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[C@@](CC)(CN)[N@@H+](C)[C@@H](C)C(C)C ZINC000036786994 171296254 /nfs/dbraw/zinc/29/62/54/171296254.db2.gz OJQZOOZIPCWESQ-KKUMJFAQSA-N 2 1 242.451 3.506 10 0 BHAEMP CCCC[N@@H+](Cc1cccc(C[NH3+])c1)[C@@H](C)CC ZINC000042601849 168820034 /nfs/dbraw/zinc/82/00/34/168820034.db2.gz DWEHPWFQSWTWCK-AWEZNQCLSA-N 2 1 248.414 3.546 10 0 BHAEMP CCC[N@@H+](CC)[C@@H](c1ccc(C)cc1)[C@H]([NH3+])CC ZINC000042913690 169131110 /nfs/dbraw/zinc/13/11/10/169131110.db2.gz MQRPIXHXORFKDH-CVEARBPZSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC)[C@@H](c1ccc(C)cc1)[C@H]([NH3+])CC ZINC000042913690 169131109 /nfs/dbraw/zinc/13/11/09/169131109.db2.gz MQRPIXHXORFKDH-CVEARBPZSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CC)[C@H](c1ccc(C)cc1)[C@H]([NH3+])CC ZINC000042913692 169131980 /nfs/dbraw/zinc/13/19/80/169131980.db2.gz MQRPIXHXORFKDH-HZPDHXFCSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC)[C@H](c1ccc(C)cc1)[C@H]([NH3+])CC ZINC000042913692 169131979 /nfs/dbraw/zinc/13/19/79/169131979.db2.gz MQRPIXHXORFKDH-HZPDHXFCSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CC)[C@@H](c1cccc(C)c1)[C@H]([NH3+])CC ZINC000042965973 169131710 /nfs/dbraw/zinc/13/17/10/169131710.db2.gz MKFXDVZBUAQPJH-CVEARBPZSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC)[C@@H](c1cccc(C)c1)[C@H]([NH3+])CC ZINC000042965973 169131709 /nfs/dbraw/zinc/13/17/09/169131709.db2.gz MKFXDVZBUAQPJH-CVEARBPZSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CC)[C@H](c1cccc(C)c1)[C@H]([NH3+])CC ZINC000042965975 169132382 /nfs/dbraw/zinc/13/23/82/169132382.db2.gz MKFXDVZBUAQPJH-HZPDHXFCSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC)[C@H](c1cccc(C)c1)[C@H]([NH3+])CC ZINC000042965975 169132379 /nfs/dbraw/zinc/13/23/79/169132379.db2.gz MKFXDVZBUAQPJH-HZPDHXFCSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CC)[C@@H](c1ccccc1C)[C@H]([NH3+])CC ZINC000043034470 169131878 /nfs/dbraw/zinc/13/18/78/169131878.db2.gz NJFALAMPFXFEMD-CVEARBPZSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC)[C@@H](c1ccccc1C)[C@H]([NH3+])CC ZINC000043034470 169131877 /nfs/dbraw/zinc/13/18/77/169131877.db2.gz NJFALAMPFXFEMD-CVEARBPZSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CC)[C@H](c1ccccc1C)[C@H]([NH3+])CC ZINC000043034474 169132518 /nfs/dbraw/zinc/13/25/18/169132518.db2.gz NJFALAMPFXFEMD-HZPDHXFCSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC)[C@H](c1ccccc1C)[C@H]([NH3+])CC ZINC000043034474 169132515 /nfs/dbraw/zinc/13/25/15/169132515.db2.gz NJFALAMPFXFEMD-HZPDHXFCSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[NH2+]C[C@](C)(CCC)C[N@@H+](CC)CCC ZINC000051214770 169264457 /nfs/dbraw/zinc/26/44/57/169264457.db2.gz JDLDDIFLDLLCNW-HNNXBMFYSA-N 2 1 242.451 3.524 10 0 BHAEMP CCC[NH2+]C[C@@](C)(CCC)C[N@@H+](CC)CCC ZINC000051214771 169264054 /nfs/dbraw/zinc/26/40/54/169264054.db2.gz JDLDDIFLDLLCNW-OAHLLOKOSA-N 2 1 242.451 3.524 10 0 BHAEMP CCC[NH2+]C[C@](C)(CCC)C[N@@H+](CC)C(C)C ZINC000051215300 169264358 /nfs/dbraw/zinc/26/43/58/169264358.db2.gz UTBYNXPYBYLIPG-HNNXBMFYSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC[NH2+]C[C@@](C)(CCC)C[N@@H+](CC)C(C)C ZINC000051215301 169263419 /nfs/dbraw/zinc/26/34/19/169263419.db2.gz UTBYNXPYBYLIPG-OAHLLOKOSA-N 2 1 242.451 3.523 10 0 BHAEMP CC[C@H](C)[N@@H+](CC)CC(C)(C)C[NH2+]C(C)(C)C ZINC000051215713 171311909 /nfs/dbraw/zinc/31/19/09/171311909.db2.gz KULZNNCDJPTIHE-ZDUSSCGKSA-N 2 1 242.451 3.521 10 0 BHAEMP CC[C@H](C)[N@@H+](CC)C[C@@](C)(CC)C[NH2+]C(C)C ZINC000051215759 171312179 /nfs/dbraw/zinc/31/21/79/171312179.db2.gz FKRJZMKDWITWNA-GJZGRUSLSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC[N@@H+](C[C@](C)(CCC)C[NH2+]CC)C(C)C ZINC000051215769 169174115 /nfs/dbraw/zinc/17/41/15/169174115.db2.gz SJSUUVGHHQYSCA-OAHLLOKOSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC[NH2+]C[C@@](C)(CC)C[N@@H+](CCC)C(C)C ZINC000051215832 169263899 /nfs/dbraw/zinc/26/38/99/169263899.db2.gz KDLJTPBEEDUQPY-OAHLLOKOSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC[NH2+]C[C@](C)(CC)C[N@@H+](CCC)C(C)C ZINC000051215833 169264534 /nfs/dbraw/zinc/26/45/34/169264534.db2.gz KDLJTPBEEDUQPY-HNNXBMFYSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC(CC)[N@@H+](C)CC(C)(C)C[NH2+]C(C)(C)C ZINC000051217257 168368969 /nfs/dbraw/zinc/36/89/69/168368969.db2.gz XSQWDLZMMWJHMO-UHFFFAOYSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)[N@@H+](C)C[C@@](C)(CC)C[NH2+]C(C)C ZINC000051217294 168369058 /nfs/dbraw/zinc/36/90/58/168369058.db2.gz GMHQNAYWBCVYMS-HNNXBMFYSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)[N@@H+](C)C[C@](C)(CC)C[NH2+]C(C)C ZINC000051217295 168369515 /nfs/dbraw/zinc/36/95/15/168369515.db2.gz GMHQNAYWBCVYMS-OAHLLOKOSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC[C@@H](C)[N@@H+](C)CC(CC)(CC)C[NH2+]CC ZINC000051218119 169364313 /nfs/dbraw/zinc/36/43/13/169364313.db2.gz LTMJZJASDPLIGH-CQSZACIVSA-N 2 1 242.451 3.523 10 0 BHAEMP CCCC[N@@H+](CC)[C@H](C)CCC[NH2+]CC(C)C ZINC000052418815 168802403 /nfs/dbraw/zinc/80/24/03/168802403.db2.gz AWELWHRCXUWIIS-OAHLLOKOSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC[N@@H+](CCCCC[NH2+]CC(C)C)C(C)C ZINC000052450528 169153785 /nfs/dbraw/zinc/15/37/85/169153785.db2.gz DKHASBOLALEPFF-UHFFFAOYSA-N 2 1 242.451 3.523 10 0 BHAEMP CC[C@H](C)[N@@H+](CC)CCCCC[NH2+]C(C)(C)C ZINC000052451417 171312141 /nfs/dbraw/zinc/31/21/41/171312141.db2.gz KOPSPYMOBAPTFT-AWEZNQCLSA-N 2 1 242.451 3.665 10 0 BHAEMP CCC(CC)[N@@H+](C)[C@@H](C)CCC[NH2+]CC(C)C ZINC000052478178 168368809 /nfs/dbraw/zinc/36/88/09/168368809.db2.gz AWTUMXGXKXOMRB-AWEZNQCLSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)[N@@H+](C)[C@H](C)CCC[NH2+]CC(C)C ZINC000052478180 168369260 /nfs/dbraw/zinc/36/92/60/168369260.db2.gz AWTUMXGXKXOMRB-CQSZACIVSA-N 2 1 242.451 3.521 10 0 BHAEMP CC(C)[C@@H](C)[N@@H+](C)[C@@H](C)CCC[NH2+]C(C)(C)C ZINC000052478581 167367729 /nfs/dbraw/zinc/36/77/29/167367729.db2.gz SLDZZVMRXGRWJT-UONOGXRCSA-N 2 1 242.451 3.520 10 0 BHAEMP CC(C)[C@H](C)[N@@H+](C)[C@@H](C)CCC[NH2+]C(C)(C)C