smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C(=O)c1ccc2[nH]c(=O)c3ccccc3c2c1 ZINC000169327713 188658361 /nfs/dbraw/zinc/65/83/61/188658361.db2.gz GBBSKIDMNJEZCZ-UHFFFAOYSA-N 0 0 294.354 3.163 1 5 CGBFRN COc1c(O)cc2c3c1-c1ccccc1C[C@H]3[N+](C)([O-])CC2 ZINC000238786623 717163606 /nfs/dbraw/zinc/16/36/06/717163606.db2.gz NMZZOEWNAGKCFR-MJTSIZKDSA-N 0 0 297.354 3.166 1 5 CGBFRN COc1ccc(N(C)c2nc(C)ccc2[N+](=O)[O-])cc1 ZINC000095595340 185014149 /nfs/dbraw/zinc/01/41/49/185014149.db2.gz HVLDLIUZYYWVOI-UHFFFAOYSA-N 0 0 273.292 3.075 1 5 CGBFRN CC1(C)CCCc2c1cc([N+](=O)[O-])c(F)c2[N+](=O)[O-] ZINC000103192617 185815409 /nfs/dbraw/zinc/81/54/09/185815409.db2.gz YGURNZMIGZHASV-UHFFFAOYSA-N 0 0 268.244 3.256 1 5 CGBFRN COC(=O)Cc1ccc2c3cc([N+](=O)[O-])oc3ccc2c1 ZINC000002013592 169767543 /nfs/dbraw/zinc/76/75/43/169767543.db2.gz CTJWKNJBDMVUEQ-UHFFFAOYSA-N 0 0 285.255 3.210 1 5 CGBFRN COc1ccc(-c2cn(C)cc2[N+](=O)[O-])c(Cl)c1 ZINC000006523752 170209903 /nfs/dbraw/zinc/20/99/03/170209903.db2.gz VCKOZFRVDJJXOS-UHFFFAOYSA-N 0 0 266.684 3.262 1 5 CGBFRN COc1cc2ccc3cc(O)ccc3c2c(O)c1OC ZINC000070455344 290865528 /nfs/dbraw/zinc/86/55/28/290865528.db2.gz YQCHQMQSSOKCIR-UHFFFAOYSA-N 0 0 270.284 3.421 1 5 biogenic,in-vitro CGBFRN Cc1ccc([S@](=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000006487949 170205552 /nfs/dbraw/zinc/20/55/52/170205552.db2.gz NLGBOIUKPNEXTR-GOSISDBHSA-N 0 0 261.302 3.070 1 5 CGBFRN O=c1cc(Br)cc2[nH]c3ccccc3nc1-2 ZINC000072139634 176322956 /nfs/dbraw/zinc/32/29/56/176322956.db2.gz LSZDAAOLTYKZJP-UHFFFAOYSA-N 0 0 275.105 3.251 1 5 CGBFRN O=[N+]([O-])c1cccc(C2=N[C@@H](c3ccccc3)CO2)c1 ZINC000008680152 170345164 /nfs/dbraw/zinc/34/51/64/170345164.db2.gz CWEUOFZYWXGAGU-CQSZACIVSA-N 0 0 268.272 3.113 3 5 aggregator CGBFRN O=[N+]([O-])c1ccc2c(c1)ncnc2Nc1cccc(F)c1 ZINC000013745558 170586890 /nfs/dbraw/zinc/58/68/90/170586890.db2.gz HQIGZYYYFPXURI-UHFFFAOYSA-N 0 0 284.250 3.421 1 5 CGBFRN O=[N+]([O-])c1cn(-c2ccc(Cl)cc2Cl)cn1 ZINC000095577180 185011314 /nfs/dbraw/zinc/01/13/14/185011314.db2.gz NNKRXZCKTORUFZ-UHFFFAOYSA-N 0 0 258.064 3.087 1 5 CGBFRN C[C@@H](O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000028818398 171575941 /nfs/dbraw/zinc/57/59/41/171575941.db2.gz IGWAJKGBDGKWEC-RXMQYKEDSA-N 0 0 274.198 3.148 1 5 CGBFRN CCc1nnc2sc3cc4c(cccc4C)c-3nn12 ZINC000072114544 176318103 /nfs/dbraw/zinc/31/81/03/176318103.db2.gz UKESPSCVIBUWDK-UHFFFAOYSA-N 0 0 268.345 3.315 1 5 CGBFRN COc1cc2c(ccc3cc(O)cc(OC)c32)cc1O ZINC000014650916 571718160 /nfs/dbraw/zinc/71/81/60/571718160.db2.gz YKFWCNBTQYCJQV-UHFFFAOYSA-N 0 0 270.284 3.421 1 5 endogenous,in-man CGBFRN COc1c2cc([N+](=O)[O-])ccc2nn1Cc1ccccc1 ZINC000095571895 185010581 /nfs/dbraw/zinc/01/05/81/185010581.db2.gz CXQKOKHKWHQSOQ-UHFFFAOYSA-N 0 0 283.287 3.001 1 5 CGBFRN O=[N+]([O-])c1cn(-c2cccc(Cl)c2Cl)cn1 ZINC000095578950 185011072 /nfs/dbraw/zinc/01/10/72/185011072.db2.gz GWTVDIGKYXFYPU-UHFFFAOYSA-N 0 0 258.064 3.087 1 5 CGBFRN N=c1c2ccccc2sc2nc3ccccc3n21 ZINC000005594068 170117700 /nfs/dbraw/zinc/11/77/00/170117700.db2.gz KJVAFPISJGKUBC-UHFFFAOYSA-N 0 0 251.314 3.182 1 5 CGBFRN CCCCn1c2ccc(CO)cc2c2ccccc2c1=O ZINC000049112339 521373122 /nfs/dbraw/zinc/37/31/22/521373122.db2.gz UULXHXIRZISPDW-UHFFFAOYSA-N 0 0 281.355 3.447 1 5 CGBFRN O=[N+]([O-])c1cn(-c2cc(Cl)ccc2Cl)cn1 ZINC000095578286 185010840 /nfs/dbraw/zinc/01/08/40/185010840.db2.gz TUWJAUYMKAINAA-UHFFFAOYSA-N 0 0 258.064 3.087 1 5 CGBFRN O=[N+]([O-])c1c2nonc2ccc1Sc1ccccc1 ZINC000095597456 185014940 /nfs/dbraw/zinc/01/49/40/185014940.db2.gz YXTIPQZGCOAFKW-UHFFFAOYSA-N 