smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](N[C@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000002598914 177238684 /nfs/dbraw/zinc/23/86/84/177238684.db2.gz ZESBOMNHBGYPKU-NHIYQJMISA-N 1 3 246.398 3.066 40 0 BGABHO C[C@@H](N[C@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C)c1ccccc1 ZINC000002598914 177238683 /nfs/dbraw/zinc/23/86/83/177238683.db2.gz ZESBOMNHBGYPKU-NHIYQJMISA-N 1 3 246.398 3.066 40 0 BGABHO CC(C)(C)C1CCC(N2CCC([NH3+])CC2)CC1 ZINC000020521641 343773252 /nfs/dbraw/zinc/77/32/52/343773252.db2.gz DNZKQHHRKOKDBR-UHFFFAOYSA-N 1 3 238.419 3.014 40 0 BGABHO [NH3+]CCCN(Cc1ccccc1)C1CCCCC1 ZINC000034960501 527178069 /nfs/dbraw/zinc/17/80/69/527178069.db2.gz QERWSEBAVYJUQI-UHFFFAOYSA-N 1 3 246.398 3.170 40 0 BGABHO NCCC[N@@H+](Cc1ccccc1)C1CCCCC1 ZINC000034960501 527178063 /nfs/dbraw/zinc/17/80/63/527178063.db2.gz QERWSEBAVYJUQI-UHFFFAOYSA-N 1 3 246.398 3.170 40 0 BGABHO NCCC[N@H+](Cc1ccccc1)C1CCCCC1 ZINC000034960501 527178057 /nfs/dbraw/zinc/17/80/57/527178057.db2.gz QERWSEBAVYJUQI-UHFFFAOYSA-N 1 3 246.398 3.170 40 0 BGABHO CCC[C@H](N)C[N@@H+](Cc1ccccc1)C(C)C ZINC000036873522 385823104 /nfs/dbraw/zinc/82/31/04/385823104.db2.gz BQIGKJJAZAESCS-HNNXBMFYSA-N 1 3 234.387 3.024 40 0 BGABHO CCC[C@H](N)C[N@H+](Cc1ccccc1)C(C)C ZINC000036873522 385823099 /nfs/dbraw/zinc/82/30/99/385823099.db2.gz BQIGKJJAZAESCS-HNNXBMFYSA-N 1 3 234.387 3.024 40 0 BGABHO CCC[C@@H](N)C[N@@H+](Cc1ccccc1)C(C)C ZINC000036873523 385588371 /nfs/dbraw/zinc/58/83/71/385588371.db2.gz BQIGKJJAZAESCS-OAHLLOKOSA-N 1 3 234.387 3.024 40 0 BGABHO CCC[C@@H](N)C[N@H+](Cc1ccccc1)C(C)C ZINC000036873523 385588368 /nfs/dbraw/zinc/58/83/68/385588368.db2.gz BQIGKJJAZAESCS-OAHLLOKOSA-N 1 3 234.387 3.024 40 0 BGABHO CC(C)(C)C1CCC([N@H+]2CCC[C@H](N)C2)CC1 ZINC000041027577 343783876 /nfs/dbraw/zinc/78/38/76/343783876.db2.gz ZYDQSMOAKSMXOL-MOKVOYLWSA-N 1 3 238.419 3.014 40 0 BGABHO CC(C)(C)C1CCC([N@@H+]2CCC[C@H](N)C2)CC1 ZINC000041027577 343783874 /nfs/dbraw/zinc/78/38/74/343783874.db2.gz ZYDQSMOAKSMXOL-MOKVOYLWSA-N 1 3 238.419 3.014 40 0 BGABHO CC(C)(C)C1CCC([N@H+]2CCC[C@@H](N)C2)CC1 ZINC000041027578 343783954 /nfs/dbraw/zinc/78/39/54/343783954.db2.gz ZYDQSMOAKSMXOL-ROKHWSDSSA-N 1 3 238.419 3.014 40 0 BGABHO CC(C)(C)C1CCC([N@@H+]2CCC[C@@H](N)C2)CC1 ZINC000041027578 343783953 /nfs/dbraw/zinc/78/39/53/343783953.db2.gz ZYDQSMOAKSMXOL-ROKHWSDSSA-N 1 3 238.419 3.014 40 0 BGABHO CC(C)[C@H]([NH3+])CCN(Cc1ccccc1)C(C)C ZINC000058058328 188301600 /nfs/dbraw/zinc/30/16/00/188301600.db2.gz HTSNCSSHDPXFMM-MRXNPFEDSA-N 1 3 248.414 3.270 40 0 BGABHO CC(C)[C@@H]([NH3+])CCN(Cc1ccccc1)C(C)C ZINC000058058330 388373436 /nfs/dbraw/zinc/37/34/36/388373436.db2.gz HTSNCSSHDPXFMM-INIZCTEOSA-N 1 3 248.414 3.270 40 0 BGABHO CC(C)CC[NH+](CCC(C)C)CC[C@@H](C)N ZINC000062712335 166835428 /nfs/dbraw/zinc/83/54/28/166835428.db2.gz UFYSSVWURLEVRI-CQSZACIVSA-N 1 3 228.424 3.118 40 0 BGABHO CC(C)CC[NH+](CCC(C)C)CC[C@H](C)N ZINC000062712338 384857394 /nfs/dbraw/zinc/85/73/94/384857394.db2.gz UFYSSVWURLEVRI-AWEZNQCLSA-N 1 3 228.424 3.118 40 0 BGABHO CC(C)[C@@H]1CCCC[N@H+]1CC[C@@H]1CCCCN1 ZINC000095097528 385435067 /nfs/dbraw/zinc/43/50/67/385435067.db2.gz LIIXJLIZXNJMRJ-GJZGRUSLSA-N 1 3 238.419 