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]([NH2+][C@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000002598914 177238681 /nfs/dbraw/zinc/23/86/81/177238681.db2.gz ZESBOMNHBGYPKU-NHIYQJMISA-N 2 1 246.398 3.066 40 0 BGABMP [NH3+]CCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000019721342 181377906 /nfs/dbraw/zinc/37/79/06/181377906.db2.gz FIVQKRXTOFYZCQ-UHFFFAOYSA-N 2 1 249.745 3.039 40 0 BGABMP CC(C)[N@@H+](CCCCCC[NH3+])Cc1ccccc1 ZINC000020072412 388755184 /nfs/dbraw/zinc/75/51/84/388755184.db2.gz PDAIOAQSKRZSML-UHFFFAOYSA-N 2 1 248.414 3.416 40 0 BGABMP CC[N@@H+](CCCCCC[NH3+])C1CCCCC1 ZINC000020073351 388755684 /nfs/dbraw/zinc/75/56/84/388755684.db2.gz KEYZSOJOCXMDNC-UHFFFAOYSA-N 2 1 226.408 3.160 40 0 BGABMP CC[N@@H+](Cc1ccccc1)CC1([NH3+])CCCCC1 ZINC000020486602 388773301 /nfs/dbraw/zinc/77/33/01/388773301.db2.gz BMPFIPIXIIKRDZ-UHFFFAOYSA-N 2 1 246.398 3.170 40 0 BGABMP CC[N@H+](Cc1ccccc1)CC1([NH3+])CCCCC1 ZINC000020486602 388773297 /nfs/dbraw/zinc/77/32/97/388773297.db2.gz BMPFIPIXIIKRDZ-UHFFFAOYSA-N 2 1 246.398 3.170 40 0 BGABMP CC[N@@H+](CCCCCC[NH3+])Cc1ccccc1 ZINC000020486656 385682977 /nfs/dbraw/zinc/68/29/77/385682977.db2.gz SEWYBBDUDXFJAA-UHFFFAOYSA-N 2 1 234.387 3.028 40 0 BGABMP CCCC[NH2+]C[C@@H]1CCCC[N@H+]1CCCC ZINC000022073522 384731511 /nfs/dbraw/zinc/73/15/11/384731511.db2.gz KTEAUDYCJVJWES-AWEZNQCLSA-N 2 1 226.408 3.031 40 0 BGABMP CCCC[NH2+]C[C@@H]1CCCC[N@@H+]1CCCC ZINC000022073522 384731503 /nfs/dbraw/zinc/73/15/03/384731503.db2.gz KTEAUDYCJVJWES-AWEZNQCLSA-N 2 1 226.408 3.031 40 0 BGABMP CCCC[NH2+]C[C@H]1CCCC[N@H+]1CCCC ZINC000022073524 384730213 /nfs/dbraw/zinc/73/02/13/384730213.db2.gz KTEAUDYCJVJWES-CQSZACIVSA-N 2 1 226.408 3.031 40 0 BGABMP CCCC[NH2+]C[C@H]1CCCC[N@@H+]1CCCC ZINC000022073524 384730206 /nfs/dbraw/zinc/73/02/06/384730206.db2.gz KTEAUDYCJVJWES-CQSZACIVSA-N 2 1 226.408 3.031 40 0 BGABMP [NH3+]CCC[N@@H+](Cc1ccccc1)C1CCCCC1 ZINC000034960501 527178051 /nfs/dbraw/zinc/17/80/51/527178051.db2.gz QERWSEBAVYJUQI-UHFFFAOYSA-N 2 1 246.398 3.170 40 0 BGABMP [NH3+]CCCCCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000036810203 385571102 /nfs/dbraw/zinc/57/11/02/385571102.db2.gz ODIWPRWLAKZGBK-LSDHHAIUSA-N 2 1 238.419 3.018 40 0 BGABMP [NH3+]CCCCCC[N@H+]1CC[C@@H]2CCCC[C@H]2C1 ZINC000036810204 385571595 /nfs/dbraw/zinc/57/15/95/385571595.db2.gz ODIWPRWLAKZGBK-GJZGRUSLSA-N 2 1 238.419 3.018 