smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C)c(O)c2c1C(=O)c1cccc(O)c1C2=O ZINC000005535005 170109979 /nfs/dbraw/zinc/10/99/79/170109979.db2.gz ZUWBZCJYSGRWOD-UHFFFAOYSA-N 0 0 284.267 2.190 1 10 CECFRN COc1ccc(OC)c2c1C(=O)c1nccc(C)c1C2=O ZINC000040949909 174437733 /nfs/dbraw/zinc/43/77/33/174437733.db2.gz YMGYLGSPQUWPDL-UHFFFAOYSA-N 0 0 283.283 2.183 1 10 CECFRN COc1ccc2c(c1)C(=O)c1ccc3c(c1C2=O)OCO3 ZINC000040409932 174254734 /nfs/dbraw/zinc/25/47/34/174254734.db2.gz HWRLFMPJHALVKA-UHFFFAOYSA-N 0 0 282.251 2.199 1 10 CECFRN COc1cc(O)c2c(c1)C(=O)C1=CC(C)CC(O)=C1C2=O ZINC000103538754 290842806 /nfs/dbraw/zinc/84/28/06/290842806.db2.gz GDKCLRVMYLLXBX-ZANVPECISA-N 0 0 286.283 2.414 1 10 biogenic,in-vitro CECFRN O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)c(O)cc21 ZINC000014728364 290848140 /nfs/dbraw/zinc/84/81/40/290848140.db2.gz ZIKILYZOICUSQT-CQSZACIVSA-N 0 0 288.255 2.216 1 10 biogenic,in-vitro CECFRN O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1 ZINC000072112331 176317471 /nfs/dbraw/zinc/31/74/71/176317471.db2.gz VKYUNPGRRJCUNW-UHFFFAOYSA-N 0 0 297.266 2.457 1 10 CECFRN CCOC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095553046 185008710 /nfs/dbraw/zinc/00/87/10/185008710.db2.gz UACGLPKDURXNGV-UHFFFAOYSA-N 0 0 270.240 2.232 1 10 CECFRN [N-]=[N+]=NCc1cccc(Nc2nc3[nH]cnc3c(=O)[nH]2)c1 ZINC000013726269 170582309 /nfs/dbraw/zinc/58/23/09/170582309.db2.gz HGLYMNPJNOVACJ-UHFFFAOYSA-N 0 0 282.267 2.200 1 10 CECFRN CCC[C@]1(OC)OC(=O)c2c1cc(O)c(O)c2C ZINC000072178996 176334480 /nfs/dbraw/zinc/33/44/80/176334480.db2.gz CHYNVNQRYJSKBG-ZDUSSCGKSA-N 0 0 252.266 2.176 1 10 in-vitro CECFRN O=c1[nH]c2cc(O)ccc2n1Cc1cc(Cl)ccc1O ZINC000029397551 171596844 /nfs/dbraw/zinc/59/68/44/171596844.db2.gz JCZMTIXQFOLTQS-UHFFFAOYSA-N 0 0 290.706 2.443 1 10 CECFRN O=C1c2ccccc2C(=O)[C@@]2(c3ccccc3)O[C@@H]12 ZINC000036373949 172626597 /nfs/dbraw/zinc/62/65/97/172626597.db2.gz NLSNAKRUDIWZPO-JKSUJKDBSA-N 0 0 250.253 2.360 1 10 CECFRN O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc21 ZINC000095558584 185009360 /nfs/dbraw/zinc/00/93/60/185009360.db2.gz ZAOGOJVQXXXNAU-UHFFFAOYSA-N 0 0 258.229 2.046 1 10 CECFRN O=C1c2cc[nH]c2C(=O)c2c(-c3ccc(O)cc3)c[nH]c21 ZINC000045284892 175353605 /nfs/dbraw/zinc/35/36/05/175353605.db2.gz JYEWLVFVUNXESQ-UHFFFAOYSA-N 0 0 278.267 2.491 1 10 CECFRN O=C1c2ccccc2OC[C@@H]1c1ccc(O)c(O)c1 ZINC000084604583 178902978 /nfs/dbraw/zinc/90/29/78/178902978.db2.gz TWDHFIXQIBBLRM-LLVKDONJSA-N 0 0 256.257 2.457 1 10 CECFRN COn1c(CNC(=S)SC)cc2ccccc21 ZINC000038247466 174138064 /nfs/dbraw/zinc/13/80/64/174138064.db2.gz NNEJHKNYIVHPTC-UHFFFAOYSA-N 0 0 266.391 2.437 1 10 CECFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(O)O ZINC000033833089 560088110 /nfs/dbraw/zinc/08/81/10/560088110.db2.gz FHLYXVVMTLBCBD-UHFFFAOYSA-N 0 0 298.294 2.108 1 10 biogenic,in-vitro CECFRN CCn1nnnc1N[C@H](C)c1ccc(N2CCCC2)cc1 ZINC000095665398 185017188 /nfs/dbraw/zinc/01/71/88/185017188.db2.gz XEFFIWGOINESEP-GFCCVEGCSA-N 0 0 286.383 