smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3[N@+](C)([O-])CC2 ZINC000299844834 717181517 /nfs/dbraw/zinc/18/15/17/717181517.db2.gz SAWSWZQULQPSLR-FOIQADDNSA-N 0 0 311.381 3.469 1 5 DGBFRN O=c1c2ccccc2oc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12 ZINC000003871603 181050399 /nfs/dbraw/zinc/05/03/99/181050399.db2.gz JLTNBMDVMUSXHQ-UHFFFAOYSA-N 0 0 321.292 3.099 1 5 in-vivo DGBFRN Nc1sc2c(c1C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000019776251 182146613 /nfs/dbraw/zinc/14/66/13/182146613.db2.gz YYNZJDLJGYZNKT-UHFFFAOYSA-N 0 0 302.355 3.348 1 5 DGBFRN NC(=O)Cc1ccccc1Oc1c(Cl)cccc1[N+](=O)[O-] ZINC000026392163 182440037 /nfs/dbraw/zinc/44/00/37/182440037.db2.gz XPAZIRNIQFCIBP-UHFFFAOYSA-N 0 0 306.705 3.068 1 5 DGBFRN Cc1ccc2c(c1)cc1c(=O)nc(-c3ccccc3)nc-1n2C ZINC000028642369 182532326 /nfs/dbraw/zinc/53/23/26/182532326.db2.gz PLFZQQMKTBSOOK-UHFFFAOYSA-N 0 0 301.349 3.409 1 5 DGBFRN C[n+]1c2c(cc3ccccc31)[n-]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c12 ZINC000040893499 183147197 /nfs/dbraw/zinc/14/71/97/183147197.db2.gz JOQVYLSPQOSKCE-UHFFFAOYSA-O 0 0 323.288 3.115 1 5 DGBFRN COc1ccc2nc3ccc(OC)cc3c(SCCO)c2c1 ZINC000005582580 181260281 /nfs/dbraw/zinc/26/02/81/181260281.db2.gz KQQNVJYEAFNAOR-UHFFFAOYSA-N 0 0 315.394 3.490 1 5 DGBFRN CCC(O)(CC)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000013581051 181864936 /nfs/dbraw/zinc/86/49/36/181864936.db2.gz DKOYUUQGTGZTNQ-UHFFFAOYSA-N 0 0 320.267 3.103 1 5 DGBFRN O=[N+]([O-])c1cccc(N[C@H]2Oc3ccccc3C=C2[N+](=O)[O-])c1 ZINC000013737778 181886656 /nfs/dbraw/zinc/88/66/56/181886656.db2.gz IHWCZNDXJCXVBS-HNNXBMFYSA-N 0 0 313.269 3.043 1 5 DGBFRN O=[N+]([O-])c1ccccc1O[C@H]1CCCC[C@@H]1Cn1ccnc1 ZINC000040861467 183144307 /nfs/dbraw/zinc/14/43/07/183144307.db2.gz DHUBNSRCSFPUCU-HIFRSBDPSA-N 0 0 301.346 3.429 1 5 DGBFRN CC(C)n1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1 ZINC000095577733 185380640 /nfs/dbraw/zinc/38/06/40/185380640.db2.gz KQJXRZCKLTWSPW-UHFFFAOYSA-N 0 0 311.341 3.340 1 5 DGBFRN CNc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1 ZINC000072109129 191037540 /nfs/dbraw/zinc/03/75/40/191037540.db2.gz BZSFQQJCDIUDJU-UHFFFAOYSA-N 0 0 316.364 3.190 1 5 DGBFRN CCO[P@@](=O)(NC(C)C)Oc1ccc([N+](=O)[O-])cc1C