smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@H+]1CCCC[C@H]1CNC(=O)NCCO ZINC000160987153 350709233 /nfs/dbraw/zinc/70/92/33/350709233.db2.gz ZHTLVOIDQNXGOC-LBPRGKRZSA-N 1 1 257.378 0.788 20 70 CCIDMO COCC[N@@H+](C)CCCNC(=O)NCc1ncccc1F ZINC000159637815 350683738 /nfs/dbraw/zinc/68/37/38/350683738.db2.gz AZNNMFSLKDUUKM-UHFFFAOYSA-N 1 1 298.362 0.988 20 70 CCIDMO O=C([C@H]1CCC[N@@H+](CCn2ccnc2)C1)N1CCOCC1 ZINC000159719747 350686331 /nfs/dbraw/zinc/68/63/31/350686331.db2.gz LBEVIBWLFCSEAK-AWEZNQCLSA-N 1 1 292.383 0.454 20 70 CCIDMO COCCCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](C(=O)OC)C1 ZINC000218045197 351953087 /nfs/dbraw/zinc/95/30/87/351953087.db2.gz CSFDRUSTVDBGSJ-NWDGAFQWSA-N 1 1 286.372 0.413 20 70 CCIDMO O=C(CCNC(=O)[C@H]1CSC[NH2+]1)Nc1ccccc1 ZINC000160022056 389377712 /nfs/dbraw/zinc/37/77/12/389377712.db2.gz QPHBVWYOVPJXRV-LLVKDONJSA-N 1 1 279.365 0.794 20 70 CCIDMO C[C@H](CO)CNC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000160466272 389390064 /nfs/dbraw/zinc/39/00/64/389390064.db2.gz WFJRAWOATXAPGP-ZFWWWQNUSA-N 1 1 292.379 0.632 20 70 CCIDMO C[C@H](CO)CNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000160466272 389390070 /nfs/dbraw/zinc/39/00/70/389390070.db2.gz WFJRAWOATXAPGP-ZFWWWQNUSA-N 1 1 292.379 0.632 20 70 CCIDMO C[C@]1(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CCC[NH2+]C1 ZINC000160577646 389393328 /nfs/dbraw/zinc/39/33/28/389393328.db2.gz OGEJNOKRGABVRB-SCRDCRAPSA-N 1 1 251.374 0.729 20 70 CCIDMO O=C(NC[C@@H](O)C[NH+]1CCCCC1)c1[nH]nc2c1CCC2 ZINC000160692801 389396547 /nfs/dbraw/zinc/39/65/47/389396547.db2.gz LBXOHFNCIUUKHI-LLVKDONJSA-N 1 1 292.383 0.475 20 70 CCIDMO CC[C@](C)(O)CN1CCC([N@H+](C)CCCO)CC1 ZINC000161125636 281290446 /nfs/dbraw/zinc/29/04/46/281290446.db2.gz AWOGCDRFPXODRL-AWEZNQCLSA-N 1 1 258.406 0.926 20 70 CCIDMO CC[C@](C)(O)CN1CCC([N@@H+](C)CCCO)CC1 ZINC000161125636 281290448 /nfs/dbraw/zinc/29/04/48/281290448.db2.gz AWOGCDRFPXODRL-AWEZNQCLSA-N 1 1 258.406 0.926 20 70 CCIDMO C[C@@H]1C[N@@H+](C)[C@H](C)C[C@H]1NCC(=O)NCC(F)(F)F ZINC000160562627 350702966 /nfs/dbraw/zinc/70/29/66/350702966.db2.gz DLQLIWYFNZJNJZ-OPRDCNLKSA-N 1 1 281.322 0.983 20 70 CCIDMO CC[C@@H](CO)NC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC000160697846 350705233 /nfs/dbraw/zinc/70/52/33/350705233.db2.gz DLAPXMDTEZSLJF-RYUDHWBXSA-N 1 1 255.362 0.541 20 70 CCIDMO O=C(N[C@@H]1CC[N@@H+](CC2CC2)C1)N1CCC[C@H]1CO ZINC000160745461 350706473 /nfs/dbraw/zinc/70/64/73/350706473.db2.gz YPWZHGHGLCKESW-OLZOCXBDSA-N 1 1 267.373 0.637 20 70 CCIDMO CC(C)NC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160839480 350707565 /nfs/dbraw/zinc/70/75/65/350707565.db2.gz MZBGCWUBNVINHT-KOLCDFICSA-N 1 1 271.361 0.312 20 70 CCIDMO COC(=O)Cn1cc(CC[N@@H+](C)C[C@H]2CCC[C@@H]2O)nn1 ZINC000159566075 350681638 /nfs/dbraw/zinc/68/16/38/350681638.db2.gz IVHJIBGKQKABAG-YPMHNXCESA-N 1 1 296.371 0.086 20 70 CCIDMO CCOC(=O)c1ccc(CNC(=O)[C@@H]2CSC[NH2+]2)o1 ZINC000159574030 350682001 /nfs/dbraw/zinc/68/20/01/350682001.db2.gz QEBCDLXEXMRSDT-VIFPVBQESA-N 1 1 284.337 0.735 20 70 CCIDMO C[C@H]1CC[C@H](C(N)=O)C[N@H+]1Cc1ccc(CO)o1 ZINC000159610751 350683079 /nfs/dbraw/zinc/68/30/79/350683079.db2.gz NEICJIROLOVCRV-UWVGGRQHSA-N 1 1 252.314 0.858 20 70 CCIDMO CC[N@@H+](C)CCNC(=O)NCCCC(=O)OC(C)C ZINC000159589125 350683247 /nfs/dbraw/zinc/68/32/47/350683247.db2.gz IHOBCZOJJDNCNN-UHFFFAOYSA-N 1 1 273.377 0.969 20 70 CCIDMO COC(=O)c1cc(C[N@H+]2C[C@H](C(N)=O)CC[C@H]2C)c[nH]1 ZINC000159648841 350683748 /nfs/dbraw/zinc/68/37/48/350683748.db2.gz KIXXMCVQEDEGLM-MWLCHTKSSA-N 1 1 279.340 0.887 20 70 CCIDMO C[N@@H+](CCCN1C(=O)NC(C)(C)C1=O)C[C@H]1CCC[C@@H]1O ZINC000159643257 350684068 /nfs/dbraw/zinc/68/40/68/350684068.db2.gz OJOJKXCYSQSXCQ-NEPJUHHUSA-N 1 1 297.399 0.800 20 70 CCIDMO CS[C@@H](C)CNC(=O)N[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000159857051 350690523 /nfs/dbraw/zinc/69/05/23/350690523.db2.gz JHPLCBHGSQEXGE-RYUDHWBXSA-N 1 1 288.461 0.673 20 70 CCIDMO CN1CCN(c2cc(C(=O)NCC(C)(C)[NH3+])ccn2)CC1 ZINC000160097284 350695269 /nfs/dbraw/zinc/69/52/69/350695269.db2.gz GIIARFGEVUSTDL-UHFFFAOYSA-N 1 1 291.399 0.301 20 70 CCIDMO CN1C[C@H]([NH2+][C@H](C(N)=O)c2ccc(F)cc2)CCC1=O ZINC000161199211 350715931 /nfs/dbraw/zinc/71/59/31/350715931.db2.gz XGJDJEKCKJREOV-YPMHNXCESA-N 1 1 279.315 0.563 20 70 CCIDMO Cc1cc(C[C@@H](C)NC(=O)[C@H]2CN(C)CCO2)n[nH]1 ZINC000161417833 350720364 /nfs/dbraw/zinc/72/03/64/350720364.db2.gz GNTUYYVBIQSKIB-BXKDBHETSA-N 1 1 266.345 0.096 20 70 CCIDMO Cc1cc(C[C@@H](C)NC(=O)[C@H]2C[N@H+](C)CCO2)[nH]n1 ZINC000161417833 350720366 /nfs/dbraw/zinc/72/03/66/350720366.db2.gz GNTUYYVBIQSKIB-BXKDBHETSA-N 1 1 266.345 0.096 20 70 CCIDMO Cc1cc(C[C@@H](C)NC(=O)[C@H]2C[N@@H+](C)CCO2)[nH]n1 ZINC000161417833 350720367 /nfs/dbraw/zinc/72/03/67/350720367.db2.gz GNTUYYVBIQSKIB-BXKDBHETSA-N 1 1 266.345 0.096 20 70 CCIDMO C[N@@H+](C[C@@H]1CCCN(S(C)(=O)=O)C1)[C@@H](CN)C1CC1 