2.466 1 10 CECFRN COc1ccc(O)c2c1C(=O)c1coc(C)c1C2=O ZINC000014490613 560221954 /nfs/dbraw/zinc/22/19/54/560221954.db2.gz QRJSQPCKVDNLNN-UHFFFAOYSA-N 0 0 258.229 2.078 1 10 biogenic,in-vitro CECFRN CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1 ZINC000003203922 560188874 /nfs/dbraw/zinc/18/88/74/560188874.db2.gz VYIBOCHDJVESIU-UHFFFAOYSA-N 0 0 274.272 2.433 3 10 in-vitro CECFRN Oc1ccc([C@@H]2OCCc3cc(O)c(O)cc32)cc1O ZINC000084653708 178910544 /nfs/dbraw/zinc/91/05/44/178910544.db2.gz OLEHILHKGHOVLE-HNNXBMFYSA-N 0 0 274.272 2.171 1 10 CECFRN CO[C@]12C=C[C@H](CC1)[C@H]1C(=O)c3cccc(O)c3C(=O)[C@@H]12 ZINC000004568280 169984856 /nfs/dbraw/zinc/98/48/56/169984856.db2.gz DTYOKLBFUMXVCM-GBACBWQJSA-N 0 0 284.311 2.369 1 10 CECFRN O=C1c2ccccc2OC[C@H]1c1ccc(O)c(O)c1 ZINC000084604581 178903385 /nfs/dbraw/zinc/90/33/85/178903385.db2.gz TWDHFIXQIBBLRM-NSHDSACASA-N 0 0 256.257 2.457 1 10 CECFRN CC1=CC2=NC(=O)C(=CNc3ccccc3F)C(=O)N2C=C1 ZINC000103278760 185825381 /nfs/dbraw/zinc/82/53/81/185825381.db2.gz GWCYOETUAUESBS-PKNBQFBNSA-N 0 0 297.289 2.362 1 10 CECFRN O=C1c2c(ccc(O)c2O)CN1C1Cc2ccccc2C1 ZINC000045334455 175360838 /nfs/dbraw/zinc/36/08/38/175360838.db2.gz IJHLSOWFWJZOJD-UHFFFAOYSA-N 0 0 281.311 2.221 1 10 CECFRN Oc1ccc2c(c1)C[C@@H]1c3cc(O)c(O)cc3CCN1C2 ZINC000096930029 185131838 /nfs/dbraw/zinc/13/18/38/185131838.db2.gz RIEBJAWIEINKIS-OAHLLOKOSA-N 0 0 283.327 2.459 1 10 CECFRN Oc1cc2c(cc1O)[C@@H]1Cc3cccc(O)c3CN1CC2 ZINC000096930031 185132519 /nfs/dbraw/zinc/13/25/19/185132519.db2.gz SJCUJBCYBXGZOY-AWEZNQCLSA-N 0 0 283.327 2.459 1 10 CECFRN O=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)O2 ZINC000013339712 290848506 /nfs/dbraw/zinc/84/85/06/290848506.db2.gz GVZIWSSFZNAGTN-AWEZNQCLSA-N 0 0 258.229 2.380 1 10 endogenous,in-man CECFRN Cc1cc(CN(C)CC(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000095614985 185016158 /nfs/dbraw/zinc/01/61/58/185016158.db2.gz GTOBCWQFLJRCDF-UHFFFAOYSA-N 0 0 289.354 2.150 1 10 CECFRN O=C1c2c(nc3ccc(Cl)cn32)-c2ccncc2C1=O ZINC000096933178 185131786 /nfs/dbraw/zinc/13/17/86/185131786.db2.gz BTMUWZKDNPGOAF-UHFFFAOYSA-N 0 0 283.674 2.429 1 10 CECFRN Nc1ccc(CCN2C(=O)C[C@@H](c3ccccc3)C2=O)cc1 ZINC000169332913 188659551 /nfs/dbraw/zinc/65/95/51/188659551.db2.gz IAEHZIGCNGYADA-INIZCTEOSA-N 0 0 294.354 2.354 1 10 CECFRN COc1c2c(cc(O)c1OC)C(=O)c1c-2nccc1C ZINC000006071993 170174226 /nfs/dbraw/zinc/17/42/26/170174226.db2.gz BZDOUYRDEWHTCN-UHFFFAOYSA-N 0 0 271.272 2.324 1 10 CECFRN Cc1cccn2c1nc1c2C(=O)C(=O)c2cccnc2-1 ZINC000028651716 171569433 /nfs/dbraw/zinc/56/94/33/171569433.db2.gz VPBRLYVYYCPCCW-UHFFFAOYSA-N 0 0 263.256 2.084 1 10 CECFRN COc1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O ZINC000014814381 560226535 /nfs/dbraw/zinc/22/65/35/560226535.db2.gz NNCFIAAUBKRACV-UHFFFAOYSA-N 0 0 284.267 2.190 1 10 biogenic,in-vitro CECFRN COc1c(O)c(C)cc2c1C(=O)c1ccc([O-])cc1C2=O ZINC000015063125 560228176 /nfs/dbraw/zinc/22/81/76/560228176.db2.gz YOLAXMPGPQVJLK-UHFFFAOYSA-N 0 0 284.267 2.190 1 10 biogenic,in-vitro