smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[NH+](Cc2ccc(C)cc2)C[C@@H]2CCC[NH2+]2)cc1 ZINC000079438578 185171546 /nfs/dbraw/zinc/17/15/46/185171546.db2.gz MXEFANNNRNAKGE-NRFANRHFSA-N 2 2 308.469 4.058 40 0 DIABLP Cc1ccccc1C[NH+](Cc1ccccc1C)C[C@H]1CCCC[NH2+]1 ZINC000072203914 191075600 /nfs/dbraw/zinc/07/56/00/191075600.db2.gz UQNFHPFTLKATHV-JOCHJYFZSA-N 2 2 322.496 4.448 40 0 DIABLP Cc1cc(CCCOCCCc2cc(C)[nH+]c(C)c2)cc(C)[nH+]1 ZINC000015782068 257215376 /nfs/dbraw/zinc/21/53/76/257215376.db2.gz IGWAQFSBBXHDCF-UHFFFAOYSA-N 2 2 312.457 4.292 40 0 DIABLP Cc1ccc(C[NH+](Cc2ccc(C)cc2)C[C@H]2CCC[NH2+]2)cc1 ZINC000079438580 185171599 /nfs/dbraw/zinc/17/15/99/185171599.db2.gz MXEFANNNRNAKGE-OAQYLSRUSA-N 2 2 308.469 4.058 40 0 DIABLP Cc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH3+])C=C3C)[nH+]c2c1 ZINC000072320854 191121011 /nfs/dbraw/zinc/12/10/11/191121011.db2.gz UGZMKUFYWNXYAY-ULQDDVLXSA-N 2 2 311.473 4.227 40 0 biogenic,in-vitro DIABLP Cc1ccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH3+])C=C3C)[nH]c2c1 ZINC000072320854 191121013 /nfs/dbraw/zinc/12/10/13/191121013.db2.gz UGZMKUFYWNXYAY-ULQDDVLXSA-N 2 2 311.473 4.227 40 0 biogenic,in-vitro DIABLP CC(C)[NH2+]CC(C)(C)[NH2+][C@@H](Cc1ccccc1)c1ccccc1 ZINC000019365960 182118439 /nfs/dbraw/zinc/11/84/39/182118439.db2.gz ZLCYZVOOTXAXCK-FQEVSTJZSA-N 2 2 310.485 4.337 40 0 DIABLP C[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3cc4ccccc4o3)CC2)C1 ZINC000019496484 182125053 /nfs/dbraw/zinc/12/50/53/182125053.db2.gz SRIWSXVOPGZLMR-MRXNPFEDSA-N 2 2 312.457 4.129 40 0 DIABLP C[C@@H]1CCC[N@H+](C2CC[NH+](Cc3cc4ccccc4o3)CC2)C1 ZINC000019496484 182125055 /nfs/dbraw/zinc/12/50/55/182125055.db2.gz SRIWSXVOPGZLMR-MRXNPFEDSA-N 2 2 312.457 4.129 40 0 DIABLP Cc1cc(NCCCCCC[NH3+])nc(-c2ccc(Cl)cc2)[nH+]1 ZINC000008731100 563523512 /nfs/dbraw/zinc/52/35/12/563523512.db2.gz VRZMCWUNDBVVBM-UHFFFAOYSA-N 2 2 318.852 4.036 40 0 DIABLP Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH3+])C=C3C)[nH]c21 ZINC000096296141 563936140 /nfs/dbraw/zinc/93/61/40/563936140.db2.gz KBFVACYMQKXUCI-ULQDDVLXSA-N 2 2 311.473 4.227 40 0 biogenic,in-vitro DIABLP Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH3+])C=C3C)[nH+]c21 ZINC000096296141 563936141 /nfs/dbraw/zinc/93/61/41/563936141.db2.gz KBFVACYMQKXUCI-ULQDDVLXSA-N 2 2 311.473 4.227 40 0 biogenic,in-vitro DIABLP Cc1ccccc1C[NH+](Cc1ccccc1C)C[C@@H]1CCCC[NH2+]1 ZINC000072203913 191075422 /nfs/dbraw/zinc/07/54/22/191075422.db2.gz UQNFHPFTLKATHV-QFIPXVFZSA-N 2 2 322.496 4.448 40 0 DIABLP CC1=C[C@@H](C[NH3+])[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320872 191120414 /nfs/dbraw/zinc/12/04/14/191120414.db2.gz JKVLCPHWQSUQLK-DZKIICNBSA-N 2 2 315.436 4.058 40 0 biogenic,in-vitro DIABLP Cc1[nH+]cc(C[N@@H+]2C[C@H](c3ccccc3)C3(C2)CCCCC3)n1C ZINC000012088119 563361836 /nfs/dbraw/zinc/36/18/36/563361836.db2.gz AGVUDOWUQDTDMZ-HXUWFJFHSA-N 