smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN1CC(=O)N[C@H]1c1cc(Cl)cc(Cl)c1O ZINC000077475436 398905446 /nfs/dbraw/zinc/90/54/46/398905446.db2.gz ALCCYFMOVWJTEA-CYBMUJFWSA-N 0 2 303.189 2.930 20 10 DFCDLN [O-]c1c(Cl)cc(Cl)cc1C[N@@H+]1CCO[C@]2(CCOC2)C1 ZINC000187535074 426670127 /nfs/dbraw/zinc/67/01/27/426670127.db2.gz KGJCUNKGQGQXJJ-CQSZACIVSA-N 0 2 318.200 2.690 20 10 DFCDLN [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1CCO[C@]2(CCOC2)C1 ZINC000187535074 426670130 /nfs/dbraw/zinc/67/01/30/426670130.db2.gz KGJCUNKGQGQXJJ-CQSZACIVSA-N 0 2 318.200 2.690 20 10 DFCDLN O=C(NCc1c(O)ccc2c1CCCC2)[C@@H](F)C(F)(F)F ZINC000290698902 426822296 /nfs/dbraw/zinc/82/22/96/426822296.db2.gz DCJKTYPAPZVKNY-GFCCVEGCSA-N 0 2 305.271 2.788 20 10 DFCDLN O=C(NCc1c(O)ccc2c1CCCC2)C(F)C(F)(F)F ZINC000290698902 426822303 /nfs/dbraw/zinc/82/23/03/426822303.db2.gz DCJKTYPAPZVKNY-GFCCVEGCSA-N 0 2 305.271 2.788 20 10 DFCDLN Cc1cc(C(=O)C[N@H+](C)CC(=O)[O-])c(C)n1-c1ccc(C)cc1 ZINC000263572860 427523014 /nfs/dbraw/zinc/52/30/14/427523014.db2.gz LNRSDBVSDUMEEL-UHFFFAOYSA-N 0 2 314.385 2.602 20 10 DFCDLN Cc1cc(C(=O)C[N@@H+](C)CC(=O)[O-])c(C)n1-c1ccc(C)cc1 ZINC000263572860 427523018 /nfs/dbraw/zinc/52/30/18/427523018.db2.gz LNRSDBVSDUMEEL-UHFFFAOYSA-N 0 2 314.385 2.602 20 10 DFCDLN C[C@H]1c2nncn2CCN1Cc1cc(Cl)cc(Cl)c1O ZINC000276838065 300718107 /nfs/dbraw/zinc/71/81/07/300718107.db2.gz RZQIOMZRUCJLBL-QMMMGPOBSA-N 0 2 313.188 2.867 20 10 DFCDLN Cc1cc(F)cc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000533204650 301190910 /nfs/dbraw/zinc/19/09/10/301190910.db2.gz DRMZXSHICXCCOP-UHFFFAOYSA-N 0 2 323.374 2.940 20 10 DFCDLN COCC[C@@H]1COCCN1Cc1cc(Cl)cc(Cl)c1O ZINC000291348163 426882779 /nfs/dbraw/zinc/88/27/79/426882779.db2.gz WWDCEJWTSPFESQ-GFCCVEGCSA-N 0 2 320.216 2.936 20 10 DFCDLN C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CC[S@](=O)C1 ZINC000277562919 297030138 /nfs/dbraw/zinc/03/01/38/297030138.db2.gz RZADHCAJVFKNLO-HOGDKLEQSA-N 0 2 322.257 2.899 20 10 DFCDLN CCc1cc(O)ccc1NS(=O)(=O)c1sc(C)nc1C ZINC000189428447 523829992 /nfs/dbraw/zinc/82/99/92/523829992.db2.gz JXDWYQDBXOCVFC-UHFFFAOYSA-N 0 2 312.416 2.829 20 10 DFCDLN OC[C@@H]1CC(F)(F)CN1Cc1cc(Cl)cc(Cl)c1O ZINC000364847599 527587104 /nfs/dbraw/zinc/58/71/04/527587104.db2.gz XRXAXLGWLLZNJT-VIFPVBQESA-N 0 2 312.143 2.901 20 10 DFCDLN Cc1ncc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2C)s1 ZINC000274790400 130262019 /nfs/dbraw/zinc/26/20/19/130262019.db2.gz MHNVDVUXGZTNCG-UHFFFAOYSA-N 0 2 312.416 2.883 20 10 DFCDLN O=C([O-])c1ccc[nH+]c1N1CC=C(c2c[nH]c3ncccc23)CC1 ZINC000643846928 430637249 /nfs/dbraw/zinc/63/72/49/430637249.db2.gz JJCYAKYQDCANCL-UHFFFAOYSA-N 0 2 320.352 2.950 20 10 DFCDLN C[C@H]1C[NH+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H](C)O1 ZINC000127004536 300269423 /nfs/dbraw/zinc/26/94/23/300269423.db2.gz BLUDGNIGQYURAT-IUCAKERBSA-N 0 2 300.742 2.563 20 10 DFCDLN COc1cc(Cl)cc(C[N@@H+]2CC[C@@H](C[NH+]3CCCC3)C2)c1O ZINC000184697723 337199880 /nfs/dbraw/zinc/19/98/80/337199880.db2.gz JEQMFMPPABASHY-ZDUSSCGKSA-N 0 2 324.852 2.972 20 10 DFCDLN CC(=O)c1cc(F)cc(C[NH+]2CC[C@@H]3[C@@H](CCC[N@H+]3C)C2)c1O ZINC000247882192 341370975 /nfs/dbraw/zinc/37/09/75/341370975.db2.gz BZFXTLZLVUWSMC-SUMWQHHRSA-N 0 2 320.408 2.650 20 10 DFCDLN O=C([O-])NCC1CC[NH+](Cc2cc(Cl)cc(F)c2O)CC1 ZINC000834224741 605990564 /nfs/dbraw/zinc/99/05/64/605990564.db2.gz KJITWHLODZJFQS-UHFFFAOYSA-N 0 2 316.760 2.664 20 10 DFCDLN CCOc1ccc(O)c(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)c1 ZINC000121270841 426330236 /nfs/dbraw/zinc/33/02/36/426330236.db2.gz NZUPOLAZZWBOMI-ZDUSSCGKSA-N 0 2 301.390 2.894 20 10 DFCDLN CCOc1ccc(O)c(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)c1 ZINC000121270841 426330239 /nfs/dbraw/zinc/33/02/39/426330239.db2.gz NZUPOLAZZWBOMI-ZDUSSCGKSA-N 0 2 301.390 2.894 20 10 DFCDLN Cn1cc([C@]2(C)C[N@H+](Cc3c(O)cccc3Cl)CCO2)cn1 ZINC000271265111 427472838 /nfs/dbraw/zinc/47/28/38/427472838.db2.gz IBOZMNGHECILOY-INIZCTEOSA-N 0 2 321.808 2.527 20 10 DFCDLN Cc1nnc2n1CCN(Cc1cc(Cl)cc(Cl)c1O)C2 ZINC000371377264 336901990 /nfs/dbraw/zinc/90/19/90/336901990.db2.gz BXPYJUDUKKCJKQ-UHFFFAOYSA-N 0 2 313.188 2.615 20 10 DFCDLN Cc1ccc([C@H](C)[NH2+]C[C@@H]2C[N@@H+]3CCCC[C@H]3CO2)c(O)c1C ZINC000375242464 337006497 /nfs/dbraw/zinc/00/64/97/337006497.db2.gz OJOFTUMWFRVWDM-YESZJQIVSA-N 0 2 318.461 2.913 20 10 DFCDLN C[C@@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H](C)O1 ZINC000127004308 524982771 /nfs/dbraw/zinc/98/27/71/524982771.db2.gz BLUDGNIGQYURAT-DTORHVGOSA-N 0 2 300.742 2.563 20 10 DFCDLN C[C@@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H](C)O1 ZINC000127004308 524982780 /nfs/dbraw/zinc/98/27/80/524982780.db2.gz BLUDGNIGQYURAT-DTORHVGOSA-N 0 2 300.742 2.563 20 10 DFCDLN O=C([O-])N1CCC([N@H+](Cc2cccc(F)c2O)C2CC2)CC1 ZINC000834085420 605563099 /nfs/dbraw/zinc/56/30/99/605563099.db2.gz SECHDPAVSBSTPH-UHFFFAOYSA-N 0 2 308.353 2.638 20 10 DFCDLN O=C([O-])N1CCC([N@@H+](Cc2cccc(F)c2O)C2CC2)CC1 ZINC000834085420 605563100 /nfs/dbraw/zinc/56/31/00/605563100.db2.gz SECHDPAVSBSTPH-UHFFFAOYSA-N 0 2 308.353 2.638 20 10 DFCDLN [O-]c1c(Cl)cc(Cl)cc1C[N@@H+]1CCO[C@@]2(CCOC2)C1 ZINC000187535098 426670245 /nfs/dbraw/zinc/67/02/45/426670245.db2.gz KGJCUNKGQGQXJJ-AWEZNQCLSA-N 0 2 318.200 2.690 20 10 DFCDLN [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1CCO[C@@]2(CCOC2)C1 ZINC000187535098 426670248 /nfs/dbraw/zinc/67/02/48/426670248.db2.gz KGJCUNKGQGQXJJ-AWEZNQCLSA-N 0 2 318.200 2.690 20 10 DFCDLN COCC[C@H]1COCCN1Cc1cc(Cl)cc(Cl)c1O ZINC000291348165 426883860 /nfs/dbraw/zinc/88/38/60/426883860.db2.gz WWDCEJWTSPFESQ-LBPRGKRZSA-N 0 2 320.216 2.936 20 10 DFCDLN COc1cc(Cl)cc(C[N@H+](C)[C@@H]2CC[NH+](C)[C@@H](C)C2)c1O ZINC000184698449 427519960 /nfs/dbraw/zinc/51/99/60/427519960.db2.gz IYDYHHQKHGMCBL-SMDDNHRTSA-N 0 2 312.841 2.969 20 10 DFCDLN COc1cc(Cl)cc(C[N@@H+](C)[C@@H]2CC[NH+](C)[C@@H](C)C2)c1O ZINC000184698449 427519966 /nfs/dbraw/zinc/51/99/66/427519966.db2.gz IYDYHHQKHGMCBL-SMDDNHRTSA-N 0 2 312.841 2.969 20 10 DFCDLN COc1ccc(O)c([C@H](C)[NH2+]CCCNc2cccc[nH+]2)c1 ZINC000185659597 427685797 /nfs/dbraw/zinc/68/57/97/427685797.db2.gz ABIKJDGHIBNVRR-ZDUSSCGKSA-N 0 2 301.390 2.949 20 10 DFCDLN O=C(C=Cc1c[nH]c[nH+]1)N(CC[NH+]1CCCC1)c1ccccc1 ZINC000492871290 429634805 /nfs/dbraw/zinc/63/48/05/429634805.db2.gz XFLZSWUUNBLNHE-HJWRWDBZSA-N 0 2 310.401 2.552 20 10 DFCDLN CCOC[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CCO1 ZINC000529666412 430047678 /nfs/dbraw/zinc/04/76/78/430047678.db2.gz KZWAVRXCOZIPEJ-LBPRGKRZSA-N 0 2 320.216 2.936 20 10 DFCDLN CCc1c(NC(=O)c2cccc(O)c2O)[nH]nc1-c1ccncc1 ZINC000192991006 337308725 /nfs/dbraw/zinc/30/87/25/337308725.db2.gz RIOZBLWFWKSNPF-UHFFFAOYSA-N 0 2 324.340 2.698 20 