CECFRN c1ccc(/N=N/N2CCN(c3ncccn3)CC2)cc1 ZINC000045299263 134915532 /nfs/dbraw/zinc/91/55/32/134915532.db2.gz VSKRASZPTYBUAP-ISLYRVAYSA-N 0 0 268.324 2.298 1 10 CECFRN NC(=S)N=NC1C(=O)Nc2cc(F)c(F)cc21 ZINC000013126767 170534601 /nfs/dbraw/zinc/53/46/01/170534601.db2.gz PXVXRUMAMVILSO-PFONDFGASA-N 0 0 256.237 2.479 1 10 CECFRN O=C(NCc1cccc(O)c1)c1cc2cc(O)c(O)cc2[nH]1 ZINC000027549366 171520748 /nfs/dbraw/zinc/52/07/48/171520748.db2.gz CEOPOHZFPYCFPF-UHFFFAOYSA-N 0 0 298.298 2.215 1 10 CECFRN COc1oc2c(c1OC)C(=O)C(=O)c1ccccc1-2 ZINC000013410069 290844686 /nfs/dbraw/zinc/84/46/86/290844686.db2.gz SYJUBSQKAFMRSZ-UHFFFAOYSA-N 0 0 258.229 2.343 1 10 biogenic,in-vitro CECFRN N=C1/C(=C/c2ccc(F)cc2)C(=O)N=C2SC=NN21 ZINC000005538301 170110387 /nfs/dbraw/zinc/11/03/87/170110387.db2.gz VTCRDKQPEIGYJU-KQIWNXFLSA-N 0 0 274.280 2.075 1 10 CECFRN COc1cccc2c1C(=O)c1ccc3c(c1C2=O)OCO3 ZINC000014775107 170644752 /nfs/dbraw/zinc/64/47/52/170644752.db2.gz FUTFGPRGXGYEAF-UHFFFAOYSA-N 0 0 282.251 2.199 1 10 CECFRN Nc1ccc(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)cc1 ZINC000040980008 174445670 /nfs/dbraw/zinc/44/56/70/174445670.db2.gz UHRAEGYXNKUFNS-UHFFFAOYSA-N 0 0 297.274 2.157 1 10 CECFRN O=c1c(O)ccc2oc(C[NH2+]Cc3ccccc3)cc([O-])c1-2 ZINC000071341145 176130508 /nfs/dbraw/zinc/13/05/08/176130508.db2.gz XPKUNHMCCOXFDZ-UHFFFAOYSA-N 0 0 297.310 2.494 1 10 CECFRN COc1cccc2c1C(=O)c1c(O)c(OC)c(C)cc1C2=O ZINC000014814130 277459380 /nfs/dbraw/zinc/45/93/80/277459380.db2.gz QEDHFSLDPVSXCP-UHFFFAOYSA-N 0 0 298.294 2.493 1 10 CECFRN O=C1c2ccccc2C(=O)c2cc3c(cc21)CS(=O)C3 ZINC000005883239 170149799 /nfs/dbraw/zinc/14/97/99/170149799.db2.gz NHWRZAVVCMOKNF-UHFFFAOYSA-N 0 0 282.320 2.224 1 10 CECFRN O=C1C(=C2CCCN2)C(c2ccc[nH]2)=NN1c1ccccc1 ZINC000006582761 170215864 /nfs/dbraw/zinc/21/58/64/170215864.db2.gz JODJDJQWBKLRFO-SQFISAMPSA-N 0 0 292.342 2.403 1 10 CECFRN CC(=O)c1c2ccccn2c2c1C(=O)c1cccnc1C2=O ZINC000040394333 174252796 /nfs/dbraw/zinc/25/27/96/174252796.db2.gz YAQCCSGFBJCUTD-UHFFFAOYSA-N 0 0 290.278 2.312 1 10 CECFRN O=c1cc(-c2ccc(O)c(O)c2)c2c(O)cc(O)cc2o1 ZINC000013340142 560214647 /nfs/dbraw/zinc/21/46/47/560214647.db2.gz MTPPEXKSTZLWHU-UHFFFAOYSA-N 0 0 286.239 2.282 1 10 biogenic,in-vitro CECFRN Cc1cc(N)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1 ZINC000028822426 581091380 /nfs/dbraw/zinc/09/13/80/581091380.db2.gz UWMQPYVHFSVPRM-UHFFFAOYSA-N 0 0 299.282 2.467 1 10 CECFRN COc1cc2c(cc1N)C(=O)c1ccccc1C2=O ZINC000095592359 185013880 /nfs/dbraw/zinc/01/38/80/185013880.db2.gz NWBQSTLSGBGAKG-UHFFFAOYSA-N 0 0 253.257 2.053 1 10 CECFRN Oc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[C@@H](C2)N1)OCO4 ZINC000027865982 171534663 /nfs/dbraw/zinc/53/46/63/171534663.db2.gz PKRCIVOCUNHSBA-CHWSQXEVSA-N 0 0 297.310 2.311 1 10 CECFRN Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21 ZINC000096929600 185132010 /nfs/dbraw/zinc/13/20/10/185132010.db2.gz FXHKEDRULQVBFW-UHFFFAOYSA-N 0 0 285.299 2.398 1 10 CECFRN COc1cc(O)c2c(=O)oc3cc(O)c(O)cc3c2c1 ZINC000045347761 