smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[NH2+]C[C@@H]1CCCC[N@@H+]1CCC 84583124 343637528 /nfs/dbraw/zinc/63/75/28/343637528.db2.gz UTCMMDRVXJOJHR-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCC[NH2+]C[C@@H]1CCCC[N@H+]1CCC 84583124 343637529 /nfs/dbraw/zinc/63/75/29/343637529.db2.gz UTCMMDRVXJOJHR-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCC[N@@H+](C)CC1CCC(C[NH3+])CC1 86478712 343652007 /nfs/dbraw/zinc/65/20/07/343652007.db2.gz CNHHNZCWAVGWQI-UHFFFAOYSA-N 2 1 198.354 2.093 40 0 AEABMP CCCC[N@@H+](C)CC[C@H]([NH3+])C(C)C 96523806 343698254 /nfs/dbraw/zinc/69/82/54/343698254.db2.gz OPSNCHQWKASKBJ-NSHDSACASA-N 2 1 186.343 2.092 40 0 AEABMP CCC[C@@H](C)C[NH2+]C1CC[NH+](C)CC1 37267039 167030487 /nfs/dbraw/zinc/03/04/87/167030487.db2.gz KSSGNUFDNXJFKB-LLVKDONJSA-N 2 1 198.354 2.106 40 0 AEABMP CCC[C@H](C)C[NH2+]C1CC[NH+](C)CC1 37267040 167063381 /nfs/dbraw/zinc/06/33/81/167063381.db2.gz KSSGNUFDNXJFKB-NSHDSACASA-N 2 1 198.354 2.106 40 0 AEABMP CC[N@H+]1CCC[C@@H]1CCC[NH2+]C1CC1 218326939 167205478 /nfs/dbraw/zinc/20/54/78/167205478.db2.gz CISLNNROVYXCGF-LBPRGKRZSA-N 2 1 196.338 2.003 40 0 AEABMP CC[N@H+]1CCC[C@@H]1CCC[NH2+]C(C)C 218326587 167207582 /nfs/dbraw/zinc/20/75/82/167207582.db2.gz ZQAVVEKDOZKOPT-LBPRGKRZSA-N 2 1 198.354 2.249 40 0 AEABMP CC[N@H+]1CCC[C@H]1CCC[NH2+]C1CC1 218327021 167207989 /nfs/dbraw/zinc/20/79/89/167207989.db2.gz CISLNNROVYXCGF-GFCCVEGCSA-N 2 1 196.338 2.003 40 0 AEABMP CC[N@H+]1CCC[C@H]1CCC[NH2+]C(C)C 218326643 167210586 /nfs/dbraw/zinc/21/05/86/167210586.db2.gz ZQAVVEKDOZKOPT-GFCCVEGCSA-N 2 1 198.354 2.249 40 0 AEABMP CC[NH2+][C@@H]1C[N@H+](C)C2(CCCCC2)C1 205706653 167291552 /nfs/dbraw/zinc/29/15/52/167291552.db2.gz JJJBBIYWZBIQFU-NSHDSACASA-N 2 1 196.338 2.003 40 0 AEABMP CC[NH2+][C@@H]1C[N@@H+](C)C2(CCCCC2)C1 205706653 167291555 /nfs/dbraw/zinc/29/15/55/167291555.db2.gz JJJBBIYWZBIQFU-NSHDSACASA-N 2 1 196.338 2.003 40 0 AEABMP CC[NH2+][C@H]1C[N@H+](C)C2(CCCCC2)C1 205706635 167304893 /nfs/dbraw/zinc/30/48/93/167304893.db2.gz JJJBBIYWZBIQFU-LLVKDONJSA-N 2 1 196.338 2.003 40 0 AEABMP CC[NH2+][C@H]1C[N@@H+](C)C2(CCCCC2)C1 205706635 167304896 /nfs/dbraw/zinc/30/48/96/167304896.db2.gz JJJBBIYWZBIQFU-LLVKDONJSA-N 2 1 196.338 2.003 40 0 AEABMP CC[C@@H](C)[C@@H](C)[NH2+]C1CC[NH+](C)CC1 37267016 167484567 /nfs/dbraw/zinc/48/45/67/167484567.db2.gz BSNNOZDHAUFZCB-GHMZBOCLSA-N 2 1 198.354 2.105 40 0 AEABMP [NH3+]CC[C@@H]1CCC[N@H+]1C1CCCCC1 72365934 169193240 /nfs/dbraw/zinc/19/32/40/169193240.db2.gz OQCSSDXPXGNXOT-LBPRGKRZSA-N 2 1 196.338 2.132 40 0 AEABMP [NH3+]CC[C@H]1CCC[N@H+]1C1CCCCC1 72365933 169195284 /nfs/dbraw/zinc/19/52/84/169195284.db2.gz OQCSSDXPXGNXOT-GFCCVEGCSA-N 2 1 196.338 2.132 40 0 AEABMP CCCC[N@@H+](C)CCCCCC[NH3+] 4226790 342988892 /nfs/dbraw/zinc/98/88/92/342988892.db2.gz ULVMKANGFQYTSP-UHFFFAOYSA-N 2 1 186.343 2.237 40 0 AEABMP CC(C)[NH2+]CCC[N@H+]1CCCC[C@@H]1C 19913107 343064456 /nfs/dbraw/zinc/06/44/56/343064456.db2.gz XSBMLCKETXPRNV-LBPRGKRZSA-N 2 1 198.354 