smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])/C=C/c1ccc(O)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000001531827 685124914 /nfs/dbraw/zinc/12/49/14/685124914.db2.gz QOPSZFXPZWQLOG-CYQSQEJWSA-N -1 0 342.300 -1.331 10 0 EAAERM NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c1 ZINC000001532667 545693940 /nfs/dbraw/zinc/69/39/40/545693940.db2.gz DAYLJWODMCOQEW-KBIXCLLPSA-O -1 0 335.229 -2.199 10 0 EAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000002560997 374247657 /nfs/dbraw/zinc/24/76/57/374247657.db2.gz XIKYNVKEUINBGL-IUCAKERBSA-N -1 0 341.324 -2.170 10 0 EAAERM O=C([O-])[C@@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000002562536 686363588 /nfs/dbraw/zinc/36/35/88/686363588.db2.gz FBOABHBVCZFNNR-WDEREUQCSA-N -1 0 326.305 -1.165 10 0 EAAERM C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000002571878 685120513 /nfs/dbraw/zinc/12/05/13/685120513.db2.gz IAOXXKYIZHCAQJ-ACZMJKKPSA-N -1 0 331.329 -3.601 10 0 EAAERM Cc1cn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2[NH3+])c(=O)[nH]c1=O ZINC000003592298 685175526 /nfs/dbraw/zinc/17/55/26/685175526.db2.gz KXDMCBPRFZBEMV-AZRUVXNYSA-N -1 0 337.225 -2.460 10 0 EAAERM CC(=O)N[C@@H]([C@@H](C)O)[C@@H](O)[C@@H](NC(C)=O)[C@H](O)CC(=O)C(=O)[O-] ZINC000003646602 685121258 /nfs/dbraw/zinc/12/12/58/685121258.db2.gz LRTLWORKIZTEJN-OIPGZRGRSA-N -1 0 334.325 -2.858 10 0 EAAERM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)nc1C=CBr ZINC000003646914 685148035 /nfs/dbraw/zinc/14/80/35/685148035.db2.gz RNFMAGOTQSXOBA-QPBMGCEESA-N -1 0 334.126 -1.062 10 0 EAAERM N=C1NC(=O)[C@@H]2N=CN(COCCOC(=O)CCC(=O)[O-])[C@H]2N1 ZINC000003653822 685449148 /nfs/dbraw/zinc/44/91/48/685449148.db2.gz GFTOQVCQFJPLTE-NXEZZACHSA-N -1 0 327.297 -2.148 10 0 EAAERM N=C1NC(=O)[C@@H]2N=CN(COCCOC(=O)CCC(=O)[O-])[C@@H]2N1 ZINC000003653824 685449699 /nfs/dbraw/zinc/44/96/99/685449699.db2.gz GFTOQVCQFJPLTE-ZJUUUORDSA-N -1 0 327.297 -2.148 10 0 EAAERM N=C1NC(=O)[C@H]2N=CN(COCCOC(=O)CCC(=O)[O-])[C@H]2N1 ZINC000003653825 685147686 /nfs/dbraw/zinc/14/76/86/685147686.db2.gz GFTOQVCQFJPLTE-VHSXEESVSA-N -1 0 327.297 -2.148 10 0 EAAERM N=C1NC(=O)[C@H]2N=CN(COCCOC(=O)CCC(=O)[O-])[C@@H]2N1 ZINC000003653827 685449779 /nfs/dbraw/zinc/44/97/79/685449779.db2.gz GFTOQVCQFJPLTE-UWVGGRQHSA-N -1 0 327.297 -2.148 10 0 EAAERM Nc1nc2c(ncn2[C@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)c(=O)[nH]1 ZINC000003869459 685045424 /nfs/dbraw/zinc/04/54/24/685045424.db2.gz ZOOGRGPOEVQQDX-HFXAWCPLSA-N -1 0 345.208 -1.524 10 0 EAAERM Nc1nc2c(ncn2[C@@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)c(=O)[nH]1 ZINC000003869460 210080199 /nfs/dbraw/zinc/08/01/99/210080199.db2.gz ZOOGRGPOEVQQDX-FULWYAMNSA-N -1 0 345.208 -1.524 10 0 EAAERM Nc1nc2c(ncn2[C@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2O)c(=O)[nH]1 ZINC000003869461 210080582 /nfs/dbraw/zinc/08/05/82/210080582.db2.gz ZOOGRGPOEVQQDX-GIMIYPNGSA-N -1 0 345.208 -1.524 10 0 EAAERM Nc1nc2c(ncn2[C@@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2O)c(=O)[nH]1 ZINC000003869462 210080360 /nfs/dbraw/zinc/08/03/60/210080360.db2.gz ZOOGRGPOEVQQDX-WUZBBMAGSA-N -1 0 345.208 -1.524 10 0 EAAERM [NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003869692 210081430 /nfs/dbraw/zinc/08/14/30/210081430.db2.gz FHXAGOICBFGEBF-BQBZGAKWSA-N -1 0 335.338 -2.213 10 0 endogenous,in-man EAAERM [NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003870218 574412092 /nfs/dbraw/zinc/41/20/92/574412092.db2.gz PIUSLWSYOYFRFR-BQBZGAKWSA-N -1 0 337.354 -2.453 10 0 endogenous,investigational EAAERM [NH3+][C@@H](CCC(=O)N[C@H](CSCO)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003870219 210082036 /nfs/dbraw/zinc/08/20/36/210082036.db2.gz PIUSLWSYOYFRFR-NKWVEPMBSA-N -1 0 337.354 -2.453 10 0 investigational EAAERM [NH3+][C@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003870220 210081552 /nfs/dbraw/zinc/08/15/52/210081552.db2.gz PIUSLWSYOYFRFR-RQJHMYQMSA-N -1 0 337.354 -2.453 10 0 investigational EAAERM [NH3+][C@H](CCC(=O)N[C@H](CSCO)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003870221 374238972 /nfs/dbraw/zinc/23/89/72/374238972.db2.gz PIUSLWSYOYFRFR-RNFRBKRXSA-N -1 0 337.354 -2.453 10 0 investigational EAAERM [NH3+][C@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003872733 375225378 /nfs/dbraw/zinc/22/53/78/375225378.db2.gz HYHSBSXUHZOYLX-RITPCOANSA-N -1 0 336.326 -1.721 10 0 EAAERM Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1[NH3+] ZINC000004095693 560193558 /nfs/dbraw/zinc/19/35/58/560193558.db2.gz WCNLOVDQFDDWLB-QYYRPYCUSA-N -1 0 346.240 -1.897 10 0 in-vitro EAAERM Cc1nc2c(=O)[n-]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C ZINC000004096380 574412191 /nfs/dbraw/zinc/41/21/91/574412191.db2.gz SXDXRJZUAJBNFL-XKSSXDPKSA-N -1 0 326.309 -2.877 10 0 endogenous,in-man EAAERM Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([NH3+])[C@H]1O ZINC000004097312 560194620 /nfs/dbraw/zinc/19/46/20/560194620.db2.gz WIVGZDLLXCRANL-QYYRPYCUSA-N -1 0 346.240 -1.897 10 0 in-vitro EAAERM Cn1cc(S(=O)(=O)[N-]c2ccccc2C(N)=O)c(=O)n(C)c1=O ZINC000004270166 685111079 /nfs/dbraw/zinc/11/10/79/685111079.db2.gz LZWZCCZNEBVVBN-UHFFFAOYSA-N -1 0 338.345 -1.016 10 0 EAAERM CCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000004544082 374241418 /nfs/dbraw/zinc/24/14/18/374241418.db2.gz HMFDVPSBWOHOAP-YUMQZZPRSA-N -1 0 335.382 -1.383 10 0 in-vitro EAAERM CCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000004544083 201606348 /nfs/dbraw/zinc/60/63/48/201606348.db2.gz HMFDVPSBWOHOAP-JGVFFNPUSA-N -1 0 335.382 -1.383 10 0 EAAERM CCSC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000004544084 210218664 /nfs/dbraw/zinc/21/86/64/210218664.db2.gz HMFDVPSBWOHOAP-SFYZADRCSA-N -1 0 335.382 -1.383 10 0 EAAERM CCSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000004544085 210219518 /nfs/dbraw/zinc/21/95/18/210219518.db2.gz HMFDVPSBWOHOAP-HTQZYQBOSA-N -1 0 335.382 -1.383 10 0 EAAERM CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004899449 375158458 /nfs/dbraw/zinc/15/84/58/375158458.db2.gz OOZJHTXCLJUODH-QXEWZRGKSA-N -1 0 329.353 -1.077 10 0 EAAERM CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000004899572 374693644 /nfs/dbraw/zinc/69/36/44/374693644.db2.gz ZDPGZVPOLKESGX-HGNGGELXSA-N -1 0 349.409 -1.689 10 0 EAAERM C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000005115923 201360973 /nfs/dbraw/zinc/36/09/73/201360973.db2.gz NGNCHLZYBLGYLJ-JEZHCXPESA-N -1 0 337.336 -1.695 10 0 EAAERM CC(=O)N[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](F)[C@H](F)C(=O)[O-] ZINC000005160472 685196555 /nfs/dbraw/zinc/19/65/55/685196555.db2.gz LUJZJRDYTWGVIL-DAVKSTPZSA-N -1 0 331.268 -3.312 10 0 EAAERM CC(=O)N[C@@H]1[C@@H](O)[C@H](F)[C@@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO ZINC000005167485 685196717 /nfs/dbraw/zinc/19/67/17/685196717.db2.gz ALJLGESFXXDPKH-XPDCFFGFSA-N -1 0 327.261 -3.924 10 0 EAAERM CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO ZINC000005167487 201361912 /nfs/dbraw/zinc/36/19/12/201361912.db2.gz ALJLGESFXXDPKH-RISWTRDCSA-N -1 0 327.261 -3.924 10 0 in-vivo EAAERM O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000006116019 