175361674 /nfs/dbraw/zinc/36/16/74/175361674.db2.gz CBQSPNLMOXKZHJ-UHFFFAOYSA-N 0 0 274.228 2.072 1 10 CECFRN COc1cc2c(cc1O)C(=O)c1c(O)c(C)ccc1C2=O ZINC000014814393 290843539 /nfs/dbraw/zinc/84/35/39/290843539.db2.gz BVNMMZKNCPOEFW-UHFFFAOYSA-N 0 0 284.267 2.190 1 10 biogenic,in-vitro CECFRN Oc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[C@H](C2)O1 ZINC000006524640 170209754 /nfs/dbraw/zinc/20/97/54/170209754.db2.gz LEIBYHQUQBIAHJ-HOTGVXAUSA-N 0 0 286.283 2.420 1 10 CECFRN OCc1ccccc1NCc1cc2c(cc1O)CCO2 ZINC000028009083 171544117 /nfs/dbraw/zinc/54/41/17/171544117.db2.gz AJGSUGLYPZWESM-UHFFFAOYSA-N 0 0 271.316 2.432 1 10 CECFRN Cc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000038778360 174155502 /nfs/dbraw/zinc/15/55/02/174155502.db2.gz PKUBGLYEOAJPEG-UHFFFAOYSA-N 0 0 268.268 2.490 1 10 CECFRN O=C1NC(=S)S[C@@H]1Cc1c[nH]c2ccccc12 ZINC000143157912 187911154 /nfs/dbraw/zinc/91/11/54/187911154.db2.gz AXRZXCWUODAEQB-SNVBAGLBSA-N 0 0 262.359 2.227 1 10 CECFRN COc1ccccc1[C@@]12O[C@@H]1C(=O)c1ccccc1C2=O ZINC000169327692 188658690 /nfs/dbraw/zinc/65/86/90/188658690.db2.gz MSPNONLGWLLOJR-SJORKVTESA-N 0 0 280.279 2.369 1 10 CECFRN Cc1cc(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c12 ZINC000014761284 170644641 /nfs/dbraw/zinc/64/46/41/170644641.db2.gz REMPMEBGVJJOHV-UHFFFAOYSA-N 0 0 274.228 2.077 1 10 CECFRN O=C(NC1CC1)c1ccc(-c2ccc(O)c(O)c2)o1 ZINC000040393493 174252333 /nfs/dbraw/zinc/25/23/33/174252333.db2.gz QKYDWYJRAAWEOJ-UHFFFAOYSA-N 0 0 259.261 2.250 1 10 CECFRN COc1cc2c(c(O)c1C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000014779932 560226297 /nfs/dbraw/zinc/22/62/97/560226297.db2.gz XNUGMXPCSPSWTH-UHFFFAOYSA-N 0 0 298.294 2.499 1 10 biogenic,in-vitro CECFRN O=C1c2ccccc2C(=O)c2c(NC[C@H]3CO3)cccc21 ZINC000005593841 170117242 /nfs/dbraw/zinc/11/72/42/170117242.db2.gz IQWLKDBTUNXTFR-JTQLQIEISA-N 0 0 279.295 2.273 1 10 CECFRN C[n+]1c2ccccc2c(NCC(=O)[O-])c2ccccc21 ZINC000005884113 170149791 /nfs/dbraw/zinc/14/97/91/170149791.db2.gz YTHFZXKFZBDXIN-UHFFFAOYSA-O 0 0 267.308 2.314 1 10 CECFRN COc1cc(O)c2c(=O)oc3c(O)c(O)cc(C)c3c2c1 ZINC000040938655 277385948 /nfs/dbraw/zinc/38/59/48/277385948.db2.gz BVYAURIYXKOUPX-UHFFFAOYSA-N 0 0 288.255 2.380 1 10 CECFRN COc1c(O)cc2c(c1OC)C(=O)c1ccc(C)cc1C2=O ZINC000095559150 185009278 /nfs/dbraw/zinc/00/92/78/185009278.db2.gz SDORPFNPHNOSFS-UHFFFAOYSA-N 0 0 298.294 2.493 1 10 CECFRN CCn1nnnc1N[C@@H](C)c1ccc(N2CCCC2)cc1 ZINC000095665396 185017208 /nfs/dbraw/zinc/01/72/08/185017208.db2.gz XEFFIWGOINESEP-LBPRGKRZSA-N 0 0 286.383 2.466 1 10 CECFRN Cc1cc(C)c2c(n1)N[C@@H](c1ccccc1O)NC2=O ZINC000040408484 174253953 /nfs/dbraw/zinc/25/39/53/174253953.db2.gz LSAIWXXDYBCVPM-CYBMUJFWSA-N 0 0 269.304 2.258 1 10 CECFRN CN(C)/C=C/c1cncc2c1C(=O)c1ccccc1C2=O ZINC000096934750 185132812 /nfs/dbraw/zinc/13/28/12/185132812.db2.gz FZYBWFVWDLGSHI-BQYQJAHWSA-N 0 0 278.311 2.389 1 10 CECFRN COc1ccc(/N=N/C(=O)N[C@@H](CC(C)C)C(N)=O)cc1 ZINC000005839089 170145524 /nfs/dbraw/zinc/14/55/24/170145524.db2.gz