10 DFCDLN COC(=O)[C@]1(F)CCN(Cc2cc(Cl)cc(Cl)c2O)C1 ZINC000093887810 398650051 /nfs/dbraw/zinc/65/00/51/398650051.db2.gz AMETUMFNQDOQOV-ZDUSSCGKSA-N 0 2 322.163 2.786 20 10 DFCDLN CC[C@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000125537644 425977575 /nfs/dbraw/zinc/97/75/75/425977575.db2.gz GCFQTLSKGWYLHK-NSHDSACASA-N 0 2 300.742 2.565 20 10 DFCDLN CC[C@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000125537644 425977578 /nfs/dbraw/zinc/97/75/78/425977578.db2.gz GCFQTLSKGWYLHK-NSHDSACASA-N 0 2 300.742 2.565 20 10 DFCDLN O=C(C=Cc1ccc(O)c(O)c1)Nc1cccc(-c2nnc[nH]2)c1 ZINC000371559602 428395588 /nfs/dbraw/zinc/39/55/88/428395588.db2.gz JUFUIOAEWLAGCW-FNORWQNLSA-N 0 2 322.324 2.535 20 10 DFCDLN CN(C)c1ccc(C2=CCN(C(=O)[C@@H](F)C(F)(F)F)C2)cc1 ZINC000368186549 429806135 /nfs/dbraw/zinc/80/61/35/429806135.db2.gz TVVBQBRIXOGEKR-CYBMUJFWSA-N 0 2 316.298 2.879 20 10 DFCDLN CN(C)c1ccc(C2=CCN(C(=O)C(F)C(F)(F)F)C2)cc1 ZINC000368186549 429806138 /nfs/dbraw/zinc/80/61/38/429806138.db2.gz TVVBQBRIXOGEKR-CYBMUJFWSA-N 0 2 316.298 2.879 20 10 DFCDLN C[C@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CC[S@](=O)C1 ZINC000277562921 300269405 /nfs/dbraw/zinc/26/94/05/300269405.db2.gz RZADHCAJVFKNLO-UGZDLDLSSA-N 0 2 322.257 2.899 20 10 DFCDLN O=C([O-])C[C@H]1CCC[N@@H+](Cc2cc(Cl)cc(F)c2O)C1 ZINC000821515083 598183108 /nfs/dbraw/zinc/18/31/08/598183108.db2.gz DGRHHVFDCAQRDV-SECBINFHSA-N 0 2 301.745 2.871 20 10 DFCDLN O=C([O-])C[C@H]1CCC[N@H+](Cc2cc(Cl)cc(F)c2O)C1 ZINC000821515083 598183109 /nfs/dbraw/zinc/18/31/09/598183109.db2.gz DGRHHVFDCAQRDV-SECBINFHSA-N 0 2 301.745 2.871 20 10 DFCDLN O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1cccc(Cl)c1O ZINC000821541183 598193685 /nfs/dbraw/zinc/19/36/85/598193685.db2.gz JGTYKGHNZMBRPQ-AWEZNQCLSA-N 0 2 305.761 2.831 20 10 DFCDLN CC[C@@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000125537445 425977193 /nfs/dbraw/zinc/97/71/93/425977193.db2.gz GCFQTLSKGWYLHK-LLVKDONJSA-N 0 2 300.742 2.565 20 10 DFCDLN CC[C@@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000125537445 425977195 /nfs/dbraw/zinc/97/71/95/425977195.db2.gz GCFQTLSKGWYLHK-LLVKDONJSA-N 0 2 300.742 2.565 20 10 DFCDLN COc1cc(Cl)cc(C[N@@H+]2CC[C@@H]3CC[NH+](C)C[C@H]32)c1O ZINC000273699575 