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[C@@H]1CCC[N@@H+]1C)c1ccc(N2CCOCC2)c(F)c1 ZINC000154642962 402223422 /nfs/dbraw/zinc/22/34/22/402223422.db2.gz JYCZFOBUSNSOLH-HOCLYGCPSA-N 2 2 321.440 2.407 10 10 DECELP C[C@H]([NH2+]C[C@@H]1CCC[N@H+]1C)c1ccc(N2CCOCC2)c(F)c1 ZINC000154642962 402223424 /nfs/dbraw/zinc/22/34/24/402223424.db2.gz JYCZFOBUSNSOLH-HOCLYGCPSA-N 2 2 321.440 2.407 10 10 DECELP CC(=O)c1cc(F)cc(C[NH+]2CC[C@]3(CC[N@@H+](C)C3)C2)c1O ZINC000292142886 403304639 /nfs/dbraw/zinc/30/46/39/403304639.db2.gz MQEDLVUSKHTFDL-KRWDZBQOSA-N 2 2 306.381 2.262 10 10 DECELP CC(=O)c1cc(F)cc(C[NH+]2CC[C@]3(CC[N@H+](C)C3)C2)c1O ZINC000292142886 403304642 /nfs/dbraw/zinc/30/46/42/403304642.db2.gz MQEDLVUSKHTFDL-KRWDZBQOSA-N 2 2 306.381 2.262 10 10 DECELP CC(=O)c1cc(F)cc(C[N@H+]2CC[C@]3(CC[NH+](C)C3)C2)c1O ZINC000292142886 403304647 /nfs/dbraw/zinc/30/46/47/403304647.db2.gz MQEDLVUSKHTFDL-KRWDZBQOSA-N 2 2 306.381 2.262 10 10 DECELP CC(=O)c1cc(F)cc(C[N@@H+]2CC[C@]3(CC[NH+](C)C3)C2)c1O ZINC000292142886 403304650 /nfs/dbraw/zinc/30/46/50/403304650.db2.gz MQEDLVUSKHTFDL-KRWDZBQOSA-N 2 2 306.381 2.262 10 10 DECELP COc1ccc(O)c([C@H](C)[NH2+]C[C@H](C)C[NH+]2CCOCC2)c1 ZINC000185504873 286339218 /nfs/dbraw/zinc/33/92/18/286339218.db2.gz DQEJIFHDPILDKL-KBPBESRZSA-N 2 2 308.422 2.020 10 10 DECELP COc1cccc(C[NH+]2CCC([N@@H+]3CCO[C@H](C)C3)CC2)c1O ZINC000092079598 402001450 /nfs/dbraw/zinc/00/14/50/402001450.db2.gz AUZFLWCVULOSAL-CQSZACIVSA-N 2 2 320.433 2.086 10 10 DECELP COc1cccc(C[NH+]2CCC([N@H+]3CCO[C@H](C)C3)CC2)c1O ZINC000092079598 402001454 /nfs/dbraw/zinc/00/14/54/402001454.db2.gz AUZFLWCVULOSAL-CQSZACIVSA-N 2 2 320.433 2.086 10 10 DECELP C[C@H]1C[N@@H+](C2CC[NH+](Cc3cc(F)ccc3O)CC2)CCO1 ZINC000179945118 524577634 /nfs/dbraw/zinc/57/76/34/524577634.db2.gz ZAXOLAIJLXULLL-ZDUSSCGKSA-N 2 2 308.397 2.216 10 10 DECELP C[C@H]1C[N@H+](C2CC[NH+](Cc3cc(F)ccc3O)CC2)CCO1 ZINC000179945118 524577644 /nfs/dbraw/zinc/57/76/44/524577644.db2.gz ZAXOLAIJLXULLL-ZDUSSCGKSA-N 2 2 308.397 2.216 10 10 DECELP Cc1cccc(C[NH+]2CCC([N@H+]3CCO[C@@H](C)C3)CC2)c1O ZINC000179784874 402600246 /nfs/dbraw/zinc/60/02/46/402600246.db2.gz QKRAFWQTBMSULW-HNNXBMFYSA-N 2 2 304.434 2.386 10 10 DECELP Cc1cccc(C[NH+]2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)c1O ZINC000179784874 402600249 /nfs/dbraw/zinc/60/02/49/402600249.db2.gz