BUIWSFNYUVKSLU-HNAMICAMSA-N 0 0 292.339 2.389 1 10 CECFRN Cc1cc(C)c2c(n1)N[C@H](c1ccccc1O)NC2=O ZINC000040408488 174254200 /nfs/dbraw/zinc/25/42/00/174254200.db2.gz LSAIWXXDYBCVPM-ZDUSSCGKSA-N 0 0 269.304 2.258 1 10 CECFRN O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1 ZINC000045387849 175373995 /nfs/dbraw/zinc/37/39/95/175373995.db2.gz ILEKMJJREWCPRD-UHFFFAOYSA-N 0 0 268.272 2.330 1 10 CECFRN O=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O ZINC000072113007 176317892 /nfs/dbraw/zinc/31/78/92/176317892.db2.gz JABMQYLMUUGRPZ-UHFFFAOYSA-N 0 0 297.266 2.457 1 10 CECFRN O=C1C[C@H](c2ccc(O)cc2)Oc2c(O)c(O)cc(O)c21 ZINC000014728446 560225465 /nfs/dbraw/zinc/22/54/65/560225465.db2.gz NUNODKNZSZKXGY-GFCCVEGCSA-N 0 0 288.255 2.216 1 10 biogenic,in-vitro CECFRN O=C1c2ccccc2C(=O)[C@@]2(c3cccc([N+](=O)[O-])c3)O[C@@H]12 ZINC000169327658 188658620 /nfs/dbraw/zinc/65/86/20/188658620.db2.gz ZVSPEFWXKKGGJD-JKSUJKDBSA-N 0 0 295.250 2.268 1 10 CECFRN O=C1c2ccccc2C(=O)c2c(NC[C@@H]3CO3)cccc21 ZINC000005593840 170117200 /nfs/dbraw/zinc/11/72/00/170117200.db2.gz IQWLKDBTUNXTFR-SNVBAGLBSA-N 0 0 279.295 2.273 1 10 CECFRN CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1 ZINC000003978516 560192575 /nfs/dbraw/zinc/19/25/75/560192575.db2.gz GIPLQLQEWXCSIX-UHFFFAOYSA-N 0 0 274.272 2.433 3 10 in-vitro CECFRN CCc1nn(C)c(C(=O)NCc2ccc(N)cc2)c1Cl ZINC000103194828 185815578 /nfs/dbraw/zinc/81/55/78/185815578.db2.gz OFRMLHDLSIRKMH-UHFFFAOYSA-N 0 0 292.770 2.148 1 10 CECFRN CC(C)OC(=O)C(C(=O)OC(C)C)=C(C=S)C=S ZINC000067172170 362903468 /nfs/dbraw/zinc/90/34/68/362903468.db2.gz MLAFWZQBUGFSBZ-UHFFFAOYSA-N 0 0 288.390 2.186 2 10 CECFRN O=c1c(O)c2[nH]cccc-2c2c1C(=O)c1ccccc1C2=O ZINC000006117130 296440188 /nfs/dbraw/zinc/44/01/88/296440188.db2.gz JROURLWMOZCGJV-UHFFFAOYSA-N 0 0 291.262 2.421 1 10 in-vitro CECFRN COc1cc2c(cc1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000095587276 185012139 /nfs/dbraw/zinc/01/21/39/185012139.db2.gz AFJCDJQZSMAART-UHFFFAOYSA-N 0 0 283.239 2.379 1 10 CECFRN Cc1c([N+](=O)N=C(N)[O-])c(-c2cccs2)nn1C ZINC000071331118 176124676 /nfs/dbraw/zinc/12/46/76/176124676.db2.gz IOPDUMRQJDYZNU-SQFISAMPSA-N 0 0 265.298 2.130 1 10 CECFRN COc1ccc2c(c1)C(=O)c1ccc(OC)c(O)c1C2=O ZINC000014775112 560226131 /nfs/dbraw/zinc/22/61/31/560226131.db2.gz BPNMEZKFWZNCLT-UHFFFAOYSA-N 0 0 284.267 2.185 1 10 biogenic,in-vitro CECFRN O=C1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1 ZINC000103538576 290848495 /nfs/dbraw/zinc/84/84/95/290848495.db2.gz MBKCCFSHAHNZMT-UHFFFAOYSA-N 0 0 288.255 2.371 1 10 biogenic,in-vitro CECFRN O=C1Nc2ccccc2/C1=C\c1ccc(O)c(O)c1O ZINC000071330537 176124360 /nfs/dbraw/zinc/12/43/60/176124360.db2.gz WAXANFYRHQMBQV-JXMROGBWSA-N 0 0 269.256 2.296 1 10 CECFRN Cc1csc(=NNS(=O)(=O)c2ccc(C)cc2)[nH]1 ZINC000064454490 526394912 /nfs/dbraw/zinc/39/49/12/526394912.db2.gz KECWEEFWVGLRLS-UHFFFAOYSA-N 0 0 283.378 2.065 1 10 CECFRN Oc1cccc([C@H]2CC(c3ccc(O)cc3O)=NN2)c1 ZINC000095590853 185014639 /nfs/dbraw/zinc/01/46/39/185014639.db2.gz