0 0 273.273 3.282 1 5 CGBFRN OCCc1c[nH]c2c1ccc1c3ccccc3[nH]c12 ZINC000045300169 175354803 /nfs/dbraw/zinc/35/48/03/175354803.db2.gz KNAUNTGIXRQKQH-UHFFFAOYSA-N 0 0 250.301 3.337 1 5 CGBFRN O=c1[nH]c2c(nc3c4ccccc4ccn32)c2ccccc12 ZINC000045349420 175361679 /nfs/dbraw/zinc/36/16/79/175361679.db2.gz RARIGSUTWNWABP-UHFFFAOYSA-N 0 0 285.306 3.482 1 5 CGBFRN CC(C)n1c2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1 ZINC000095574262 185010421 /nfs/dbraw/zinc/01/04/21/185010421.db2.gz CRZAOKBAFYYQMA-UHFFFAOYSA-N 0 0 297.314 3.281 1 5 CGBFRN COc1c(O)ccc2c3oc4cc(O)ccc4c3c(=O)oc21 ZINC000014778669 290864241 /nfs/dbraw/zinc/86/42/41/290864241.db2.gz GGODGVBBKDNZEL-UHFFFAOYSA-N 0 0 298.250 3.112 1 5 biogenic,in-vitro CGBFRN COc1ccc(OC)c2c3nc4sccn4c3cnc12 ZINC000005889118 170150870 /nfs/dbraw/zinc/15/08/70/170150870.db2.gz HKULQIRJVISMAL-UHFFFAOYSA-N 0 0 285.328 3.114 1 5 CGBFRN COc1ccc2c3ccc(O)c(C)c3oc(=O)c2c1C ZINC000028571834 171564531 /nfs/dbraw/zinc/56/45/31/171564531.db2.gz ZNNWUTSEWXUPRB-UHFFFAOYSA-N 0 0 270.284 3.277 1 5 CGBFRN CCN1c2c(cc(C)cc2[N+](=O)[O-])Oc2ncccc2C1=O ZINC000006385119 170196651 /nfs/dbraw/zinc/19/66/51/170196651.db2.gz JMMPZYQZVRRZDH-UHFFFAOYSA-N 0 0 299.286 3.071 1 5 CGBFRN Cn1c(-c2ccccc2)cc2c1cc([N+](=O)[O-])cc2O ZINC000072114256 176318460 /nfs/dbraw/zinc/31/84/60/176318460.db2.gz KTTUBPAYUIHUTM-UHFFFAOYSA-N 0 0 268.272 3.459 1 5 CGBFRN COc1c(O)cc2ccc3cc(O)ccc3c2c1OC ZINC000000004046 560176650 /nfs/dbraw/zinc/17/66/50/560176650.db2.gz JZIYNZGPIKGKQC-UHFFFAOYSA-N 0 0 270.284 3.421 1 5 biogenic,in-vitro CGBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H](Cc3ccccc3)C2)cc1 ZINC000095581325 185011293 /nfs/dbraw/zinc/01/12/93/185011293.db2.gz IISSBZMWJYMUSP-HNNXBMFYSA-N 0 0 282.299 3.331 1 5 CGBFRN Cc1nc([N+](=O)[O-])cn1-c1ccc(C(F)(F)F)cc1 ZINC000095573627 185010095 /nfs/dbraw/zinc/01/00/95/185010095.db2.gz WYLDZASROYUZTB-UHFFFAOYSA-N 0 0 271.198 3.108 1 5 CGBFRN O=c1cc[nH]c2c1C(=O)c1nc3ccccc3c3ccnc-2c31 ZINC000005543919 170111189 /nfs/dbraw/zinc/11/11/89/170111189.db2.gz MCTCVKDGNCPADW-UHFFFAOYSA-N 0 0 299.289 3.095 1 5 CGBFRN C=C1c2ccccc2C(=O)N(C)c2ccc([N+](=O)[O-])cc21 ZINC000095557666 185009261 /nfs/dbraw/zinc/00/92/61/185009261.db2.gz CWBGTRWGHOYBSM-UHFFFAOYSA-N 0 0 280.283 3.246 1 5 CGBFRN CCCCn1c2ccc(C(N)=O)cc2c2ccccc2c1=O ZINC000169326763 188658733 /nfs/dbraw/zinc/65/87/33/188658733.db2.gz VYLAMIJHTZWDDQ-UHFFFAOYSA-N 0 0 294.354 3.054 1 5 CGBFRN COc1cc2cnc3ccc(O)cc3c2cc1OC ZINC000095584247 185012851 /nfs/dbraw/zinc/01/28/51/185012851.db2.gz UNOLDHIJNNVCNK-UHFFFAOYSA-N 0 0 255.273 3.111 1 5 CGBFRN O=[N+]([O-])c1c2nonc2ccc1Sc1cccc(F)c1 ZINC000095598369 185015298 /nfs/dbraw/zinc/01/52/98/185015298.db2.gz JXBMSIITPRGMAK-UHFFFAOYSA-N 0 0 291.263 3.421 1 5 CGBFRN Cc1cccc(NCc2cnc3cc([N+](=O)[O-])ccc3n2)c1 ZINC000098085470 185684262 /nfs/dbraw/zinc/68/42/62/185684262.db2.gz XFDNIIZFVJHMAG-UHFFFAOYSA-N 0 0 294.314 3.459 1 5 CGBFRN O=C1Nc2cc3ccccc3c3c4c(cc1c23)OCO4 ZINC000006118118 170177070 /nfs/dbraw/zinc/17/70/70/170177070.db2.gz KPVDACWQNCRKTG-UHFFFAOYSA-N 0 0 263.252 3.287 1 5 biogenic,in-vitro CGBFRN Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cccnc2)c[nH]1 ZINC000040406052 174254183 /nfs/dbraw/zinc/25/41/83/174254183.db2.gz DWOGHMRUJNMJPM-UHFFFAOYSA-N 0 0 295.302 3.432 1 5 CGBFRN COc1ccc2[nH]c3nc4c(C)noc4cc3c2c1 ZINC000095580167 185010984 /nfs/dbraw/zinc/01/09/84/185010984.db2.gz ZKGAICOSKOQVBI-UHFFFAOYSA-N 0 0 253.261 3.174 1 5 CGBFRN O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cccc(O)c12 ZINC000038242206 174137762 /nfs/dbraw/zinc/13/77/62/174137762.db2.gz OWWHGWVFDHUHCE-UHFFFAOYSA-N 0 0 283.239 3.074 1 5 CGBFRN Cc1nc([N+](=O)[O-])cn1-c1ccc(C)cc1Br ZINC000095573039 185010499 /nfs/dbraw/zinc/01/04/99/185010499.db2.gz QITLNPCNBPNBKA-UHFFFAOYSA-N 0 0 296.124 3.160 1 5 CGBFRN COC(=O)c1cc2c([nH]c3cccc(N)c32)c2[nH]ccc21 ZINC000084690329 178915593 /nfs/dbraw/zinc/91/55/93/178915593.db2.gz WVAKUYMIOIVUES-UHFFFAOYSA-N 0 0 279.299 3.171 1 5 CGBFRN CCCCOC(=O)c1cccc2nc3cc(N)ccc3nc21 ZINC000103223415 185817226 /nfs/dbraw/zinc/81/72/26/185817226.db2.gz OWYZCGYCTMBZHU-UHFFFAOYSA-N 0 0 295.342 3.322 1 5 CGBFRN O=[N+]([O-])c1ccc([C@@H](O)Cc2ccc3ccccc3n2)cc1 ZINC000017299133 170732289 /nfs/dbraw/zinc/73/22/89/170732289.db2.gz KDEMWCFSSHWZFE-KRWDZBQOSA-N 0 0 294.310 3.419 1 5 CGBFRN O=[N+]([O-])c1ccc2[nH]c(C=Cc3cccc(O)c3)nc2c1 ZINC000045319513 175359077 /nfs/dbraw/zinc/35/90/77/175359077.db2.gz JEFCYGZYWCZZJN-QPJJXVBHSA-N 0 0 281.271 3.347 1 5 CGBFRN CCc1nnc2sc3cc4ccccc4c-3nn12 ZINC000072116841 176318821 /nfs/dbraw/zinc/31/88/21/176318821.db2.gz QFQCJQFHDZDZNE-UHFFFAOYSA-N 0 0 254.318 3.006 1 5 CGBFRN C[N@+]1([O-])CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 ZINC000255245083 717171737 /nfs/dbraw/zinc/17/17/37/717171737.db2.gz NHRRLWUDUAIRAB-KUHUBIRLSA-N 0 0 295.338 3.180 1 5 CGBFRN O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1 ZINC000044202158 175153795 /nfs/dbraw/zinc/15/37/95/175153795.db2.gz XEAAGZOUMUJBTD-UHFFFAOYSA-N 0 0 289.203 3.078 1 5 CGBFRN CC[C@@H](C)n1cnc2c3ccccc3nc(C)c2c1=O ZINC000082154106 177924873 /nfs/dbraw/zinc/92/48/73/177924873.db2.gz CZUQSTULSUWFLR-SNVBAGLBSA-N 0 0 267.332 3.224 1 5 CGBFRN Cn1nc2ccc([N+](=O)[O-])cc2c1OCc1ccccc1 ZINC000095574251 185010146 /nfs/dbraw/zinc/01/01/46/185010146.db2.gz ZIWMLZCCIJMJGI-UHFFFAOYSA-N 0 0 283.287 3.061 1 5 CGBFRN Cc1cccc2nc(NC3CCCCC3)c([N+](=O)[O-])n21 ZINC000103222305 185817560 /nfs/dbraw/zinc/81/75/60/185817560.db2.gz QCMDJVRMGHELLX-UHFFFAOYSA-N 0 0 274.324 3.296 1 5 CGBFRN COc1c(O)c2c3c(cc4ccccc4c3c1OC)NC2=O ZINC000014779268 560226265 /nfs/dbraw/zinc/22/62/65/560226265.db2.gz LYAWRCUCLSFMNJ-UHFFFAOYSA-N 0 0 295.294 3.282 1 5 biogenic,in-vitro CGBFRN O=[N+]([O-])c1ccc(Sc2ccccc2)c2nonc21 ZINC000001757972 169755335 /nfs/dbraw/zinc/75/53/35/169755335.db2.gz OSZUOJOLBOOODG-UHFFFAOYSA-N 0 0 273.273 3.282 1 5 CGBFRN O=c1c(Cc2ccc([N+](=O)[O-])cc2)coc2ccccc12 ZINC000038242140 174137665 /nfs/dbraw/zinc/13/76/65/174137665.db2.gz GCTGFAIFLFDAGY-UHFFFAOYSA-N 0 0 281.267 3.292 1 5 CGBFRN COc1c2ccccc2c(OC)c2c(C)cc(=O)[nH]c12 ZINC000005891851 560203695 /nfs/dbraw/zinc/20/36/95/560203695.db2.gz UAOWKPPYWUJTPK-UHFFFAOYSA-N 0 0 269.300 3.007 1 5 biogenic,in-vitro CGBFRN O=[N+]([O-])c1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1 ZINC000095581324 185011228 /nfs/dbraw/zinc/01/12/28/185011228.db2.gz IISSBZMWJYMUSP-OAHLLOKOSA-N 0 0 282.299 3.331 1 5 CGBFRN O=[N+]([O-])c1cn(-c2ccc(Cl)c(Cl)c2)cn1 ZINC000095574853 185011575 /nfs/dbraw/zinc/01/15/75/185011575.db2.gz MGBANPDPVYDSFK-UHFFFAOYSA-N 0 0 258.064 3.087 1 5 CGBFRN COC(=O)c1[nH]cc2c1c1cccnc1c1ncccc21 ZINC000007089611 170267311 /nfs/dbraw/zinc/26/73/11/170267311.db2.gz OKEYWBVYYQNFIT-UHFFFAOYSA-N 0 0 277.283 3.051 1 5 CGBFRN O=[N+]([O-])c1ccc2nc(Cc3ccc(F)cc3)oc2c1 ZINC000040423692 174258266 /nfs/dbraw/zinc/25/82/66/174258266.db2.gz MYQYDSPBTPETID-UHFFFAOYSA-N 0 0 272.235 3.466 1 5 CGBFRN COc1ccc2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3 ZINC000013372617 560215180 /nfs/dbraw/zinc/21/51/80/560215180.db2.gz LUASRNDIAICNKN-UHFFFAOYSA-N 0 0 293.278 3.296 1 5 biogenic,in-vitro