2.249 40 0 AEABMP CC(C)[NH2+]CCC[N@H+]1CCCC[C@H]1C 19913109 343064702 /nfs/dbraw/zinc/06/47/02/343064702.db2.gz XSBMLCKETXPRNV-GFCCVEGCSA-N 2 1 198.354 2.249 40 0 AEABMP CCCC[N@@H+](C)CC1([NH3+])CCCCC1 20072738 343066769 /nfs/dbraw/zinc/06/67/69/343066769.db2.gz YXKIZTOGQDJPOD-UHFFFAOYSA-N 2 1 198.354 2.380 40 0 AEABMP CCCCCC[NH2+]C1CC[NH+](C)CC1 20143519 343068020 /nfs/dbraw/zinc/06/80/20/343068020.db2.gz MHQGZPUZPBYBBU-UHFFFAOYSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[NH2+]C[C@H]1CCC[N@@H+]1C(C)C 22073447 343077972 /nfs/dbraw/zinc/07/79/72/343077972.db2.gz VEWMNYXUKIDWSO-GFCCVEGCSA-N 2 1 198.354 2.249 40 0 AEABMP CCCC[NH2+]C[C@H]1CCC[N@H+]1C(C)C 22073447 343077974 /nfs/dbraw/zinc/07/79/74/343077974.db2.gz VEWMNYXUKIDWSO-GFCCVEGCSA-N 2 1 198.354 2.249 40 0 AEABMP CCCC[NH2+]C[C@H]1CCC[N@@H+]1CCC 22073438 343078012 /nfs/dbraw/zinc/07/80/12/343078012.db2.gz OJMXYHBJAVUENL-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[NH2+]C[C@H]1CCC[N@H+]1CCC 22073438 343078015 /nfs/dbraw/zinc/07/80/15/343078015.db2.gz OJMXYHBJAVUENL-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[NH2+]C[C@@H]1CCC[N@@H+]1CCC 22073435 343078079 /nfs/dbraw/zinc/07/80/79/343078079.db2.gz OJMXYHBJAVUENL-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[NH2+]C[C@@H]1CCC[N@H+]1CCC 22073435 343078082 /nfs/dbraw/zinc/07/80/82/343078082.db2.gz OJMXYHBJAVUENL-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[N@@H+]1CCC[C@H]1C[NH2+]CCC 22073425 343078216 /nfs/dbraw/zinc/07/82/16/343078216.db2.gz LEXHRVVPJVOMSZ-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[N@H+]1CCC[C@H]1C[NH2+]CCC 22073425 343078217 /nfs/dbraw/zinc/07/82/17/343078217.db2.gz LEXHRVVPJVOMSZ-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[NH2+]C[C@@H]1CCC[N@@H+]1C(C)C 22073444 343078297 /nfs/dbraw/zinc/07/82/97/343078297.db2.gz VEWMNYXUKIDWSO-LBPRGKRZSA-N 2 1 198.354 2.249 40 0 AEABMP CCCC[NH2+]C[C@@H]1CCC[N@H+]1C(C)C 22073444 343078300 /nfs/dbraw/zinc/07/83/00/343078300.db2.gz VEWMNYXUKIDWSO-LBPRGKRZSA-N 2 1 198.354 2.249 40 0 AEABMP CCCC[N@@H+]1CCC[C@@H]1C[NH2+]CCC 22073423 343078340 /nfs/dbraw/zinc/07/83/40/343078340.db2.gz LEXHRVVPJVOMSZ-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[N@H+]1CCC[C@@H]1C[NH2+]CCC 22073423 343078342 /nfs/dbraw/zinc/07/83/42/343078342.db2.gz LEXHRVVPJVOMSZ-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCC(CC)C[NH2+]C1CC[NH+](C)CC1 37248642 343164341 /nfs/dbraw/zinc/16/43/41/343164341.db2.gz CYCFRDMMLRBNDG-UHFFFAOYSA-N 2 1 198.354 2.106 40 0 AEABMP CC[C@H](C)[C@@H](C)[NH2+]C1CC[NH+](C)CC1 37267017 343164661 /nfs/dbraw/zinc/16/46/61/343164661.db2.gz BSNNOZDHAUFZCB-WDEREUQCSA-N 2 1 198.354 2.105 40 0 AEABMP CC[C@H](C)[C@H](C)[NH2+]C1CC[NH+](C)CC1 37267019 343164730 /nfs/dbraw/zinc/16/47/30/343164730.db2.gz BSNNOZDHAUFZCB-QWRGUYRKSA-N 2 1 198.354 2.105 40 0 AEABMP CC[C@@H]([NH2+]C1CC[NH+](C)CC1)C(C)C 37256110 343164870 /nfs/dbraw/zinc/16/48/70/343164870.db2.gz QYDJCJJUXZVZMH-GFCCVEGCSA-N 2 1 198.354 2.105 40 0 