smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@H]1C[NH2+]C[C@@H]1n1c[nH+]cc1-c1ccccc1Br ZINC000159634647 186131976 /nfs/dbraw/zinc/13/19/76/186131976.db2.gz CYUTUZDWYITEJA-KBPBESRZSA-N 2 2 322.206 2.472 10 70 DEIELP CCOCC[N@@H+]1CCN(Cc2c[nH+]c3ccccn23)C[C@H]1CC ZINC000159953796 402334423 /nfs/dbraw/zinc/33/44/23/402334423.db2.gz USRNFBOXYNUYBN-MRXNPFEDSA-N 2 2 316.449 2.267 10 70 DEIELP Clc1ccc(-c2c[nH+]cn2CCCN2CC[NH2+]CC2)cc1 ZINC000159629182 186132146 /nfs/dbraw/zinc/13/21/46/186132146.db2.gz DUHRIQQBAYHVTL-UHFFFAOYSA-N 2 2 304.825 2.499 10 70 DEIELP C[NH+](C)C[C@@H](Cc1ccccc1)[NH2+]C1CCC2(CC1)OCCO2 ZINC000161335361 402383164 /nfs/dbraw/zinc/38/31/64/402383164.db2.gz MKMYVZJWXYJCCM-GOSISDBHSA-N 2 2 318.461 2.435 10 70 DEIELP Brc1ccccc1-c1c[nH+]cn1C[C@@H]1C[NH2+]CCO1 ZINC000159789023 197364243 /nfs/dbraw/zinc/36/42/43/197364243.db2.gz AQIJGBHEKGTCNH-NSHDSACASA-N 2 2 322.206 2.301 10 70 DEIELP CO[C@H]1C[NH2+]C[C@H]1n1c[nH+]cc1-c1cccc(Br)c1 ZINC000159508331 197358748 /nfs/dbraw/zinc/35/87/48/197358748.db2.gz ZPHRJFRMZYZMRL-KGLIPLIRSA-N 2 2 322.206 2.472 10 70 DEIELP CN(CC[N@H+](C)CCCn1cc[nH+]c1)Cc1ccc(F)cc1 ZINC000161210088 402377980 /nfs/dbraw/zinc/37/79/80/402377980.db2.gz VCNKJOWPTIANKP-UHFFFAOYSA-N 2 2 304.413 2.476 10 70 DEIELP CN(CC[N@@H+](C)CCCn1cc[nH+]c1)Cc1ccc(F)cc1 ZINC000161210088 402377983 /nfs/dbraw/zinc/37/79/83/402377983.db2.gz VCNKJOWPTIANKP-UHFFFAOYSA-N 2 2 304.413 2.476 10 70 DEIELP CCCn1c(C)nnc1C[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000160685146 402356915 /nfs/dbraw/zinc/35/69/15/402356915.db2.gz TXFLDAQVPKFWIN-HNNXBMFYSA-N 2 2 302.426 2.166 10 70 DEIELP CCCn1c(C)nnc1C[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000160685146 402356916 /nfs/dbraw/zinc/35/69/16/402356916.db2.gz TXFLDAQVPKFWIN-HNNXBMFYSA-N 2 2 302.426 2.166 10 70 DEIELP Brc1cccc(-c2c[nH+]cn2C[C@@H]2C[NH2+]CCO2)c1 ZINC000159596607 186129561 /nfs/dbraw/zinc/12/95/61/186129561.db2.gz XZRFIMVUCYHUPV-ZDUSSCGKSA-N 2 2 322.206 2.301 10 70 DEIELP Clc1cccc(-c2c[nH+]cn2CCCN2CC[NH2+]CC2)c1 ZINC000159628339 186132169 /nfs/dbraw/zinc/13/21/69/186132169.db2.gz HKGTZFMKURWGAF-UHFFFAOYSA-N 2 2 304.825 2.499 10 70 DEIELP CCC[C@@H](C(=O)NCc1cc[nH+]c(N2CCCC2)c1)[NH+](C)C ZINC000161394246 402385922 /nfs/dbraw/zinc/38/59/22/402385922.db2.gz QYFYCPHKQFIVGA-HNNXBMFYSA-N 2 2 304.438 2.028 10 70 DEIELP C[C@@H]1C[N@H+](Cc2ccccn2)CC[C@@H]1[NH2+]C[C@@H]1CCCC[C@@H]1O ZINC000160624116 402354421 /nfs/dbraw/zinc/35/44/21/402354421.db2.gz PRMCAJRRGKSMNF-NEPXVJNWSA-N 2 2 317.477 2.433 10 70 DEIELP