smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1N=C(c2ccc(O)cc2)C[C@@H]1c1ccccc1 ZINC000096921808 185131315 /nfs/dbraw/zinc/13/13/15/185131315.db2.gz YSQRQGMZNLYUQZ-MRXNPFEDSA-N 0 0 252.317 3.173 1 10 CGCFRN Cc1cccc2cc(-c3ccc(O)c(O)c3)c(=O)oc12 ZINC000096908580 185128519 /nfs/dbraw/zinc/12/85/19/185128519.db2.gz NITSFXXTYPFWQT-UHFFFAOYSA-N 0 0 268.268 3.180 1 10 CGCFRN CC(C)c1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]1 ZINC000045349358 175361860 /nfs/dbraw/zinc/36/18/60/175361860.db2.gz SPTRCIWYIGWHOV-UHFFFAOYSA-N 0 0 290.322 3.462 1 10 CGCFRN Nc1n[nH]c(N)c1/N=N\c1ccc(Cl)cc1Cl ZINC000013130150 303502601 /nfs/dbraw/zinc/50/26/01/303502601.db2.gz SGQKIQHPQRWOFZ-PFONDFGASA-N 0 0 271.111 3.296 1 10 CGCFRN Cc1ccccc1[C@H]1CC(c2ccc(O)cc2)=NN1C ZINC000096921816 185130977 /nfs/dbraw/zinc/13/09/77/185130977.db2.gz LTKWSMIKJSNKPW-QGZVFWFLSA-N 0 0 266.344 3.482 1 10 CGCFRN Cc1cccc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1 ZINC000014681571 290868104 /nfs/dbraw/zinc/86/81/04/290868104.db2.gz CETREAVXUDHZGK-UHFFFAOYSA-N 0 0 292.290 3.280 1 10 biogenic,in-vitro CGCFRN O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c21 ZINC000006117610 170177133 /nfs/dbraw/zinc/17/71/33/170177133.db2.gz JDGFSJJFVQICMI-UHFFFAOYSA-N 0 0 297.314 3.091 1 10 CGCFRN CCOC(=O)[C@H]1Nc2ccc(C)cc2[C@H]2C=CC[C@H]21 ZINC000015952470 170683820 /nfs/dbraw/zinc/68/38/20/170683820.db2.gz RGNXIZHUUSNBBD-ZOWXZIJZSA-N 0 0 257.333 3.012 1 10 CGCFRN CN1N=C(c2ccc(O)cc2)C[C@@H]1c1ccccc1F ZINC000096921810 185130843 /nfs/dbraw/zinc/13/08/43/185130843.db2.gz GRAQJDUGZRFSIW-MRXNPFEDSA-N 0 0 270.307 3.312 1 10 CGCFRN CCN(CC)C(=O)c1ccc(C)c(/N=N/N(C)C)c1 ZINC000018188097 170746640 /nfs/dbraw/zinc/74/66/40/170746640.db2.gz CQIDYALDGZXXJP-FOCLMDBBSA-N 0 0 262.357 3.037 1 10 CGCFRN CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1 ZINC000096921807 185130681 /nfs/dbraw/zinc/13/06/81/185130681.db2.gz YSQRQGMZNLYUQZ-INIZCTEOSA-N 0 0 252.317 3.173 1 10 CGCFRN CN1N=C(c2ccc(O)cc2)C[C@H]1c1cccc(F)c1 ZINC000096921811 185131217 /nfs/dbraw/zinc/13/12/17/185131217.db2.gz YJNXUJQSTUEYGU-INIZCTEOSA-N 0 0 270.307 3.312 1 10 CGCFRN Oc1ccc2c(c1O)CC[C@H]1Cc3cc(O)c(O)cc3C=C21 ZINC000085569234 560070112 /nfs/dbraw/zinc/07/01/12/560070112.db2.gz FUMMXEIGPZOPFX-VIFPVBQESA-N 0 0 296.322 3.168 1 10 biogenic,in-vitro CGCFRN O=c1cc(N=Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 ZINC000005833662 170145381 /nfs/dbraw/zinc/14/53/81/170145381.db2.gz NYYDLONKIRRDKD-NXVVXOECSA-N 0 0 285.090 3.198 1 10 CGCFRN CC1(C)Nc2ccc3c(c2N1)C(=O)c1ccccc1C3=O ZINC000039044827 174161892 /nfs/dbraw/zinc/16/18/92/174161892.db2.gz AQHNRPFDVNECKG-UHFFFAOYSA-N 0 0 278.311 3.036 1 10 in-vivo CGCFRN O=C(NC1CCCC1)c1ccc(-c2ccc(O)c(O)c2)o1 ZINC000040863092 174426061 /nfs/dbraw/zinc/42/60/61/174426061.db2.gz UUZIUCDTOXNOHT-UHFFFAOYSA-N 0 0 287.315 3.030 1 10 CGCFRN CC(C)=CC=Cc1cc(O)c2c(c1O)C(=O)CCC2=O ZINC000034124982 560087502 /nfs/dbraw/zinc/08/75/02/560087502.db2.gz CZGHGTZWEOTTPP-HWKANZROSA-N 0 0 272.300 3.236 1 10 biogenic,in-vitro CGCFRN CC[C@H](c1ccc(O)c(OC)c1)c1cccc(O)c1O