ZINC000072122671 191040007 /nfs/dbraw/zinc/04/00/07/191040007.db2.gz QVFXWRIXCQYGDM-FQEVSTJZSA-N 0 0 302.267 3.425 1 5 DGBFRN CCO[P@@](=O)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072126282 191041591 /nfs/dbraw/zinc/04/15/91/191041591.db2.gz HTLVBSLYHGBZMW-FQEVSTJZSA-N 0 0 302.267 3.425 1 5 DGBFRN CCCN[P@@](=O)(OCC)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072124439 191042264 /nfs/dbraw/zinc/04/22/64/191042264.db2.gz PIQXGUBIUGMIPX-HXUWFJFHSA-N 0 0 302.267 3.426 1 5 DGBFRN c1nnc(-c2cccc3c4cnccc4c(N4CCCC4)nc23)[nH]1 ZINC000073168444 191288520 /nfs/dbraw/zinc/28/85/20/191288520.db2.gz GZPFCSWSXRQYKX-UHFFFAOYSA-N 0 0 316.368 3.168 1 5 DGBFRN COc1cc2ccc3c(ccc(O)c3OC)c2c(OC)c1O ZINC000014650678 560223868 /nfs/dbraw/zinc/22/38/68/560223868.db2.gz LLRLPRUFUGWYOL-UHFFFAOYSA-N 0 0 300.310 3.430 1 5 biogenic,in-vitro DGBFRN COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3[N+](C)([O-])CC2 ZINC000095593990 717139313 /nfs/dbraw/zinc/13/93/13/717139313.db2.gz SAWSWZQULQPSLR-IWPPFLRJSA-N 0 0 311.381 3.469 1 5 DGBFRN CN(CCO)Cc1ccc2oc3cc(Cl)ccc3c(=O)c2c1 ZINC000040877082 183145229 /nfs/dbraw/zinc/14/52/29/183145229.db2.gz UBIMBKBRKARNSX-UHFFFAOYSA-N 0 0 317.772 3.024 1 5 DGBFRN O=[N+]([O-])c1ccc(O[C@H]2CCCC[C@@H]2n2ccnc2)c(F)c1 ZINC000066073844 184387046 /nfs/dbraw/zinc/38/70/46/184387046.db2.gz UZHWBCDZXPJXJL-ZFWWWQNUSA-N 0 0 305.309 3.493 1 5 DGBFRN COc1c2c3c(cc4ccccc4c3c(O)c1OC)N(C)C2=O ZINC000014779274 560226230 /nfs/dbraw/zinc/22/62/30/560226230.db2.gz UAIUTBSZGUFDRV-UHFFFAOYSA-N 0 0 309.321 3.306 1 5 biogenic,in-vitro DGBFRN CC(=O)O[C@@H]1C[C@@H]2C[C@@H](C)C[C@]34[C@@H]2CCC[N+]3([O-])CCC[C@H]14 ZINC000141026143 717152544 /nfs/dbraw/zinc/15/25/44/717152544.db2.gz AZBZYJLLVPEDIK-STYYKKJPSA-N 0 0 307.434 3.241 1 5 DGBFRN CCO[P@](=O)(NC(C)C)Oc1ccc([N+](=O)[O-])c(C)c1 ZINC000072123448 191042105 /nfs/dbraw/zinc/04/21/05/191042105.db2.gz HCRLHOJYYPWXLN-HXUWFJFHSA-N 0 0 302.267 3.425 1 5 DGBFRN CC=C1C[N+](C)([O-])C[C@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@@H]12 ZINC000014589919 181960831 /nfs/dbraw/zinc/96/08/31/181960831.db2.gz MADJEOFPDOQBHE-GOSBWFGGSA-N 0 0 310.397 3.434 1 5 DGBFRN COc1cc2cc(O)c(OC)c(OC)c2c2ccc(O)cc12 ZINC000014650808 181963814 /nfs/dbraw/zinc/96/38/14/181963814.db2.gz