C[C@@H]1C[N@@H+](Cc2ccccn2)CC[C@@H]1[NH2+]C[C@@H]1CCCC[C@@H]1O ZINC000160624116 402354423 /nfs/dbraw/zinc/35/44/23/402354423.db2.gz PRMCAJRRGKSMNF-NEPXVJNWSA-N 2 2 317.477 2.433 10 70 DEIELP CCn1c(C)nnc1C[N@@H+]1CC[C@@H](CNc2cccc(C)[nH+]2)C1 ZINC000160914705 402365393 /nfs/dbraw/zinc/36/53/93/402365393.db2.gz BJJYVMZEHODEAH-HNNXBMFYSA-N 2 2 314.437 2.244 10 70 DEIELP CCn1c(C)nnc1C[N@H+]1CC[C@@H](CNc2cccc(C)[nH+]2)C1 ZINC000160914705 402365396 /nfs/dbraw/zinc/36/53/96/402365396.db2.gz BJJYVMZEHODEAH-HNNXBMFYSA-N 2 2 314.437 2.244 10 70 DEIELP CCCn1c(C)nnc1C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000160685006 276058129 /nfs/dbraw/zinc/05/81/29/276058129.db2.gz TXFLDAQVPKFWIN-OAHLLOKOSA-N 2 2 302.426 2.166 10 70 DEIELP CCCn1c(C)nnc1C[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000160685006 276058131 /nfs/dbraw/zinc/05/81/31/276058131.db2.gz TXFLDAQVPKFWIN-OAHLLOKOSA-N 2 2 302.426 2.166 10 70 DEIELP CO[C@H]1C[NH2+]C[C@H]1n1c[nH+]cc1-c1ccc(Br)cc1 ZINC000159508611 197358759 /nfs/dbraw/zinc/35/87/59/197358759.db2.gz NQKXMXLJQFGBCP-KGLIPLIRSA-N 2 2 322.206 2.472 10 70 DEIELP CCC(CC)(C[NH3+])C(=O)NCc1cn2cc(Cl)ccc2[nH+]1 ZINC000161266159 402379678 /nfs/dbraw/zinc/37/96/78/402379678.db2.gz OWWHIXLABQXOPF-UHFFFAOYSA-N 2 2 308.813 2.369 10 70 DEIELP CCC[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[NH+](C)C ZINC000161140724 402374778 /nfs/dbraw/zinc/37/47/78/402374778.db2.gz LMFSBUARFQJPSR-QGZVFWFLSA-N 2 2 303.450 2.061 10 70 DEIELP CCC[C@H](C(=O)NCc1cc[nH+]c(N2CCCC2)c1)[NH+](C)C ZINC000161394359 402385575 /nfs/dbraw/zinc/38/55/75/402385575.db2.gz QYFYCPHKQFIVGA-OAHLLOKOSA-N 2 2 304.438 2.028 10 70 DEIELP CC(=O)NC1CCC([NH2+][C@@H](Cc2ccccc2)C[NH+](C)C)CC1 ZINC000161335099 277025009 /nfs/dbraw/zinc/02/50/09/277025009.db2.gz VLXQWNWGJSIRQI-ACBHZAAOSA-N 2 2 317.477 2.196 10 70 DEIELP C[NH+](C)C[C@H](Cc1ccccc1)[NH2+]C1CCC2(CC1)OCCO2 ZINC000161335485 289207217 /nfs/dbraw/zinc/20/72/17/289207217.db2.gz MKMYVZJWXYJCCM-SFHVURJKSA-N 2 2 318.461 2.435 10 70 DEIELP Brc1cccc(-c2c[nH+]cn2C[C@H]2C[NH2+]CCO2)c1 ZINC000159596751 186129515 /nfs/dbraw/zinc/12/95/15/186129515.db2.gz XZRFIMVUCYHUPV-CYBMUJFWSA-N 2 2 322.206 2.301 10 70 DEIELP Brc1ccc(-c2c[nH+]cn2C[C@H]2C[NH2+]CCO2)cc1 ZINC000159597020 186129849 /nfs/dbraw/zinc/12/98/49/186129849.db2.gz ITUXUZPOHDHJIM-CYBMUJFWSA-N 2 2 322.206 2.301 10 70 DEIELP Clc1ccccc1-c1c[nH+]cn1CCCN1CC[NH2+]CC1 ZINC000159628035 186131846 /nfs/dbraw/zinc/13/18/46/186131846.db2.gz UHOYXXPYAOOQLF-UHFFFAOYSA-N 2 2 304.825 2.499 10 70 DEIELP CCC[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[NH+](C)C