smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[NH+]1CCC([N@@H+](C)C2CCCCC2)CC1 ZINC000000220218 169186862 /nfs/dbraw/zinc/18/68/62/169186862.db2.gz YZACCBQDFDLGMK-UHFFFAOYSA-N 2 1 238.419 3.125 50 0 BGAAMP CCC[NH+]1CCC([N@H+](C)C2CCCCC2)CC1 ZINC000000220218 169186860 /nfs/dbraw/zinc/18/68/60/169186860.db2.gz YZACCBQDFDLGMK-UHFFFAOYSA-N 2 1 238.419 3.125 50 0 BGAAMP C[C@H]([NH2+][C@H]1C[C@@H](C)[N@@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298695 342746265 /nfs/dbraw/zinc/74/62/65/342746265.db2.gz ZESBOMNHBGYPKU-NYTXWWLZSA-N 2 1 246.398 3.066 50 0 BGAAMP C[C@H]([NH2+][C@H]1C[C@H](C)[N@@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298696 342746275 /nfs/dbraw/zinc/74/62/75/342746275.db2.gz ZESBOMNHBGYPKU-HOSILWTGSA-N 2 1 246.398 3.066 50 0 BGAAMP C[C@H]([NH2+][C@@H]1C[C@@H](C)[N@@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298697 342746227 /nfs/dbraw/zinc/74/62/27/342746227.db2.gz ZESBOMNHBGYPKU-HGTKMLMNSA-N 2 1 246.398 3.066 50 0 BGAAMP C[C@H]([NH2+][C@@H]1C[C@H](C)[N@@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298698 342746198 /nfs/dbraw/zinc/74/61/98/342746198.db2.gz ZESBOMNHBGYPKU-ORIJERBGSA-N 2 1 246.398 3.066 50 0 BGAAMP CCC[NH+]1CCC([N@H+]2CCCC[C@@H]2CC)CC1 ZINC000004989323 169186135 /nfs/dbraw/zinc/18/61/35/169186135.db2.gz NBAUYNBZECNEEQ-AWEZNQCLSA-N 2 1 238.419 3.125 50 0 BGAAMP CCC[NH+]1CCC([N@@H+]2CCCC[C@@H]2CC)CC1 ZINC000004989323 169186132 /nfs/dbraw/zinc/18/61/32/169186132.db2.gz NBAUYNBZECNEEQ-AWEZNQCLSA-N 2 1 238.419 3.125 50 0 BGAAMP CCC[NH+]1CCC([N@H+]2CCCC[C@H]2CC)CC1 ZINC000004989324 169186282 /nfs/dbraw/zinc/18/62/82/169186282.db2.gz NBAUYNBZECNEEQ-CQSZACIVSA-N 2 1 238.419 3.125 50 0 BGAAMP CCC[NH+]1CCC([N@@H+]2CCCC[C@H]2CC)CC1 ZINC000004989324 169186280 /nfs/dbraw/zinc/18/62/80/169186280.db2.gz NBAUYNBZECNEEQ-CQSZACIVSA-N 2 1 238.419 3.125 50 0 BGAAMP CC[N@@H+](CC[C@@H]1CCCC[NH2+]1)Cc1ccccc1 ZINC000020180450 384589515 /nfs/dbraw/zinc/58/95/15/384589515.db2.gz YUAIVKLENKZVRQ-INIZCTEOSA-N 2 1 246.398 3.041 50 0 BGAAMP CC[N@@H+](CC[C@H]1CCCC[NH2+]1)Cc1ccccc1 ZINC000020180452 384589213 /nfs/dbraw/zinc/58/92/13/384589213.db2.gz YUAIVKLENKZVRQ-MRXNPFEDSA-N 2 1 246.398 3.041 50 0 BGAAMP CC[N@@H+](CC[C@@H]1CCCC[NH2+]1)C1CCCCC1 ZINC000034972510 383822659 /nfs/dbraw/zinc/82/26/59/383822659.db2.gz ZJUXGNCDCHFUHD-AWEZNQCLSA-N 2 1 238.419 3.173 50 0 BGAAMP CC[N@@H+](CC[C@H]1CCCC[NH2+]1)C1CCCCC1 ZINC000034972512 383820938 /nfs/dbraw/zinc/82/09/38/383820938.db2.gz ZJUXGNCDCHFUHD-CQSZACIVSA-N 