ZINC000052478582 188126479 /nfs/dbraw/zinc/12/64/79/188126479.db2.gz SLDZZVMRXGRWJT-KBPBESRZSA-N 2 1 242.451 3.520 10 0 BHAEMP CCC[C@@H](C)[N@@H+](C)CCCCC[NH2+]C(C)(C)C ZINC000052480734 169363707 /nfs/dbraw/zinc/36/37/07/169363707.db2.gz SXKRCAAVFGSQBK-CQSZACIVSA-N 2 1 242.451 3.665 10 0 BHAEMP CC(C)[NH2+]CCC[C@@H](C)[N@@H+](C)[C@@H](C)C(C)(C)C ZINC000052504506 167103128 /nfs/dbraw/zinc/10/31/28/167103128.db2.gz WPWMGFRHNNRBJV-KGLIPLIRSA-N 2 1 242.451 3.520 10 0 BHAEMP CC(C)[NH2+]CCC[C@H](C)[N@@H+](C)[C@@H](C)C(C)(C)C ZINC000052504507 167101299 /nfs/dbraw/zinc/10/12/99/167101299.db2.gz WPWMGFRHNNRBJV-KBPBESRZSA-N 2 1 242.451 3.520 10 0 BHAEMP CCC[NH2+]CCCCC[N@@H+](C)[C@@H](C)C(C)(C)C ZINC000052504522 169257693 /nfs/dbraw/zinc/25/76/93/169257693.db2.gz RNODWKDTADPXFC-AWEZNQCLSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC[NH2+]CCCCC[N@@H+](C)[C@H](C)C(C)(C)C ZINC000052504523 169256823 /nfs/dbraw/zinc/25/68/23/169256823.db2.gz RNODWKDTADPXFC-CQSZACIVSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC[NH2+]CCCC[N@@H+](CC)CC(CC)CC ZINC000052540591 169257560 /nfs/dbraw/zinc/25/75/60/169257560.db2.gz LKNBIAYBDMWFQE-UHFFFAOYSA-N 2 1 242.451 3.524 10 0 BHAEMP CC(C)C[C@H](C)[N@@H+](C)CCCCC[NH2+]C(C)C ZINC000052571995 187271554 /nfs/dbraw/zinc/27/15/54/187271554.db2.gz PVWZOHZYAQHSCG-HNNXBMFYSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)[N@@H+](C)CC[NH2+][C@@H](C)CCC(C)C ZINC000053384002 168369495 /nfs/dbraw/zinc/36/94/95/168369495.db2.gz CGWAEMHRIARECC-AWEZNQCLSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)[N@H+](C)CC[NH2+][C@@H](C)CCC(C)C ZINC000053384002 168369493 /nfs/dbraw/zinc/36/94/93/168369493.db2.gz CGWAEMHRIARECC-AWEZNQCLSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)[N@@H+](C)CC[NH2+][C@H](C)CCC(C)C ZINC000053384004 168369508 /nfs/dbraw/zinc/36/95/08/168369508.db2.gz CGWAEMHRIARECC-CQSZACIVSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)[N@H+](C)CC[NH2+][C@H](C)CCC(C)C ZINC000053384004 168369506 /nfs/dbraw/zinc/36/95/06/168369506.db2.gz CGWAEMHRIARECC-CQSZACIVSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC[C@@H](C)[N@@H+](C)CC[NH2+][C@@H](C)CCC(C)C ZINC000053384496 169365677 /nfs/dbraw/zinc/36/56/77/169365677.db2.gz KLMZETJCGCITCE-LSDHHAIUSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC[C@@H](C)[N@H+](C)CC[NH2+][C@@H](C)CCC(C)C ZINC000053384496 169365676 /nfs/dbraw/zinc/36/56/76/169365676.db2.gz KLMZETJCGCITCE-LSDHHAIUSA-N 2 1 242.451 3.521 10 0 BHAEMP CCC(CC)C[N@@H+](CC)CC[NH2+]C(CC)CC ZINC000053430059 168348022 /nfs/dbraw/zinc/34/80/22/168348022.db2.gz FBSZVNXRCSQJRD-UHFFFAOYSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC(CC)C[N@H+](CC)CC[NH2+]C(CC)CC ZINC000053430059 168348019 /nfs/dbraw/zinc/34/80/19/168348019.db2.gz FBSZVNXRCSQJRD-UHFFFAOYSA-N 2 1 242.451 3.523 10 0 BHAEMP CCC[NH+](CCC)CC[C@H]([NH3+])c1ccccc1C ZINC000054016147 169147427 /nfs/dbraw/zinc/14/74/27/169147427.db2.gz QTINEYGAQHWXAM-INIZCTEOSA-N 2 1 248.414 3.507 10 0 BHAEMP CCC[NH+](CCC)CC[C@@H]([NH3+])c1ccccc1C