AEABMP CC[C@H]([NH2+]C1CC[NH+](C)CC1)C(C)C 37256108 343164918 /nfs/dbraw/zinc/16/49/18/343164918.db2.gz QYDJCJJUXZVZMH-LBPRGKRZSA-N 2 1 198.354 2.105 40 0 AEABMP CCC[NH2+]C[C@H]1CCCC[N@@H+]1C(C)C 84583127 343637377 /nfs/dbraw/zinc/63/73/77/343637377.db2.gz FFRJYGJRUCJCLY-GFCCVEGCSA-N 2 1 198.354 2.249 40 0 AEABMP CCC[NH2+]C[C@H]1CCCC[N@H+]1C(C)C 84583127 343637379 /nfs/dbraw/zinc/63/73/79/343637379.db2.gz FFRJYGJRUCJCLY-GFCCVEGCSA-N 2 1 198.354 2.249 40 0 AEABMP CCC[NH2+]C[C@H]1CCCC[N@@H+]1CCC 84583125 343637464 /nfs/dbraw/zinc/63/74/64/343637464.db2.gz UTCMMDRVXJOJHR-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCC[NH2+]C[C@H]1CCCC[N@H+]1CCC 84583125 343637466 /nfs/dbraw/zinc/63/74/66/343637466.db2.gz UTCMMDRVXJOJHR-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCC[NH2+]C[C@@H]1CCCC[N@@H+]1C(C)C 84583126 343637597 /nfs/dbraw/zinc/63/75/97/343637597.db2.gz FFRJYGJRUCJCLY-LBPRGKRZSA-N 2 1 198.354 2.249 40 0 AEABMP CCC[NH2+]C[C@@H]1CCCC[N@H+]1C(C)C 84583126 343637598 /nfs/dbraw/zinc/63/75/98/343637598.db2.gz FFRJYGJRUCJCLY-LBPRGKRZSA-N 2 1 198.354 2.249 40 0 AEABMP CCCC[N@@H+](C)CC[C@@H]([NH3+])C(C)C 96523807 343698490 /nfs/dbraw/zinc/69/84/90/343698490.db2.gz OPSNCHQWKASKBJ-LLVKDONJSA-N 2 1 186.343 2.092 40 0 AEABMP CCC[N@H+]1CCC[C@@H]1CCC[NH2+]CC 218327705 344411355 /nfs/dbraw/zinc/41/13/55/344411355.db2.gz YONSMELWDJRRDQ-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[NH2+]CCC[C@H]1CCC[N@H+]1C 218325807 344411371 /nfs/dbraw/zinc/41/13/71/344411371.db2.gz KZNCUVMPXHGHOW-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCC[NH2+]CCC[C@@H]1CCC[N@H+]1CC 218326740 344411383 /nfs/dbraw/zinc/41/13/83/344411383.db2.gz YTHMHBHHVIWIFN-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[N@H+]1CCC[C@H]1CCC[NH2+]C 218328897 344411409 /nfs/dbraw/zinc/41/14/09/344411409.db2.gz GLNNFNWFEMEDBH-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCC[NH2+]CCC[C@H]1CCC[N@H+]1CC 218326822 344411413 /nfs/dbraw/zinc/41/14/13/344411413.db2.gz YTHMHBHHVIWIFN-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[N@H+]1CCC[C@@H]1CCC[NH2+]C 218328801 344411445 /nfs/dbraw/zinc/41/14/45/344411445.db2.gz GLNNFNWFEMEDBH-LBPRGKRZSA-N 2 1 198.354 2.251 40 0 AEABMP CCCC[NH2+]CCC[C@@H]1CCC[N@H+]1C 218325742 344411467 /nfs/dbraw/zinc/41/14/67/344411467.db2.gz KZNCUVMPXHGHOW-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CCC[N@H+]1CCC[C@H]1CCC[NH2+]CC 218327778 344411609 /nfs/dbraw/zinc/41/16/09/344411609.db2.gz YONSMELWDJRRDQ-GFCCVEGCSA-N 2 1 198.354 2.251 40 0 AEABMP CC[C@@H](C)[C@H](C)[NH2+]C1CC[NH+](C)CC1 37267018 351465116 /nfs/dbraw/zinc/46/51/16/351465116.db2.gz BSNNOZDHAUFZCB-MNOVXSKESA-N 2 1 198.354 2.105 40 0 AEABMP CC(C)C[C@@H](C)[NH2+]C1CC[NH+](C)CC1 37264410 351465411 /nfs/dbraw/zinc/46/54/11/351465411.db2.gz YRADOXUTPGRSEU-LLVKDONJSA-N 2 1 198.354 2.105 40 0 AEABMP CC(C)C[C@H](C)[NH2+]C1CC[NH+](C)CC1 37264411 351465539 /nfs/dbraw/zinc/46/55/39/351465539.db2.gz YRADOXUTPGRSEU-NSHDSACASA-N 2 1 198.354 2.105 40 0 AEABMP