40 0 BGABMP CCC[C@H]([NH3+])C[N@@H+](Cc1ccccc1)C(C)C ZINC000036873522 385823095 /nfs/dbraw/zinc/82/30/95/385823095.db2.gz BQIGKJJAZAESCS-HNNXBMFYSA-N 2 1 234.387 3.024 40 0 BGABMP CCC[C@H]([NH3+])C[N@H+](Cc1ccccc1)C(C)C ZINC000036873522 385823091 /nfs/dbraw/zinc/82/30/91/385823091.db2.gz BQIGKJJAZAESCS-HNNXBMFYSA-N 2 1 234.387 3.024 40 0 BGABMP CC(C)(C)C1CCC([N@H+]2CCC[C@H]([NH3+])C2)CC1 ZINC000041027577 343783870 /nfs/dbraw/zinc/78/38/70/343783870.db2.gz ZYDQSMOAKSMXOL-MOKVOYLWSA-N 2 1 238.419 3.014 40 0 BGABMP CC(C)(C)C1CCC([N@H+]2CCC[C@@H]([NH3+])C2)CC1 ZINC000041027578 343783950 /nfs/dbraw/zinc/78/39/50/343783950.db2.gz ZYDQSMOAKSMXOL-ROKHWSDSSA-N 2 1 238.419 3.014 40 0 BGABMP CC(C)[C@H]([NH3+])CC[N@@H+](Cc1ccccc1)C(C)C ZINC000058058328 188301599 /nfs/dbraw/zinc/30/15/99/188301599.db2.gz HTSNCSSHDPXFMM-MRXNPFEDSA-N 2 1 248.414 3.270 40 0 BGABMP CC(C)[C@@H]([NH3+])CC[N@@H+](Cc1ccccc1)C(C)C ZINC000058058330 388373434 /nfs/dbraw/zinc/37/34/34/388373434.db2.gz HTSNCSSHDPXFMM-INIZCTEOSA-N 2 1 248.414 3.270 40 0 BGABMP CC[N@@H+](Cc1ccccc1)C1CCC([NH2+]C)CC1 ZINC000079437946 343400171 /nfs/dbraw/zinc/40/01/71/343400171.db2.gz VOLNRGXJYBTZAE-UHFFFAOYSA-N 2 1 246.398 3.039 40 0 BGABMP CC[N@@H+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1[NH2+]C ZINC000079437947 343400353 /nfs/dbraw/zinc/40/03/53/343400353.db2.gz PCWRYKOPEHXTFB-JKSUJKDBSA-N 2 1 246.398 3.039 40 0 BGABMP CC[N@H+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1[NH2+]C ZINC000079437947 343400351 /nfs/dbraw/zinc/40/03/51/343400351.db2.gz PCWRYKOPEHXTFB-JKSUJKDBSA-N 2 1 246.398 3.039 40 0 BGABMP CC[N@@H+](Cc1ccccc1)[C@H]1CCCC[C@@H]1[NH2+]C ZINC000079437951 343400313 /nfs/dbraw/zinc/40/03/13/343400313.db2.gz PCWRYKOPEHXTFB-HOTGVXAUSA-N 2 1 246.398 3.039 40 0 BGABMP CC[N@H+](Cc1ccccc1)[C@H]1CCCC[C@@H]1[NH2+]C ZINC000079437951 343400310 /nfs/dbraw/zinc/40/03/10/343400310.db2.gz PCWRYKOPEHXTFB-HOTGVXAUSA-N 2 1 246.398 3.039 40 0 BGABMP CC(C)[C@H]1CCCC[N@H+]1CC[C@@H]1CCCC[NH2+]1 ZINC000095097529 188319308 /nfs/dbraw/zinc/31/93/08/188319308.db2.gz LIIXJLIZXNJMRJ-LSDHHAIUSA-N 2 1 238.419 3.029 40 0 BGABMP [NH3+]C[C@H]1CCCC[N@H+]1CCCC1CCCCC1 ZINC000096523590 385269279 /nfs/dbraw/zinc/26/92/79/385269279.db2.gz BCRIJDIBMVMVFK-OAHLLOKOSA-N 2 1 238.419 3.160 40 0 BGABMP [NH3+]C[C@H]1CCCC[N@@H+]1CCCC1CCCCC1 ZINC000096523590 385269273 /nfs/dbraw/zinc/26/92/73/385269273.db2.gz