ZINC000160114290 389380119 /nfs/dbraw/zinc/38/01/19/389380119.db2.gz DNEVBZJFKITCHM-AAEUAGOBSA-N 1 1 289.445 0.327 20 70 CCIDMO CN(C[C@@H]1CCCN(S(C)(=O)=O)C1)[C@@H](C[NH3+])C1CC1 ZINC000160114290 389380124 /nfs/dbraw/zinc/38/01/24/389380124.db2.gz DNEVBZJFKITCHM-AAEUAGOBSA-N 1 1 289.445 0.327 20 70 CCIDMO Cc1conc1NC(=O)C(=O)N1CC[NH+](C(C)C)CC1 ZINC000160374278 389387913 /nfs/dbraw/zinc/38/79/13/389387913.db2.gz SOBAZLZVRWTLFV-UHFFFAOYSA-N 1 1 280.328 0.474 20 70 CCIDMO Cc1cc(C)cc(CCNC(=O)[C@@H]2COCC[NH2+]2)c1 ZINC000160589318 389393191 /nfs/dbraw/zinc/39/31/91/389393191.db2.gz DSQWABBYUYMMLW-AWEZNQCLSA-N 1 1 262.353 0.951 20 70 CCIDMO CC[N@@H+](CCCN1C(=O)CNC1=O)Cc1cnn(C)c1 ZINC000161134092 389403928 /nfs/dbraw/zinc/40/39/28/389403928.db2.gz ZWGMPVLPIOWDNW-UHFFFAOYSA-N 1 1 279.344 0.184 20 70 CCIDMO COC[C@@H](N)C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000159404520 389366669 /nfs/dbraw/zinc/36/66/69/389366669.db2.gz NLZCRGDWOPMRIY-CABCVRRESA-N 1 1 291.395 0.913 20 70 CCIDMO C[C@@H](NC(=O)N(C)CC1CCOCC1)[C@@H]1C[N@H+](C)CCO1 ZINC000160134856 544696110 /nfs/dbraw/zinc/69/61/10/544696110.db2.gz ULLCTJBKLLZAMW-OCCSQVGLSA-N 1 1 299.415 0.774 20 70 CCIDMO C[C@@H](NC(=O)N(C)CC1CCOCC1)[C@@H]1C[N@@H+](C)CCO1 ZINC000160134856 544696114 /nfs/dbraw/zinc/69/61/14/544696114.db2.gz ULLCTJBKLLZAMW-OCCSQVGLSA-N 1 1 299.415 0.774 20 70 CCIDMO C[C@@H](C(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1)C1CCOCC1 ZINC000160558123 544699565 /nfs/dbraw/zinc/69/95/65/544699565.db2.gz IHRNPCJKLKSKNC-DYEKYZERSA-N 1 1 284.400 0.884 20 70 CCIDMO C[C@@H](C(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1)C1CCOCC1 ZINC000160558123 544699568 /nfs/dbraw/zinc/69/95/68/544699568.db2.gz IHRNPCJKLKSKNC-DYEKYZERSA-N 1 1 284.400 0.884 20 70 CCIDMO CO[C@@H]1CCC[N@@H+](CCN2C(=O)NC3(CCCC3)C2=O)C1 ZINC000160440714 277285652 /nfs/dbraw/zinc/28/56/52/277285652.db2.gz AQIHQIREWOINSO-GFCCVEGCSA-N 1 1 295.383 0.962 20 70 CCIDMO CS[C@H](C)CNC(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000160804314 350707470 /nfs/dbraw/zinc/70/74/70/350707470.db2.gz FLLLLJGUCNQKQQ-VWYCJHECSA-N 1 1 275.418 0.756 20 70 CCIDMO CS[C@H](C)CNC(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000160804314 350707472 /nfs/dbraw/zinc/70/74/72/350707472.db2.gz FLLLLJGUCNQKQQ-VWYCJHECSA-N 1 1 275.418 0.756 20 70 CCIDMO CC(C)C[N@H+]1CCCC[C@@H]1CNC(=O)N1CCNC(=O)C1 ZINC000160967987 350709323 /nfs/dbraw/zinc/70/93/23/350709323.db2.gz UYPACRRURPHRFN-CYBMUJFWSA-N 