ZINC000054016149 169146853 /nfs/dbraw/zinc/14/68/53/169146853.db2.gz QTINEYGAQHWXAM-MRXNPFEDSA-N 2 1 248.414 3.507 10 0 BHAEMP CC[C@H](C)[N@@H+](CC)CC[C@H]([NH3+])c1ccccc1C ZINC000054017214 171312153 /nfs/dbraw/zinc/31/21/53/171312153.db2.gz VFWIRDSKABFYEP-HOCLYGCPSA-N 2 1 248.414 3.505 10 0 BHAEMP CC[C@H](C)[N@H+](CC)CC[C@H]([NH3+])c1ccccc1C ZINC000054017214 171312152 /nfs/dbraw/zinc/31/21/52/171312152.db2.gz VFWIRDSKABFYEP-HOCLYGCPSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CC[C@H]([NH3+])c1ccccc1C)C(C)C ZINC000054017243 169170134 /nfs/dbraw/zinc/17/01/34/169170134.db2.gz KIGOEUFYYLKJAA-INIZCTEOSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC[C@H]([NH3+])c1ccccc1C)C(C)C ZINC000054017243 169170133 /nfs/dbraw/zinc/17/01/33/169170133.db2.gz KIGOEUFYYLKJAA-INIZCTEOSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CC[C@@H]([NH3+])c1ccccc1C)C(C)C ZINC000054017245 169170785 /nfs/dbraw/zinc/17/07/85/169170785.db2.gz KIGOEUFYYLKJAA-MRXNPFEDSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@H+](CC[C@@H]([NH3+])c1ccccc1C)C(C)C ZINC000054017245 169170782 /nfs/dbraw/zinc/17/07/82/169170782.db2.gz KIGOEUFYYLKJAA-MRXNPFEDSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC(CC)[N@@H+](C)CC[C@H]([NH3+])c1ccccc1C ZINC000054017894 168369533 /nfs/dbraw/zinc/36/95/33/168369533.db2.gz YRTXAUPCYPDKSY-INIZCTEOSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC(CC)[N@H+](C)CC[C@H]([NH3+])c1ccccc1C ZINC000054017894 168369531 /nfs/dbraw/zinc/36/95/31/168369531.db2.gz YRTXAUPCYPDKSY-INIZCTEOSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC(CC)[N@@H+](C)CC[C@@H]([NH3+])c1ccccc1C ZINC000054017896 168369165 /nfs/dbraw/zinc/36/91/65/168369165.db2.gz YRTXAUPCYPDKSY-MRXNPFEDSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC(CC)[N@H+](C)CC[C@@H]([NH3+])c1ccccc1C ZINC000054017896 168369163 /nfs/dbraw/zinc/36/91/63/168369163.db2.gz YRTXAUPCYPDKSY-MRXNPFEDSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[C@@H](C)[N@@H+](C)CC[C@H]([NH3+])c1ccccc1C ZINC000054018185 169364867 /nfs/dbraw/zinc/36/48/67/169364867.db2.gz YOTVQIUTGZYOJJ-ZBFHGGJFSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[C@@H](C)[N@H+](C)CC[C@H]([NH3+])c1ccccc1C ZINC000054018185 169364866 /nfs/dbraw/zinc/36/48/66/169364866.db2.gz YOTVQIUTGZYOJJ-ZBFHGGJFSA-N 2 1 248.414 3.505 10 0 BHAEMP CCC[N@@H+](CCC[C@H]([NH3+])c1ccccc1)C(C)C ZINC000071401665 169155372 /nfs/dbraw/zinc/15/53/72/169155372.db2.gz HMYQKBBDCBVNAI-INIZCTEOSA-N 2 1 248.414 3.587 10 0 BHAEMP CCC[N@@H+](CCC[C@@H]([NH3+])c1ccccc1)C(C)C ZINC000071401666 169156656 /nfs/dbraw/zinc/15/66/56/169156656.db2.gz HMYQKBBDCBVNAI-MRXNPFEDSA-N 2 1 248.414 3.587 10 0 BHAEMP CCC[C@@H](C)[N@@H+](C)CCC[C@H]([NH3+])c1ccccc1 ZINC000071401713 169365358 /nfs/dbraw/zinc/36/53/58/169365358.db2.gz UJDSQNCCOFYAEV-ZBFHGGJFSA-N 2 1 248.414 3.587 10 0 BHAEMP CC(C)(C)CC([NH2+]C(C)(C)C)[NH2+]C(C)(C)C ZINC000575318843 387539870 /nfs/dbraw/zinc/53/98/70/387539870.db2.gz FVZVBOKHMPQJRY-UHFFFAOYSA-N 2 1 227.416 3.688 10 0 BHAEMP