QKRAFWQTBMSULW-HNNXBMFYSA-N 2 2 304.434 2.386 10 10 DECELP C[C@H]1C[N@@H+](C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)CCO1 ZINC000092078552 402001548 /nfs/dbraw/zinc/00/15/48/402001548.db2.gz XZARVDQRRWBBNN-INIZCTEOSA-N 2 2 317.477 2.438 10 10 DECELP C[C@H]1C[N@H+](C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)CCO1 ZINC000092078552 402001551 /nfs/dbraw/zinc/00/15/51/402001551.db2.gz XZARVDQRRWBBNN-INIZCTEOSA-N 2 2 317.477 2.438 10 10 DECELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cc2c(cc1O)OCO2 ZINC000176071863 402276242 /nfs/dbraw/zinc/27/62/42/402276242.db2.gz XLHVRSNDLHCLBS-AWEZNQCLSA-N 2 2 315.373 2.290 10 10 DECELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000176071863 402276244 /nfs/dbraw/zinc/27/62/44/402276244.db2.gz XLHVRSNDLHCLBS-AWEZNQCLSA-N 2 2 315.373 2.290 10 10 DECELP COc1ccc(O)c([C@H](C)[NH2+]C[C@@H](C)C[NH+]2CCOCC2)c1 ZINC000185504891 295168454 /nfs/dbraw/zinc/16/84/54/295168454.db2.gz DQEJIFHDPILDKL-KGLIPLIRSA-N 2 2 308.422 2.020 10 10 DECELP C[C@@H](C[NH2+][C@@H](C)c1ccc(N(C)C)cc1)C[NH+]1CCOCC1 ZINC000153166991 295972415 /nfs/dbraw/zinc/97/24/15/295972415.db2.gz HXFMOYOTFJSKNI-HOTGVXAUSA-N 2 2 305.466 2.372 10 10 DECELP Cc1ccc(O)c(C[NH+]2CCC([N@H+]3CCO[C@@H](C)C3)CC2)c1 ZINC000092079740 402001343 /nfs/dbraw/zinc/00/13/43/402001343.db2.gz AOKBIWWDNCHRGS-HNNXBMFYSA-N 2 2 304.434 2.386 10 10 DECELP Cc1ccc(O)c(C[NH+]2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)c1 ZINC000092079740 402001346 /nfs/dbraw/zinc/00/13/46/402001346.db2.gz AOKBIWWDNCHRGS-HNNXBMFYSA-N 2 2 304.434 2.386 10 10 DECELP C[C@@H]1C[N@@H+](C2CC[NH+](Cc3cc(F)ccc3O)CC2)CCO1 ZINC000179945100 402604373 /nfs/dbraw/zinc/60/43/73/402604373.db2.gz ZAXOLAIJLXULLL-CYBMUJFWSA-N 2 2 308.397 2.216 10 10 DECELP C[C@@H]1C[N@H+](C2CC[NH+](Cc3cc(F)ccc3O)CC2)CCO1 ZINC000179945100 402604376 /nfs/dbraw/zinc/60/43/76/402604376.db2.gz ZAXOLAIJLXULLL-CYBMUJFWSA-N 2 2 308.397 2.216 10 10 DECELP COc1ccc(O)c([C@@H](C)[NH2+]C[C@@H](C)C[NH+]2CCOCC2)c1 ZINC000185504931 402357301 /nfs/dbraw/zinc/35/73/01/402357301.db2.gz DQEJIFHDPILDKL-ZIAGYGMSSA-N 2 2 308.422 2.020 10 10 DECELP C[C@H](C[NH2+][C@@H](C)c1ccc(N(C)C)cc1)C[NH+]1CCOCC1 ZINC000153167058 402130845 /nfs/dbraw/zinc/13/08/45/402130845.db2.gz HXFMOYOTFJSKNI-CVEARBPZSA-N 2 2 305.466 2.372 10 10 DECELP [NH3+]CC[C@H]([NH3+])c1cc(Br)cc(Br)c1O ZINC000306871885 356406272 /nfs/dbraw/zinc/40/62/72/356406272.db2.gz YOTARVQATNCVSV-QMMMGPOBSA-N 2 2 324.016 2.266 10 10 DECELP C[C@H](C[NH2+][C@H](C)c1ccc(N(C)C)cc1)C[NH+]1CCOCC1 ZINC000153167262 402130918 /nfs/dbraw/zinc/13/09/18/402130918.db2.gz HXFMOYOTFJSKNI-HZPDHXFCSA-N 2 2 305.466 2.372 10 10 DECELP C[C@@H]([NH2+]C[C@@H]1CCC[N@@H+]1C)c1ccc(N2CCOCC2)c(F)c1 ZINC000154643077 402223433 /nfs/dbraw/zinc/22/34/33/402223433.db2.gz JYCZFOBUSNSOLH-ZBFHGGJFSA-N 2 2 321.440 2.407 10 10 DECELP C[C@@H]([NH2+]C[C@@H]1CCC[N@H+]1C)c1ccc(N2CCOCC2)c(F)c1 ZINC000154643077 402223435 /nfs/dbraw/zinc/22/34/35/402223435.db2.gz JYCZFOBUSNSOLH-ZBFHGGJFSA-N 2 2 321.440 2.407 10 10 DECELP Oc1cc2c(cc1C[NH+]1CCC([NH+]3CCCC3)CC1)OCO2 ZINC000151676844 402049429 /nfs/dbraw/zinc/04/94/29/402049429.db2.gz WBFOWZXPCNBBCD-UHFFFAOYSA-N 2 2 304.390 2.181 10 10 DECELP COc1cccc(C[NH+]2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)c1O ZINC000092079599 402001312 /nfs/dbraw/zinc/00/13/12/402001312.db2.gz AUZFLWCVULOSAL-AWEZNQCLSA-N 2 2 320.433 2.086 10 10 DECELP COc1cccc(C[NH+]2CCC([N@H+]3CCO[C@@H](C)C3)CC2)c1O ZINC000092079599 402001315 /nfs/dbraw/zinc/00/13/15/402001315.db2.gz AUZFLWCVULOSAL-AWEZNQCLSA-N 2 2 320.433 2.086 10 10 DECELP COc1ccc(O)c(C[NH+]2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)c1 ZINC000179785100 402600091 /nfs/dbraw/zinc/60/00/91/402600091.db2.gz XFAZZSJWAANSBS-AWEZNQCLSA-N 2 2 320.433 2.086 10 10 DECELP COc1ccc(O)c(C[NH+]2CCC([N@H+]3CCO[C@@H](C)C3)CC2)c1 ZINC000179785100 402600093 /nfs/dbraw/zinc/60/00/93/402600093.db2.gz XFAZZSJWAANSBS-AWEZNQCLSA-N 2 2 320.433 2.086 10 10 DECELP C[N@H+](Cc1ccccc1O)C1CC[NH+](CCn2cccn2)CC1 ZINC000179572071 402595226 /nfs/dbraw/zinc/59/52/26/402595226.db2.gz BXEDYWZOPUSDPI-UHFFFAOYSA-N 2 2 314.433 2.185 10 10 DECELP C[N@@H+](Cc1ccccc1O)C1CC[NH+](CCn2cccn2)CC1 ZINC000179572071 402595231 /nfs/dbraw/zinc/59/52/31/402595231.db2.gz BXEDYWZOPUSDPI-UHFFFAOYSA-N 2 2 314.433 2.185 10 10 DECELP COc1ccc(O)c([C@@H](C)[NH2+]C[C@H](C)C[NH+]2CCOCC2)c1 ZINC000185504908 402357331 /nfs/dbraw/zinc/35/73/31/402357331.db2.gz DQEJIFHDPILDKL-UONOGXRCSA-N 2 2 308.422 2.020 10 10 DECELP Cc1cccc(C[NH+]2CCC([N@H+]3CCO[C@H](C)C3)CC2)c1O ZINC000179784858 402600286 /nfs/dbraw/zinc/60/02/86/402600286.db2.gz QKRAFWQTBMSULW-OAHLLOKOSA-N 2 2 