1 1 296.415 0.638 20 70 CCIDMO CC(=O)NC[C@H]1CCC[N@@H+](CCn2ccnc2)C1 ZINC000159780763 350688297 /nfs/dbraw/zinc/68/82/97/350688297.db2.gz OKDOOHUCQHRVJG-CYBMUJFWSA-N 1 1 250.346 0.731 20 70 CCIDMO C[N@@H+](C[C@H]1CCCN(S(C)(=O)=O)C1)[C@@H](CN)C1CC1 ZINC000160114447 350694944 /nfs/dbraw/zinc/69/49/44/350694944.db2.gz DNEVBZJFKITCHM-YPMHNXCESA-N 1 1 289.445 0.327 20 70 CCIDMO CN(C[C@H]1CCCN(S(C)(=O)=O)C1)[C@@H](C[NH3+])C1CC1 ZINC000160114447 350694946 /nfs/dbraw/zinc/69/49/46/350694946.db2.gz DNEVBZJFKITCHM-YPMHNXCESA-N 1 1 289.445 0.327 20 70 CCIDMO CC[C@H](C)[N@@H+](C)CCNC(=O)C(=O)Nc1nocc1C ZINC000161258790 350716912 /nfs/dbraw/zinc/71/69/12/350716912.db2.gz LELDQCCKJFJRST-JTQLQIEISA-N 1 1 282.344 0.768 20 70 CCIDMO CCC(CC)(C[NH3+])C(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000161302089 350718644 /nfs/dbraw/zinc/71/86/44/350718644.db2.gz ZETZVMGQXAXVOU-NSHDSACASA-N 1 1 295.387 0.778 20 70 CCIDMO C[N@@H+]1CCO[C@@H](C(=O)NC[C@]2(O)CCc3ccccc32)C1 ZINC000159406496 389366794 /nfs/dbraw/zinc/36/67/94/389366794.db2.gz MYLIPWRZJKHBFJ-GDBMZVCRSA-N 1 1 290.363 0.267 20 70 CCIDMO C[N@H+]1CCO[C@@H](C(=O)NC[C@]2(O)CCc3ccccc32)C1 ZINC000159406496 389366796 /nfs/dbraw/zinc/36/67/96/389366796.db2.gz MYLIPWRZJKHBFJ-GDBMZVCRSA-N 1 1 290.363 0.267 20 70 CCIDMO Cc1cc(CN2CC[NH+](CCn3ccnc3)CC2)on1 ZINC000159690996 389372023 /nfs/dbraw/zinc/37/20/23/389372023.db2.gz LAOWASHWVFRAPS-UHFFFAOYSA-N 1 1 275.356 0.997 20 70 CCIDMO C[C@@H](CO)CNC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000160466642 389390234 /nfs/dbraw/zinc/39/02/34/389390234.db2.gz WFJRAWOATXAPGP-UKRRQHHQSA-N 1 1 292.379 0.632 20 70 CCIDMO C[C@@H](CO)CNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000160466642 389390236 /nfs/dbraw/zinc/39/02/36/389390236.db2.gz WFJRAWOATXAPGP-UKRRQHHQSA-N 1 1 292.379 0.632 20 70 CCIDMO C[C@H](O)C[N@@H+](C)[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000159376935 389365274 /nfs/dbraw/zinc/36/52/74/389365274.db2.gz SDQHMRYCFXOBLE-UWVGGRQHSA-N 1 1 279.340 0.425 20 70 CCIDMO C[C@H](CO)N(C)C(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000160546678 397418194 /nfs/dbraw/zinc/41/81/94/397418194.db2.gz JBGXSVCTOQWDRW-HIFRSBDPSA-N 1 1 292.379 0.727 20 70 CCIDMO C[C@H](CO)N(C)C(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000160546678 397418201 /nfs/dbraw/zinc/41/82/01/397418201.db2.gz JBGXSVCTOQWDRW-HIFRSBDPSA-N 1 1 292.379 0.727 20 70 CCIDMO