CGBFRN Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1C ZINC000005899201 170151933 /nfs/dbraw/zinc/15/19/33/170151933.db2.gz OFQCFCFKVQZPPG-UHFFFAOYSA-N 0 0 285.303 3.054 3 5 CGBFRN COc1ccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1 ZINC000022129879 171354781 /nfs/dbraw/zinc/35/47/81/171354781.db2.gz PUFWWLJAUFDXNI-UHFFFAOYSA-N 0 0 269.260 3.147 1 5 CGBFRN CN1c2cc3c(O)cccc3c3c4c(cc(c23)C1=O)OCO4 ZINC000045366838 175362996 /nfs/dbraw/zinc/36/29/96/175362996.db2.gz YGGZYLOHVWRYSA-UHFFFAOYSA-N 0 0 293.278 3.017 1 5 CGBFRN CCOC(=O)/C=C/n1c2ccccc2c(=O)c2ccccc21 ZINC000005499624 170104606 /nfs/dbraw/zinc/10/46/06/170104606.db2.gz LMVRUTREENWZFD-VAWYXSNFSA-N 0 0 293.322 3.189 1 5 CGBFRN O=c1cc(-c2ccccc2)oc2ccc([N+](=O)[O-])cc12 ZINC000028765412 171573886 /nfs/dbraw/zinc/57/38/86/171573886.db2.gz ZDFHPVOEUNRYMP-UHFFFAOYSA-N 0 0 267.240 3.368 1 5 in-vivo CGBFRN O=C1Oc2cc3ccccc3c3c4c(cc1c23)OCO4 ZINC000095909646 560059569 /nfs/dbraw/zinc/05/95/69/560059569.db2.gz UWIZBJUIIONJTR-UHFFFAOYSA-N 0 0 264.236 3.254 1 5 biogenic,in-vitro CGBFRN O=c1c2oc3ccc(O)cc3c2oc2ccc(O)cc12 ZINC000003990274 169927228 /nfs/dbraw/zinc/92/72/28/169927228.db2.gz SDWOHEDVWORTJF-UHFFFAOYSA-N 0 0 268.224 3.104 1 5 CGBFRN COc1c2c3c(cc4ccccc4c3c(OC)c1O)NC2=O ZINC000005998714 170166582 /nfs/dbraw/zinc/16/65/82/170166582.db2.gz UQUSUGQKCAHMQJ-UHFFFAOYSA-N 0 0 295.294 3.282 1 5 biogenic,in-vitro CGBFRN CCCc1nnc2sc3cc4ccccc4c-3nn12 ZINC000072117053 176318795 /nfs/dbraw/zinc/31/87/95/176318795.db2.gz WFOZWEPFACZGEU-UHFFFAOYSA-N 0 0 268.345 3.396 1 5 CGBFRN CCCCCc1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] ZINC000169315512 188656797 /nfs/dbraw/zinc/65/67/97/188656797.db2.gz PDHDAEAANORWJV-UHFFFAOYSA-N 0 0 260.293 3.114 1 5 CGBFRN O=c1cc[nH]c2c(Cl)c(Cl)c3ncccc3c12 ZINC000028713561 171571811 /nfs/dbraw/zinc/57/18/11/171571811.db2.gz VUDJNGNVWVJIDE-UHFFFAOYSA-N 0 0 265.099 3.383 1 5 CGBFRN COc1ccc(-c2c[nH]cc2[N+](=O)[O-])c(Cl)c1 ZINC000006483995 170204654 /nfs/dbraw/zinc/20/46/54/170204654.db2.gz RKIJLMAGSQPZEX-UHFFFAOYSA-N 0 0 252.657 3.252 1 5 CGBFRN O=c1c(-c2cccc([N+](=O)[O-])c2)coc2ccccc21 ZINC000038921097 174159312 /nfs/dbraw/zinc/15/93/12/174159312.db2.gz UMXPNLHOCVFZBC-UHFFFAOYSA-N 0 0 267.240 3.368 1 5 CGBFRN O=C1c2ccccc2-c2noc(-c3cccc([N+](=O)[O-])c3)c21 ZINC000103291625 185826996 /nfs/dbraw/zinc/82/69/96/185826996.db2.gz IAPZPHMKYRLGNI-UHFFFAOYSA-N 0 0 292.250 3.461 1 5 CGBFRN Cc1ccc(C)c2oc3cc(=O)c4ncccc4c-3nc12 ZINC000036475995 172637878 /nfs/dbraw/zinc/63/78/78/172637878.db2.gz BUALRWOMKCCTHJ-UHFFFAOYSA-N 0 0 276.295 3.458 1 5 CGBFRN O=[N+]([O-])c1ccc(-c2c[nH]c(NC3CCCC3)n2)cc1 ZINC000072112094 176317854 /nfs/dbraw/zinc/31/78/54/176317854.db2.gz NHVFKSDFVKJNDD-UHFFFAOYSA-N 0 0 272.308 3.339 1 5 CGBFRN O=c1nc2cc[nH]cc-2c2c3ccccc3sc21 ZINC000040379052 174250372 /nfs/dbraw/zinc/25/03/72/174250372.db2.gz NXYMHENXTAKZEP-UHFFFAOYSA-N 0 0 252.298 3.291 1 5 CGBFRN COc1cc2c3c(cc4ccccc4c3c1O)N(C)C2=O ZINC000013484720 560217351 /nfs/dbraw/zinc/21/73/51/560217351.db2.gz SXOOWJJLSWDXTQ-UHFFFAOYSA-N 0 0 279.295 3.297 1 5 biogenic,in-vitro CGBFRN Cc1nc([N+](=O)[O-])cn1-c1ccc(Br)c(C)c1 ZINC000095571911 185010625 /nfs/dbraw/zinc/01/06/25/185010625.db2.gz VRHJGMBUIYTEBR-UHFFFAOYSA-N 0 0 296.124 3.160 1 5 CGBFRN C[C@@H]1COc2c1c(=O)oc1c2ccc2ccccc21 ZINC000045365814 175362566 /nfs/dbraw/zinc/36/25/66/175362566.db2.gz IACYJGWBEOIDAT-SECBINFHSA-N 0 0 252.269 3.442 1 5 CGBFRN Cn1c2cc3ccccc3nc2c2ccccc2c1=O ZINC000053314303 527097392 /nfs/dbraw/zinc/09/73/92/527097392.db2.gz ZZSHKHCWTNEAHS-UHFFFAOYSA-N 