304.434 2.386 10 10 DECELP Cc1cccc(C[NH+]2CCC([N@@H+]3CCO[C@H](C)C3)CC2)c1O ZINC000179784858 402600289 /nfs/dbraw/zinc/60/02/89/402600289.db2.gz QKRAFWQTBMSULW-OAHLLOKOSA-N 2 2 304.434 2.386 10 10 DECELP CC[NH+]1CCN(c2ccc(C[NH2+]Cc3cocn3)cc2F)CC1 ZINC000192309944 402721958 /nfs/dbraw/zinc/72/19/58/402721958.db2.gz YTWMSWOLVMVKDN-UHFFFAOYSA-N 2 2 318.396 2.245 10 10 DECELP C[C@@H]([NH2+]C[C@H](C)C[NH+]1CCOCC1)c1ccc(N(C)C)cc1 ZINC000153167153 402130763 /nfs/dbraw/zinc/13/07/63/402130763.db2.gz HXFMOYOTFJSKNI-JKSUJKDBSA-N 2 2 305.466 2.372 10 10 DECELP C[C@H]([NH2+]C[C@@H]1CCC[N@@H+]1C)c1ccc(N2CCOCC2)cc1 ZINC000154506440 402215760 /nfs/dbraw/zinc/21/57/60/402215760.db2.gz IMJCFDLGXGKTCQ-YJBOKZPZSA-N 2 2 303.450 2.268 10 10 DECELP C[C@H]([NH2+]C[C@@H]1CCC[N@H+]1C)c1ccc(N2CCOCC2)cc1 ZINC000154506440 402215763 /nfs/dbraw/zinc/21/57/63/402215763.db2.gz IMJCFDLGXGKTCQ-YJBOKZPZSA-N 2 2 303.450 2.268 10 10 DECELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cc2c(cc1O)OCO2 ZINC000176071879 402276382 /nfs/dbraw/zinc/27/63/82/402276382.db2.gz XLHVRSNDLHCLBS-CQSZACIVSA-N 2 2 315.373 2.290 10 10 DECELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000176071879 402276383 /nfs/dbraw/zinc/27/63/83/402276383.db2.gz XLHVRSNDLHCLBS-CQSZACIVSA-N 2 2 315.373 2.290 10 10 DECELP CC(=O)c1cc(F)cc(C[NH+]2CC[C@@]3(CC[N@@H+](C)C3)C2)c1O ZINC000292142891 403304923 /nfs/dbraw/zinc/30/49/23/403304923.db2.gz MQEDLVUSKHTFDL-QGZVFWFLSA-N 2 2 306.381 2.262 10 10 DECELP CC(=O)c1cc(F)cc(C[NH+]2CC[C@@]3(CC[N@H+](C)C3)C2)c1O ZINC000292142891 403304924 /nfs/dbraw/zinc/30/49/24/403304924.db2.gz MQEDLVUSKHTFDL-QGZVFWFLSA-N 2 2 306.381 2.262 10 10 DECELP CC(=O)c1cc(F)cc(C[N@H+]2CC[C@@]3(CC[NH+](C)C3)C2)c1O ZINC000292142891 403304928 /nfs/dbraw/zinc/30/49/28/403304928.db2.gz MQEDLVUSKHTFDL-QGZVFWFLSA-N 2 2 306.381 2.262 10 10 DECELP CC(=O)c1cc(F)cc(C[N@@H+]2CC[C@@]3(CC[NH+](C)C3)C2)c1O ZINC000292142891 403304930 /nfs/dbraw/zinc/30/49/30/403304930.db2.gz MQEDLVUSKHTFDL-QGZVFWFLSA-N 2 2 306.381 2.262 10 10 DECELP Cc1ccc(O)c(C[NH+]2CCC([N@H+]3CCO[C@H](C)C3)CC2)c1 ZINC000092079739 402001372 /nfs/dbraw/zinc/00/13/72/402001372.db2.gz AOKBIWWDNCHRGS-OAHLLOKOSA-N 2 2 304.434 2.386 10 10 DECELP Cc1ccc(O)c(C[NH+]2CCC([N@@H+]3CCO[C@H](C)C3)CC2)c1 ZINC000092079739 402001375 /nfs/dbraw/zinc/00/13/75/402001375.db2.gz