CCOCCCNC(=O)[C@H](C)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160772028 544701670 /nfs/dbraw/zinc/70/16/70/544701670.db2.gz XZVUOPHWCFZZRS-AAEUAGOBSA-N 1 1 272.389 0.620 20 70 CCIDMO C[C@H](C(=O)NC(=O)NC(C)(C)C)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160755121 350706458 /nfs/dbraw/zinc/70/64/58/350706458.db2.gz OGGFKLLHDCJIIF-KOLCDFICSA-N 1 1 285.388 0.702 20 70 CCIDMO COCC[N@@H+](C)CCNC(=O)c1ccnn1C(C)C ZINC000161174671 350715000 /nfs/dbraw/zinc/71/50/00/350715000.db2.gz JXCDPVNEQBXUSF-UHFFFAOYSA-N 1 1 268.361 0.772 20 70 CCIDMO C[C@@H](C(=O)NC1CC1)N1CC[NH+](CCn2ccnc2)CC1 ZINC000159693813 350684844 /nfs/dbraw/zinc/68/48/44/350684844.db2.gz GNXURFJNWLCCRO-ZDUSSCGKSA-N 1 1 291.399 0.168 20 70 CCIDMO O=C([C@H]1CCC[N@H+]1CCn1ccnc1)N1CCSCC1 ZINC000159799095 350687849 /nfs/dbraw/zinc/68/78/49/350687849.db2.gz ALDZNVWQGOCXEH-CYBMUJFWSA-N 1 1 294.424 0.923 20 70 CCIDMO O=C(CCNC(=O)[C@@H]1CSC[NH2+]1)Nc1ccccc1 ZINC000160021905 389378119 /nfs/dbraw/zinc/37/81/19/389378119.db2.gz QPHBVWYOVPJXRV-NSHDSACASA-N 1 1 279.365 0.794 20 70 CCIDMO CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)c1cnn(C)c1 ZINC000160290684 389385840 /nfs/dbraw/zinc/38/58/40/389385840.db2.gz YZZSIXLRTQFZQK-UHFFFAOYSA-N 1 1 294.399 0.851 20 70 CCIDMO C[N@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CCn2ccnc2C1 ZINC000160563839 277063743 /nfs/dbraw/zinc/06/37/43/277063743.db2.gz ITZBWQOCKVRQTB-VXGBXAGGSA-N 1 1 262.357 0.656 20 70 CCIDMO C[C@@H]1C[N@@H+](C)[C@H](C)C[C@@H]1NCC(=O)NCC(F)(F)F ZINC000160562375 350702824 /nfs/dbraw/zinc/70/28/24/350702824.db2.gz DLQLIWYFNZJNJZ-BBBLOLIVSA-N 1 1 281.322 0.983 20 70 CCIDMO C[C@H](CNC(=O)[C@@H]1OCC[C@@H]1C)C[NH+]1CCOCC1 ZINC000160599066 350703251 /nfs/dbraw/zinc/70/32/51/350703251.db2.gz FLBSPSPORXZHGM-FRRDWIJNSA-N 1 1 270.373 0.496 20 70 CCIDMO COC(=O)CC[N@@H+](Cc1nncn1C)CC(C)C ZINC000160859845 350708401 /nfs/dbraw/zinc/70/84/01/350708401.db2.gz QPBVGZZURQNOFD-UHFFFAOYSA-N 1 1 254.334 0.836 20 70 CCIDMO COC(=O)CC[N@H+](Cc1nncn1C)CC(C)C ZINC000160859845 350708405 /nfs/dbraw/zinc/70/84/05/350708405.db2.gz QPBVGZZURQNOFD-UHFFFAOYSA-N 1 1 254.334 0.836 20 70 CCIDMO COc1ccc(C(=O)NC[C@H]2CCC[N@@H+](C)C2)nn1 ZINC000159510743 350680642 /nfs/dbraw/zinc/68/06/42/350680642.db2.gz AOURORQYYRNBSA-SNVBAGLBSA-N 1 1 264.329 0.557 20 70 CCIDMO O=C(C[N@H+]1CC[C@@H]2CCCC[C@@H]21)N1CCNC(=O)C1 ZINC000159619610 350683234 /nfs/dbraw/zinc/68/32/34/350683234.db2.gz 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