GIVSZLKTIBWYRM-UHFFFAOYSA-N 0 0 300.310 3.430 1 5 biogenic DGBFRN C/C=C1/C[N+]2([O-])[C@H]3C[C@@H]1[C@H](CO)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000238734810 717162298 /nfs/dbraw/zinc/16/22/98/717162298.db2.gz YIAQKDVHYHAHKH-QQYFUVBLSA-N 0 0 310.397 3.037 1 5 DGBFRN O=c1oc(Nc2ccccc2Cl)nc2cc([N+](=O)[O-])ccc12 ZINC000013779159 181895485 /nfs/dbraw/zinc/89/54/85/181895485.db2.gz UTSSHJMSFGLDRN-UHFFFAOYSA-N 0 0 317.688 3.493 1 5 DGBFRN CSc1nc2ncccc2c(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000027657467 182486325 /nfs/dbraw/zinc/48/63/25/182486325.db2.gz CFORRKRUXBMZFQ-UHFFFAOYSA-N 0 0 313.342 3.399 1 5 DGBFRN COc1cc2c3c(ccnc3-c3ccccc3C2=O)c1[N+](=O)[O-] ZINC000066100810 184389155 /nfs/dbraw/zinc/38/91/55/184389155.db2.gz DLZDROOSVPZQLL-UHFFFAOYSA-N 0 0 306.277 3.363 1 5 DGBFRN O[C@H]1[C@H]2O[C@H]2c2c3ccc4cccc5ccc(cc2[C@@H]1O)c3c54 ZINC000005845988 285371474 /nfs/dbraw/zinc/37/14/74/285371474.db2.gz DQEPMTIXHXSFOR-ZGXWSNOMSA-N 0 0 302.329 3.432 1 5 DGBFRN COc1ccc2c(ccc3cc(O)c(OC)c(OC)c32)c1O ZINC000028971854 560091531 /nfs/dbraw/zinc/09/15/31/560091531.db2.gz QRWFGIYPPNJHCO-UHFFFAOYSA-N 0 0 300.310 3.430 1 5 biogenic,in-vitro DGBFRN CCCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O ZINC000095555988 185379742 /nfs/dbraw/zinc/37/97/42/185379742.db2.gz JAQVAZNTWKPAOQ-UHFFFAOYSA-N 0 0 306.321 3.018 1 5 DGBFRN CC(C)N(C(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000029488782 190655938 /nfs/dbraw/zinc/65/59/38/190655938.db2.gz QTKCBHAFOZUUOB-UHFFFAOYSA-N 0 0 320.798 3.056 1 5 DGBFRN Nc1ccc2c(ccc3nc4ncc(Br)cc4n32)c1 ZINC000072142287 191049229 /nfs/dbraw/zinc/04/92/29/191049229.db2.gz JXSNKLSNPKSBCQ-UHFFFAOYSA-N 0 0 313.158 3.380 1 5 DGBFRN Cc1cn2c(C=O)c(-c3ccc(F)c([N+](=O)[O-])c3)nc2s1 ZINC000073140410 191282762 /nfs/dbraw/zinc/28/27/62/191282762.db2.gz HCZIOASIWAQCMW-UHFFFAOYSA-N 0 0 305.290 3.231 1 5 DGBFRN COc1cc2oc3ccc(Br)cc3c(=O)c2cc1O ZINC000073196700 191290649 /nfs/dbraw/zinc/29/06/49/191290649.db2.gz CEIQIJVDCXFDRD-UHFFFAOYSA-N 0 0 321.126 3.423 1 5 DGBFRN COc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2 ZINC000013532124 181858517 /nfs/dbraw/zinc/85/85/17/181858517.db2.gz BRQIEVOYMRUXNP-UHFFFAOYSA-N 0 0 323.308 3.246 1 5 DGBFRN COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000066260263 184399381 /nfs/dbraw/zinc/39/93/81/184399381.db2.gz UFGGHUIRJJQBNM-UHFFFAOYSA-N 0 0 312.285 3.397 1 5 DGBFRN C[C@H]1Oc2c(cc(O)c3oc4c(O)cccc4c(=O)c23)C1(C)C ZINC000015148355 571732858 /nfs/dbraw/zinc/73/28/58/571732858.db2.gz WJPITGSTUAHZBK-MRVPVSSYSA-N 0 0 312.321 3.416 1 5 endogenous,in-man DGBFRN C[C@@H]1Oc2c(cc(O)c3oc4c(O)cccc4c(=O)c23)C1(C)C ZINC000015148353 571732958 /nfs/dbraw/zinc/73/29/58/571732958.db2.gz WJPITGSTUAHZBK-QMMMGPOBSA-N 0 0 312.321 3.416 1 5 endogenous,in-man DGBFRN COc1nn(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12 ZINC000001647169 180883376 /nfs/dbraw/zinc/88/33/76/180883376.db2.gz ZKVBUVHEILDNMG-UHFFFAOYSA-N 0 0 301.277 3.141 1 5 DGBFRN O=c1cc[nH]c2c(Cl)c3nc(-c4ccccc4)c(=O)[nH]c3cc12 ZINC000073222919 191294915 /nfs/dbraw/zinc/29/49/15/191294915.db2.gz VOMHQBOACAJSGP-UHFFFAOYSA-N 0 0 323.739 3.497 1 5 DGBFRN CC(C)c1nc(=O)c2ccc([N+](=O)[O-])cc2n1-c1ccccc1 ZINC000027649743 182485617 /nfs/dbraw/zinc/48/56/17/182485617.db2.gz XCJCJGVGVSOWER-UHFFFAOYSA-N 0 0 309.325 3.417 1 5 DGBFRN O=C(c1cccc2c(=O)c3ccccc3[nH]c12)N1CCCCC1 ZINC000040939078 183150133 /nfs/dbraw/zinc/15/01/33/183150133.db2.gz GKOKLGAABWVELR-UHFFFAOYSA-N 0 0 306.365 3.307 1 5 DGBFRN O[C@@H]1c2cc3ccc4cccc5ccc(c3c45)c2[C@H]2O[C@H]2[C@@H]1O ZINC000002001186 560185348 /nfs/dbraw/zinc/18/53/48/560185348.db2.gz DQEPMTIXHXSFOR-WTGUMLROSA-N 0 0 302.329 3.432 1 5 in-vitro DGBFRN C[C@@H](O)Cn1c(/C=C/c2ccc3ccccc3c2)ncc1[N+](=O)[O-] ZINC000096929371 185392277 /nfs/dbraw/zinc/39/22/77/185392277.db2.gz LEAQBCCIWUFWOI-BUUCAEBMSA-N 0 0 323.352 3.496 1 5 DGBFRN O=C(Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])c2nonc21 ZINC000096931854 185392489 /nfs/dbraw/zinc/39/24/89/185392489.db2.gz HNFCSVWEKAXCPE-UHFFFAOYSA-N 0 0 318.676 3.037 1 5 DGBFRN CCO[P@@](=O)(NC(C)C)Oc1ccc([N+](=O)[O-])c(C)c1 ZINC000072123447 191041691 /nfs/dbraw/zinc/04/16/91/191041691.db2.gz HCRLHOJYYPWXLN-FQEVSTJZSA-N 0 0 302.267 3.425 1 5 DGBFRN O=[N+]([O-])c1cccc(-c2ncnc(-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000001649391 180884235 /nfs/dbraw/zinc/88/42/35/180884235.db2.gz SAJFRSKAFOGJCD-UHFFFAOYSA-N 0 0 323.268 3.022 1 5 DGBFRN c1nnc(-c2cccc3c4cnccc4c(NC4CC4)nc23)[nH]1 ZINC000073157688 