smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCC[C@@](C)(C[NH3+])[NH+]1CCCCCC1 ZINC000020362565 168677179 /nfs/dbraw/zinc/67/71/79/168677179.db2.gz ZBACTBHCSJUFNP-HNNXBMFYSA-N 2 2 240.435 3.550 10 0 BHAELP CC[C@H](C)C[C@@](CC)(C[NH3+])[N@@H+](C)[C@@H](C)C(C)C ZINC000036786994 171296258 /nfs/dbraw/zinc/29/62/58/171296258.db2.gz OJQZOOZIPCWESQ-KKUMJFAQSA-N 2 2 242.451 3.506 10 0 BHAELP CC[C@H](C)C[C@@](CC)(C[NH3+])[N@H+](C)[C@@H](C)C(C)C ZINC000036786994 171296255 /nfs/dbraw/zinc/29/62/55/171296255.db2.gz OJQZOOZIPCWESQ-KKUMJFAQSA-N 2 2 242.451 3.506 10 0 BHAELP CC[C@H](C)C[C@](CC)(C[NH3+])[N@@H+](C)[C@@H](C)C(C)C ZINC000036786996 171299002 /nfs/dbraw/zinc/29/90/02/171299002.db2.gz OJQZOOZIPCWESQ-SOUVJXGZSA-N 2 2 242.451 3.506 10 0 BHAELP CC[C@H](C)C[C@](CC)(C[NH3+])[N@H+](C)[C@@H](C)C(C)C ZINC000036786996 171298999 /nfs/dbraw/zinc/29/89/99/171298999.db2.gz OJQZOOZIPCWESQ-SOUVJXGZSA-N 2 2 242.451 3.506 10 0 BHAELP CCC(CC)[N@@H+](C)C1(C[NH3+])CCCCCCC1 ZINC000036788827 168368023 /nfs/dbraw/zinc/36/80/23/168368023.db2.gz YSKKFDHATAAEML-UHFFFAOYSA-N 2 2 240.435 3.549 10 0 BHAELP CCC(CC)[N@H+](C)C1(C[NH3+])CCCCCCC1 ZINC000036788827 168368020 /nfs/dbraw/zinc/36/80/20/168368020.db2.gz YSKKFDHATAAEML-UHFFFAOYSA-N 2 2 240.435 3.549 10 0 BHAELP CCC(CC)[N@H+](C)[C@](CC)(C[NH3+])C[C@H](C)CC ZINC000036788836 168369250 /nfs/dbraw/zinc/36/92/50/168369250.db2.gz NCDFOCFMSISDSC-HIFRSBDPSA-N 2 2 242.451 3.651 10 0 BHAELP CCC(CC)[N@@H+](C)[C@](CC)(C[NH3+])C[C@H](C)CC ZINC000036788836 168369249 /nfs/dbraw/zinc/36/92/49/168369249.db2.gz NCDFOCFMSISDSC-HIFRSBDPSA-N 2 2 242.451 3.651 10 0 BHAELP CCC(CC)[N@H+](C)[C@](CC)(C[NH3+])C[C@@H](C)CC ZINC000036788837 168369413 /nfs/dbraw/zinc/36/94/13/168369413.db2.gz NCDFOCFMSISDSC-ZFWWWQNUSA-N 2 2 242.451 3.651 10 0 BHAELP CCC(CC)[N@@H+](C)[C@](CC)(C[NH3+])C[C@@H](C)CC ZINC000036788837 168369412 /nfs/dbraw/zinc/36/94/12/168369412.db2.gz NCDFOCFMSISDSC-ZFWWWQNUSA-N 2 2 242.451 3.651 10 0 BHAELP CCC(CC)[N@H+](C)[C@@](CC)(C[NH3+])C[C@H](C)CC ZINC000036788838 168368783 /nfs/dbraw/zinc/36/87/83/168368783.db2.gz NCDFOCFMSISDSC-UKRRQHHQSA-N 2 2 242.451 3.651 10 0 BHAELP CCC(CC)[N@@H+](C)[C@@](CC)(C[NH3+])C[C@H](C)CC ZINC000036788838 168368780 /nfs/dbraw/zinc/36/87/80/168368780.db2.gz NCDFOCFMSISDSC-UKRRQHHQSA-N 2 2 242.451 3.651 10 0 BHAELP CCC(CC)[N@H+](C)[C@@](CC)(C[NH3+])C[C@@H](C)CC ZINC000036788839 168368655 /nfs/dbraw/zinc/36/86/55/168368655.db2.gz