smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)CC[C@@H](C)[NH2+]CCCC[NH+](C)C ZINC001255939153 970566313 /nfs/dbraw/zinc/56/63/13/970566313.db2.gz CMYJQOAACKGPLS-CQSZACIVSA-N 2 3 243.439 2.038 20 0 BEADHP C[NH+](C)CCCN[C@H](CCC[NH3+])c1ccccc1 ZINC000925500804 984827046 /nfs/dbraw/zinc/82/70/46/984827046.db2.gz FSIXWSWLRCGJOU-OAHLLOKOSA-N 2 3 249.402 2.008 20 0 BEADHP C[NH+](C)CCCCN[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000132078684 358705305 /nfs/dbraw/zinc/70/53/05/358705305.db2.gz XHIBOUBAEPTLBU-HUUCEWRRSA-N 2 3 247.386 2.063 20 0 BEADHP C[C@H](CCCC[NH3+])N[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000423442110 387292889 /nfs/dbraw/zinc/29/28/89/387292889.db2.gz UVWOSLYSMQCTLT-UGFHNGPFSA-N 2 3 247.386 2.238 20 0 BEADHP [NH3+]CCCCCCN[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000843344089 582533102 /nfs/dbraw/zinc/53/31/02/582533102.db2.gz QAEBFSLSWHGMJC-HUUCEWRRSA-N 2 3 247.386 2.240 20 0 BEADHP C[C@@H]1CC[C@@H](NCCCCCCCC[NH3+])C[NH2+]1 ZINC001246079532 987373778 /nfs/dbraw/zinc/37/37/78/987373778.db2.gz KPVSASALKWWMFN-ZIAGYGMSSA-N 2 3 241.423 2.016 20 0 BEADHP C[NH+](C)CCCCN[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000132078479 358705910 /nfs/dbraw/zinc/70/59/10/358705910.db2.gz XHIBOUBAEPTLBU-GJZGRUSLSA-N 2 3 247.386 2.063 20 0 BEADHP C[C@H]([NH3+])c1ccc(CN[C@H]2CCC[C@H]([NH3+])C2)cc1 ZINC000521369805 384424449 /nfs/dbraw/zinc/42/44/49/384424449.db2.gz FKNYPVWVLNWWOW-CQDKDKBSSA-N 2 3 247.386 2.066 20 0 BEADHP CC(C)C[C@H](N)C[NH2+]Cc1ccc([C@H](C)[NH3+])cc1 ZINC000414819866 386660184 /nfs/dbraw/zinc/66/01/84/386660184.db2.gz ZVNZSQLAJLKVFP-WFASDCNBSA-N 2 3 249.402 2.169 20 0 BEADHP CC(C)[NH+](CCCN[C@H](C)CCC[NH3+])C(C)C ZINC000423004070 387826288 /nfs/dbraw/zinc/82/62/88/387826288.db2.gz JATFDFQOSQJRMJ-CQSZACIVSA-N 2 3 243.439 2.212 20 0 BEADHP CC(C)N(CCC[NH2+][C@H](C)CCC[NH3+])C(C)C ZINC000423004070 387826293 /nfs/dbraw/zinc/82/62/93/387826293.db2.gz JATFDFQOSQJRMJ-CQSZACIVSA-N 2 3 243.439 2.212 20 0 BEADHP C[C@H](CCC[NH3+])[NH2+]CCNC1CCCCCC1 ZINC000423275010 388055538 /nfs/dbraw/zinc/05/55/38/388055538.db2.gz LGZBCVLHZLXMGE-CYBMUJFWSA-N 2 3 241.423 2.016 20 0 BEADHP CCCC[C@H]1C[C@H]([NH2+]CCCCC[NH3+])CCN1 ZINC001246163496 987526317 /nfs/dbraw/zinc/52/63/17/987526317.db2.gz JJMWGLFQMKKJQV-UONOGXRCSA-N 2 3 241.423 2.016 20 0 BEADHP CC(C)[NH+](CCCN[C@@H](C)CCC[NH3+])C(C)C ZINC000423004069 387825693 /nfs/dbraw/zinc/82/56/93/387825693.db2.gz JATFDFQOSQJRMJ-AWEZNQCLSA-N 2 3 243.439 2.212 20 0 BEADHP CC(C)N(CCC[NH2+][C@@H](C)CCC[NH3+])C(C)C ZINC000423004069 387825697 /nfs/dbraw/zinc/82/56/97/387825697.db2.gz