191286444 /nfs/dbraw/zinc/28/64/44/191286444.db2.gz FCZYYBANBFQRMS-UHFFFAOYSA-N 0 0 302.341 3.142 1 5 DGBFRN Cc1ccc(-c2nnc3nnc4c5ccccc5[nH]c4n32)cc1 ZINC000098081964 193783540 /nfs/dbraw/zinc/78/35/40/193783540.db2.gz XEYVKEKDENXHPD-UHFFFAOYSA-N 0 0 300.325 3.129 1 5 DGBFRN C[C@H]1[C@@H]2Cc3cc([N+](=O)[O-])c([O-])cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040957041 183151392 /nfs/dbraw/zinc/15/13/92/183151392.db2.gz CDSURSMPIIMELV-GYOIFBIXSA-N 0 0 316.401 3.235 1 5 DGBFRN O=C(Nc1ccncc1)c1cnc2c3ccccc3ccc2c1O ZINC000040956652 183151593 /nfs/dbraw/zinc/15/15/93/183151593.db2.gz VOMQMTQTAGLOQV-UHFFFAOYSA-N 0 0 315.332 3.329 1 5 DGBFRN O=C(CCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 ZINC000043021837 183329526 /nfs/dbraw/zinc/32/95/26/183329526.db2.gz RZBOFNUQMCYYMQ-UHFFFAOYSA-N 0 0 323.308 3.460 1 5 DGBFRN CC(C)=CCc1c(=O)cc(O)c2c(O)c3cccc(O)c3[nH]c1-2 ZINC000014819122 560226685 /nfs/dbraw/zinc/22/66/85/560226685.db2.gz CJYNRANNVAEISB-UHFFFAOYSA-N 0 0 311.337 3.307 1 5 biogenic,in-vitro DGBFRN CCO[P@](=O)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072126283 191041355 /nfs/dbraw/zinc/04/13/55/191041355.db2.gz HTLVBSLYHGBZMW-HXUWFJFHSA-N 0 0 302.267 3.425 1 5 DGBFRN O[C@H]1[C@H]2O[C@H]2c2c3cc4cccc5c4c(c3ccc2[C@@H]1O)C=C5 ZINC000006094510 181311891 /nfs/dbraw/zinc/31/18/91/181311891.db2.gz OZOQTNHPJBUEGC-ZGXWSNOMSA-N 0 0 302.329 3.325 1 5 DGBFRN Cc1nn(-c2ccccc2)c2c1c(=O)[nH]c1ccc([N+](=O)[O-])cc21 ZINC000013588970 181866167 /nfs/dbraw/zinc/86/61/67/181866167.db2.gz QVSMHFXSOSVCTP-UHFFFAOYSA-N 0 0 320.308 3.084 1 5 DGBFRN CNc1nc2ccccc2n2c(-c3cccc([N+](=O)[O-])c3)cnc12 ZINC000043022606 183330515 /nfs/dbraw/zinc/33/05/15/183330515.db2.gz TZFVHSFXUDKESZ-UHFFFAOYSA-N 0 0 319.324 3.499 1 5 DGBFRN O=[N+]([O-])c1cccc(N2Cc3ccccc3OCC2=S)c1 ZINC000103204649 185438143 /nfs/dbraw/zinc/43/81/43/185438143.db2.gz GNZUBKHRTRLBBF-UHFFFAOYSA-N 0 0 300.339 3.321 1 5 DGBFRN Cc1ccc(OCCOc2ccc(Cl)cc2)c([N+](=O)[O-])n1 ZINC000073221401 191295066 /nfs/dbraw/zinc/29/50/66/191295066.db2.gz CSNFVUORZKSLBB-UHFFFAOYSA-N 0 0 308.721 3.409 1 5 DGBFRN COc1cccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12 ZINC000029043571 182549666 /nfs/dbraw/zinc/54/96/66/182549666.db2.gz PQMLSGDPSVOKBC-UHFFFAOYSA-N 0 0 307.305 