685121117 /nfs/dbraw/zinc/12/11/17/685121117.db2.gz WROCAMQDRXZFKS-SWMGHYKJSA-N -1 0 342.300 -1.109 10 0 EAAERM O=C([O-])C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O ZINC000006524072 685198661 /nfs/dbraw/zinc/19/86/61/685198661.db2.gz YOJOKHXODXHCBB-JKIHDMHCSA-N -1 0 328.277 -2.507 10 0 EAAERM COCCn1c(C)cc(O)c(C2(O)C(=O)[N-]C(=O)NC2=O)c1=O ZINC000009694457 211116513 /nfs/dbraw/zinc/11/65/13/211116513.db2.gz JNTDEZJOGFGEMW-UHFFFAOYSA-N -1 0 325.277 -1.938 10 0 EAAERM NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1 ZINC000012503278 303345234 /nfs/dbraw/zinc/34/52/34/303345234.db2.gz DAYLJWODMCOQEW-SDNRWEOFSA-O -1 0 335.229 -2.199 10 0 EAAERM CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)COCC(=O)[O-])[C@@H](O)[C@@H]1O ZINC000012603496 414987310 /nfs/dbraw/zinc/98/73/10/414987310.db2.gz QUNXEORMFKFTAY-NYHSCFHFSA-N -1 0 348.352 -2.392 10 0 EAAERM O=C([O-])/C=C\c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000013514711 685054179 /nfs/dbraw/zinc/05/41/79/685054179.db2.gz LJFYQZQUAULRDF-GDJYRKPASA-N -1 0 326.301 -1.037 10 0 EAAERM O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000013514712 686417671 /nfs/dbraw/zinc/41/76/71/686417671.db2.gz LJFYQZQUAULRDF-AIABZAGBSA-N -1 0 326.301 -1.037 10 0 endogenous,in-man EAAERM Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[NH3+])c(=O)[nH]c1=O ZINC000013538476 685181081 /nfs/dbraw/zinc/18/10/81/685181081.db2.gz KXDMCBPRFZBEMV-JXOAFFINSA-N -1 0 337.225 -2.460 10 0 EAAERM O=C([O-])[C@H]1O[C@@H](Sc2ncnc3[nH]cnc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013539810 201366467 /nfs/dbraw/zinc/36/64/67/201366467.db2.gz GEEUITSLAJGZSK-DEGUGSHBSA-N -1 0 328.306 -1.663 10 0 EAAERM CCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000013557373 374263281 /nfs/dbraw/zinc/26/32/81/374263281.db2.gz XNEGBBIMDWIDEO-SRVKXCTJSA-N -1 0 345.396 -1.006 10 0 EAAERM CC(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000013557378 374262908 /nfs/dbraw/zinc/26/29/08/374262908.db2.gz CWOSGTNZAAQWPL-UWVGGRQHSA-N -1 0 331.369 -1.396 10 0 EAAERM CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)[O-] ZINC000013557384 374261938 /nfs/dbraw/zinc/26/19/38/374261938.db2.gz PIIMMQFEWJJSRB-SRVKXCTJSA-N -1 0 345.396 -1.006 10 0 EAAERM [NH3+][C@H](CCCC(=O)N[C@@H]1C(=O)N2[C@H]1SCC[C@H]2C(=O)[O-])C(=O)[O-] ZINC000014850657 685121075 /nfs/dbraw/zinc/12/10/75/685121075.db2.gz OPGBNCABEBVNAK-SZVQBCOZSA-N -1 0 345.377 -1.188 10 0 EAAERM C[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000015149759 685109626 /nfs/dbraw/zinc/10/96/26/685109626.db2.gz VIPNGHPLCAMVEB-BIIVOSGPSA-N -1 0 328.325 -2.395 10 0 EAAERM CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)COCC(=O)[O-])[C@@H](O)[C@H]1O ZINC000015675185 279580303 /nfs/dbraw/zinc/58/03/03/279580303.db2.gz QUNXEORMFKFTAY-KNUWBNEDSA-N -1 0 348.352 -2.392 10 0 EAAERM Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(=O)[O-])[C@@H](O)[C@@H]1O ZINC000016983068 685560535 /nfs/dbraw/zinc/56/05/35/685560535.db2.gz MJEKUTDBGOEGON-GLTNYXDESA-N -1 0 338.280 -2.772 10 0 EAAERM CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-] ZINC000017127712 201369347 /nfs/dbraw/zinc/36/93/47/201369347.db2.gz YYZJRQOAVRANIE-FNCVBFRFSA-N -1 0 344.368 -1.890 10 0 EAAERM CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000017127715 685144589 /nfs/dbraw/zinc/14/45/89/685144589.db2.gz YYZJRQOAVRANIE-BGZDPUMWSA-N -1 0 344.368 -1.890 10 0 EAAERM CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)[O-] ZINC000017127718 685144796 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