ZINC000072120112 176319488 /nfs/dbraw/zinc/31/94/88/176319488.db2.gz SHJXYTKJNPPAHC-LLVKDONJSA-N 0 0 274.316 3.354 1 10 CGCFRN Cc1ccccc1[C@@H]1CC(c2ccc(O)cc2)=NN1C ZINC000096921815 185131379 /nfs/dbraw/zinc/13/13/79/185131379.db2.gz LTKWSMIKJSNKPW-KRWDZBQOSA-N 0 0 266.344 3.482 1 10 CGCFRN CC[C@@H](c1ccc(O)c(OC)c1)c1cccc(O)c1O ZINC000072120111 176319507 /nfs/dbraw/zinc/31/95/07/176319507.db2.gz SHJXYTKJNPPAHC-NSHDSACASA-N 0 0 274.316 3.354 1 10 CGCFRN Cn1c2c(c3ccc(Cl)cc3c1=O)C(=O)c1ccccc1-2 ZINC000095584840 185013240 /nfs/dbraw/zinc/01/32/40/185013240.db2.gz ZDGSSDWCLFEVQG-UHFFFAOYSA-N 0 0 295.725 3.403 1 10 CGCFRN CN1N=C(c2ccc(O)cc2O)C[C@H]1c1ccccc1F ZINC000096921773 185131685 /nfs/dbraw/zinc/13/16/85/185131685.db2.gz RNLRVCHUYIQEGC-HNNXBMFYSA-N 0 0 286.306 3.018 1 10 CGCFRN Cc1cccc(N2N=C3COc4ccccc4C=C3C2=O)c1 ZINC000103256958 185821528 /nfs/dbraw/zinc/82/15/28/185821528.db2.gz CNJNTONRECIRQQ-UHFFFAOYSA-N 0 0 290.322 3.174 1 10 CGCFRN Cc1nc(C(C)(C)C)cc2c1C(=O)c1ccccc1C2=O ZINC000096934758 185133081 /nfs/dbraw/zinc/13/30/81/185133081.db2.gz AHFVZBMKHKCKES-UHFFFAOYSA-N 0 0 279.339 3.463 1 10 CGCFRN Cc1csc(N=Nc2ccc(N(C)C)cc2)[n+]1[O-] ZINC000254129655 189995647 /nfs/dbraw/zinc/99/56/47/189995647.db2.gz WZSSFAANMFERST-UHFFFAOYSA-N 0 0 262.338 3.171 3 10 CGCFRN CC[C@H](C)Cn1c(C)nc2c1C(=O)c1ccccc1C2=O ZINC000005502290 170105256 /nfs/dbraw/zinc/10/52/56/170105256.db2.gz RWPQDVHNMXOKFE-JTQLQIEISA-N 0 0 282.343 3.013 1 10 CGCFRN CCOC(=O)N1CCN(/C=C/N=N/c2ccccc2)CC1 ZINC000040833953 174416075 /nfs/dbraw/zinc/41/60/75/174416075.db2.gz LWBQSVGWRPUYKA-AXBLMGCGSA-N 0 0 288.351 3.016 1 10 CGCFRN COc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)oc(=O)c1 ZINC000082150008 177924273 /nfs/dbraw/zinc/92/42/73/177924273.db2.gz JWISZNPEUKLOBM-YDFGWWAZSA-N 0 0 297.354 3.441 1 10 CGCFRN C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@H]1CC[C@@H]2O ZINC000044963530 574414853 /nfs/dbraw/zinc/41/48/53/574414853.db2.gz QOZFCKXEVSGWGS-GTQMNPBKSA-N 0 0 288.387 3.315 1 10 endogenous,in-man CGCFRN Cc1c2cc(O)ccc2[nH]c1-c1ccc(O)c(O)c1 ZINC000169348613 188660461 /nfs/dbraw/zinc/66/04/61/188660461.db2.gz NISNMBUOBIHSCC-UHFFFAOYSA-N 0 0 255.273 3.260 1 10 CGCFRN Nc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1 ZINC000095557781 185009320 /nfs/dbraw/zinc/00/93/20/185009320.db2.gz ZUGFGOXYNSPETI-UHFFFAOYSA-N 0 0 278.311 3.380 1 10 CGCFRN Cc1ccc2oc(=O)c3c4cc(O)c(O)cc4oc3c2c1 ZINC000008860379 170357649 /nfs/dbraw/zinc/35/76/49/170357649.db2.gz GVQPZRCYVSSDEE-UHFFFAOYSA-N 0 0 282.251 3.412 1 10 CGCFRN CC1=NN(C(=O)c2ccccc2)[C@@H](c2ccccc2O)C1 ZINC000071332277 176125524 /nfs/dbraw/zinc/12/55/24/176125524.db2.gz IGRDRFMFJVAIOP-OAHLLOKOSA-N 0 0 280.327 3.355 1 10 CGCFRN CC(C)=CCCc1cc(O)c2c(c1O)C(=O)CCC2=O ZINC000034220087 560087155 /nfs/dbraw/zinc/08/71/55/560087155.db2.gz CHJBTRRHRZGUGG-UHFFFAOYSA-N 0 0 274.316 3.156 1 10 biogenic,in-vitro CGCFRN Cc1ccccc1[C@H]1CC(c2ccc(O)cc2O)=NN1C ZINC000096921780 185131019 /nfs/dbraw/zinc/13/10/19/185131019.db2.gz BXCPXQFMCGYSKV-MRXNPFEDSA-N 0 0 282.343 3.187 1 10 CGCFRN