NCDFOCFMSISDSC-DZGCQCFKSA-N 2 2 242.451 3.651 10 0 BHAELP CCC(CC)[N@@H+](C)[C@@](CC)(C[NH3+])C[C@@H](C)CC ZINC000036788839 168368652 /nfs/dbraw/zinc/36/86/52/168368652.db2.gz NCDFOCFMSISDSC-DZGCQCFKSA-N 2 2 242.451 3.651 10 0 BHAELP CCC[C@@H](C)[N@@H+](C)C1(C[NH3+])CCCCCCC1 ZINC000036790346 169363881 /nfs/dbraw/zinc/36/38/81/169363881.db2.gz QESSWNGSGXIYMS-CQSZACIVSA-N 2 2 240.435 3.549 10 0 BHAELP CCC[C@@H](C)[N@H+](C)C1(C[NH3+])CCCCCCC1 ZINC000036790346 169363880 /nfs/dbraw/zinc/36/38/80/169363880.db2.gz QESSWNGSGXIYMS-CQSZACIVSA-N 2 2 240.435 3.549 10 0 BHAELP CCC[N@@H+](C(C)C)[C@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037095924 169049355 /nfs/dbraw/zinc/04/93/55/169049355.db2.gz RUVHJSVRANZXHH-GJZGRUSLSA-N 2 2 242.451 3.651 10 0 BHAELP CCC[N@H+](C(C)C)[C@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037095924 169049353 /nfs/dbraw/zinc/04/93/53/169049353.db2.gz RUVHJSVRANZXHH-GJZGRUSLSA-N 2 2 242.451 3.651 10 0 BHAELP CCC[N@@H+](C(C)C)[C@@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037095925 169049400 /nfs/dbraw/zinc/04/94/00/169049400.db2.gz RUVHJSVRANZXHH-LSDHHAIUSA-N 2 2 242.451 3.651 10 0 BHAELP CCC[N@H+](C(C)C)[C@@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037095925 169049397 /nfs/dbraw/zinc/04/93/97/169049397.db2.gz RUVHJSVRANZXHH-LSDHHAIUSA-N 2 2 242.451 3.651 10 0 BHAELP CC[C@@H](C)C[C@@](CC)(C[NH3+])[N@H+](C)C[C@@H](C)CC ZINC000037172750 171274909 /nfs/dbraw/zinc/27/49/09/171274909.db2.gz RVYGLUJHACLOIK-ILXRZTDVSA-N 2 2 242.451 3.508 10 0 BHAELP CC[C@@H](C)C[C@@](CC)(C[NH3+])[N@@H+](C)C[C@@H](C)CC ZINC000037172750 171274908 /nfs/dbraw/zinc/27/49/08/171274908.db2.gz RVYGLUJHACLOIK-ILXRZTDVSA-N 2 2 242.451 3.508 10 0 BHAELP CC[C@H](C)C[N@@H+](C)[C@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037172751 171274476 /nfs/dbraw/zinc/27/44/76/171274476.db2.gz RVYGLUJHACLOIK-KKUMJFAQSA-N 2 2 242.451 3.508 10 0 BHAELP CC[C@H](C)C[N@H+](C)[C@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037172751 171274474 /nfs/dbraw/zinc/27/44/74/171274474.db2.gz RVYGLUJHACLOIK-KKUMJFAQSA-N 2 2 242.451 3.508 10 0 BHAELP CC[C@@H](C)C[C@](CC)(C[NH3+])[N@H+](C)C[C@@H](C)CC ZINC000037172752 171275065 /nfs/dbraw/zinc/27/50/65/171275065.db2.gz RVYGLUJHACLOIK-QLFBSQMISA-N 2 2 242.451 3.508 10 0 BHAELP CC[C@@H](C)C[C@](CC)(C[NH3+])[N@@H+](C)C[C@@H](C)CC ZINC000037172752 171275063 /nfs/dbraw/zinc/27/50/63/171275063.db2.gz