JATFDFQOSQJRMJ-AWEZNQCLSA-N 2 3 243.439 2.212 20 0 BEADHP C[NH+](C)CCCN[C@@H](CCC[NH3+])c1ccccc1 ZINC000925500803 984826790 /nfs/dbraw/zinc/82/67/90/984826790.db2.gz FSIXWSWLRCGJOU-HNNXBMFYSA-N 2 3 249.402 2.008 20 0 BEADHP C[C@@H](CCC[NH3+])[NH2+]CCNC1CCCCCC1 ZINC000423275011 388055232 /nfs/dbraw/zinc/05/52/32/388055232.db2.gz LGZBCVLHZLXMGE-ZDUSSCGKSA-N 2 3 241.423 2.016 20 0 BEADHP C[C@H]1C[C@@H]([NH2+]CCCCCCCC[NH3+])CCN1 ZINC001246074653 987363342 /nfs/dbraw/zinc/36/33/42/987363342.db2.gz BDLSUIIZKKVMNN-KBPBESRZSA-N 2 3 241.423 2.016 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[NH2+][C@@H](C)C[C@H](C)N ZINC000422736012 387643933 /nfs/dbraw/zinc/64/39/33/387643933.db2.gz VMLJCKQWDAKJLG-IHRRRGAJSA-N 2 3 243.439 2.212 20 0 BEADHP [NH3+]CCCCCCN[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000843344088 643327809 /nfs/dbraw/zinc/32/78/09/643327809.db2.gz QAEBFSLSWHGMJC-GJZGRUSLSA-N 2 3 247.386 2.240 20 0 BEADHP CC(C)[C@@H](N)C[NH2+][C@H](CCC[NH3+])c1ccccc1 ZINC000925694255 646420187 /nfs/dbraw/zinc/42/01/87/646420187.db2.gz RMJOVGIIRFCWRO-LSDHHAIUSA-N 2 3 249.402 2.040 20 0 BEADHP CC(C)([NH3+])CCN[C@@H](CCC[NH3+])c1ccccc1 ZINC000925736436 646461149 /nfs/dbraw/zinc/46/11/49/646461149.db2.gz GOHCYQAJLKHUSZ-AWEZNQCLSA-N 2 3 249.402 2.184 20 0 BEADHP CCCC[C@@H]1C[C@@H]([NH2+]CCCCC[NH3+])CCN1 ZINC001246163495 987527187 /nfs/dbraw/zinc/52/71/87/987527187.db2.gz JJMWGLFQMKKJQV-KGLIPLIRSA-N 2 3 241.423 2.016 20 0 BEADHP CCCC[C@H]1C[C@@H]([NH2+]CCCCC[NH3+])CCN1 ZINC001246163494 987529117 /nfs/dbraw/zinc/52/91/17/987529117.db2.gz JJMWGLFQMKKJQV-KBPBESRZSA-N 2 3 241.423 2.016 20 0 BEADHP CC(C)C[C@@H](N)C[NH2+]Cc1ccc([C@@H](C)[NH3+])cc1 ZINC000414819861 386662234 /nfs/dbraw/zinc/66/22/34/386662234.db2.gz ZVNZSQLAJLKVFP-IUODEOHRSA-N 2 3 249.402 2.169 20 0 BEADHP C[C@H](CCCC[NH3+])N[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000423442108 387292781 /nfs/dbraw/zinc/29/27/81/387292781.db2.gz UVWOSLYSMQCTLT-KCPJHIHWSA-N 2 3 247.386 2.238 20 0 BEADHP CC[NH+](CC)CCC[C@@H](C)[N@H+](C)C[C@H](C)CN ZINC001258902845 991894925 /nfs/dbraw/zinc/89/49/25/991894925.db2.gz HEMQRVDPJUXSNB-ZIAGYGMSSA-N 2 3 243.439 2.024 20 0 BEADHP CC[NH+](CC)CCC[C@@H](C)[N@@H+](C)C[C@H](C)CN ZINC001258902845 991894930 /nfs/dbraw/zinc/89/49/30/991894930.db2.gz HEMQRVDPJUXSNB-ZIAGYGMSSA-N 2 3 243.439 2.024 20 0 BEADHP CC[NH+](CC)CCC[C@@H](C)[N@H+](C)C[C@@H](C)CN ZINC001258902844 991896852 /nfs/dbraw/zinc/89/68/52/991896852.db2.gz HEMQRVDPJUXSNB-UONOGXRCSA-N 2 3 243.439 2.024 20 0 BEADHP CC[NH+](CC)CCC[C@@H](C)[N@@H+](C)C[C@@H](C)CN ZINC001258902844 991896856 /nfs/dbraw/zinc/89/68/56/991896856.db2.gz