BCRIJDIBMVMVFK-OAHLLOKOSA-N 2 1 238.419 3.160 40 0 BGABMP [NH3+]C[C@@H]1CCCC[N@H+]1CCCC1CCCCC1 ZINC000096523591 385267730 /nfs/dbraw/zinc/26/77/30/385267730.db2.gz BCRIJDIBMVMVFK-HNNXBMFYSA-N 2 1 238.419 3.160 40 0 BGABMP [NH3+]C[C@@H]1CCCC[N@@H+]1CCCC1CCCCC1 ZINC000096523591 385267725 /nfs/dbraw/zinc/26/77/25/385267725.db2.gz BCRIJDIBMVMVFK-HNNXBMFYSA-N 2 1 238.419 3.160 40 0 BGABMP CCC[N@@H+](CCCCCC[NH3+])Cc1ccco1 ZINC000096523736 385268790 /nfs/dbraw/zinc/26/87/90/385268790.db2.gz ACXHVXCTHJEVKO-UHFFFAOYSA-N 2 1 238.375 3.011 40 0 BGABMP CC[N@@H+](CC[C@H]([NH3+])C(C)C)C1CCCCC1 ZINC000096523814 385267995 /nfs/dbraw/zinc/26/79/95/385267995.db2.gz UAEONXLSGPIKRM-AWEZNQCLSA-N 2 1 226.408 3.014 40 0 BGABMP CC[N@@H+](CC[C@@H]([NH3+])C(C)C)C1CCCCC1 ZINC000096523815 385267644 /nfs/dbraw/zinc/26/76/44/385267644.db2.gz UAEONXLSGPIKRM-CQSZACIVSA-N 2 1 226.408 3.014 40 0 BGABMP CCCC[N@@H+](CCCCC[NH3+])Cc1ccco1 ZINC000096523835 385269072 /nfs/dbraw/zinc/26/90/72/385269072.db2.gz XRKFSTAYMMNBCI-UHFFFAOYSA-N 2 1 238.375 3.011 40 0 BGABMP CC[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH2+]C)CC1 ZINC000100178681 344323705 /nfs/dbraw/zinc/32/37/05/344323705.db2.gz VOLNRGXJYBTZAE-IYBDPMFKSA-N 2 1 246.398 3.039 40 0 BGABMP C[C@@H]([NH2+][C@@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836948 177239335 /nfs/dbraw/zinc/23/93/35/177239335.db2.gz ZESBOMNHBGYPKU-DSJMHWKBSA-N 2 1 246.398 3.066 40 0 BGABMP C[C@H]([NH2+][C@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836950 384347837 /nfs/dbraw/zinc/34/78/37/384347837.db2.gz ZESBOMNHBGYPKU-FQLMCAECSA-N 2 1 246.398 3.066 40 0 BGABMP CC[N@@H+](Cc1ccccc1)[C@H]1CCCC[C@H]1[NH2+]C ZINC000101680101 346026079 /nfs/dbraw/zinc/02/60/79/346026079.db2.gz PCWRYKOPEHXTFB-CVEARBPZSA-N 2 1 246.398 3.039 40 0 BGABMP CC[N@H+](Cc1ccccc1)[C@H]1CCCC[C@H]1[NH2+]C ZINC000101680101 346026074 /nfs/dbraw/zinc/02/60/74/346026074.db2.gz PCWRYKOPEHXTFB-CVEARBPZSA-N 2 1 246.398 3.039 40 0 BGABMP CC[N@@H+](Cc1ccccc1)[C@@H]1CCCC[C@H]1[NH2+]C ZINC000101680106 347287944 /nfs/dbraw/zinc/28/79/44/347287944.db2.gz PCWRYKOPEHXTFB-HZPDHXFCSA-N 2 1 246.398 3.039 40 0 BGABMP CC[N@H+](Cc1ccccc1)[C@@H]1CCCC[C@H]1[NH2+]C ZINC000101680106 347287942 /nfs/dbraw/zinc/28/79/42/347287942.db2.gz PCWRYKOPEHXTFB-HZPDHXFCSA-N 2 1 246.398 3.039 40 0 BGABMP [NH3+]CCCCCC[N@H+]1CC[C@H]2CCCC[C@@H]2C1 ZINC000108275830 388618538 /nfs/dbraw/zinc/61/85/38/388618538.db2.gz