ZINC000161140560 402374526 /nfs/dbraw/zinc/37/45/26/402374526.db2.gz LMFSBUARFQJPSR-KRWDZBQOSA-N 2 2 303.450 2.061 10 70 DEIELP Cc1ncc(C[NH+]2CCN(CCC[NH+]3CCCCC3)CC2)s1 ZINC000160942351 402366677 /nfs/dbraw/zinc/36/66/77/402366677.db2.gz OOKSHMDKQFPTTF-UHFFFAOYSA-N 2 2 322.522 2.445 10 70 DEIELP CCC[C@@H](C(=O)NCc1cccc(Cn2cc[nH+]c2)c1)[NH+](C)C ZINC000161496174 402389386 /nfs/dbraw/zinc/38/93/86/402389386.db2.gz QSMGTJAKZGGMNA-KRWDZBQOSA-N 2 2 314.433 2.278 10 70 DEIELP O=C(CC1CCCC1)NC1CC[NH+](CCn2cc[nH+]c2)CC1 ZINC000159814228 539584401 /nfs/dbraw/zinc/58/44/01/539584401.db2.gz JEDAJFSDXXVCCP-UHFFFAOYSA-N 2 2 304.438 2.044 10 70 DEIELP CCOCC[N@@H+]1CCN(Cc2c[nH+]c3ccccn23)C[C@@H]1CC ZINC000159953932 197376314 /nfs/dbraw/zinc/37/63/14/197376314.db2.gz USRNFBOXYNUYBN-INIZCTEOSA-N 2 2 316.449 2.267 10 70 DEIELP CCOCC[N@H+]1CCN(Cc2c[nH+]c3ccccn23)C[C@@H]1CC ZINC000159953932 197376315 /nfs/dbraw/zinc/37/63/15/197376315.db2.gz USRNFBOXYNUYBN-INIZCTEOSA-N 2 2 316.449 2.267 10 70 DEIELP Cc1nnc(C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)n1C1CC1 ZINC000160909297 402365162 /nfs/dbraw/zinc/36/51/62/402365162.db2.gz AWJWRSASMNXRGM-CQSZACIVSA-N 2 2 312.421 2.250 10 70 DEIELP Cc1nnc(C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)n1C1CC1 ZINC000160909297 402365163 /nfs/dbraw/zinc/36/51/63/402365163.db2.gz AWJWRSASMNXRGM-CQSZACIVSA-N 2 2 312.421 2.250 10 70 DEIELP CO[C@H]1C[NH2+]C[C@@H]1n1c[nH+]cc1-c1cccc(Br)c1 ZINC000159508192 197358582 /nfs/dbraw/zinc/35/85/82/197358582.db2.gz ZPHRJFRMZYZMRL-KBPBESRZSA-N 2 2 322.206 2.472 10 70 DEIELP COc1ccc([C@H](C)[NH2+]C2CC[NH+](C)CC2)cc1NC(C)=O ZINC000161502546 402389934 /nfs/dbraw/zinc/38/99/34/402389934.db2.gz JVBKSPXEECSTNP-LBPRGKRZSA-N 2 2 305.422 2.398 10 70 DEIELP CO[C@H]1C[NH2+]C[C@H]1n1c[nH+]cc1-c1ccccc1Br ZINC000159634784 186131732 /nfs/dbraw/zinc/13/17/32/186131732.db2.gz CYUTUZDWYITEJA-KGLIPLIRSA-N 2 2 322.206 2.472 10 70 DEIELP COc1ccc([C@@H](C)[NH2+]C2CC[NH+](C)CC2)cc1NC(C)=O ZINC000161502658 402390056 /nfs/dbraw/zinc/39/00/56/402390056.db2.gz JVBKSPXEECSTNP-GFCCVEGCSA-N 2 2 305.422 2.398 10 70 DEIELP Fc1ccc(CN2CC[NH+](CCn3cc[nH+]c3)CC2)c(Cl)c1 ZINC000159724321 186137372 /nfs/dbraw/zinc/13/73/72/186137372.db2.gz HOUQTTVRHNFXHN-UHFFFAOYSA-N 2 2 322.815 2.493 10 70 DEIELP CCn1c(C)nnc1C[N@@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000160914594 402365493 /nfs/dbraw/zinc/36/54/93/402365493.db2.gz BJJYVMZEHODEAH-OAHLLOKOSA-N 2 2 314.437 2.244 10 70 DEIELP CCn1c(C)nnc1C[N@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000160914594 