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@H](C)C[N@@H+]1CC[C@H]([C@@H](C)N)C1 159508755 486973379 /nfs/dbraw/zinc/97/33/79/486973379.db2.gz XVSXDGYOQUOTRW-AXFHLTTASA-N 1 3 184.327 1.702 20 70 ADIDHO CC[C@H](C)C[N@H+]1CC[C@H]([C@@H](C)N)C1 159508755 486973386 /nfs/dbraw/zinc/97/33/86/486973386.db2.gz XVSXDGYOQUOTRW-AXFHLTTASA-N 1 3 184.327 1.702 20 70 ADIDHO C[C@H](CC1CC1)[NH2+][C@H]1CCCNCC1 160682590 486977157 /nfs/dbraw/zinc/97/71/57/486977157.db2.gz DTXMJZJYSBBVDM-PWSUYJOCSA-N 1 3 196.338 1.907 20 70 ADIDHO C[C@@H](CC1CC1)[NH2+][C@@H]1CCCNCC1 160682229 486977320 /nfs/dbraw/zinc/97/73/20/486977320.db2.gz DTXMJZJYSBBVDM-CMPLNLGQSA-N 1 3 196.338 1.907 20 70 ADIDHO CC[C@@H](C)C[NH2+][C@H]1CCCNCC1 160679022 486977341 /nfs/dbraw/zinc/97/73/41/486977341.db2.gz XLQZPCFZFSSONT-MNOVXSKESA-N 1 3 184.327 1.764 20 70 ADIDHO C1CNCC[C@H]([NH2+]CCC2CC2)C1 160687572 486977479 /nfs/dbraw/zinc/97/74/79/486977479.db2.gz OXIOSBDSHGGCAS-LLVKDONJSA-N 1 3 182.311 1.518 20 70 ADIDHO CC[C@@H](C)C[NH2+][C@@H]1CCCNCC1 160678753 486977741 /nfs/dbraw/zinc/97/77/41/486977741.db2.gz XLQZPCFZFSSONT-GHMZBOCLSA-N 1 3 184.327 1.764 20 70 ADIDHO CC[C@H](C)C[NH2+][C@H]1CCCNCC1 160679131 486977773 /nfs/dbraw/zinc/97/77/73/486977773.db2.gz XLQZPCFZFSSONT-QWRGUYRKSA-N 1 3 184.327 1.764 20 70 ADIDHO C1CNCC[C@@H]([NH2+]CCC2CC2)C1 160687431 486977785 /nfs/dbraw/zinc/97/77/85/486977785.db2.gz OXIOSBDSHGGCAS-NSHDSACASA-N 1 3 182.311 1.518 20 70 ADIDHO C[C@H](CC1CC1)[NH2+][C@@H]1CCCNCC1 160682342 486977865 /nfs/dbraw/zinc/97/78/65/486977865.db2.gz DTXMJZJYSBBVDM-ZYHUDNBSSA-N 1 3 196.338 1.907 20 70 ADIDHO CC[C@H](C)C[NH2+][C@@H]1CCCNCC1 160678879 486977875 /nfs/dbraw/zinc/97/78/75/486977875.db2.gz XLQZPCFZFSSONT-WDEREUQCSA-N 1 3 184.327 1.764 20 70 ADIDHO C[C@@H](CC1CC1)[NH2+][C@H]1CCCNCC1 160682469 486977905 /nfs/dbraw/zinc/97/79/05/486977905.db2.gz DTXMJZJYSBBVDM-JQWIXIFHSA-N 1 3 196.338 1.907 20 70 ADIDHO CCC(CC)CNCC[NH2+]C 161242589 486980068 /nfs/dbraw/zinc/98/00/68/486980068.db2.gz PGSHHCUAZQOEAF-UHFFFAOYSA-N 1 3 158.289 1.232 20 70 ADIDHO C[NH2+]CCNCC1CCCCCC1 161245417 486980231 /nfs/dbraw/zinc/98/02/31/486980231.db2.gz VGCDIYJLUVTXLQ-UHFFFAOYSA-N 1 3 184.327 1.766 20 70 ADIDHO CC[C@@H](C)C[N@@H+]1CCC[C@@H](CNC)C1 218073608 487028791 /nfs/dbraw/zinc/02/87/91/487028791.db2.gz YQVFAWPOPSSMST-NEPJUHHUSA-N 1 3 198.354 1.964 20 70 ADIDHO CC[C@@H](C)C[N@H+]1CCC[C@@H](CNC)C1 218073608 487028796 /nfs/dbraw/zinc/02/87/96/487028796.db2.gz YQVFAWPOPSSMST-NEPJUHHUSA-N 1 3 198.354 1.964 20 70 ADIDHO CC[C@@H](C)CN1CCC[C@@H](C[NH2+]C)C1 218073608 487028798 /nfs/dbraw/zinc/02/87/98/487028798.db2.gz YQVFAWPOPSSMST-NEPJUHHUSA-N 1 3 198.354 