3.029 40 0 BGABHO CC(C)[C@@H]1CCCC[N@@H+]1CC[C@@H]1CCCCN1 ZINC000095097528 385435064 /nfs/dbraw/zinc/43/50/64/385435064.db2.gz LIIXJLIZXNJMRJ-GJZGRUSLSA-N 1 3 238.419 3.029 40 0 BGABHO CC(C)[C@H]1CCCC[N@H+]1CC[C@@H]1CCCCN1 ZINC000095097529 188319311 /nfs/dbraw/zinc/31/93/11/188319311.db2.gz LIIXJLIZXNJMRJ-LSDHHAIUSA-N 1 3 238.419 3.029 40 0 BGABHO CC(C)[C@H]1CCCC[N@@H+]1CC[C@@H]1CCCCN1 ZINC000095097529 188319310 /nfs/dbraw/zinc/31/93/10/188319310.db2.gz LIIXJLIZXNJMRJ-LSDHHAIUSA-N 1 3 238.419 3.029 40 0 BGABHO CC[N@@H+](CC[C@H](N)C(C)C)C1CCCCC1 ZINC000096523814 385268008 /nfs/dbraw/zinc/26/80/08/385268008.db2.gz UAEONXLSGPIKRM-AWEZNQCLSA-N 1 3 226.408 3.014 40 0 BGABHO CC[N@H+](CC[C@H](N)C(C)C)C1CCCCC1 ZINC000096523814 385268000 /nfs/dbraw/zinc/26/80/00/385268000.db2.gz UAEONXLSGPIKRM-AWEZNQCLSA-N 1 3 226.408 3.014 40 0 BGABHO CC[N@@H+](CC[C@@H](N)C(C)C)C1CCCCC1 ZINC000096523815 385267656 /nfs/dbraw/zinc/26/76/56/385267656.db2.gz UAEONXLSGPIKRM-CQSZACIVSA-N 1 3 226.408 3.014 40 0 BGABHO CC[N@H+](CC[C@@H](N)C(C)C)C1CCCCC1 ZINC000096523815 385267650 /nfs/dbraw/zinc/26/76/50/385267650.db2.gz UAEONXLSGPIKRM-CQSZACIVSA-N 1 3 226.408 3.014 40 0 BGABHO CCCC[NH+](CCCC)CC[C@H](N)C(C)C ZINC000096523828 385268876 /nfs/dbraw/zinc/26/88/76/385268876.db2.gz CEDGTNIYCBPWDF-AWEZNQCLSA-N 1 3 228.424 3.262 40 0 BGABHO CCCC[NH+](CCCC)CC[C@@H](N)C(C)C ZINC000096523829 385269113 /nfs/dbraw/zinc/26/91/13/385269113.db2.gz CEDGTNIYCBPWDF-CQSZACIVSA-N 1 3 228.424 3.262 40 0 BGABHO C[C@@H](N[C@@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836948 177239341 /nfs/dbraw/zinc/23/93/41/177239341.db2.gz ZESBOMNHBGYPKU-DSJMHWKBSA-N 1 3 246.398 3.066 40 0 BGABHO C[C@@H](N[C@@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836948 177239340 /nfs/dbraw/zinc/23/93/40/177239340.db2.gz ZESBOMNHBGYPKU-DSJMHWKBSA-N 1 3 246.398 3.066 40 0 BGABHO C[C@H](N[C@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836950 384347854 /nfs/dbraw/zinc/34/78/54/384347854.db2.gz ZESBOMNHBGYPKU-FQLMCAECSA-N 1 3 246.398 3.066 40 0 BGABHO C[C@H](N[C@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836950 384347847 /nfs/dbraw/zinc/34/78/47/384347847.db2.gz ZESBOMNHBGYPKU-FQLMCAECSA-N 1 3 246.398 3.066 40 0 BGABHO CC(C)c1ccc2nccc(NCCC[NH3+])c2c1 ZINC000222678117 386058708 /nfs/dbraw/zinc/05/87/08/386058708.db2.gz VXKMHPMIAJJROL-UHFFFAOYSA-N 1 3 243.354 3.119 40 0 BGABHO Cc1cc(NCC[NH3+])c2cc(C(C)C)ccc2n1 ZINC000222686361 178161077 /nfs/dbraw/zinc/16/10/77/178161077.db2.gz OBFKJVZIBNPJTB-UHFFFAOYSA-N 1 3 243.354 3.037 40 0 BGABHO CC(C)[C@@H]1CCCC[N@H+]1CC[C@H]1CCCCN1 ZINC000242548296 384930012 /nfs/dbraw/zinc/93/00/12/384930012.db2.gz LIIXJLIZXNJMRJ-CABCVRRESA-N 1 3 238.419 3.029 40 0 BGABHO CC(C)[C@@H]1CCCC[N@@H+]1CC[C@H]1CCCCN1 ZINC000242548296 384930009 /nfs/dbraw/zinc/93/00/09/384930009.db2.gz LIIXJLIZXNJMRJ-CABCVRRESA-N 1 3 238.419 3.029 40 0 BGABHO CC(C)[C@H]1CCCC[N@H+]1CC[C@H]1CCCCN1 ZINC000242548297 384932361 /nfs/dbraw/zinc/93/23/61/384932361.db2.gz LIIXJLIZXNJMRJ-HUUCEWRRSA-N 1 3 238.419 3.029 40 0 BGABHO CC(C)[C@H]1CCCC[N@@H+]1CC[C@H]1CCCCN1 ZINC000242548297 384932357 /nfs/dbraw/zinc/93/23/57/384932357.db2.gz LIIXJLIZXNJMRJ-HUUCEWRRSA-N 1 3 238.419 3.029 40 0 BGABHO