NH2+][C@H](C)Cc1ccsc1 218311114 409513709 /nfs/dbraw/zinc/51/37/09/409513709.db2.gz XEJDVMGYYPIEDE-DTWKUNHWSA-N 2 0 198.335 1.616 20 70 ADIDRP C[C@@H]([NH3+])C[NH2+][C@H](C)Cc1ccsc1 218311018 409514167 /nfs/dbraw/zinc/51/41/67/409514167.db2.gz XEJDVMGYYPIEDE-RKDXNWHRSA-N 2 0 198.335 1.616 20 70 ADIDRP C[C@H]([NH3+])C[NH2+][C@@H](C)Cc1ccsc1 218311062 409514842 /nfs/dbraw/zinc/51/48/42/409514842.db2.gz XEJDVMGYYPIEDE-IUCAKERBSA-N 2 0 198.335 1.616 20 70 ADIDRP C[C@@H](Cc1ccsc1)[NH2+]C[C@@H](C)[NH3+] 218310959 409515103 /nfs/dbraw/zinc/51/51/03/409515103.db2.gz XEJDVMGYYPIEDE-BDAKNGLRSA-N 2 0 198.335 1.616 20 70 ADIDRP