ODIWPRWLAKZGBK-HUUCEWRRSA-N 2 1 238.419 3.018 40 0 BGABMP CC[N@H+]1CCC[C@@H]1CCC[NH2+]Cc1ccccc1 ZINC000218327332 372090695 /nfs/dbraw/zinc/09/06/95/372090695.db2.gz NRWUMSNKRLMYKV-INIZCTEOSA-N 2 1 246.398 3.041 40 0 BGABMP CC[N@H+]1CCC[C@H]1CCC[NH2+]Cc1ccccc1 ZINC000218327406 372091239 /nfs/dbraw/zinc/09/12/39/372091239.db2.gz NRWUMSNKRLMYKV-MRXNPFEDSA-N 2 1 246.398 3.041 40 0 BGABMP CCCC[NH2+]CCC[C@@H]1CCC[N@H+]1CCC ZINC000218328421 388580863 /nfs/dbraw/zinc/58/08/63/388580863.db2.gz JELXHSQIXVXOLZ-CQSZACIVSA-N 2 1 226.408 3.031 40 0 BGABMP CCCC[NH2+]CCC[C@H]1CCC[N@H+]1CCC ZINC000218328506 487506406 /nfs/dbraw/zinc/50/64/06/487506406.db2.gz JELXHSQIXVXOLZ-AWEZNQCLSA-N 2 1 226.408 3.031 40 0 BGABMP CCCC[N@H+]1CCC[C@@H]1CCC[NH2+]C(C)C ZINC000218329136 487506520 /nfs/dbraw/zinc/50/65/20/487506520.db2.gz HIEYKEFNYFNADP-AWEZNQCLSA-N 2 1 226.408 3.029 40 0 BGABMP CCCC[N@H+]1CCC[C@H]1CCC[NH2+]C(C)C ZINC000218329215 386038570 /nfs/dbraw/zinc/03/85/70/386038570.db2.gz HIEYKEFNYFNADP-CQSZACIVSA-N 2 1 226.408 3.029 40 0 BGABMP CCCC[N@H+]1CCC[C@@H]1CCC[NH2+]CCC ZINC000218329509 386041459 /nfs/dbraw/zinc/04/14/59/386041459.db2.gz JCPFSTHEKYLISM-AWEZNQCLSA-N 2 1 226.408 3.031 40 0 BGABMP CCCC[N@H+]1CCC[C@H]1CCC[NH2+]CCC ZINC000218329595 386041730 /nfs/dbraw/zinc/04/17/30/386041730.db2.gz JCPFSTHEKYLISM-CQSZACIVSA-N 2 1 226.408 3.031 40 0 BGABMP CCCC[NH2+]CCC[C@@H]1CCC[N@H+]1CCCC ZINC000218329698 487507006 /nfs/dbraw/zinc/50/70/06/487507006.db2.gz PCJNLTCWKAGWES-OAHLLOKOSA-N 2 1 240.435 3.421 40 0 BGABMP CCCC[NH2+]CCC[C@H]1CCC[N@H+]1CCCC ZINC000218329753 487506529 /nfs/dbraw/zinc/50/65/29/487506529.db2.gz PCJNLTCWKAGWES-HNNXBMFYSA-N 2 1 240.435 3.421 40 0 BGABMP CC(C)[C@@H]1CCCC[N@H+]1CC[C@H]1CCCC[NH2+]1 ZINC000242548296 384930006 /nfs/dbraw/zinc/93/00/06/384930006.db2.gz LIIXJLIZXNJMRJ-CABCVRRESA-N 2 1 238.419 3.029 40 0 BGABMP CC(C)[C@H]1CCCC[N@H+]1CC[C@H]1CCCC[NH2+]1 ZINC000242548297 384932353 /nfs/dbraw/zinc/93/23/53/384932353.db2.gz LIIXJLIZXNJMRJ-HUUCEWRRSA-N 2 1 238.419 3.029 40 0 BGABMP [NH3+]CCCCCC[N@H+]1CC[C@H]2CCCC[C@H]2C1 ZINC000242581733 388399258 /nfs/dbraw/zinc/39/92/58/388399258.db2.gz ODIWPRWLAKZGBK-CABCVRRESA-N 2 1 238.419 3.018 40 0 BGABMP CC[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH2+]C)CC1 ZINC000242688365 521373241 /nfs/dbraw/zinc/37/32/41/521373241.db2.gz VOLNRGXJYBTZAE-WKILWMFISA-N 2 1 246.398 3.039 40 0 BGABMP