SAZRINUAYIPJNY-CYBMUJFWSA-N 0 0 270.288 2.242 1 10 CECFRN Cc1cc2c(cc1N1CCCCC1)NC1=NC(=O)CN1C2 ZINC000029206669 134754114 /nfs/dbraw/zinc/75/41/14/134754114.db2.gz YFXRTXJWCAUCBU-UHFFFAOYSA-N 0 0 284.363 2.109 1 10 CECFRN CCn1cc(C(N)=O)c(=O)c2ccc(-c3cccnc3)cc21 ZINC000005848249 170146926 /nfs/dbraw/zinc/14/69/26/170146926.db2.gz KMZDRFZHOFPIBY-UHFFFAOYSA-N 0 0 293.326 2.182 1 10 CECFRN O=C1c2ccc(O)c(O)c2C(=O)N1[C@@H]1CCc2ccccc21 ZINC000045321673 175359780 /nfs/dbraw/zinc/35/97/80/175359780.db2.gz ANEUNEGOGJPVGI-GFCCVEGCSA-N 0 0 295.294 2.381 1 10 CECFRN Oc1ccc([C@H]2COc3c(ccc(O)c3O)C2)cc1O ZINC000064549061 526353467 /nfs/dbraw/zinc/35/34/67/526353467.db2.gz WPIRLNGTDPHQFI-SNVBAGLBSA-N 0 0 274.272 2.228 1 10 CECFRN Oc1ccc2c(c1)C[C@H]1c3cc(O)c(O)cc3CCN1C2 ZINC000096930030 185132468 /nfs/dbraw/zinc/13/24/68/185132468.db2.gz RIEBJAWIEINKIS-HNNXBMFYSA-N 0 0 283.327 2.459 1 10 CECFRN Oc1cc2c(cc1O)[C@H]1Cc3cc(O)c(O)cc3[C@@H](C2)O1 ZINC000006524642 170209701 /nfs/dbraw/zinc/20/97/01/170209701.db2.gz LEIBYHQUQBIAHJ-HZPDHXFCSA-N 0 0 286.283 2.420 1 10 CECFRN COc1cccc([C@]23O[C@H]2C(=O)c2ccccc2C3=O)c1 ZINC000169327704 188658696 /nfs/dbraw/zinc/65/86/96/188658696.db2.gz ZLWOUHFRKCNNST-DLBZAZTESA-N 0 0 280.279 2.369 1 10 CECFRN Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)C[C@@H]2O ZINC000000895955 169682613 /nfs/dbraw/zinc/68/26/13/169682613.db2.gz FSYDWKPCKNCRDI-QWHCGFSZSA-N 0 0 290.271 2.066 1 10 endogenous,in-man CECFRN O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1 ZINC000045366638 175363119 /nfs/dbraw/zinc/36/31/19/175363119.db2.gz ONHOEPQQKCJUSE-UHFFFAOYSA-N 0 0 283.287 2.269 1 10 CECFRN Oc1cc2c(cc1O)[C@H]1Cc3cccc(O)c3CN1CC2 ZINC000096930032 185132202 /nfs/dbraw/zinc/13/22/02/185132202.db2.gz SJCUJBCYBXGZOY-CQSZACIVSA-N 0 0 283.327 2.459 1 10 CECFRN O=C(NC1CCCC1)c1ncoc1-c1ccc(O)c(O)c1 ZINC000040866066 174426145 /nfs/dbraw/zinc/42/61/45/174426145.db2.gz IRMGGOONQBEZFX-UHFFFAOYSA-N 0 0 288.303 2.425 1 10 CECFRN O=c1[nH]c(C=Cc2ccc(O)c(O)c2O)nc2ccccc12 ZINC000049112196 527434841 /nfs/dbraw/zinc/43/48/41/527434841.db2.gz JSYTWTNTYJMALX-SOFGYWHQSA-N 0 0 296.282 2.210 1 10 CECFRN COc1ccc2c(c1)C(=O)c1c(O)c(C)ccc1C2=O ZINC000013334402 560214493 /nfs/dbraw/zinc/21/44/93/560214493.db2.gz GKXGWTUBIPVNKR-UHFFFAOYSA-N 0 0 268.268 2.485 1 10 biogenic,in-vitro CECFRN COc1cc2c(c(O)c1OC)C(=O)c1cc(C)ccc1C2=O ZINC000014814073 560226554 /nfs/dbraw/zinc/22/65/54/560226554.db2.gz JJRFFTIWGDNKLS-UHFFFAOYSA-N 0 0 298.294 2.493 1 10 biogenic,in-vitro CECFRN NC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1O ZINC000073169336 176458535 /nfs/dbraw/zinc/45/85/35/176458535.db2.gz ABTKTFNKOBFIJS-ZDUSSCGKSA-N 0 0 297.314 2.328 1 10 CECFRN Cc1cc(=O)[nH]c2c(NN=C3C=CC(=O)C=C3)c(N)nn21 ZINC000102323645 185774698 /nfs/dbraw/zinc/77/46/98/185774698.db2.gz ULGKJVGYTSXNNV-MSUUIHNZSA-N 0 0 284.279 2.447 1 10 CECFRN Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000005933303 170157870 /nfs/dbraw/zinc/15/78/70/170157870.db2.gz JSHXITVMUADQEA-FOCLMDBBSA-N 0 0 276.321 