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](CNC(=[NH2+])NC[C@@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303906057 695634378 /nfs/dbraw/zinc/63/43/78/695634378.db2.gz VVMCSCGHZJEXNR-GJZGRUSLSA-N 2 3 295.475 1.249 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCCC1CC[NH+](C)CC1 ZINC000303897853 731002289 /nfs/dbraw/zinc/00/22/89/731002289.db2.gz VFLPKHVCEPKTCI-OAHLLOKOSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC[NH+](C(C)C)C(C)C ZINC000303695422 819855819 /nfs/dbraw/zinc/85/58/19/819855819.db2.gz DOUFERMHDXMPKM-OAHLLOKOSA-N 2 3 297.491 1.494 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCCC[NH+](CC)CC ZINC000303703155 711904305 /nfs/dbraw/zinc/90/43/05/711904305.db2.gz JIAKENSXIYLFNO-AWEZNQCLSA-N 2 3 283.464 1.107 20 30 CDEDHP CC[C@@H](CNC(=[NH2+])NC[C@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303906060 935047488 /nfs/dbraw/zinc/04/74/88/935047488.db2.gz VVMCSCGHZJEXNR-LSDHHAIUSA-N 2 3 295.475 1.249 20 30 CDEDHP C[C@@H](Cc1ccc(C#N)cc1)NCCC[NH2+]CCCC[NH3+] ZINC001246457188 948183196 /nfs/dbraw/zinc/18/31/96/948183196.db2.gz OIWDBFBKXRXJQE-HNNXBMFYSA-N 2 3 288.439 1.797 20 30 CDEDHP C[C@@H](Cc1cccc(C#N)c1)NCCC[NH2+]CCCC[NH3+] ZINC001246458727 948184831 /nfs/dbraw/zinc/18/48/31/948184831.db2.gz UPVURLKYQRCUBC-HNNXBMFYSA-N 2 3 288.439 1.797 20 30 CDEDHP CC[C@H](CNC(=[NH2+])NC[C@@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303906055 749313795 /nfs/dbraw/zinc/31/37/95/749313795.db2.gz VVMCSCGHZJEXNR-CABCVRRESA-N 2 3 295.475 1.249 20 30 CDEDHP CN(C)/C=[NH+]/c1ccc(N[C@@H](N)CCC[NH3+])cc1C#N ZINC001170900741 930704749 /nfs/dbraw/zinc/70/47/49/930704749.db2.gz PEWBOOGYQHYEJL-YFEUJDIGSA-N 2 3 274.372 1.215 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCCC[NH+](CC)CC ZINC000303703157 935041319 /nfs/dbraw/zinc/04/13/19/935041319.db2.gz JIAKENSXIYLFNO-CQSZACIVSA-N 2 3 283.464 1.107 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H]1CCC[N@H+](CC)C1 ZINC000303896781 1186582004 /nfs/dbraw/zinc/58/20/04/1186582004.db2.gz UUKGVTCWEPCHFU-GJZGRUSLSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H]1CCC[N@@H+](CC)C1 ZINC000303896781 1186582007 /nfs/dbraw/zinc/58/20/07/1186582007.db2.gz UUKGVTCWEPCHFU-GJZGRUSLSA-N 2 3 295.475 1.107 20 30 CDEDHP CCC[N@@H+]1CC[C@@H](CNC(=[NH2+])NC[C@@H]2CCCN2CC)C1 ZINC000303873642 829709616 /nfs/dbraw/zinc/70/96/16/829709616.db2.gz GVEWPMRVVFLQNX-GJZGRUSLSA-N 2 3 295.475 1.107 20 30 CDEDHP CCC[N@H+]1CC[C@@H](CNC(=[NH2+])NC[C@@H]2CCCN2CC)C1 ZINC000303873642 829709637 /nfs/dbraw/zinc/70/96/37/829709637.db2.gz GVEWPMRVVFLQNX-GJZGRUSLSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H](C)C[NH+]1CCCC1 ZINC000303865949 694061338 /nfs/dbraw/zinc/06/13/38/694061338.db2.gz BYXMNGNHDMLQDD-GJZGRUSLSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H](C)C[NH+]1CCCC1 ZINC000104174501 695865153 /nfs/dbraw/zinc/86/51/53/695865153.db2.gz BYXMNGNHDMLQDD-CABCVRRESA-N 2 3 295.475 1.107 20 30 CDEDHP C[C@H](Cc1cccc(C#N)c1)NCCC[NH2+]CCCC[NH3+] ZINC001246458729 948184669 /nfs/dbraw/zinc/18/46/69/948184669.db2.gz UPVURLKYQRCUBC-OAHLLOKOSA-N 2 3 288.439 1.797 20 30 CDEDHP CCC[N@@H+]1CC[C@@H](CNC(=[NH2+])NC[C@H]2CCCN2CC)C1 ZINC000303873646 745984562 /nfs/dbraw/zinc/98/45/62/745984562.db2.gz GVEWPMRVVFLQNX-LSDHHAIUSA-N 