0 0 260.296 3.240 1 5 CGBFRN O=c1[nH]c2ccc(-c3cccc([N+](=O)[O-])c3)cc2s1 ZINC000026664968 581101155 /nfs/dbraw/zinc/10/11/55/581101155.db2.gz NGWRFPUBBONZGG-UHFFFAOYSA-N 0 0 272.285 3.165 1 5 in-vivo CGBFRN O=[N+]([O-])c1ccccc1NCc1ccc(O)c2ncccc12 ZINC000036381415 172627185 /nfs/dbraw/zinc/62/71/85/172627185.db2.gz OZOHLTIUFJTDOA-UHFFFAOYSA-N 0 0 295.298 3.461 1 5 CGBFRN O=[N+]([O-])c1ccccc1C1=N[C@@H](c2ccccc2)CO1 ZINC000040767216 174398077 /nfs/dbraw/zinc/39/80/77/174398077.db2.gz RNWYXLYZTFUGQU-CYBMUJFWSA-N 0 0 268.272 3.113 1 5 CGBFRN O=c1cc(C=Cc2ccc([N+](=O)[O-])o2)[nH]c2c(O)cccc12 ZINC000045373453 175364962 /nfs/dbraw/zinc/36/49/62/175364962.db2.gz FWTHXMADXHVDOY-SNAWJCMRSA-N 0 0 298.254 3.318 1 5 CGBFRN CCCCNc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1 ZINC000072108599 176317083 /nfs/dbraw/zinc/31/70/83/176317083.db2.gz PVQNQCIYVQMYTD-UHFFFAOYSA-N 0 0 260.297 3.197 1 5 CGBFRN C[C@H](C[C@H]1C[C@@H](C)C(=O)O1)[C@H]1CCCC[N+]2([O-])CCC[C@@H]12 ZINC000141385255 717152286 /nfs/dbraw/zinc/15/22/86/717152286.db2.gz PIGOWTVLTFOGSR-WCRYKSFZSA-N 0 0 295.423 3.241 1 5 CGBFRN COc1ccc2c3oc4cc(O)ccc4c3c(=O)oc2c1O ZINC000014778667 560099356 /nfs/dbraw/zinc/09/93/56/560099356.db2.gz YLRNDYZYIUVEDH-UHFFFAOYSA-N 0 0 298.250 3.112 1 5 endogenous,in-man CGBFRN C[N@@+]1([O-])CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 ZINC000255245081 717171612 /nfs/dbraw/zinc/17/16/12/717171612.db2.gz NHRRLWUDUAIRAB-AUUYWEPGSA-N 0 0 295.338 3.180 1 5 CGBFRN CCOC(=O)C1=C(O)Cn2c1nc1cccc3cccc2c31 ZINC000001859970 169760617 /nfs/dbraw/zinc/76/06/17/169760617.db2.gz NYYPQGQVKYEWPE-UHFFFAOYSA-N 0 0 294.310 3.456 1 5 CGBFRN CN(C)C(=S)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 ZINC000026145886 171473022 /nfs/dbraw/zinc/47/30/22/171473022.db2.gz RXNMSEVMWORXPF-UHFFFAOYSA-N 0 0 292.360 3.038 1 5 CGBFRN O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1 ZINC000043439659 175045964 /nfs/dbraw/zinc/04/59/64/175045964.db2.gz ACCXYWNIHRFTOP-UHFFFAOYSA-N 0 0 289.203 3.078 1 5 CGBFRN O=c1c(Br)ccc2[nH]c3ccccc3nc1-2 ZINC000072108071 176316905 /nfs/dbraw/zinc/31/69/05/176316905.db2.gz STQWXAYAYAVARZ-UHFFFAOYSA-N 0 0 275.105 3.251 1 5 CGBFRN COC(=O)[C@H]1[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000103193862 185814840 /nfs/dbraw/zinc/81/48/40/185814840.db2.gz DQPAPFOAUVUXTR-YSDIBMRGSA-N 0 0 275.304 3.053 1 5 CGBFRN Cc1ccc([S@@](=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005888954 170150447 /nfs/dbraw/zinc/15/04/47/170150447.db2.gz NLGBOIUKPNEXTR-SFHVURJKSA-N 0 0 261.302 3.070 1 5 CGBFRN COc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC2(C)C ZINC000034125433 171831763 /nfs/dbraw/zinc/83/17/63/171831763.db2.gz JMCCQTQPZMJVCL-UHFFFAOYSA-N 0 0 280.280 3.126 1 5 CGBFRN C[N+](C)([O-])CCc1c[nH]c2ccc(Br)cc12 ZINC000071341066 176130675 /nfs/dbraw/zinc/13/06/75/176130675.db2.gz OVGNDEXKNOQFCA-UHFFFAOYSA-N 0 0 283.169 3.047 1 5 CGBFRN C[N+](C)(CCCCCCCC(=O)[O-])CC1=CCC=C1 ZINC000100441137 717143282 /nfs/dbraw/zinc/14/32/82/717143282.db2.gz WQWDJYUVKUEWQZ-UHFFFAOYSA-N 0 0 265.397 3.407 1 5 CGBFRN Cn1nc(OCCc2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000095574819 185011282 /nfs/dbraw/zinc/01/12/82/185011282.db2.gz MPUIKYDSLAKMGW-UHFFFAOYSA-N 0 0 297.314 3.103 1 5 CGBFRN COc1ccc(Cl)c2[nH]c3ccccc3c(=O)c12 ZINC000058608782 524188690 /nfs/dbraw/zinc/18/86/90/524188690.db2.gz XUZMQDIBGMPWAS-UHFFFAOYSA-N 0 0 259.692 3.343 1 5 CGBFRN O=c1[nH]ccc2nc(NC3CCC3)c3ccc(F)cc3c21 ZINC000064560355 527445887 /nfs/dbraw/zinc/44/58/87/527445887.db2.gz UQGCDSQHWUMCPI-UHFFFAOYSA-N 