COC(=O)c1ccccc1/N=N\c1c(C)noc1C ZINC000102761818 292022928 /nfs/dbraw/zinc/02/29/28/292022928.db2.gz JOLVLDGOAGSSFP-PFONDFGASA-N 0 0 259.265 3.493 1 10 CGCFRN Cc1nc2c(c3c1C(=O)c1ccccc1C3=O)CC[C@@H](C)C2 ZINC000169306902 188656246 /nfs/dbraw/zinc/65/62/46/188656246.db2.gz HMXXBHVATQTXQJ-SNVBAGLBSA-N 0 0 291.350 3.290 1 10 CGCFRN Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)CS2 ZINC000169341222 188659707 /nfs/dbraw/zinc/65/97/07/188659707.db2.gz KDVMIECWYDCMIN-ZDUSSCGKSA-N 0 0 276.313 3.029 1 10 CGCFRN O=c1ccc2cc(O)c(-c3ccc(O)c(O)c3)oc-2c1 ZINC000002566205 169810047 /nfs/dbraw/zinc/81/00/47/169810047.db2.gz ZBGITCYVOHVJEB-UHFFFAOYSA-O 0 0 271.248 3.203 1 10 CGCFRN Nc1ccc(C[C@H]2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1 ZINC000096938716 185132854 /nfs/dbraw/zinc/13/28/54/185132854.db2.gz OSXVPYQOIYICJC-FHLIZLRMSA-N 0 0 291.398 3.494 1 10 CGCFRN CCCCCN(CCCCC)N=Nc1nc[nH]c1C(N)=O ZINC000005423930 170097719 /nfs/dbraw/zinc/09/77/19/170097719.db2.gz SNKXYMGBEUWAMD-VHEBQXMUSA-N 0 0 294.403 3.190 1 10 CGCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc(C)cc1 ZINC000013560423 170562712 /nfs/dbraw/zinc/56/27/12/170562712.db2.gz OTKYBHJATNXEPG-GOSISDBHSA-N 0 0 294.354 3.398 1 10 CGCFRN COc1ccc2ncc3c(c2c1)C(=O)c1ccccc1C3=O ZINC000073219290 176462033 /nfs/dbraw/zinc/46/20/33/176462033.db2.gz KRVDHVZODADAGM-UHFFFAOYSA-N 0 0 289.290 3.019 1 10 CGCFRN Cc1c2oc3c(c2cc(O)c1O)c(=O)oc1ccccc31 ZINC000008679943 170345050 /nfs/dbraw/zinc/34/50/50/170345050.db2.gz YVPJUHAYXXDOPT-UHFFFAOYSA-N 0 0 282.251 3.412 1 10 CGCFRN O=C1c2c3ccccc3[nH]c2C(=O)c2c3ccccc3ncc21 ZINC000000026338 169507601 /nfs/dbraw/zinc/50/76/01/169507601.db2.gz CCPDIHKLISWESE-UHFFFAOYSA-N 0 0 298.301 3.492 1 10 CGCFRN C[C@]12CC[C@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000000402946 574411054 /nfs/dbraw/zinc/41/10/54/574411054.db2.gz QOZFCKXEVSGWGS-UNSNBMSVSA-N 0 0 288.387 3.315 1 10 endogenous,world CGCFRN Cc1ccc(-n2nccc2-c2ccc(O)c(O)c2)cc1 ZINC000049109965 525934103 /nfs/dbraw/zinc/93/41/03/525934103.db2.gz SSEJMBFIWMCGKC-UHFFFAOYSA-N 0 0 266.300 3.259 1 10 CGCFRN COc1ccc2c(c1)CN1CCc3ccccc3[C@@H]1N2C ZINC000095576642 136517218 /nfs/dbraw/zinc/51/72/18/136517218.db2.gz DLDBQZCDZBCPML-GOSISDBHSA-N 0 0 280.371 3.202 1 10 CGCFRN COC1C=C(c2ccccc2)C(=O)C(=O)[C@H]1c1ccccc1 ZINC000101722686 185755929 /nfs/dbraw/zinc/75/59/29/185755929.db2.gz AXYKUSLHKJFTSV-WBVHZDCISA-N 0 0 292.334 3.236 1 10 CGCFRN O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc(O)c(O)c1 ZINC000169331034 333180655 /nfs/dbraw/zinc/18/06/55/333180655.db2.gz VOEFCBNEKOUUPE-VZUCSPMQSA-N 0 0 287.702 3.244 1 10 CGCFRN COc1c(O)c(O)cc2ccc3cc(O)ccc3c21 ZINC000014650849 560223889 /nfs/dbraw/zinc/22/38/89/560223889.db2.gz YBJKNBNSKTTXKK-UHFFFAOYSA-N 0 0 256.257 3.118 1 10 biogenic,in-vitro CGCFRN O=[N+]([O-])c1cnc(Sc2nc3ccccc3o2)s1 ZINC000040900411 174429566 /nfs/dbraw/zinc/42/95/66/174429566.db2.gz DDKBXUMEKKICEF-UHFFFAOYSA-N 0 0 279.302 3.344 1 10 CGCFRN CN(C)c1ccc(-c2nc3ccc(F)nc3o2)cc1 ZINC000095558568 185009432 /nfs/dbraw/zinc/00/94/32/185009432.db2.gz WBXZKBMJOVTHPJ-UHFFFAOYSA-N 