RVYGLUJHACLOIK-QLFBSQMISA-N 2 2 242.451 3.508 10 0 BHAELP CC[C@H](C)C[N@@H+](C)[C@@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037172753 171273793 /nfs/dbraw/zinc/27/37/93/171273793.db2.gz RVYGLUJHACLOIK-SOUVJXGZSA-N 2 2 242.451 3.508 10 0 BHAELP CC[C@H](C)C[N@H+](C)[C@@](CC)(C[NH3+])C[C@@H](C)CC ZINC000037172753 171273791 /nfs/dbraw/zinc/27/37/91/171273791.db2.gz RVYGLUJHACLOIK-SOUVJXGZSA-N 2 2 242.451 3.508 10 0 BHAELP CCC[NH2+]CCCC[N@@H+](CC)c1ccccc1C ZINC000052417736 169257556 /nfs/dbraw/zinc/25/75/56/169257556.db2.gz FLOUXHOQWDZLEE-UHFFFAOYSA-N 2 2 248.414 3.601 10 0 BHAELP CCC[NH2+]CCCC[N@H+](CC)c1ccccc1C ZINC000052417736 169257554 /nfs/dbraw/zinc/25/75/54/169257554.db2.gz FLOUXHOQWDZLEE-UHFFFAOYSA-N 2 2 248.414 3.601 10 0 BHAELP CCC[NH2+]CCCCC[N@@H+](C)c1ccc(C)cc1 ZINC000052509589 169256622 /nfs/dbraw/zinc/25/66/22/169256622.db2.gz AYXOAZNFAPNIIB-UHFFFAOYSA-N 2 2 248.414 3.601 10 0 BHAELP CCC[NH2+]CCCCC[N@H+](C)c1ccc(C)cc1 ZINC000052509589 169256620 /nfs/dbraw/zinc/25/66/20/169256620.db2.gz AYXOAZNFAPNIIB-UHFFFAOYSA-N 2 2 248.414 3.601 10 0 BHAELP CCC(CC)C[N@@H+](CC)[C@@H](C)C[NH2+]C(C)(C)C ZINC000052540607 168351097 /nfs/dbraw/zinc/35/10/97/168351097.db2.gz XZHZELDPZZLXTL-ZDUSSCGKSA-N 2 2 242.451 3.521 10 0 BHAELP CCC(CC)C[N@H+](CC)[C@@H](C)C[NH2+]C(C)(C)C ZINC000052540607 168351096 /nfs/dbraw/zinc/35/10/96/168351096.db2.gz XZHZELDPZZLXTL-ZDUSSCGKSA-N 2 2 242.451 3.521 10 0 BHAELP CCC(CC)C[N@@H+](CC)[C@H](C)C[NH2+]C(C)(C)C ZINC000052540608 168350565 /nfs/dbraw/zinc/35/05/65/168350565.db2.gz XZHZELDPZZLXTL-CYBMUJFWSA-N 2 2 242.451 3.521 10 0 BHAELP CCC(CC)C[N@H+](CC)[C@H](C)C[NH2+]C(C)(C)C ZINC000052540608 168350563 /nfs/dbraw/zinc/35/05/63/168350563.db2.gz XZHZELDPZZLXTL-CYBMUJFWSA-N 2 2 242.451 3.521 10 0 BHAELP CCC[NH2+]CCCC[N@@H+](C)c1ccc(C)cc1C ZINC000052544316 169257337 /nfs/dbraw/zinc/25/73/37/169257337.db2.gz IBSSGHQRLVYUMX-UHFFFAOYSA-N 2 2 248.414 3.519 10 0 BHAELP CCC[NH2+]CCCC[N@H+](C)c1ccc(C)cc1C ZINC000052544316 169257335 /nfs/dbraw/zinc/25/73/35/169257335.db2.gz IBSSGHQRLVYUMX-UHFFFAOYSA-N 2 2 248.414 3.519 10 0 BHAELP CCC[C@@H](C)C[N@@H+](CCC)C(CC)(CC)C[NH3+] ZINC000103990331 169357366 /nfs/dbraw/zinc/35/73/66/169357366.db2.gz LWTBHIOFVIOSOX-CQSZACIVSA-N 2 2 242.451 3.652 10 0 BHAELP CCC[C@@H](C)C[N@H+](CCC)C(CC)(CC)C[NH3+] ZINC000103990331 169357364 /nfs/dbraw/zinc/35/73/64/169357364.db2.gz LWTBHIOFVIOSOX-CQSZACIVSA-N 2 2 242.451 3.652 10 0 