0 0 283.306 3.180 1 5 CGBFRN Cc1c([N+](=O)[O-])cnc(Sc2ccccc2)c1[N+](=O)[O-] ZINC000006996041 170260793 /nfs/dbraw/zinc/26/07/93/170260793.db2.gz HXCGHDSDZHVQOC-UHFFFAOYSA-N 0 0 291.288 3.358 3 5 CGBFRN O=C(Nc1ccccc1F)Nc1ccc(O)cc1[N+](=O)[O-] ZINC000045394001 175376436 /nfs/dbraw/zinc/37/64/36/175376436.db2.gz XINNTLAMGNJQLW-UHFFFAOYSA-N 0 0 291.238 3.084 1 5 CGBFRN COc1ccc2c3oc4cc(O)ccc4c3c(=O)oc2c1 ZINC000013409862 571700834 /nfs/dbraw/zinc/70/08/34/571700834.db2.gz YQBVKPREVBFWSA-UHFFFAOYSA-N 0 0 282.251 3.407 1 5 endogenous,in-man CGBFRN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)NCc1ccccc1O2 ZINC000005593871 170117437 /nfs/dbraw/zinc/11/74/37/170117437.db2.gz PFJKYFUZPDUUBN-UHFFFAOYSA-N 0 0 287.231 3.221 1 5 CGBFRN O=[N+]([O-])c1cc2[nH]c(-c3ccc(O)cc3)cc2c(O)c1 ZINC000072114304 176318060 /nfs/dbraw/zinc/31/80/60/176318060.db2.gz YTDZZVVALXTRNX-UHFFFAOYSA-N 0 0 270.244 3.154 1 5 CGBFRN O=[N+]([O-])c1ccccc1C1=N[C@H](c2ccccc2)CO1 ZINC000040767213 174398376 /nfs/dbraw/zinc/39/83/76/174398376.db2.gz RNWYXLYZTFUGQU-ZDUSSCGKSA-N 0 0 268.272 3.113 1 5 CGBFRN CC1(C)Oc2ccc3c(c[n+]([O-])c4ccccc34)c2O1 ZINC000040861795 174425692 /nfs/dbraw/zinc/42/56/92/174425692.db2.gz DBSMJUKVEFXRJS-UHFFFAOYSA-N 0 0 267.284 3.134 1 5 CGBFRN C[C@H]1COc2c1c(=O)oc1c2ccc2ccccc21 ZINC000045365817 175362610 /nfs/dbraw/zinc/36/26/10/175362610.db2.gz IACYJGWBEOIDAT-VIFPVBQESA-N 0 0 252.269 3.442 1 5 CGBFRN O=c1oc2ccccc2c(Nc2ccccc2)c1[N+](=O)[O-] ZINC000101490667 280354747 /nfs/dbraw/zinc/35/47/47/280354747.db2.gz OFQOLACGZVDJDA-SSZFMOIBSA-N 0 0 282.255 3.279 1 5 CGBFRN C[N+]1([O-])CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 ZINC000014687781 717110887 /nfs/dbraw/zinc/11/08/87/717110887.db2.gz NHRRLWUDUAIRAB-MJTSIZKDSA-N 0 0 295.338 3.180 1 5 CGBFRN COc1ccc2ncc3cc4c(cc3c2c1)OCO4 ZINC000095581186 185011414 /nfs/dbraw/zinc/01/14/14/185011414.db2.gz UPYHVBBCFJUKCC-UHFFFAOYSA-N 0 0 253.257 3.125 1 5 CGBFRN COc1ccc2ncc3cc(OC)c(OC)cc3c2c1 ZINC000095584833 185011775 /nfs/dbraw/zinc/01/17/75/185011775.db2.gz YAMJYOKBCDFCKM-UHFFFAOYSA-N 0 0 269.300 3.414 1 5 CGBFRN CCn1c2cc(O)ccc2c2[nH]c3cc(O)ccc3c2c1=O ZINC000006371740 170195529 /nfs/dbraw/zinc/19/55/29/170195529.db2.gz DGWKVCKSOBTIFW-UHFFFAOYSA-N 0 0 294.310 3.067 1 5 CGBFRN COc1cc(C)c2c(c1)n(C)c1ccccc1c2=O ZINC000005552596 170112578 /nfs/dbraw/zinc/11/25/78/170112578.db2.gz WGQAVCZHWJUPJR-UHFFFAOYSA-N 0 0 253.301 3.009 1 5 CGBFRN COc1cc(C)cc2c1c(=O)c1ccccc1n2C ZINC000005552814 170112423 /nfs/dbraw/zinc/11/24/23/170112423.db2.gz SKRQVAXNVNQCKW-UHFFFAOYSA-N 0 0 253.301 3.009 1 5 CGBFRN O=[N+]([O-])c1cn(-c2cc(Cl)cc(Cl)c2)cn1 ZINC000095577259 185011000 /nfs/dbraw/zinc/01/10/00/185011000.db2.gz JPHDHSTXQULAEJ-UHFFFAOYSA-N 0 0 258.064 3.087 1 5 CGBFRN Cc1ccc(CNc2ccc3nonc3c2[N+](=O)[O-])cc1 ZINC000095595888 185015506 /nfs/dbraw/zinc/01/55/06/185015506.db2.gz BIIYEWRJZFDONN-UHFFFAOYSA-N 0 0 284.275 3.052 1 5 CGBFRN Cc1ncc([N+](=O)[O-])n1CNc1cccc2ccccc21 ZINC000098082996 185684463 /nfs/dbraw/zinc/68/44/63/185684463.db2.gz SRGQJTXIGVMTFD-UHFFFAOYSA-N 0 0 282.303 3.323 1 5 CGBFRN O=[N+]([O-])c1cccc(C2=N[C@H](c3ccccc3)CO2)c1 ZINC000008680151 170344992 /nfs/dbraw/zinc/34/49/92/170344992.db2.gz CWEUOFZYWXGAGU-AWEZNQCLSA-N 0 0 268.272 3.113 3 5 aggregator CGBFRN C[C@]1(c2ccccc2)ON=C(c2ccc([N+](=O)[O-])s2)O1 ZINC000049112730 525331547 /nfs/dbraw/zinc/33/15/47/525331547.db2.gz KBZFAUKYZWXXPR-CYBMUJFWSA-N 0 0 290.300 3.238 1 5 CGBFRN C[C@@]1(c2ccccc2)ON=C(c2ccc([N+](=O)[O-])s2)O1 ZINC000049112729 525903888 /nfs/dbraw/zinc/90/38/88/525903888.db2.gz