0 0 257.268 3.095 1 10 CGCFRN COc1ccc(-c2cnoc2-c2ccc(O)c(O)c2)cc1 ZINC000066074323 523156670 /nfs/dbraw/zinc/15/66/70/523156670.db2.gz RUNRAURYRQUTSU-UHFFFAOYSA-N 0 0 283.283 3.428 1 10 CGCFRN CC(C)n1ccc2c1ncnc2Oc1ccc(N)cc1 ZINC000095557123 185009253 /nfs/dbraw/zinc/00/92/53/185009253.db2.gz LPLXDDYGOFQUNX-UHFFFAOYSA-N 0 0 268.320 3.387 1 10 CGCFRN O=C1c2ccccc2C(=O)c2c3ccccc3ncc21 ZINC000082158423 177925427 /nfs/dbraw/zinc/92/54/27/177925427.db2.gz SLDGHYLJMSMWLM-UHFFFAOYSA-N 0 0 259.264 3.010 1 10 CGCFRN C=C=Cn1ccc2c1ncnc2Oc1ccc(N)cc1 ZINC000095554290 185007972 /nfs/dbraw/zinc/00/79/72/185007972.db2.gz ZQOADDILQOZQST-UHFFFAOYSA-N 0 0 264.288 3.061 1 10 CGCFRN COC(=O)c1ccccc1/N=N\c1c(C)n[nH]c1C ZINC000101438017 292022943 /nfs/dbraw/zinc/02/29/43/292022943.db2.gz NHZQLANCKJVMBX-MSUUIHNZSA-N 0 0 258.281 3.229 1 10 CGCFRN Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1O ZINC000028896217 581098998 /nfs/dbraw/zinc/09/89/98/581098998.db2.gz JMYXNUMGPRHHBC-UHFFFAOYSA-N 0 0 274.316 3.074 1 10 CGCFRN Cc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O ZINC000095584877 185012390 /nfs/dbraw/zinc/01/23/90/185012390.db2.gz GCKGMJTXKYWKBR-UHFFFAOYSA-N 0 0 275.307 3.058 1 10 CGCFRN Cc1cccc([C@@H]2CC(c3ccc(O)cc3)=NN2C)c1 ZINC000096921817 185130957 /nfs/dbraw/zinc/13/09/57/185130957.db2.gz CSSWFQGROCXZGI-KRWDZBQOSA-N 0 0 266.344 3.482 1 10 CGCFRN COc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2 ZINC000014806014 290866652 /nfs/dbraw/zinc/86/66/52/290866652.db2.gz RFPAIRSYRWTZLD-HNNXBMFYSA-N 0 0 272.300 3.173 1 10 biogenic,in-vitro CGCFRN Cc1nc2cc(N=Nc3c(C)nc(N)nc3C)ccc2[nH]1 ZINC000005890864 170150900 /nfs/dbraw/zinc/15/09/00/170150900.db2.gz GJCYCOUCOACHQW-SOUGYIBCSA-N 0 0 281.323 3.194 1 10 CGCFRN CCC(O)(CC)C(=O)N=NC1C(=O)Nc2ccccc21 ZINC000013120279 170533764 /nfs/dbraw/zinc/53/37/64/170533764.db2.gz GVHNFVWSMDAHRL-MSUUIHNZSA-N 0 0 275.308 3.035 1 10 CGCFRN Oc1ccc2nc(-c3ccc(O)c(O)c3)sc2c1 ZINC000029406811 171597320 /nfs/dbraw/zinc/59/73/20/171597320.db2.gz MCKWUTRQXDCRFM-UHFFFAOYSA-N 0 0 259.286 3.080 1 10 CGCFRN Cn1c(Sc2ncc([N+](=O)[O-])s2)nc2ccccc21 ZINC000040430690 174259687 /nfs/dbraw/zinc/25/96/87/174259687.db2.gz DDBWGXCAAUZVFI-UHFFFAOYSA-N 0 0 292.345 3.089 1 10 CGCFRN Cc1ccc2c(c1)c1c(n(C)c2=O)-c2ccccc2C1=O ZINC000028955781 171581508 /nfs/dbraw/zinc/58/15/08/171581508.db2.gz PTUIVJOOBSKKAF-UHFFFAOYSA-N 0 0 275.307 3.058 1 10 CGCFRN Cc1nc(-c2ccc(O)c(O)c2)cc2cc(O)c(O)cc12 ZINC000045299318 175355166 /nfs/dbraw/zinc/35/51/66/175355166.db2.gz CWFMJAJVCKLWBK-UHFFFAOYSA-N 0 0 283.283 3.033 1 10 CGCFRN CN1N=C(c2ccc(O)cc2)C[C@@H]1c1cccc(F)c1 ZINC000096921812 185131087 /nfs/dbraw/zinc/13/10/87/185131087.db2.gz YJNXUJQSTUEYGU-MRXNPFEDSA-N 0 0 270.307 3.312 1 10 CGCFRN CCC[C@H](C)n1c(C)nc2c1C(=O)c1ccccc1C2=O ZINC000005501853 170105050 /nfs/dbraw/zinc/10/50/50/170105050.db2.gz QJQFFLAMFYEEEG-JTQLQIEISA-N 0 0 282.343 3.328 1 10 CGCFRN Nc1ccc(NC(=O)Nc2ccnc3ccccc32)cc1 ZINC000029554564 171603270 /nfs/dbraw/zinc/60/32/70/171603270.db2.gz DRJKKIIXPYMQDO-UHFFFAOYSA-N 0 0 278.315 3.461 1 10 CGCFRN