2 1 238.419 3.173 50 0 BGAAMP CC[N@@H+](CCC1CC[NH2+]CC1)C1CCCCC1 ZINC000034972514 383821261 /nfs/dbraw/zinc/82/12/61/383821261.db2.gz RDCPCGWANREDLA-UHFFFAOYSA-N 2 1 238.419 3.031 50 0 BGAAMP CC(C)[C@H]([NH2+]C1CC[NH+](C)CC1)c1ccccc1 ZINC000035015840 187257493 /nfs/dbraw/zinc/25/74/93/187257493.db2.gz DRMZMRXMTQZBCZ-INIZCTEOSA-N 2 1 246.398 3.068 50 0 BGAAMP CC(C)[C@@H]([NH2+]C1CC[NH+](C)CC1)c1ccccc1 ZINC000035015842 385717953 /nfs/dbraw/zinc/71/79/53/385717953.db2.gz DRMZMRXMTQZBCZ-MRXNPFEDSA-N 2 1 246.398 3.068 50 0 BGAAMP CCN(CC)[C@@H](C[NH3+])c1ccc(C(C)C)cc1 ZINC000038809045 343379486 /nfs/dbraw/zinc/37/94/86/343379486.db2.gz AMRWJRYVRZQCOF-HNNXBMFYSA-N 2 1 234.387 3.152 50 0 BGAAMP CC(C)c1ccc([C@@H](CN)[NH+]2CCCCC2)cc1 ZINC000038809051 343379293 /nfs/dbraw/zinc/37/92/93/343379293.db2.gz MUMHLLSXRYCCFP-MRXNPFEDSA-N 2 1 246.398 3.296 50 0 BGAAMP CC(C)c1ccc([C@H](CN)[NH+]2CCCCC2)cc1 ZINC000038809054 343379564 /nfs/dbraw/zinc/37/95/64/343379564.db2.gz MUMHLLSXRYCCFP-INIZCTEOSA-N 2 1 246.398 3.296 50 0 BGAAMP CC(C)(C)c1ccc([C@@H](CN)[NH+]2CCCC2)cc1 ZINC000038827603 343379220 /nfs/dbraw/zinc/37/92/20/343379220.db2.gz UMMVLVLADCHRPV-OAHLLOKOSA-N 2 1 246.398 3.080 50 0 BGAAMP [NH3+]CC[NH2+]C1CCCCCCCCCCC1 ZINC000038889906 181396052 /nfs/dbraw/zinc/39/60/52/181396052.db2.gz PIYIMOJQPLHRLT-UHFFFAOYSA-N 2 1 226.408 3.208 50 0 BGAAMP CC[N@@H+](CC[C@@H]1CCC[NH2+]C1)C1CCCCC1 ZINC000042783375 384244766 /nfs/dbraw/zinc/24/47/66/384244766.db2.gz NMLHZFPNOBCQTJ-AWEZNQCLSA-N 2 1 238.419 3.031 50 0 BGAAMP CC[N@@H+](CC[C@H]1CCC[NH2+]C1)C1CCCCC1 ZINC000042783376 384244952 /nfs/dbraw/zinc/24/49/52/384244952.db2.gz NMLHZFPNOBCQTJ-CQSZACIVSA-N 2 1 238.419 3.031 50 0 BGAAMP CC(C)[C@H](C)[N@@H+](Cc1cnc[nH]1)Cc1ccco1 ZINC000055245377 191000158 /nfs/dbraw/zinc/00/01/58/191000158.db2.gz MEGNGGJBCRQLLD-LBPRGKRZSA-N 2 1 247.342 3.049 50 0 BGAAMP CC[C@@H](c1ccccc1)[N@H+]1CC[C@H](C[NH+](C)C)C1 ZINC000069658386 373571619 /nfs/dbraw/zinc/57/16/19/373571619.db2.gz DDGIMTGAPGCBRK-ZBFHGGJFSA-N 2 1 246.398 3.021 50 0 BGAAMP CC[C@H](c1ccccc1)[N@H+]1CC[C@H](C[NH+](C)C)C1 ZINC000069658389 388423383 /nfs/dbraw/zinc/42/33/83/388423383.db2.gz DDGIMTGAPGCBRK-GDBMZVCRSA-N 2 1 246.398 3.021 50 0 BGAAMP CC(C)=CCC[C@H](C)[NH2+]C[C@@H]1CCC[N@@H+](C)C1 ZINC000095422211 388769661 /nfs/dbraw/zinc/76/96/61/388769661.db2.gz QPQPDUWDJCBJBP-GJZGRUSLSA-N 2 1 238.419 3.053 50 0 BGAAMP CC(C)=CCC[C@@H](C)[NH2+]C[C@@H]1CCC[N@@H+](C)C1 ZINC000095422212 188318661 /nfs/dbraw/zinc/31/86/61/188318661.db2.gz QPQPDUWDJCBJBP-CABCVRRESA-N 2 1 238.419 3.053 50 0 BGAAMP CC(C)=CCC[C@H](C)[NH2+]C[C@H]1CCC[N@@H+](C)C1 ZINC000095422213 388769837 /nfs/dbraw/zinc/76/98/37/388769837.db2.gz QPQPDUWDJCBJBP-LSDHHAIUSA-N 2 1 238.419 3.053 50 0 BGAAMP CC(C)=CCC[C@@H](C)[NH2+]C[C@H]1CCC[N@@H+](C)C1 ZINC000095422214 388770161 /nfs/dbraw/zinc/77/01/61/388770161.db2.gz QPQPDUWDJCBJBP-HUUCEWRRSA-N 2 1 238.419 3.053 50 0 BGAAMP Cc1[nH+]ccn1CCCC[NH2+]CC1CCCCC1 ZINC000095434044 180236408 /nfs/dbraw/zinc/23/64/08/180236408.db2.gz JHPJMINHABBTAN-UHFFFAOYSA-N 2 1 249.402 3.142 50 0 BGAAMP C[C@H]([NH2+][C@@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836947 384656319 /nfs/dbraw/zinc/65/63/19/384656319.db2.gz ZESBOMNHBGYPKU-KNCOVGOOSA-N 2 1 246.398 3.066 50 0 BGAAMP C[C@H]([NH2+][C@@H]1C[C@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000227454924 134380062 /nfs/dbraw/zinc/38/00/62/134380062.db2.gz ZESBOMNHBGYPKU-RZLSGREXSA-N 2 1 246.398 3.066 50 0 BGAAMP CC[C@@H](c1ccccc1)[N@H+]1CC[C@@H](C[NH+](C)C)C1 ZINC000229684843 350584462 /nfs/dbraw/zinc/58/44/62/350584462.db2.gz DDGIMTGAPGCBRK-HOCLYGCPSA-N 2 1 246.398 3.021 50 0 BGAAMP CCCC1(C[NH2+][C@H](C)Cn2cc[nH+]c2C)CCC1 ZINC000534664698 323158437 /nfs/dbraw/zinc/15/84/37/323158437.db2.gz IGEZKBJCGPSHBQ-CYBMUJFWSA-N 2 1 249.402 3.140 50 0 BGAAMP CCCC1(C[NH2+][C@@H](C)Cn2cc[nH+]c2C)CCC1 ZINC000534664699 323158492 /nfs/dbraw/zinc/15/84/92/323158492.db2.gz IGEZKBJCGPSHBQ-ZDUSSCGKSA-N 2 1 249.402 3.140 50 0 BGAAMP Cc1[nH+]ccn1C[C@@H](C)[NH2+]CCCC1CCCC1 ZINC000584902160 342713870 /nfs/dbraw/zinc/71/38/70/342713870.db2.gz AIIQXZWHYUYWGV-CYBMUJFWSA-N 2 1 249.402 3.140 50 0 BGAAMP Cc1[nH+]ccn1C[C@H](C)[NH2+]CCCC1CCCC1 ZINC000584902161 342713840 /nfs/dbraw/zinc/71/38/40/342713840.db2.gz AIIQXZWHYUYWGV-ZDUSSCGKSA-N 2 1 249.402 3.140 50 0 BGAAMP CCCCc1nc(C[N@@H+](C)CC2CCCC2)c[nH]1 ZINC000670437238 491105277 /nfs/dbraw/zinc/10/52/77/491105277.db2.gz KKZABZRAZKSLCE-UHFFFAOYSA-N 2 1 249.402 3.374 50 0 BGAAMP CCCCc1nc(C[N@H+](C)CC2CCCC2)c[nH]1 ZINC000670437238 491105276 /nfs/dbraw/zinc/10/52/76/491105276.db2.gz KKZABZRAZKSLCE-UHFFFAOYSA-N 2 1 249.402 3.374 50 0 BGAAMP CC[C@H]1C=CC[N@H+]1C1CC[NH+](C2CCCC2)CC1 ZINC000952973674 644447445 /nfs/dbraw/zinc/44/74/45/644447445.db2.gz RMBGLDZQBBHXQU-AWEZNQCLSA-N 2 1 248.414 3.044 50 0 BGAAMP CC[C@@H]1C=CC[N@H+]1C1CC[NH+](C2CCCC2)CC1 ZINC000952973677 644446729 /nfs/dbraw/zinc/44/67/29/644446729.db2.gz RMBGLDZQBBHXQU-CQSZACIVSA-N 2 1 248.414 3.044 50 0 BGAAMP