BHAELP CCC[N@@H+](CC)c1ccc(C[C@H]([NH3+])CC)cc1C ZINC000104254341 169133082 /nfs/dbraw/zinc/13/30/82/169133082.db2.gz CPZMXHKPIAESAC-OAHLLOKOSA-N 2 2 248.414 3.511 10 0 BHAELP CCC[N@H+](CC)c1ccc(C[C@H]([NH3+])CC)cc1C ZINC000104254341 169133079 /nfs/dbraw/zinc/13/30/79/169133079.db2.gz CPZMXHKPIAESAC-OAHLLOKOSA-N 2 2 248.414 3.511 10 0 BHAELP CCC[N@@H+](CC)c1ccc(C[C@@H]([NH3+])CC)cc1C ZINC000104254345 169133788 /nfs/dbraw/zinc/13/37/88/169133788.db2.gz CPZMXHKPIAESAC-HNNXBMFYSA-N 2 2 248.414 3.511 10 0 BHAELP CCC[N@H+](CC)c1ccc(C[C@@H]([NH3+])CC)cc1C ZINC000104254345 169133786 /nfs/dbraw/zinc/13/37/86/169133786.db2.gz CPZMXHKPIAESAC-HNNXBMFYSA-N 2 2 248.414 3.511 10 0 BHAELP CC[C@H](C)[N@@H+](CC)c1ccc(C[C@@H](C)[NH3+])c(C)c1 ZINC000104274366 171312174 /nfs/dbraw/zinc/31/21/74/171312174.db2.gz AJLUFNPUDCTGJM-KGLIPLIRSA-N 2 2 248.414 3.510 10 0 BHAELP CC[C@H](C)[N@H+](CC)c1ccc(C[C@@H](C)[NH3+])c(C)c1 ZINC000104274366 171312173 /nfs/dbraw/zinc/31/21/73/171312173.db2.gz AJLUFNPUDCTGJM-KGLIPLIRSA-N 2 2 248.414 3.510 10 0 BHAELP CCC[N@H+](c1ccc(C[C@@H](C)[NH3+])c(C)c1)C(C)C ZINC000104276292 169182850 /nfs/dbraw/zinc/18/28/50/169182850.db2.gz WTTPQFNFJDTWRZ-CQSZACIVSA-N 2 2 248.414 3.510 10 0 BHAELP CCC[N@@H+](c1ccc(C[C@@H](C)[NH3+])c(C)c1)C(C)C ZINC000104276292 169182848 /nfs/dbraw/zinc/18/28/48/169182848.db2.gz WTTPQFNFJDTWRZ-CQSZACIVSA-N 2 2 248.414 3.510 10 0 BHAELP CCC[N@H+](c1ccc(C[C@H](C)[NH3+])c(C)c1)C(C)C ZINC000104276294 169182753 /nfs/dbraw/zinc/18/27/53/169182753.db2.gz WTTPQFNFJDTWRZ-AWEZNQCLSA-N 2 2 248.414 3.510 10 0 BHAELP CCC[N@@H+](c1ccc(C[C@H](C)[NH3+])c(C)c1)C(C)C ZINC000104276294 169182752 /nfs/dbraw/zinc/18/27/52/169182752.db2.gz WTTPQFNFJDTWRZ-AWEZNQCLSA-N 2 2 248.414 3.510 10 0 BHAELP CCC(CC)[N@H+](C)c1ccc(C[C@H]([NH3+])CC)cc1 ZINC000104280357 168369647 /nfs/dbraw/zinc/36/96/47/168369647.db2.gz SKQMJQMQHBBCKB-CQSZACIVSA-N 2 2 248.414 3.591 10 0 BHAELP CCC(CC)[N@@H+](C)c1ccc(C[C@H]([NH3+])CC)cc1 ZINC000104280357 168369646 /nfs/dbraw/zinc/36/96/46/168369646.db2.gz SKQMJQMQHBBCKB-CQSZACIVSA-N 2 2 248.414 3.591 10 0 BHAELP CCC(CC)[N@H+](C)c1ccc(C[C@@H]([NH3+])CC)cc1 ZINC000104280361 168369727 /nfs/dbraw/zinc/36/97/27/168369727.db2.gz SKQMJQMQHBBCKB-AWEZNQCLSA-N 2 2 248.414 3.591 10 0 BHAELP CCC(CC)[N@@H+](C)c1ccc(C[C@@H]([NH3+])CC)cc1 ZINC000104280361 168369725 /nfs/dbraw/zinc/36/97/25/168369725.db2.gz SKQMJQMQHBBCKB-AWEZNQCLSA-N 2 2 248.414 3.591 10 0 BHAELP