CC[C@H](c1ccc(O)c(O)c1)c1ccc(O)c(OC)c1 ZINC000072142916 176324249 /nfs/dbraw/zinc/32/42/49/176324249.db2.gz OTLAADMCZYSNQL-GFCCVEGCSA-N 0 0 274.316 3.354 1 10 CGCFRN CCOC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000095615482 185016121 /nfs/dbraw/zinc/01/61/21/185016121.db2.gz BFRWWAGLFICHEG-UHFFFAOYSA-N 0 0 261.296 3.410 1 10 CGCFRN Cc1nc2c(c3c1C(=O)c1ccccc1C3=O)CCCC2 ZINC000169306900 188656243 /nfs/dbraw/zinc/65/62/43/188656243.db2.gz HYKCNGWVUQZDJC-UHFFFAOYSA-N 0 0 277.323 3.044 1 10 CGCFRN C[C@H]1CCCc2c3c(cnc21)C(=O)c1ccccc1C3=O ZINC000169306899 188656523 /nfs/dbraw/zinc/65/65/23/188656523.db2.gz FBNPURBYGPWDMG-JTQLQIEISA-N 0 0 277.323 3.297 1 10 CGCFRN Cc1ccc([C@H](C)C/C=C/C(C)(C)O)c(O)c1O ZINC000013377478 560215646 /nfs/dbraw/zinc/21/56/46/560215646.db2.gz ZTLNAPYLFAYUEJ-NAZIUFLLSA-N 0 0 250.338 3.227 1 10 biogenic,in-vitro CGCFRN Cc1ccc([C@H]2CC(c3ccc(O)cc3O)=NN2C)cc1 ZINC000096921784 185131705 /nfs/dbraw/zinc/13/17/05/185131705.db2.gz NUNCAFOYGRAGIN-MRXNPFEDSA-N 0 0 282.343 3.187 1 10 CGCFRN OCc1ccccc1NCc1cc2occc2cc1O ZINC000028007657 171543770 /nfs/dbraw/zinc/54/37/70/171543770.db2.gz ZCKRVNWVDSBFMV-UHFFFAOYSA-N 0 0 269.300 3.243 1 10 CGCFRN Oc1ccc(-c2ccc3cc(O)c(O)cc3c2)cc1O ZINC000006535080 170211289 /nfs/dbraw/zinc/21/12/89/170211289.db2.gz RHRGPVYNLSTBIN-UHFFFAOYSA-N 0 0 268.268 3.329 1 10 CGCFRN Nc1n[nH]c(N)c1/N=N/c1cccc2ccccc21 ZINC000036152740 172476807 /nfs/dbraw/zinc/47/68/07/172476807.db2.gz ULGBLRQVUYBYQK-WUKNDPDISA-N 0 0 252.281 3.143 1 10 CGCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc(F)cc1 ZINC000064415735 519638557 /nfs/dbraw/zinc/63/85/57/519638557.db2.gz SHHZJJQDHIHCBM-QGZVFWFLSA-N 0 0 298.317 3.229 1 10 CGCFRN CN(C)c1ccc2c(c1)N(C(N)=O)c1ccccc1C=C2 ZINC000103231511 185818180 /nfs/dbraw/zinc/81/81/80/185818180.db2.gz KKBUUGYXOMXBPI-UHFFFAOYSA-N 0 0 279.343 3.453 1 10 CGCFRN C[C@@H]1CCCc2c3c(cnc21)C(=O)c1ccccc1C3=O ZINC000169306898 188656476 /nfs/dbraw/zinc/65/64/76/188656476.db2.gz FBNPURBYGPWDMG-SNVBAGLBSA-N 0 0 277.323 3.297 1 10 CGCFRN CC[C@@H](c1ccc(O)c(O)c1)c1ccc(O)c(OC)c1 ZINC000072142915 176324215 /nfs/dbraw/zinc/32/42/15/176324215.db2.gz OTLAADMCZYSNQL-LBPRGKRZSA-N 0 0 274.316 3.354 1 10 CGCFRN C[C@]12CC[C@H]3c4ccc(O)c(O)c4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000003871019 574412107 /nfs/dbraw/zinc/41/21/07/574412107.db2.gz QOZFCKXEVSGWGS-PHRGQOSZSA-N 0 0 288.387 3.315 1 10 endogenous,in-man CGCFRN CN1N=C(c2ccc(O)cc2O)C[C@@H]1c1ccc(F)cc1 ZINC000096921778 185131015 /nfs/dbraw/zinc/13/10/15/185131015.db2.gz PWCUXLCHLIAMBR-OAHLLOKOSA-N 0 0 286.306 3.018 1 10 CGCFRN CN1N=C(c2ccc(O)cc2O)C[C@H]1c1cccc(F)c1 ZINC000096921775 185131374 /nfs/dbraw/zinc/13/13/74/185131374.db2.gz VBXNHXIIDPROQX-HNNXBMFYSA-N 0 0 286.306 3.018 1 10 CGCFRN Cc1csc2ncnc(NCCc3ccc(N)cc3)c12 ZINC000027873369 171535313 /nfs/dbraw/zinc/53/53/13/171535313.db2.gz XOBPNABJRJJZNE-UHFFFAOYSA-N 0 0 284.388 3.237 1 10 CGCFRN COc1cccc2c1ncc1c2C(=O)c2ccccc2C1=O ZINC000073221832 176462654 /nfs/dbraw/zinc/46/26/54/176462654.db2.gz KQUGWTKIUDGQNM-UHFFFAOYSA-N 0 0 289.290 3.019 1 10 CGCFRN