2.332 1 10 in-vivo CECFRN O=c1[nH]n(Cc2ccccc2O)c2ccc([N+](=O)[O-])cc12 ZINC000039174824 174165217 /nfs/dbraw/zinc/16/52/17/174165217.db2.gz RZBDOGRREZWDPD-UHFFFAOYSA-N 0 0 285.259 2.404 1 10 CECFRN COc1c(O)c(O)cc2c1-c1cc(O)c(O)cc1CC2 ZINC000014650740 560223892 /nfs/dbraw/zinc/22/38/92/560223892.db2.gz MEBHAUZZIKALTB-UHFFFAOYSA-N 0 0 274.272 2.283 1 10 biogenic,in-vitro CECFRN O=NNc1ccc(S(=O)(=O)c2ccccc2)cn1 ZINC000006229421 170183998 /nfs/dbraw/zinc/18/39/98/170183998.db2.gz FNEBDIBQWMHUJB-UHFFFAOYSA-N 0 0 263.278 2.387 1 10 CECFRN CN(C)c1ccc(/C=C/c2cn(CCF)nn2)cc1 ZINC000095574291 185010156 /nfs/dbraw/zinc/01/01/56/185010156.db2.gz UZDWIFHSEAUJKX-ZZXKWVIFSA-N 0 0 260.316 2.484 1 10 CECFRN COc1cc(OC)c2c(c1)C(=O)c1occc1C2=O ZINC000038525989 174144376 /nfs/dbraw/zinc/14/43/76/174144376.db2.gz XTGKIJVFZQVMTR-UHFFFAOYSA-N 0 0 258.229 2.072 1 10 CECFRN CC1C=C2C(=O)c3cccc(O)c3C(=O)C2=C(O)C1 ZINC000100152937 560052925 /nfs/dbraw/zinc/05/29/25/560052925.db2.gz RJOOIZGQOJJWMS-ZANVPECISA-N 0 0 256.257 2.405 1 10 biogenic,in-vitro CECFRN Cc1ccc2c(c1)C(=O)c1ccc(O)c(O)c1C2=O ZINC000013334364 560214485 /nfs/dbraw/zinc/21/44/85/560214485.db2.gz QBYMXIKOVUNSHE-UHFFFAOYSA-N 0 0 254.241 2.182 1 10 biogenic,in-vitro CECFRN COc1cccc2c1C(=O)c1c(OC)cc(C=O)cc1C2=O ZINC000095591735 185013553 /nfs/dbraw/zinc/01/35/53/185013553.db2.gz NTOKRQNZZADXMV-UHFFFAOYSA-N 0 0 296.278 2.292 1 10 CECFRN Oc1ccc([C@@H]2CC(c3ccc(O)cc3O)=NN2)cc1 ZINC000095589706 185014048 /nfs/dbraw/zinc/01/40/48/185014048.db2.gz PMVTZXKZZOVTPW-ZDUSSCGKSA-N 0 0 270.288 2.242 1 10 CECFRN COc1ccc2c(c1)C(=O)c1c(O)cc(C)cc1C2=O ZINC000013334404 560214524 /nfs/dbraw/zinc/21/45/24/560214524.db2.gz CBDWBGCZJGOSMX-UHFFFAOYSA-N 0 0 268.268 2.485 1 10 biogenic,in-vitro CECFRN CCOC(=O)N1CCN(/N=N/c2ccccc2)CC1 ZINC000045284094 175353379 /nfs/dbraw/zinc/35/33/79/175353379.db2.gz YZFBHSMXHPBSAM-CCEZHUSRSA-N 0 0 262.313 2.459 1 10 CECFRN O=C1c2ccc(O)c(O)c2C(=O)N1[C@H]1CCc2ccccc21 ZINC000045245930 175336394 /nfs/dbraw/zinc/33/63/94/175336394.db2.gz ANEUNEGOGJPVGI-LBPRGKRZSA-N 0 0 295.294 2.381 1 10 CECFRN Nc1nnc2c3ccccc3c(Oc3ccc(N)cc3)nn12 ZINC000064447553 527579553 /nfs/dbraw/zinc/57/95/53/527579553.db2.gz WRXQQMQPYDIDQP-UHFFFAOYSA-N 0 0 292.302 2.234 1 10 CECFRN O=C(CCc1ccc(O)c(O)c1)Oc1cccc(O)c1O ZINC000038957372 290847711 /nfs/dbraw/zinc/84/77/11/290847711.db2.gz OPGPQCWJWJDNCX-UHFFFAOYSA-N 0 0 290.271 2.047 1 10 biogenic,in-vitro CECFRN CCOC(=O)[C@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@H]21 ZINC000195415632 130742824 /nfs/dbraw/zinc/74/28/24/130742824.db2.gz VTFJMPZCUSAADD-PXWWUCIGSA-N 0 0 259.305 2.409 1 10 CECFRN COc1ccc(/N=N/C(=O)N[C@H](CC(C)C)C(N)=O)cc1 ZINC000005962812 170163339 /nfs/dbraw/zinc/16/33/39/170163339.db2.gz BUIWSFNYUVKSLU-PFFGMESJSA-N 0 0 292.339 2.389 1 10 CECFRN COc1cc2c(c(O)c1C)C(=O)c1ccccc1C2=O ZINC000013334379 560214504 /nfs/dbraw/zinc/21/45/04/560214504.db2.gz ZWSWHELBROHJAN-UHFFFAOYSA-N 0 0 268.268 2.485 1 10 biogenic,in-vitro CECFRN CC1(c2cc3c(o2)C(=O)c2ccccc2C3=O)OCCO1 