KBZFAUKYZWXXPR-ZDUSSCGKSA-N 0 0 290.300 3.238 1 5 CGBFRN COc1cc2c3c(cc4ccc(O)cc4c3c1OC)NC2=O ZINC000014779333 560226206 /nfs/dbraw/zinc/22/62/06/560226206.db2.gz UDPCZNQWXHKYPJ-UHFFFAOYSA-N 0 0 295.294 3.282 1 5 biogenic,in-vitro CGBFRN COc1cccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2)c1 ZINC000098082710 185684350 /nfs/dbraw/zinc/68/43/50/185684350.db2.gz FZGGUDGXXHICGY-MRXNPFEDSA-N 0 0 297.314 3.042 1 5 CGBFRN C[C@@H]1CCC(=O)N1C1=CC(C)(C)c2ccc([N+](=O)[O-])cc21 ZINC000003794458 169912668 /nfs/dbraw/zinc/91/26/68/169912668.db2.gz WCKFNZINQMJONC-SNVBAGLBSA-N 0 0 286.331 3.238 1 5 CGBFRN O=c1c2oc3cc(O)ccc3c2oc2ccccc12 ZINC000003990276 169927417 /nfs/dbraw/zinc/92/74/17/169927417.db2.gz RZHHVKKRRILLMX-UHFFFAOYSA-N 0 0 252.225 3.398 1 5 CGBFRN O=[N+]([O-])c1cccc(Nc2nc(-c3cccnc3)c[nH]2)c1 ZINC000040409257 174254145 /nfs/dbraw/zinc/25/41/45/174254145.db2.gz VFNYHVFCZSEFNV-UHFFFAOYSA-N 0 0 281.275 3.124 1 5 CGBFRN O=[N+]([O-])c1cccc(-c2cn3ccsc3n2)c1F ZINC000073140354 176454591 /nfs/dbraw/zinc/45/45/91/176454591.db2.gz BARJFXHDFXHHMY-UHFFFAOYSA-N 0 0 263.253 3.110 1 5 CGBFRN CC[P@](=O)(OCCF)Oc1ccc([N+](=O)[O-])cc1 ZINC000095603247 185015681 /nfs/dbraw/zinc/01/56/81/185015681.db2.gz FFISJZWGESQECX-SFHVURJKSA-N 0 0 277.188 3.173 1 5 CGBFRN COc1cc2ncc3c(nc4sccn34)c2cc1OC ZINC000005888978 170150324 /nfs/dbraw/zinc/15/03/24/170150324.db2.gz XSLXTAYOTABXIR-UHFFFAOYSA-N 0 0 285.328 3.114 1 5 CGBFRN Cc1nnc2sc3cc4c(cccc4C)c-3nn12 ZINC000072118417 176319201 /nfs/dbraw/zinc/31/92/01/176319201.db2.gz FMDHPPYEWXTZML-UHFFFAOYSA-N 0 0 254.318 3.061 1 5 CGBFRN O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000043439561 175045830 /nfs/dbraw/zinc/04/58/30/175045830.db2.gz NQRBQOCXMQTXJL-UHFFFAOYSA-N 0 0 289.203 3.078 1 5 CGBFRN O=c1c2ccccc2[nH]c2ccc3c(Cl)n[nH]c3c21 ZINC000006583533 170215765 /nfs/dbraw/zinc/21/57/65/170215765.db2.gz AKIOXTIHKFCURP-UHFFFAOYSA-N 0 0 269.691 3.211 1 5 CGBFRN Cc1c2c3cc(O)ccc3[nH]c2c(CO)c2ccncc12 ZINC000027526987 171519754 /nfs/dbraw/zinc/51/97/54/171519754.db2.gz UJRMEHZNDPATBF-UHFFFAOYSA-N 0 0 278.311 3.376 1 5 CGBFRN O=c1nc(-c2ccccc2)nc2[nH]c3ccccc3cc1-2 ZINC000028640392 171567686 /nfs/dbraw/zinc/56/76/86/171567686.db2.gz MZKLSOUYNBYHCO-UHFFFAOYSA-N 0 0 273.295 3.138 1 5 CGBFRN CC[C@H](C)n1cnc2c3ccccc3nc(C)c2c1=O ZINC000082154108 177924930 /nfs/dbraw/zinc/92/49/30/177924930.db2.gz CZUQSTULSUWFLR-JTQLQIEISA-N 0 0 267.332 3.224 1 5 CGBFRN COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1Cl ZINC000005701254 170130699 /nfs/dbraw/zinc/13/06/99/170130699.db2.gz BLVSIGRJPXXNPD-UHFFFAOYSA-N 0 0 281.588 3.028 1 5 CGBFRN Cc1cc(=O)oc2c(C)c3oc4cnncc4c3cc12 ZINC000058538179 526145121 /nfs/dbraw/zinc/14/51/21/526145121.db2.gz XFGXBPZPWIQYAT-UHFFFAOYSA-N 0 0 266.256 3.099 1 5 CGBFRN CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-] ZINC000005715358 256746582 /nfs/dbraw/zinc/74/65/82/256746582.db2.gz ZMFQELZYFBRXFJ-UHFFFAOYSA-N 0 0 276.214 3.208 1 5 CGBFRN CC(C)CNc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1 ZINC000072142497 176323745 /nfs/dbraw/zinc/32/37/45/176323745.db2.gz PASBZYOOKURVRA-UHFFFAOYSA-N 0 0 260.297 3.053 1 5 CGBFRN COc1c(O)cc2c3c(cc4ccccc4c31)N(OC)C2=O ZINC000013484722 560217358 /nfs/dbraw/zinc/21/73/58/560217358.db2.gz LHSDJNRAZBFFLF-UHFFFAOYSA-N 0 0 295.294 3.229 1 5 in-vitro CGBFRN Cc1nc([N+](=O)[O-])cn1-c1ccc(C)c(Br)c1 ZINC000095574791 185011599 /nfs/dbraw/zinc/01/15/99/185011599.db2.gz NETUQCPSYJBYJG-UHFFFAOYSA-N 0 0 296.124 3.160 1 5 CGBFRN CCn1c2cc(O)ccc2c2oc3ccc(O)cc3c2c1=O ZINC000006371739 170195643 /nfs/dbraw/zinc/19/56/43/170195643.db2.gz DWGAZJCGYUTYHE-UHFFFAOYSA-N 0 0 295.294 3.332 1 5 CGBFRN Cc1cc(C)cc(Nc2ccc3nonc3c2[N+](=O)[O-])c1 ZINC000006996224 170260955 /nfs/dbraw/zinc/26/09/55/170260955.db2.gz AVJWVBIWEKJYOP-UHFFFAOYSA-N 0 0 284.275 3.491 3 5 CGBFRN O=[N+]([O-])c1c2nonc2ccc1Nc1cc(F)cc(F)c1 ZINC000095598056 185015085 /nfs/dbraw/zinc/01/50/85/185015085.db2.gz DDPLPWIJXPSARG-UHFFFAOYSA-N 0 0 292.201 3.153 1 5 CGBFRN COc1cc(O)cc2ccc3cc(O)cc(O)c3c21 ZINC000085644253 290864869 /nfs/dbraw/zinc/86/48/69/290864869.db2.gz QWNYWLSVBXIELE-UHFFFAOYSA-N 0 0 256.257 3.118 1 5 biogenic,in-vitro CGBFRN CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000003058470 169851216 /nfs/dbraw/zinc/85/12/16/169851216.db2.gz FJLLCFOEVGFGGY-UHFFFAOYSA-N 0 0 288.303 3.383 1 5 CGBFRN O=[N+]([O-])c1ccc(C2=NCCCN=C2c2ccccc2)cc1 ZINC000045497250 527347052 /nfs/dbraw/zinc/34/70/52/527347052.db2.gz NHOSNGLVIAOBJV-UHFFFAOYSA-N 0 0 293.326 3.277 1 5 CGBFRN COc1cccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NO2)c1 ZINC000098084173 185684392 /nfs/dbraw/zinc/68/43/92/185684392.db2.gz SVAWQIPJZVHKCQ-INIZCTEOSA-N 0 0 298.298 3.469 1 5 CGBFRN COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C(C)C)c1 ZINC000005447535 170100187 /nfs/dbraw/zinc/10/01/87/170100187.db2.gz FFXJBGZEAHBHCF-UHFFFAOYSA-N 0 0 289.224 3.498 1 5 CGBFRN COc1c(O)cc2c3c(cc4ccccc4c31)N(C)C2=O ZINC000005996060 170166053 /nfs/dbraw/zinc/16/60/53/170166053.db2.gz WRFZNTLPRUIGKH-UHFFFAOYSA-N 0 0 279.295 3.297 1 5 biogenic,in-vitro CGBFRN CCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1 ZINC000095576558 185011287 /nfs/dbraw/zinc/01/12/87/185011287.db2.gz SWPKROQEDPOZND-UHFFFAOYSA-N 0 0 297.314 3.110 1 5 CGBFRN CCOC(=O)Nc1ccc2nc3ccccc3nc2c1 ZINC000096932242 185132307 /nfs/dbraw/zinc/13/23/07/185132307.db2.gz RWOJKGMCFMSTQQ-UHFFFAOYSA-N 0 0 267.288 3.351 1 5 CGBFRN CC[P@@](=O)(OCCF)Oc1ccc([N+](=O)[O-])cc1 ZINC000095603246 185015505 /nfs/dbraw/zinc/01/55/05/185015505.db2.gz FFISJZWGESQECX-GOSISDBHSA-N 0 0 277.188 3.173 1 5 CGBFRN Nc1cc2c[nH][nH]c2c2c3cc(Cl)ccc3nc21 ZINC000096906969 185127977 /nfs/dbraw/zinc/12/79/77/185127977.db2.gz CXOGMHHZAJNIEH-UHFFFAOYSA-N 0 0 256.696 3.433 1 5 CGBFRN COc1c(O)cc2c(ccc3cc(O)cc(O)c32)c1OC ZINC000014650670 290864237 /nfs/dbraw/zinc/86/42/37/290864237.db2.gz RPXPLEKXBFYMQL-UHFFFAOYSA-N 0 0 286.283 3.127 1 5 biogenic,in-vitro CGBFRN COCCCNc1cc(=O)c2ccc3ccccc3c2o1 ZINC000013676946 170576361 /nfs/dbraw/zinc/57/63/61/170576361.db2.gz JTACJRUIXYDHOF-FBMGVBCBSA-N 0 0 283.327 3.229 1 5 CGBFRN O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 ZINC000049125517 527343120 /nfs/dbraw/zinc/34/31/20/527343120.db2.gz DKYXQOUMWSLJPK-UHFFFAOYSA-N 0 0 284.231 3.046 1 5 CGBFRN CCC(=O)Nc1ccc2nc3ccccc3nc2c1 ZINC000096935016 185132832 /nfs/dbraw/zinc/13/28/32/185132832.db2.gz NSXNBXQQESCJFB-UHFFFAOYSA-N 0 0 251.289 3.132 1 5 CGBFRN Cn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccccc21 ZINC000027182158 171509459 /nfs/dbraw/zinc/50/94/59/171509459.db2.gz ZFXSSTGJKRFGEC-UHFFFAOYSA-N 0 0 266.260 3.116 1 5 CGBFRN CCN(CC)C(=O)n1c2ccccc2c(=O)c2ccccc21 ZINC000095580238 185010887 /nfs/dbraw/zinc/01/08/87/185010887.db2.gz DRDBQTMAQZKVRA-UHFFFAOYSA-N 0 0 294.354 3.465 1 5 CGBFRN CCSC[C@](C)(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000028820646 171576517 /nfs/dbraw/zinc/57/65/17/171576517.db2.gz FYCITTOPKBSQLK-ZDUSSCGKSA-N 0 0 280.349 3.037 1 5 CGBFRN COc1cccc2c(Cl)c3ccc(=O)oc3nc12 ZINC000040950537 174438080 /nfs/dbraw/zinc/43/80/80/174438080.db2.gz UQEWPPFSRAMIBU-UHFFFAOYSA-N 0 0 261.664 3.003 1 5 CGBFRN