Cc1cc(C)c2c(N=NN3CCCCC3)n[nH]c2n1 ZINC000101124767 278666041 /nfs/dbraw/zinc/66/60/41/278666041.db2.gz JBICABPBRPGFNV-ZCXUNETKSA-N 0 0 258.329 3.059 1 10 CGCFRN COc1cc2cc(O)c(O)c(OC)c2c2c(O)cccc12 ZINC000028971873 560091513 /nfs/dbraw/zinc/09/15/13/560091513.db2.gz GSABLXRGQAKZDS-UHFFFAOYSA-N 0 0 286.283 3.127 1 10 biogenic,in-vitro CGCFRN Cc1ccccc1N1N=C2COc3ccccc3C=C2C1=O ZINC000103256961 185822115 /nfs/dbraw/zinc/82/21/15/185822115.db2.gz UJXZQSHGZGTDHH-UHFFFAOYSA-N 0 0 290.322 3.174 1 10 CGCFRN Cc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2C)cc1 ZINC000096921819 185131332 /nfs/dbraw/zinc/13/13/32/185131332.db2.gz MFKWYYUBKVJOGN-KRWDZBQOSA-N 0 0 266.344 3.482 1 10 CGCFRN COC1C=C(c2ccccc2)C(=O)C(=O)[C@@H]1c1ccccc1 ZINC000101722681 185755917 /nfs/dbraw/zinc/75/59/17/185755917.db2.gz AXYKUSLHKJFTSV-DOTOQJQBSA-N 0 0 292.334 3.236 1 10 CGCFRN Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000105092591 186041677 /nfs/dbraw/zinc/04/16/77/186041677.db2.gz DWHQAQRALOBRLS-ISLYRVAYSA-N 0 0 279.303 3.163 1 10 CGCFRN O=[S@@](/C=C/c1ccc(O)c(O)c1)Cc1ccccc1 ZINC000169337027 188659377 /nfs/dbraw/zinc/65/93/77/188659377.db2.gz OMRSMXKKEUZTSL-SGQUHAKNSA-N 0 0 274.341 3.017 1 10 CGCFRN CN(C)c1ccc(/C=C2/C(=O)Nc3cc(F)ccc32)cc1 ZINC000026819907 171499975 /nfs/dbraw/zinc/49/99/75/171499975.db2.gz LOKIDPYAWKSLHG-OQLLNIDSSA-N 0 0 282.318 3.384 1 10 CGCFRN Nc1ccc(C[C@@H]2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1 ZINC000096938715 185132898 /nfs/dbraw/zinc/13/28/98/185132898.db2.gz OSXVPYQOIYICJC-JLSDUUJJSA-N 0 0 291.398 3.494 1 10 CGCFRN Cc1nc(C(C)C)cc2c1C(=O)c1ccccc1C2=O ZINC000096934757 185132732 /nfs/dbraw/zinc/13/27/32/185132732.db2.gz QHQSKHJTJNUGFQ-UHFFFAOYSA-N 0 0 265.312 3.289 1 10 CGCFRN CN1N=C(c2ccc(O)cc2O)C[C@@H]1c1cccc(F)c1 ZINC000096921776 185131348 /nfs/dbraw/zinc/13/13/48/185131348.db2.gz VBXNHXIIDPROQX-OAHLLOKOSA-N 0 0 286.306 3.018 1 10 CGCFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(CO)cccc21 ZINC000014719974 290868110 /nfs/dbraw/zinc/86/81/10/290868110.db2.gz RVBZKTGBLGUYDC-UHFFFAOYSA-N 0 0 292.290 3.280 1 10 biogenic,in-vitro CGCFRN O=[S@](/C=C/c1ccc(O)c(O)c1)Cc1ccccc1 ZINC000169337028 188659469 /nfs/dbraw/zinc/65/94/69/188659469.db2.gz OMRSMXKKEUZTSL-CSHXORCISA-N 0 0 274.341 3.017 1 10 CGCFRN Cn1ccc2c1ccc1c2CCN1C(=O)Nc1cccnc1 ZINC000000005993 169505084 /nfs/dbraw/zinc/50/50/84/169505084.db2.gz WWORPZXUCHHSOT-UHFFFAOYSA-N 0 0 292.342 3.168 1 10 CGCFRN Oc1cccc(-c2ccc3c(ccc(O)c3O)c2)c1O ZINC000053314620 526356135 /nfs/dbraw/zinc/35/61/35/526356135.db2.gz BYZVMPZTQDCIPB-UHFFFAOYSA-N 0 0 268.268 3.329 1 10 CGCFRN CN1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc(F)cc1 ZINC000096921814 185130881 /nfs/dbraw/zinc/13/08/81/185130881.db2.gz YMHTURNNYYRQBS-MRXNPFEDSA-N 0 0 270.307 3.312 1 10 CGCFRN Cc1cccc([C@H]2CC(c3ccc(O)cc3O)=NN2C)c1 ZINC000096921782 185131566 /nfs/dbraw/zinc/13/15/66/185131566.db2.gz XLJJZTFXLAVQNM-MRXNPFEDSA-N 0 0 282.343 3.187 1 10 CGCFRN Cc1cc(-c2nnc3n2CCC3)c(C)n1-c1ccccc1 ZINC000005986617 170165721 /nfs/dbraw/zinc/16/57/21/170165721.db2.gz LJFJOPIBOUQNIH-UHFFFAOYSA-N 