2 2 323.484 4.278 40 0 DIABLP Cc1[nH+]cc(C[N@H+]2C[C@H](c3ccccc3)C3(C2)CCCCC3)n1C ZINC000012088119 563361839 /nfs/dbraw/zinc/36/18/39/563361839.db2.gz AGVUDOWUQDTDMZ-HXUWFJFHSA-N 2 2 323.484 4.278 40 0 DIABLP C[NH2+]CCCNc1cc[nH+]c2c(Oc3ccccc3)cccc12 ZINC000222684132 563727406 /nfs/dbraw/zinc/72/74/06/563727406.db2.gz QPKYADVCLCCMSR-UHFFFAOYSA-N 2 2 307.397 4.049 40 0 DIABLP CC(C)[NH2+]CC(C)(C)[NH2+][C@H](Cc1ccccc1)c1ccccc1 ZINC000019363886 182119006 /nfs/dbraw/zinc/11/90/06/182119006.db2.gz ZLCYZVOOTXAXCK-HXUWFJFHSA-N 2 2 310.485 4.337 40 0 DIABLP Cc1c2ccccc2[nH]c1-c1c[nH+]cn1CCC[NH+]1CCCCC1 ZINC000019719637 182138422 /nfs/dbraw/zinc/13/84/22/182138422.db2.gz NTPNTMBLGOKXCW-UHFFFAOYSA-N 2 2 322.456 4.216 40 0 DIABLP CC(C)C[NH+]1CCC2(CCc3[nH+]cc(-c4ccccc4)n3C2)CC1 ZINC000306144307 527963809 /nfs/dbraw/zinc/96/38/09/527963809.db2.gz ZBYWBGPAXIJARD-UHFFFAOYSA-N 2 2 323.484 4.235 40 0 DIABLP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2c(OC)cccc12 ZINC000005561608 181257927 /nfs/dbraw/zinc/25/79/27/181257927.db2.gz OEXGNZQIKVUSNR-OAHLLOKOSA-N 2 2 315.461 4.166 40 0 DIABLP Cc1c2ccccc2oc1C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000019566366 182129840 /nfs/dbraw/zinc/12/98/40/182129840.db2.gz PKIDAIXEQIIDNY-UHFFFAOYSA-N 2 2 312.457 4.192 40 0 DIABLP Cc1[nH+]cc(C[N@@H+]2C[C@@H](c3ccccc3)C3(C2)CCCCC3)n1C ZINC000012088118 563361980 /nfs/dbraw/zinc/36/19/80/563361980.db2.gz AGVUDOWUQDTDMZ-FQEVSTJZSA-N 2 2 323.484 4.278 40 0 DIABLP Cc1[nH+]cc(C[N@H+]2C[C@@H](c3ccccc3)C3(C2)CCCCC3)n1C ZINC000012088118 563361983 /nfs/dbraw/zinc/36/19/83/563361983.db2.gz AGVUDOWUQDTDMZ-FQEVSTJZSA-N 2 2 323.484 4.278 40 0 DIABLP CC[NH+](CC)CCC[C@@H](C)Nc1ccc2cc(OC)ccc2[nH+]1 ZINC000031614190 563440712 /nfs/dbraw/zinc/44/07/12/563440712.db2.gz REDZAFIPGBJBCJ-OAHLLOKOSA-N 2 2 315.461 4.166 40 0 DIABLP C[C@H]1CCC[N@@H+](C2CC[NH+](Cc3cc4ccccc4o3)CC2)C1 ZINC000019496485 182125416 /nfs/dbraw/zinc/12/54/16/182125416.db2.gz SRIWSXVOPGZLMR-INIZCTEOSA-N 2 2 312.457 4.129 40 0 DIABLP C[C@H]1CCC[N@H+](C2CC[NH+](Cc3cc4ccccc4o3)CC2)C1 ZINC000019496485 182125417 /nfs/dbraw/zinc/12/54/17/182125417.db2.gz SRIWSXVOPGZLMR-INIZCTEOSA-N 2 2 312.457 4.129 40 0 DIABLP CC1CC[NH+](C2CC[NH+](Cc3cc4ccccc4o3)CC2)CC1 ZINC000019496848 182124930 /nfs/dbraw/zinc/12/49/30/182124930.db2.gz ARHDLTLJJBOQQS-UHFFFAOYSA-N 2 2 312.457 4.129 40 0 DIABLP Cc1ccc(-c2c[nH+]c3n2CC2(C3)CC[NH+](CC(C)C)CC2)cc1 ZINC000306126785 534197083 /nfs/dbraw/zinc/19/70/83/534197083.db2.gz FFGLRTINFSCOOS-UHFFFAOYSA-N 2 2 323.484 4.153 40 0 DIABLP CC[NH+](CC)CCC[C@H](C)Nc1ccc2cc(OC)ccc2[nH+]1 ZINC000001729629 331467416 /nfs/dbraw/zinc/46/74/16/331467416.db2.gz REDZAFIPGBJBCJ-HNNXBMFYSA-N 2 2 315.461 4.166 40 0 DIABLP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2c(OC)cccc12 ZINC000001687506 563291465 /nfs/dbraw/zinc/29/14/65/563291465.db2.gz OEXGNZQIKVUSNR-HNNXBMFYSA-N 2 2 315.461 4.166 40 0 DIABLP