HEMQRVDPJUXSNB-UONOGXRCSA-N 2 3 243.439 2.024 20 0 BEADHP CC(C)[C@H](C[NH3+])CNCc1ccc([C@H](C)[NH3+])cc1 ZINC000634994405 345181860 /nfs/dbraw/zinc/18/18/60/345181860.db2.gz BOPUEJDOSFZMHT-SWLSCSKDSA-N 2 3 249.402 2.027 20 0 BEADHP CC(C)[C@H](N)C[NH2+][C@H](CCC[NH3+])c1ccccc1 ZINC000925694253 646419349 /nfs/dbraw/zinc/41/93/49/646419349.db2.gz RMJOVGIIRFCWRO-HUUCEWRRSA-N 2 3 249.402 2.040 20 0 BEADHP C[C@@H]1CC[C@H](NCCCCCCCC[NH3+])C[NH2+]1 ZINC001246079528 987372977 /nfs/dbraw/zinc/37/29/77/987372977.db2.gz KPVSASALKWWMFN-KGLIPLIRSA-N 2 3 241.423 2.016 20 0 BEADHP CC(C)[C@@H](C[NH3+])CNCc1ccc([C@H](C)[NH3+])cc1 ZINC000634994406 345181960 /nfs/dbraw/zinc/18/19/60/345181960.db2.gz BOPUEJDOSFZMHT-WFASDCNBSA-N 2 3 249.402 2.027 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[NH2+][C@@H](C)C[C@@H](C)N ZINC000422736014 387643146 /nfs/dbraw/zinc/64/31/46/387643146.db2.gz VMLJCKQWDAKJLG-RDBSUJKOSA-N 2 3 243.439 2.212 20 0 BEADHP [NH3+]CCCCCCN[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000843344090 582533121 /nfs/dbraw/zinc/53/31/21/582533121.db2.gz QAEBFSLSWHGMJC-LSDHHAIUSA-N 2 3 247.386 2.240 20 0 BEADHP [NH3+]CCCCCCN[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000843344087 588101441 /nfs/dbraw/zinc/10/14/41/588101441.db2.gz QAEBFSLSWHGMJC-CABCVRRESA-N 2 3 247.386 2.240 20 0 BEADHP NCC[C@@H]1CCCC[N@@H+]1CCCCCCC[NH3+] ZINC000843384587 588105811 /nfs/dbraw/zinc/10/58/11/588105811.db2.gz UKZITKRQDMAKEO-AWEZNQCLSA-N 2 3 241.423 2.099 20 0 BEADHP NCC[C@@H]1CCCC[N@H+]1CCCCCCC[NH3+] ZINC000843384587 588105813 /nfs/dbraw/zinc/10/58/13/588105813.db2.gz UKZITKRQDMAKEO-AWEZNQCLSA-N 2 3 241.423 2.099 20 0 BEADHP C[C@H]1C[C@H]([NH2+]CCCCCCCC[NH3+])CCN1 ZINC001246074655 987364882 /nfs/dbraw/zinc/36/48/82/987364882.db2.gz BDLSUIIZKKVMNN-UONOGXRCSA-N 2 3 241.423 2.016 20 0 BEADHP C[C@@H]1C[C@H]([NH2+]CCCCCCCC[NH3+])CCN1 ZINC001246074656 987364061 /nfs/dbraw/zinc/36/40/61/987364061.db2.gz BDLSUIIZKKVMNN-ZIAGYGMSSA-N 2 3 241.423 2.016 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[N@H+](C)C[C@H](C)CN ZINC001258902843 991896735 /nfs/dbraw/zinc/89/67/35/991896735.db2.gz HEMQRVDPJUXSNB-KGLIPLIRSA-N 2 3 243.439 2.024 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[N@@H+](C)C[C@H](C)CN ZINC001258902843 991896739 /nfs/dbraw/zinc/89/67/39/991896739.db2.gz HEMQRVDPJUXSNB-KGLIPLIRSA-N 2 3 243.439 2.024 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[NH2+][C@H](C)C[C@@H](C)N ZINC000422736011 387643039 /nfs/dbraw/zinc/64/30/39/387643039.db2.gz VMLJCKQWDAKJLG-HZSPNIEDSA-N 2 3 243.439 2.212 20 0 BEADHP C[C@H]1CC[C@H](NCCCCCCCC[NH3+])C[NH2+]1 