0 0 278.359 3.299 1 10 CGCFRN COc1ccc2c(c1)OCc1c3cc(O)c(O)cc3oc1-2 ZINC000014820617 560226889 /nfs/dbraw/zinc/22/68/89/560226889.db2.gz FLLWZPMYUAPJEA-UHFFFAOYSA-N 0 0 284.267 3.412 1 10 biogenic,in-vitro CGCFRN Cc1cccc([C@H]2CC(c3ccc(O)cc3)=NN2C)c1 ZINC000096921818 185130660 /nfs/dbraw/zinc/13/06/60/185130660.db2.gz CSSWFQGROCXZGI-QGZVFWFLSA-N 0 0 266.344 3.482 1 10 CGCFRN CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1F ZINC000096921809 185130956 /nfs/dbraw/zinc/13/09/56/185130956.db2.gz GRAQJDUGZRFSIW-INIZCTEOSA-N 0 0 270.307 3.312 1 10 CGCFRN Cc1cc2c(c(C)c1)NC(=O)C2N=NC1=NC(=O)CS1 ZINC000102542290 185780145 /nfs/dbraw/zinc/78/01/45/185780145.db2.gz CBAWVODPLFZBDI-MSUUIHNZSA-N 0 0 288.332 3.203 1 10 CGCFRN Cc1cccc([C@@H]2COc3cc(O)c(O)cc3C2)c1 ZINC000028875503 171579514 /nfs/dbraw/zinc/57/95/14/171579514.db2.gz FIBYBKYAFBKXSE-ZDUSSCGKSA-N 0 0 256.301 3.125 1 10 CGCFRN Cc1ccc2oc(=O)c(-c3ccc(O)c(O)c3)cc2c1 ZINC000096908579 185127307 /nfs/dbraw/zinc/12/73/07/185127307.db2.gz UYGKNIJCEQYOBR-UHFFFAOYSA-N 0 0 268.268 3.180 1 10 CGCFRN CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccc(F)cc1 ZINC000096921813 185131533 /nfs/dbraw/zinc/13/15/33/185131533.db2.gz YMHTURNNYYRQBS-INIZCTEOSA-N 0 0 270.307 3.312 1 10 CGCFRN COc1ccc2c(c1)SC[C@H](c1ccc(O)c(O)c1)O2 ZINC000169341218 188659664 /nfs/dbraw/zinc/65/96/64/188659664.db2.gz IOQSBADQEMGURY-CQSZACIVSA-N 0 0 290.340 3.332 1 10 CGCFRN Cc1ccccc1[C@@H]1CC(c2ccc(O)cc2O)=NN1C ZINC000096921779 185130687 /nfs/dbraw/zinc/13/06/87/185130687.db2.gz BXCPXQFMCGYSKV-INIZCTEOSA-N 0 0 282.343 3.187 1 10 CGCFRN CN1N=C(c2ccc(O)cc2O)C[C@@H]1c1ccccc1F ZINC000096921774 185130810 /nfs/dbraw/zinc/13/08/10/185130810.db2.gz RNLRVCHUYIQEGC-OAHLLOKOSA-N 0 0 286.306 3.018 1 10 CGCFRN Cc1ccc([C@H]2CC(c3ccc(O)cc3)=NN2C)cc1 ZINC000096921820 185131095 /nfs/dbraw/zinc/13/10/95/185131095.db2.gz MFKWYYUBKVJOGN-QGZVFWFLSA-N 0 0 266.344 3.482 1 10 CGCFRN Cc1cccc([C@@H]2CC(c3ccc(O)cc3O)=NN2C)c1 ZINC000096921781 185131137 /nfs/dbraw/zinc/13/11/37/185131137.db2.gz XLJJZTFXLAVQNM-INIZCTEOSA-N 0 0 282.343 3.187 1 10 CGCFRN Oc1ccc2c(c1)SC[C@@H](c1ccc(O)c(O)c1)O2 ZINC000169341208 188659828 /nfs/dbraw/zinc/65/98/28/188659828.db2.gz GALVITWPPNSLNC-ZDUSSCGKSA-N 0 0 276.313 3.029 1 10 CGCFRN CC1(C)Cc2occ(C(=O)Nc3ccc(N)cc3)c2C(=O)C1 ZINC000063539350 520587176 /nfs/dbraw/zinc/58/71/76/520587176.db2.gz HWVCCOSFFLSWTL-UHFFFAOYSA-N 0 0 298.342 3.269 1 10 CGCFRN CN1N=C(c2ccc(O)cc2O)C[C@H]1c1ccc(F)cc1 ZINC000096921777 185131063 /nfs/dbraw/zinc/13/10/63/185131063.db2.gz PWCUXLCHLIAMBR-HNNXBMFYSA-N 0 0 286.306 3.018 1 10 CGCFRN Cc1nc2ccc3c(c2nc1C)C(=O)c1ccccc1C3=O ZINC000045388635 175373766 /nfs/dbraw/zinc/37/37/66/175373766.db2.gz WDHCRURNPCZZII-UHFFFAOYSA-N 0 0 288.306 3.022 1 10 in-vivo CGCFRN CC(C)Cn1ccc2c1ncnc2Oc1ccc(N)cc1 ZINC000095555789 185008196 /nfs/dbraw/zinc/00/81/96/185008196.db2.gz KNWZFVNYNUJGHE-UHFFFAOYSA-N 0 0 282.347 3.462 1 10 CGCFRN [O-]c1c(C[NH+]2CCSCC2)cc(Cl)c2cccnc12 ZINC000096916537 185130210 /nfs/dbraw/zinc/13/02/10/185130210.db2.gz ZYQCQCZKXYWSRP-UHFFFAOYSA-N 0 0 294.807 