ZINC000040980525 174445542 /nfs/dbraw/zinc/44/55/42/174445542.db2.gz ZHMMFHPAOYPBER-UHFFFAOYSA-N 0 0 284.267 2.275 1 10 CECFRN COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1C2=O ZINC000014814143 286187145 /nfs/dbraw/zinc/18/71/45/286187145.db2.gz OCZOZMSHTPWVFR-UHFFFAOYSA-N 0 0 284.267 2.190 1 10 CECFRN O=C(c1ccc(O)c(O)c1)c1cc2cccc(O)c2oc1=O ZINC000096917601 185129888 /nfs/dbraw/zinc/12/98/88/185129888.db2.gz PEJWUBBGVOXXRH-UHFFFAOYSA-N 0 0 298.250 2.141 1 10 CECFRN COc1ccc([C@@]23O[C@@H]2C(=O)c2ccccc2C3=O)cc1 ZINC000169327706 188658447 /nfs/dbraw/zinc/65/84/47/188658447.db2.gz WNBYZRDRRKXIQD-SJORKVTESA-N 0 0 280.279 2.369 1 10 CECFRN CC1C=C2C(=O)c3cccc(O)c3C(=O)C2=C(O)C1 ZINC000005791666 170140494 /nfs/dbraw/zinc/14/04/94/170140494.db2.gz RJOOIZGQOJJWMS-NOZJJQNGSA-N 0 0 256.257 2.405 1 10 CECFRN NS(=O)(=O)c1cccc(NN=C2C=CC(=O)C=C2)c1 ZINC000045285345 175353389 /nfs/dbraw/zinc/35/33/89/175353389.db2.gz HJVKSSWMWPZDOV-CCEZHUSRSA-N 0 0 277.305 2.455 1 10 in-vivo CECFRN O=C1NC(=S)C(=Cc2ccc(O)c(O)c2)S1 ZINC000095553349 185008780 /nfs/dbraw/zinc/00/87/80/185008780.db2.gz QZHOVEUKVHJHAJ-YWEYNIOJSA-N 0 0 253.304 2.223 1 10 CECFRN CC(=O)Nc1nc(CCc2ccc(N)cc2)cs1 ZINC000095582861 185012531 /nfs/dbraw/zinc/01/25/31/185012531.db2.gz RUJGVKORXDOSBT-UHFFFAOYSA-N 0 0 261.350 2.469 1 10 CECFRN CN(C)c1ccc(/C=C/c2cn(CC[18F])nn2)cc1 ZINC000103073429 185806193 /nfs/dbraw/zinc/80/61/93/185806193.db2.gz UZDWIFHSEAUJKX-QRZRGQNWSA-N 0 0 259.319 2.484 1 10 CECFRN O=C1c2cc3ncsc3cc2C(=O)c2c(O)ccc(O)c21 ZINC000006002879 170167318 /nfs/dbraw/zinc/16/73/18/170167318.db2.gz HTGXOYBESBPOSI-UHFFFAOYSA-N 0 0 297.291 2.483 1 10 CECFRN NC(=S)N=NC1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000006473379 170203886 /nfs/dbraw/zinc/20/38/86/170203886.db2.gz ZDRKWFOPEONBOM-OUKQBFOZSA-N 0 0 265.254 2.109 1 10 CECFRN COc1cc(OC(C)=O)c2c(c1)C(=O)c1ccccc1C2=O ZINC000059588848 560082400 /nfs/dbraw/zinc/08/24/00/560082400.db2.gz HNMHRPAXQIQISF-UHFFFAOYSA-N 0 0 296.278 2.396 1 10 biogenic,in-vitro CECFRN Oc1ccc([C@H]2CC(c3ccc(O)cc3O)=NN2)cc1 ZINC000095589707 185014588 /nfs/dbraw/zinc/01/45/88/185014588.db2.gz PMVTZXKZZOVTPW-CYBMUJFWSA-N 0 0 270.288 2.242 1 10 CECFRN CNC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000028247942 171553504 /nfs/dbraw/zinc/55/35/04/171553504.db2.gz RLQCYURZRNTTRU-UHFFFAOYSA-N 0 0 295.294 2.318 1 10 CECFRN COc1cc2c3c(c1O)C(=O)c1ccccc1C3=NCC2 ZINC000034283255 171836472 /nfs/dbraw/zinc/83/64/72/171836472.db2.gz GJEMRFWBQJIZTR-UHFFFAOYSA-N 0 0 279.295 2.339 1 10 CECFRN O=C1NC(=S)SC1=Cc1ccc(O)c(O)c1O ZINC000049113543 527515241 /nfs/dbraw/zinc/51/52/41/527515241.db2.gz IFRZEGIVAJENFR-UTCJRWHESA-N 0 0 269.303 2.133 1 10 CECFRN Oc1cccc([C@@H]2CC(c3ccc(O)cc3O)=NN2)c1 ZINC000095590852 185014488 /nfs/dbraw/zinc/01/44/88/185014488.db2.gz SAZRINUAYIPJNY-ZDUSSCGKSA-N 0 0 270.288 2.242 1 10 CECFRN O=C1c2ccccc2C(=O)c2c1ccc1c2OCCO1 ZINC000040379033 174249466 /nfs/dbraw/zinc/24/94/66/174249466.db2.gz JPNRAFKCDBJGRS-UHFFFAOYSA-N 0 0 266.252 2.233 1 10 CECFRN