2 3 295.475 1.107 20 30 CDEDHP CCC[N@H+]1CC[C@@H](CNC(=[NH2+])NC[C@H]2CCCN2CC)C1 ZINC000303873646 745984568 /nfs/dbraw/zinc/98/45/68/745984568.db2.gz GVEWPMRVVFLQNX-LSDHHAIUSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCC[N@H+](CC)C1 ZINC000303896786 1186581263 /nfs/dbraw/zinc/58/12/63/1186581263.db2.gz UUKGVTCWEPCHFU-LSDHHAIUSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCC[N@@H+](CC)C1 ZINC000303896786 1186581267 /nfs/dbraw/zinc/58/12/67/1186581267.db2.gz UUKGVTCWEPCHFU-LSDHHAIUSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H]1CCC[N@H+](CC)C1 ZINC000303896778 1186581722 /nfs/dbraw/zinc/58/17/22/1186581722.db2.gz UUKGVTCWEPCHFU-CABCVRRESA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H]1CCC[N@@H+](CC)C1 ZINC000303896778 1186581728 /nfs/dbraw/zinc/58/17/28/1186581728.db2.gz UUKGVTCWEPCHFU-CABCVRRESA-N 2 3 295.475 1.107 20 30 CDEDHP CC[C@H](CNC(=[NH2+])NC[C@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303906059 845103237 /nfs/dbraw/zinc/10/32/37/845103237.db2.gz VVMCSCGHZJEXNR-HUUCEWRRSA-N 2 3 295.475 1.249 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCC[NH+](C(C)C)C(C)C ZINC000303695421 684731222 /nfs/dbraw/zinc/73/12/22/684731222.db2.gz DOUFERMHDXMPKM-HNNXBMFYSA-N 2 3 297.491 1.494 20 30 CDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCCC1CC[NH+](C)CC1 ZINC000303897851 740225860 /nfs/dbraw/zinc/22/58/60/740225860.db2.gz VFLPKHVCEPKTCI-HNNXBMFYSA-N 2 3 295.475 1.107 20 30 CDEDHP CN(C)/C=[NH+]/c1ccc(N[C@H](N)CCC[NH3+])cc1C#N ZINC001170900723 930703278 /nfs/dbraw/zinc/70/32/78/930703278.db2.gz PEWBOOGYQHYEJL-XKYMITNMSA-N 2 3 274.372 1.215 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CCC[N@H+](CC)C1 ZINC000303896783 1186581771 /nfs/dbraw/zinc/58/17/71/1186581771.db2.gz UUKGVTCWEPCHFU-HUUCEWRRSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CCC[N@@H+](CC)C1 ZINC000303896783 1186581775 /nfs/dbraw/zinc/58/17/75/1186581775.db2.gz UUKGVTCWEPCHFU-HUUCEWRRSA-N 2 3 295.475 1.107 20 30 CDEDHP C[C@H](Cc1ccc(C#N)cc1)NCCC[NH2+]CCCC[NH3+] ZINC001246457191 948182852 /nfs/dbraw/zinc/18/28/52/948182852.db2.gz OIWDBFBKXRXJQE-OAHLLOKOSA-N 2 3 288.439 1.797 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C)C[NH+]1CCCC1 ZINC000303865951 773962286 /nfs/dbraw/zinc/96/22/86/773962286.db2.gz BYXMNGNHDMLQDD-LSDHHAIUSA-N 2 3 295.475 1.107 20 30 CDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](C)C[NH+]1CCCC1 ZINC000104174498 775051453 /nfs/dbraw/zinc/05/14/53/775051453.db2.gz BYXMNGNHDMLQDD-HUUCEWRRSA-N 2 3 295.475 1.107 20 30 CDEDHP CCC[N@@H+]1CC[C@H](CNC(=[NH2+])NC[C@@H]2CCCN2CC)C1 ZINC000303873639 935045715 /nfs/dbraw/zinc/04/57/15/935045715.db2.gz GVEWPMRVVFLQNX-CABCVRRESA-N 2 3 295.475 1.107 20 30 CDEDHP CCC[N@H+]1CC[C@H](CNC(=[NH2+])NC[C@@H]2CCCN2CC)C1 ZINC000303873639 935045721 /nfs/dbraw/zinc/04/57/21/935045721.db2.gz GVEWPMRVVFLQNX-CABCVRRESA-N 2 3 295.475 1.107 20 30 CDEDHP CCC[N@@H+]1CC[C@H](CNC(=[NH2+])NC[C@H]2CCCN2CC)C1 ZINC000303873644 935046001 /nfs/dbraw/zinc/04/60/01/935046001.db2.gz GVEWPMRVVFLQNX-HUUCEWRRSA-N 2 3 295.475 1.107 20 30 CDEDHP CCC[N@H+]1CC[C@H](CNC(=[NH2+])NC[C@H]2CCCN2CC)C1 ZINC000303873644 935046007 /nfs/dbraw/zinc/04/60/07/935046007.db2.gz GVEWPMRVVFLQNX-HUUCEWRRSA-N 2 3 295.475 1.107 20 30 CDEDHP