3.143 1 10 CGCFRN CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21 ZINC000034022720 171829540 /nfs/dbraw/zinc/82/95/40/171829540.db2.gz CJRZFRLQNHKDCY-ZOWXZIJZSA-N 0 0 288.347 3.067 1 10 CGCFRN CC1(C)OC(=O)C(N=Nc2ccc(Cl)cc2)C(=O)O1 ZINC000101718797 185756152 /nfs/dbraw/zinc/75/61/52/185756152.db2.gz ZYHXFNXYJNRLEF-CCEZHUSRSA-N 0 0 282.683 3.460 1 10 CGCFRN Cc1ccc([C@H]2Oc3ccc(C)cc3C(=O)C2=O)cc1 ZINC000028529396 171562853 /nfs/dbraw/zinc/56/28/53/171562853.db2.gz RCKJCKSPUXFMLQ-QGZVFWFLSA-N 0 0 266.296 3.189 1 10 CGCFRN CCOC(=O)[C@H]1Nc2c(F)cc(C)cc2[C@H]2C=CC[C@H]21 ZINC000015952458 170683540 /nfs/dbraw/zinc/68/35/40/170683540.db2.gz DDOANMDPLIQWEZ-RWSFTLGLSA-N 0 0 275.323 3.151 1 10 CGCFRN O=c1[nH]c2scc(-c3ccc(O)c(O)c3)c2n2cccc12 ZINC000040651168 174365071 /nfs/dbraw/zinc/36/50/71/174365071.db2.gz KMLUKQCUBBECCV-UHFFFAOYSA-N 0 0 298.323 3.333 1 10 CGCFRN O=c1cc(/C=C/c2cc(O)c(O)c(O)c2)oc2ccccc12 ZINC000103186557 185814878 /nfs/dbraw/zinc/81/48/78/185814878.db2.gz WDMSBBMICZFBOH-AATRIKPKSA-N 0 0 296.278 3.080 1 10 CGCFRN Nc1n[nH]c(N)c1/N=N\c1cccc(C(F)(F)F)c1 ZINC000102693160 295366000 /nfs/dbraw/zinc/36/60/00/295366000.db2.gz FYQUIQIJAHNRDC-MSUUIHNZSA-N 0 0 270.218 3.008 1 10 CGCFRN O=C1c2cccn2-c2c(-c3ccc(O)c(O)c3)csc21 ZINC000000008650 169505815 /nfs/dbraw/zinc/50/58/15/169505815.db2.gz ZJGDMPPPYUACSI-UHFFFAOYSA-N 0 0 283.308 3.161 1 10 CGCFRN Cc1nc2cc(N=Nc3c(C)n[nH]c3C)ccc2[nH]1 ZINC000005890866 170150787 /nfs/dbraw/zinc/15/07/87/170150787.db2.gz OJIDFSXLVISQLH-VHEBQXMUSA-N 0 0 254.297 3.174 1 10 CGCFRN COc1ccc(C/C=C/c2ccccc2)c(O)c1O ZINC000028712284 171571298 /nfs/dbraw/zinc/57/12/98/171571298.db2.gz SENSFZKGNDOZCU-VMPITWQZSA-N 0 0 256.301 3.362 1 10 CGCFRN Cn1cccc1/C=C/c1cnc(/C=C/c2cccn2C)cn1 ZINC000095575771 185011336 /nfs/dbraw/zinc/01/13/36/185011336.db2.gz AAOJCBSHRFMQSC-FIFLTTCUSA-N 0 0 290.370 3.494 1 10 CGCFRN Cc1ccc([C@@H]2CC(c3ccc(O)cc3O)=NN2C)cc1 ZINC000096921783 185130897 /nfs/dbraw/zinc/13/08/97/185130897.db2.gz NUNCAFOYGRAGIN-INIZCTEOSA-N 0 0 282.343 3.187 1 10 CGCFRN Oc1ccc2c(c1O)C=C[C@H]1Cc3cc(O)c(O)cc3C=C21 ZINC000085569236 560070090 /nfs/dbraw/zinc/07/00/90/560070090.db2.gz CCGIOUCMIMDPDE-VIFPVBQESA-N 0 0 294.306 3.249 1 10 biogenic,in-vitro CGCFRN COc1cc2oc(=O)cc3c4cc(O)c(O)cc4oc(c1)c23 ZINC000014820634 277858817 /nfs/dbraw/zinc/85/88/17/277858817.db2.gz KOCNWAKMXCTCIO-UHFFFAOYSA-N 0 0 298.250 3.112 1 10 CGCFRN Cc1cc(C)n2nc(N)c(/N=N\c3ccccc3)c2n1 ZINC000013144931 301259851 /nfs/dbraw/zinc/25/98/51/301259851.db2.gz XZQIKWYPMKXWAY-ZCXUNETKSA-N 0 0 266.308 3.344 1 10 CGCFRN COc1c2oc3c(c2cc(O)c1O)c(=O)oc1ccccc31 ZINC000008679936 170345177 /nfs/dbraw/zinc/34/51/77/170345177.db2.gz ZDSBVGNINXQGCZ-UHFFFAOYSA-N 0 0 298.250 3.112 1 10 CGCFRN COc1cc(CCc2ccc(N)cc2)cc(OC)c1 ZINC000034258599 171835943 /nfs/dbraw/zinc/83/59/43/171835943.db2.gz LIBKKCPPEBZEHD-UHFFFAOYSA-N 0 0 257.333 3.071 1 10 in-vivo CGCFRN CC1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2O)C1 ZINC000071332275 176125642 /nfs/dbraw/zinc/12/56/42/176125642.db2.gz IGRDRFMFJVAIOP-HNNXBMFYSA-N 0 0 280.327 3.355 1 10 CGCFRN