ZINC001246079526 987373311 /nfs/dbraw/zinc/37/33/11/987373311.db2.gz KPVSASALKWWMFN-KBPBESRZSA-N 2 3 241.423 2.016 20 0 BEADHP CC(C)[C@H](C[NH3+])CNCc1ccc([C@@H](C)[NH3+])cc1 ZINC000634994404 345181596 /nfs/dbraw/zinc/18/15/96/345181596.db2.gz BOPUEJDOSFZMHT-IUODEOHRSA-N 2 3 249.402 2.027 20 0 BEADHP C[NH+](C)CCCCN[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000132078889 358705858 /nfs/dbraw/zinc/70/58/58/358705858.db2.gz XHIBOUBAEPTLBU-CABCVRRESA-N 2 3 247.386 2.063 20 0 BEADHP CC(C)C[C@H](N)C[NH2+]Cc1ccc([C@@H](C)[NH3+])cc1 ZINC000414819858 386661225 /nfs/dbraw/zinc/66/12/25/386661225.db2.gz ZVNZSQLAJLKVFP-DOMZBBRYSA-N 2 3 249.402 2.169 20 0 BEADHP CC(C)[C@H](N)C[NH2+][C@@H](CCC[NH3+])c1ccccc1 ZINC000925694250 646419811 /nfs/dbraw/zinc/41/98/11/646419811.db2.gz RMJOVGIIRFCWRO-CABCVRRESA-N 2 3 249.402 2.040 20 0 BEADHP CC(C)[C@@H](N)C[NH2+][C@@H](CCC[NH3+])c1ccccc1 ZINC000925694252 646420077 /nfs/dbraw/zinc/42/00/77/646420077.db2.gz RMJOVGIIRFCWRO-GJZGRUSLSA-N 2 3 249.402 2.040 20 0 BEADHP [NH3+]CCCCCCCCN[C@H]1CCCC[NH2+]C1 ZINC001246080114 972133346 /nfs/dbraw/zinc/13/33/46/972133346.db2.gz MVDWKFCPLCADCH-AWEZNQCLSA-N 2 3 241.423 2.017 20 0 BEADHP [NH3+]CCCCCCCCN[C@@H]1CCCC[NH2+]C1 ZINC001246080132 972133784 /nfs/dbraw/zinc/13/37/84/972133784.db2.gz MVDWKFCPLCADCH-CQSZACIVSA-N 2 3 241.423 2.017 20 0 BEADHP CCN(CC)CC[C@H](C)[NH2+]CCCC[NH+](C)C ZINC001255939152 970562674 /nfs/dbraw/zinc/56/26/74/970562674.db2.gz CMYJQOAACKGPLS-AWEZNQCLSA-N 2 3 243.439 2.038 20 0 BEADHP C[C@@H]1C[C@@H]([NH2+]CCCCCCCC[NH3+])CCN1 ZINC001246074654 987363923 /nfs/dbraw/zinc/36/39/23/987363923.db2.gz BDLSUIIZKKVMNN-KGLIPLIRSA-N 2 3 241.423 2.016 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[N@H+](C)C[C@@H](C)CN ZINC001258902842 991895239 /nfs/dbraw/zinc/89/52/39/991895239.db2.gz HEMQRVDPJUXSNB-KBPBESRZSA-N 2 3 243.439 2.024 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[N@@H+](C)C[C@@H](C)CN ZINC001258902842 991895242 /nfs/dbraw/zinc/89/52/42/991895242.db2.gz HEMQRVDPJUXSNB-KBPBESRZSA-N 2 3 243.439 2.024 20 0 BEADHP C[NH+](C)CCCCN[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000132078292 358705284 /nfs/dbraw/zinc/70/52/84/358705284.db2.gz XHIBOUBAEPTLBU-LSDHHAIUSA-N 2 3 247.386 2.063 20 0 BEADHP C[C@H]([NH3+])c1ccc(CN[C@@H]2CCC[C@H]([NH3+])C2)cc1 ZINC000521369811 384426952 /nfs/dbraw/zinc/42/69/52/384426952.db2.gz FKNYPVWVLNWWOW-TUKIKUTGSA-N 2 3 247.386 2.066 20 0 BEADHP CC[NH+](CC)CCC[C@H](C)[NH2+][C@H](C)C[C@H](C)N ZINC000422736013 387643523 /nfs/dbraw/zinc/64/35/23/387643523.db2.gz VMLJCKQWDAKJLG-MELADBBJSA-N 2 3 243.439 2.212 20 0 BEADHP CCCC[C@@H]1C[C@H]([NH2+]CCCCC[NH3+])CCN1 