AOKBIWWDNCHRGS-OAHLLOKOSA-N 2 2 304.434 2.386 10 10 DECELP CC(=O)c1cc(Cl)cc(C[NH+]2C[C@H]3C[N@H+](C)C[C@H]3C2)c1O ZINC000193636870 527208253 /nfs/dbraw/zinc/20/82/53/527208253.db2.gz XOLMNQJSJBZACY-BETUJISGSA-N 2 2 308.809 2.242 10 10 DECELP CC(=O)c1cc(Cl)cc(C[NH+]2C[C@H]3C[N@@H+](C)C[C@H]3C2)c1O ZINC000193636870 527208258 /nfs/dbraw/zinc/20/82/58/527208258.db2.gz XOLMNQJSJBZACY-BETUJISGSA-N 2 2 308.809 2.242 10 10 DECELP CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@H]3C[NH+](C)C[C@H]3C2)c1O ZINC000193636870 527208262 /nfs/dbraw/zinc/20/82/62/527208262.db2.gz XOLMNQJSJBZACY-BETUJISGSA-N 2 2 308.809 2.242 10 10 DECELP CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@H]3C[NH+](C)C[C@H]3C2)c1O ZINC000193636870 527208268 /nfs/dbraw/zinc/20/82/68/527208268.db2.gz XOLMNQJSJBZACY-BETUJISGSA-N 2 2 308.809 2.242 10 10 DECELP C[C@@H]1C[N@@H+](C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)CCO1 ZINC000092078550 402001882 /nfs/dbraw/zinc/00/18/82/402001882.db2.gz XZARVDQRRWBBNN-MRXNPFEDSA-N 2 2 317.477 2.438 10 10 DECELP C[C@@H]1C[N@H+](C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)CCO1 ZINC000092078550 402001884 /nfs/dbraw/zinc/00/18/84/402001884.db2.gz XZARVDQRRWBBNN-MRXNPFEDSA-N 2 2 317.477 2.438 10 10 DECELP C[C@]12C[NH2+]C[C@H]1C[N@H+](Cc1cc(Br)ccc1O)C2 ZINC000703566282 1086524878 /nfs/dbraw/zinc/52/48/78/1086524878.db2.gz YBXRLVPYAMVVFM-SMDDNHRTSA-N 2 2 311.223 2.196 10 10 DECELP C[C@]12C[NH2+]C[C@H]1C[N@@H+](Cc1cc(Br)ccc1O)C2 ZINC000703566282 1086524882 /nfs/dbraw/zinc/52/48/82/1086524882.db2.gz YBXRLVPYAMVVFM-SMDDNHRTSA-N 2 2 311.223 2.196 10 10 DECELP COc1ccc(O)c(C[NH+]2CCC([N@@H+]3CCO[C@H](C)C3)CC2)c1 ZINC000179785086 402600115 /nfs/dbraw/zinc/60/01/15/402600115.db2.gz XFAZZSJWAANSBS-CQSZACIVSA-N 2 2 320.433 2.086 10 10 DECELP COc1ccc(O)c(C[NH+]2CCC([N@H+]3CCO[C@H](C)C3)CC2)c1 ZINC000179785086 402600117 /nfs/dbraw/zinc/60/01/17/402600117.db2.gz XFAZZSJWAANSBS-CQSZACIVSA-N 2 2 320.433 2.086 10 10 DECELP C[C@@H]([NH2+]C[C@@H]1CCC[N@@H+]1C)c1ccc(N2CCOCC2)cc1 ZINC000154506552 402215835 /nfs/dbraw/zinc/21/58/35/402215835.db2.gz IMJCFDLGXGKTCQ-QAPCUYQASA-N 2 2 303.450 2.268 10 10 DECELP C[C@@H]([NH2+]C[C@@H]1CCC[N@H+]1C)c1ccc(N2CCOCC2)cc1 ZINC000154506552 402215837 /nfs/dbraw/zinc/21/58/37/402215837.db2.gz IMJCFDLGXGKTCQ-QAPCUYQASA-N 2 2 303.450 2.268 10 10 DECELP