1.964 20 70 ADIDHO CC[C@@H](C)[N@@H+]1CCC[C@@H](CNC)C1 218066311 487028825 /nfs/dbraw/zinc/02/88/25/487028825.db2.gz UAWJBJOGZDHJMH-MNOVXSKESA-N 1 3 184.327 1.716 20 70 ADIDHO CC[C@@H](C)[N@H+]1CCC[C@@H](CNC)C1 218066311 487028830 /nfs/dbraw/zinc/02/88/30/487028830.db2.gz UAWJBJOGZDHJMH-MNOVXSKESA-N 1 3 184.327 1.716 20 70 ADIDHO CC[C@@H](C)N1CCC[C@@H](C[NH2+]C)C1 218066311 487028835 /nfs/dbraw/zinc/02/88/35/487028835.db2.gz UAWJBJOGZDHJMH-MNOVXSKESA-N 1 3 184.327 1.716 20 70 ADIDHO Cc1ccccc1C[C@@H](C)NCC[NH3+] 218189470 487028864 /nfs/dbraw/zinc/02/88/64/487028864.db2.gz MQSRKIIWSRHGFT-LLVKDONJSA-N 1 3 192.306 1.474 20 70 ADIDHO CC[C@H](C)[N@@H+]1CCC[C@@H](CNC)C1 218066395 487028908 /nfs/dbraw/zinc/02/89/08/487028908.db2.gz UAWJBJOGZDHJMH-QWRGUYRKSA-N 1 3 184.327 1.716 20 70 ADIDHO CC[C@H](C)[N@H+]1CCC[C@@H](CNC)C1 218066395 487028912 /nfs/dbraw/zinc/02/89/12/487028912.db2.gz UAWJBJOGZDHJMH-QWRGUYRKSA-N 1 3 184.327 1.716 20 70 ADIDHO CC[C@H](C)N1CCC[C@@H](C[NH2+]C)C1 218066395 487028917 /nfs/dbraw/zinc/02/89/17/487028917.db2.gz UAWJBJOGZDHJMH-QWRGUYRKSA-N 1 3 184.327 1.716 20 70 ADIDHO CC[C@H](C)C[N@@H+]1CCC[C@@H](CNC)C1 218073694 487028950 /nfs/dbraw/zinc/02/89/50/487028950.db2.gz YQVFAWPOPSSMST-RYUDHWBXSA-N 1 3 198.354 1.964 20 70 ADIDHO CC[C@H](C)C[N@H+]1CCC[C@@H](CNC)C1 218073694 487028954 /nfs/dbraw/zinc/02/89/54/487028954.db2.gz YQVFAWPOPSSMST-RYUDHWBXSA-N 1 3 198.354 1.964 20 70 ADIDHO CC[C@H](C)CN1CCC[C@@H](C[NH2+]C)C1 218073694 487028956 /nfs/dbraw/zinc/02/89/56/487028956.db2.gz YQVFAWPOPSSMST-RYUDHWBXSA-N 1 3 198.354 1.964 20 70 ADIDHO Cc1ccccc1C[C@H](C)NCC[NH3+] 218189536 487029226 /nfs/dbraw/zinc/02/92/26/487029226.db2.gz MQSRKIIWSRHGFT-NSHDSACASA-N 1 3 192.306 1.474 20 70 ADIDHO CCC[C@@H](C)[NH2+][C@H]1CCCNCC1 160656943 582593907 /nfs/dbraw/zinc/59/39/07/582593907.db2.gz UPRHEMXKIZGRKX-MNOVXSKESA-N 1 3 184.327 1.907 20 70 ADIDHO CC[C@@H](C)C[N@@H+]1CCC[C@@H](CN)C1 217527374 583489350 /nfs/dbraw/zinc/48/93/50/583489350.db2.gz DCOXNOKFFRPUOR-MNOVXSKESA-N 1 3 184.327 1.703 20 70 ADIDHO CC[C@@H](C)C[N@H+]1CCC[C@@H](CN)C1 217527374 583489352 /nfs/dbraw/zinc/48/93/52/583489352.db2.gz DCOXNOKFFRPUOR-MNOVXSKESA-N 1 3 184.327 1.703 20 70 ADIDHO CC[C@H](C)C[N@@H+]1CCC[C@@H](CN)C1 217527464 583489603 /nfs/dbraw/zinc/48/96/03/583489603.db2.gz DCOXNOKFFRPUOR-QWRGUYRKSA-N 1 3 184.327 1.703 20 70 ADIDHO CC[C@H](C)C[N@H+]1CCC[C@@H](CN)C1 217527464 583489607 /nfs/dbraw/zinc/48/96/07/583489607.db2.gz DCOXNOKFFRPUOR-QWRGUYRKSA-N 1 3 184.327 1.703 20 70 ADIDHO CC(C)N(C)CCC[NH2+]CC1CC1 218091874 344409819 /nfs/dbraw/zinc/40/98/19/344409819.db2.gz PPYXBJLCVQBXHH-UHFFFAOYSA-N 1 3 184.327 1.716 20 70 ADIDHO