ZINC001246163781 987525777 /nfs/dbraw/zinc/52/57/77/987525777.db2.gz JJMWGLFQMKKJQV-ZIAGYGMSSA-N 2 3 241.423 2.016 20 0 BEADHP CC(C)[C@@H](C[NH3+])CNCc1ccc([C@@H](C)[NH3+])cc1 ZINC000634994403 345181953 /nfs/dbraw/zinc/18/19/53/345181953.db2.gz BOPUEJDOSFZMHT-DOMZBBRYSA-N 2 3 249.402 2.027 20 0 BEADHP C[C@H]([NH3+])C[C@H](C)N[C@H](CCC[NH3+])c1ccccc1 ZINC000423508071 192797641 /nfs/dbraw/zinc/79/76/41/192797641.db2.gz KKVMLRGJPCNXPT-KCQAQPDRSA-N 2 3 249.402 2.182 20 0 BEADHP C[C@H](CCCC[NH3+])N[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000423442106 387292691 /nfs/dbraw/zinc/29/26/91/387292691.db2.gz UVWOSLYSMQCTLT-DFBGVHRSSA-N 2 3 247.386 2.238 20 0 BEADHP NCC[C@H]1CCCC[N@@H+]1CCCCCCC[NH3+] ZINC000843384588 588105622 /nfs/dbraw/zinc/10/56/22/588105622.db2.gz UKZITKRQDMAKEO-CQSZACIVSA-N 2 3 241.423 2.099 20 0 BEADHP NCC[C@H]1CCCC[N@H+]1CCCCCCC[NH3+] ZINC000843384588 588105623 /nfs/dbraw/zinc/10/56/23/588105623.db2.gz UKZITKRQDMAKEO-CQSZACIVSA-N 2 3 241.423 2.099 20 0 BEADHP C[C@H]1CC[C@@H](NCCCCCCCC[NH3+])C[NH2+]1 ZINC001246079531 987372719 /nfs/dbraw/zinc/37/27/19/987372719.db2.gz KPVSASALKWWMFN-UONOGXRCSA-N 2 3 241.423 2.016 20 0 BEADHP C[C@H](CCCC[NH3+])N[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000423442104 387293228 /nfs/dbraw/zinc/29/32/28/387293228.db2.gz UVWOSLYSMQCTLT-BYCMXARLSA-N 2 3 247.386 2.238 20 0 BEADHP C[C@H]([NH3+])C[C@H](C)N[C@@H](CCC[NH3+])c1ccccc1 ZINC000423508073 387345179 /nfs/dbraw/zinc/34/51/79/387345179.db2.gz KKVMLRGJPCNXPT-YDHLFZDLSA-N 2 3 249.402 2.182 20 0 BEADHP C[C@H](C[C@H](C)[NH3+])N[C@@H](CCC[NH3+])c1ccccc1 ZINC000423508056 387346214 /nfs/dbraw/zinc/34/62/14/387346214.db2.gz KKVMLRGJPCNXPT-GUTXKFCHSA-N 2 3 249.402 2.182 20 0 BEADHP CC(C)([NH3+])CCN[C@H](CCC[NH3+])c1ccccc1 ZINC000925736438 646460817 /nfs/dbraw/zinc/46/08/17/646460817.db2.gz GOHCYQAJLKHUSZ-CQSZACIVSA-N 2 3 249.402 2.184 20 0 BEADHP C[C@H]([NH3+])c1ccc(CN[C@H]2CCC[C@@H]([NH3+])C2)cc1 ZINC000521369808 384426544 /nfs/dbraw/zinc/42/65/44/384426544.db2.gz FKNYPVWVLNWWOW-GLQYFDAESA-N 2 3 247.386 2.066 20 0 BEADHP C[C@H]([NH3+])c1ccc(CN[C@@H]2CCC[C@@H]([NH3+])C2)cc1 ZINC000521369810 384426941 /nfs/dbraw/zinc/42/69/41/384426941.db2.gz FKNYPVWVLNWWOW-NILFDRSVSA-N 2 3 247.386 2.066 20 0 BEADHP CC(C)C[C@@H](N)C[NH2+]Cc1ccc([C@H](C)[NH3+])cc1 ZINC000414819863 386661831 /nfs/dbraw/zinc/66/18/31/386661831.db2.gz ZVNZSQLAJLKVFP-SWLSCSKDSA-N 2 3 249.402 2.169 20 0 BEADHP C[C@H](C[C@H](C)[NH3+])N[C@H](CCC[NH3+])c1ccccc1 ZINC000423508070 387344953 /nfs/dbraw/zinc/34/49/53/387344953.db2.gz KKVMLRGJPCNXPT-GZBFAFLISA-N 2 3 249.402 2.182 20 0 BEADHP