426710300 /nfs/dbraw/zinc/71/03/00/426710300.db2.gz CZKHZHSHBMJERQ-SMDDNHRTSA-N 0 2 310.825 2.580 20 10 DFCDLN COc1cc(Cl)cc(C[N@H+]2CC[C@@H]3CC[NH+](C)C[C@H]32)c1O ZINC000273699575 426710302 /nfs/dbraw/zinc/71/03/02/426710302.db2.gz CZKHZHSHBMJERQ-SMDDNHRTSA-N 0 2 310.825 2.580 20 10 DFCDLN Cc1nc([C@@H]2CCC[N@H+](Cc3c(O)cccc3Cl)C2)n[nH]1 ZINC000271332297 427497423 /nfs/dbraw/zinc/49/74/23/427497423.db2.gz NHFORFUWJGMRNP-LLVKDONJSA-N 0 2 306.797 2.852 20 10 DFCDLN Cc1nc([C@@H]2CCC[N@@H+](Cc3c(O)cccc3Cl)C2)n[nH]1 ZINC000271332297 427497426 /nfs/dbraw/zinc/49/74/26/427497426.db2.gz NHFORFUWJGMRNP-LLVKDONJSA-N 0 2 306.797 2.852 20 10 DFCDLN O=C1OCC[C@]12CCCN2Cc1cc(Cl)cc(Cl)c1O ZINC000190030896 337284901 /nfs/dbraw/zinc/28/49/01/337284901.db2.gz IYJDVWRQKFOVOC-CQSZACIVSA-N 0 2 316.184 2.981 20 10 DFCDLN O=C([O-])C[C@@H]1CCC[N@@H+](Cc2cc(Cl)cc(F)c2O)C1 ZINC000821515084 598183085 /nfs/dbraw/zinc/18/30/85/598183085.db2.gz DGRHHVFDCAQRDV-VIFPVBQESA-N 0 2 301.745 2.871 20 10 DFCDLN O=C([O-])C[C@@H]1CCC[N@H+](Cc2cc(Cl)cc(F)c2O)C1 ZINC000821515084 598183086 /nfs/dbraw/zinc/18/30/86/598183086.db2.gz 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ZINC000121270985 426330469 /nfs/dbraw/zinc/33/04/69/426330469.db2.gz NZUPOLAZZWBOMI-CYBMUJFWSA-N 0 2 301.390 2.894 20 10 DFCDLN Oc1c(Cl)cc(Cl)cc1CN1CCOC[C@]12CCOC2 ZINC000195018437 426499150 /nfs/dbraw/zinc/49/91/50/426499150.db2.gz BSCDWYANWJFLHT-CQSZACIVSA-N 0 2 318.200 2.690 20 10 DFCDLN Cn1cc([C@@]2(C)C[N@H+](Cc3c(O)cccc3Cl)CCO2)cn1 ZINC000271265112 427474059 /nfs/dbraw/zinc/47/40/59/427474059.db2.gz IBOZMNGHECILOY-MRXNPFEDSA-N 0 2 321.808 2.527 20 10 DFCDLN O=C(C=Cc1c[nH]c[nH+]1)N(CC[NH+]1CCCC1)c1ccccc1 ZINC000492871289 429634671 /nfs/dbraw/zinc/63/46/71/429634671.db2.gz XFLZSWUUNBLNHE-CMDGGOBGSA-N 0 2 310.401 2.552 20 10 DFCDLN C[C@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CC[S@@](=O)C1 ZINC000277562923 300269344 /nfs/dbraw/zinc/26/93/44/300269344.db2.gz RZADHCAJVFKNLO-ZRNGKTOUSA-N 0 2 322.257 2.899 20 10 DFCDLN O=[N+]([O-])c1ccc(O)c(CNc2ccc(-c3cncnc3)cn2)c1 ZINC000373999870 336978852 /nfs/dbraw/zinc/97/88/52/336978852.db2.gz URJLHRCBHUPUMY-UHFFFAOYSA-N 0 2 323.312 2.765 20 10 DFCDLN 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