402365496 /nfs/dbraw/zinc/36/54/96/402365496.db2.gz BJJYVMZEHODEAH-OAHLLOKOSA-N 2 2 314.437 2.244 10 70 DEIELP COc1cc([C@H](C[NH3+])[N@H+](C)[C@@H](C)CSC)cc2c1OCO2 ZINC000159943270 197374836 /nfs/dbraw/zinc/37/48/36/197374836.db2.gz MOFLCLOYAJLOSZ-JQWIXIFHSA-N 2 2 312.435 2.107 10 70 DEIELP COc1cc([C@H](C[NH3+])[N@@H+](C)[C@@H](C)CSC)cc2c1OCO2 ZINC000159943270 197374837 /nfs/dbraw/zinc/37/48/37/197374837.db2.gz MOFLCLOYAJLOSZ-JQWIXIFHSA-N 2 2 312.435 2.107 10 70 DEIELP Brc1ccc(-c2c[nH+]cn2C[C@@H]2C[NH2+]CCO2)cc1 ZINC000159596881 186129575 /nfs/dbraw/zinc/12/95/75/186129575.db2.gz ITUXUZPOHDHJIM-ZDUSSCGKSA-N 2 2 322.206 2.301 10 70 DEIELP CC(=O)NC1CCC([NH2+][C@H](Cc2ccccc2)C[NH+](C)C)CC1 ZINC000161335230 402383362 /nfs/dbraw/zinc/38/33/62/402383362.db2.gz VLXQWNWGJSIRQI-CTWPCTMYSA-N 2 2 317.477 2.196 10 70 DEIELP Brc1ccccc1-c1c[nH+]cn1C[C@H]1C[NH2+]CCO1 ZINC000159789171 197364511 /nfs/dbraw/zinc/36/45/11/197364511.db2.gz AQIJGBHEKGTCNH-LLVKDONJSA-N 2 2 322.206 2.301 10 70 DEIELP CO[C@H]1C[NH2+]C[C@@H]1n1c[nH+]cc1-c1ccc(Br)cc1 ZINC000159508466 197358856 /nfs/dbraw/zinc/35/88/56/197358856.db2.gz NQKXMXLJQFGBCP-KBPBESRZSA-N 2 2 322.206 2.472 10 70 DEIELP Cc1nnc(C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)n1C1CC1 ZINC000160909435 402365361 /nfs/dbraw/zinc/36/53/61/402365361.db2.gz AWJWRSASMNXRGM-AWEZNQCLSA-N 2 2 312.421 2.250 10 70 DEIELP Cc1nnc(C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)n1C1CC1 ZINC000160909435 402365363 /nfs/dbraw/zinc/36/53/63/402365363.db2.gz AWJWRSASMNXRGM-AWEZNQCLSA-N 2 2 312.421 2.250 10 70 DEIELP CCC[C@H](C(=O)NCc1cccc(Cn2cc[nH+]c2)c1)[NH+](C)C ZINC000161496306 402389488 /nfs/dbraw/zinc/38/94/88/402389488.db2.gz QSMGTJAKZGGMNA-QGZVFWFLSA-N 2 2 314.433 2.278 10 70 DEIELP CCCOC(=O)[C@@H](C)[N@@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000160089958 520216510 /nfs/dbraw/zinc/21/65/10/520216510.db2.gz VCQBXSYIQPJUCO-HUUCEWRRSA-N 2 2 305.422 2.466 10 70 DEIELP CCCOC(=O)[C@@H](C)[N@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000160089958 520216517 /nfs/dbraw/zinc/21/65/17/520216517.db2.gz VCQBXSYIQPJUCO-HUUCEWRRSA-N 2 2 305.422 2.466 10 70 DEIELP CCCOC(=O)[C@H](C)[N@@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000160090076 520220657 /nfs/dbraw/zinc/22/06/57/520220657.db2.gz VCQBXSYIQPJUCO-LSDHHAIUSA-N 2 2 305.422 2.466 10 70 DEIELP CCCOC(=O)[C@H](C)[N@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000160090076 520220663 /nfs/dbraw/zinc/22/06/63/520220663.db2.gz VCQBXSYIQPJUCO-LSDHHAIUSA-N 2 2 305.422 2.466 10 70 DEIELP