3.105 1 5 DGBFRN C[C@H]1[C@@H]2Cc3ccc([O-])c([N+](=O)[O-])c3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040379899 183057972 /nfs/dbraw/zinc/05/79/72/183057972.db2.gz FGTWLCWQXIFUIM-MIUNTBIASA-N 0 0 316.401 3.235 1 5 DGBFRN O=c1[nH]ccc2nc(NCc3ccccn3)c3ccc(F)cc3c21 ZINC000064573011 184299990 /nfs/dbraw/zinc/29/99/90/184299990.db2.gz NKVMMNLSDVEDCO-UHFFFAOYSA-N 0 0 320.327 3.223 1 5 DGBFRN C/C=C1/C[N+](C)([O-])C[C@@H]2CCc3c4ccccc4[nH]c3C(=O)[C@H]12 ZINC000238739861 717162279 /nfs/dbraw/zinc/16/22/79/717162279.db2.gz UBWSJWFNAQQRKW-IINXEOJQSA-N 0 0 310.397 3.434 1 5 DGBFRN CCCCSC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000169326185 197741847 /nfs/dbraw/zinc/74/18/47/197741847.db2.gz JBJXXOYEBHNRCL-UHFFFAOYSA-N 0 0 307.327 3.375 1 5 DGBFRN CN(c1ccc2nc3ccccc3c(=O)n2n1)C1CCCCC1 ZINC000005152297 181209968 /nfs/dbraw/zinc/20/99/68/181209968.db2.gz OKMJJJISENEROA-UHFFFAOYSA-N 0 0 308.385 3.012 3 5 DGBFRN CN1C(=O)c2c3c4cc(O)ccc4[nH]c3c3ccccc3c2C1=O ZINC000013679823 181878624 /nfs/dbraw/zinc/87/86/24/181878624.db2.gz DIWDCGUMOQYNMI-UHFFFAOYSA-N 0 0 316.316 3.406 1 5 DGBFRN O=[N+]([O-])c1c2ccccc2cc2c1ccc1c2C=C[C@@H](O)[C@H]1O ZINC000027890579 182495654 /nfs/dbraw/zinc/49/56/54/182495654.db2.gz HXVOYNIFZXGULL-AEFFLSMTSA-N 0 0 307.305 3.322 1 5 DGBFRN O=C(Nc1ccccn1)c1cccc2c(=O)c3ccccc3[nH]c12 ZINC000040949843 183150592 /nfs/dbraw/zinc/15/05/92/183150592.db2.gz YGFOJHDTOTVKNC-UHFFFAOYSA-N 0 0 315.332 3.329 1 5 DGBFRN O=[N+]([O-])c1cc(NCc2cccc3nonc32)ccc1Cl ZINC000096931858 185392549 /nfs/dbraw/zinc/39/25/49/185392549.db2.gz GTMSMBUTSFZMMR-UHFFFAOYSA-N 0 0 304.693 3.397 1 5 DGBFRN O=C(Cn1cnc(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000073197857 191291111 /nfs/dbraw/zinc/29/11/11/191291111.db2.gz VMOMLXIICNJLTN-UHFFFAOYSA-N 0 0 307.309 3.341 1 5 DGBFRN CCO[P@](=O)(NC(C)C)Oc1cc(C)ccc1[N+](=O)[O-] ZINC000005862512 181291010 /nfs/dbraw/zinc/29/10/10/181291010.db2.gz RBYXSQQUDIPCLF-HXUWFJFHSA-N 0 0 302.267 3.425 1 5 DGBFRN NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc2ccccc21 ZINC000036387459 431838622 /nfs/dbraw/zinc/83/86/22/431838622.db2.gz ZPQQDOFEBJLAMW-UHFFFAOYSA-N 0 0 321.336 3.459 3 5 DGBFRN c1c2c(cc3c1cc1c4c(cc5c(c34)OCO5)CCN1)OCO2 ZINC000095486216 560061545 /nfs/dbraw/zinc/06/15/45/560061545.db2.gz ABTFKCCYVMVVNW-UHFFFAOYSA-N 0 0 307.305 3.418 1 5 biogenic,in-vitro DGBFRN CCCCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O ZINC000095556541 185379708 /nfs/dbraw/zinc/37/97/08/185379708.db2.gz NFAIWDNFDFFELA-UHFFFAOYSA-N 0 0 320.348 3.408 1 5 DGBFRN O=[N+]([O-])c1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1 ZINC000095588861 185381932 /nfs/dbraw/zinc/38/19/32/185381932.db2.gz PAJJDXNZWMLNFJ-UHFFFAOYSA-N 0 0 315.310 3.192 1 5 DGBFRN O=[N+]([O-])c1c2[nH]nnc2ccc1Nc1cc(F)cc(Cl)c1 ZINC000095597353 185382514 /nfs/dbraw/zinc/38/25/14/185382514.db2.gz ULASJZWNCQDHDI-UHFFFAOYSA-N 0 0 307.672 3.402 1 5 DGBFRN O=[N+]([O-])c1ccc2ncc(Nc3ccc4c(c3)OCCO4)nc2c1 ZINC000072107961 191038334 /nfs/dbraw/zinc/03/83/34/191038334.db2.gz QKNVPHBAVNNGND-UHFFFAOYSA-N 0 0 324.296 3.053 1 5 DGBFRN Clc1cccc(-c2nnc3nnc4c5ccccc5[nH]c4n32)c1 ZINC000098081959 193783329 /nfs/dbraw/zinc/78/33/29/193783329.db2.gz XYPXPCLPMNHINZ-UHFFFAOYSA-N 0 0 320.743 3.474 1 5 DGBFRN O=[N+]([O-])c1ccc(NC(=S)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000040394342 183060963 /nfs/dbraw/zinc/06/09/63/183060963.db2.gz JDUJMWQEWKVHRX-UHFFFAOYSA-N 0 0 303.299 3.291 1 5 DGBFRN Cc1ccc(S(=O)(=O)n2ccc3cc([N+](=O)[O-])ccc32)cc1 ZINC000049037467 183704504 /nfs/dbraw/zinc/70/45/04/183704504.db2.gz LNSITYAYVOYMGC-UHFFFAOYSA-N 0 0 316.338 3.095 1 5 DGBFRN Cc1nc([N+](=O)[O-])cn1C[C@H](O)c1ccc(Cl)cc1Cl ZINC000066076672 184387234 /nfs/dbraw/zinc/38/72/34/184387234.db2.gz CUKMKTSSFDLUTL-NSHDSACASA-N 0 0 316.144 3.140 1 5 DGBFRN CC1=CC[C@@H]2[C@@H](O[C@H](c3ccc([N+](=O)[O-])cc3)OC2(C)C)[C@@H]1O ZINC000096933448 185392754 /nfs/dbraw/zinc/39/27/54/185392754.db2.gz RCMZDJZJCUJYJG-FPCVCCKLSA-N 0 0 319.357 3.115 1 5 DGBFRN CCCN[P@](=O)(OCC)Oc1cc(C)ccc1[N+](=O)[O-] ZINC000072124670 191041417 /nfs/dbraw/zinc/04/14/17/191041417.db2.gz KZSFXKWZRSMFRF-FQEVSTJZSA-N 0 0 302.267 3.426 1 5 DGBFRN NC(=O)n1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000003948702 181058575 /nfs/dbraw/zinc/05/85/75/181058575.db2.gz TXAVIYCBJUQLRV-UHFFFAOYSA-N 0 0 324.296 3.177 1 5 DGBFRN COc1ccc([C@H]2Oc3c(cccc3OC)C=C2[N+](=O)[O-])cc1 ZINC000005955878 181301058 /nfs/dbraw/zinc/30/10/58/181301058.db2.gz JRKDJDBATCWDAD-MRXNPFEDSA-N 0 0 313.309 3.455 1 5 DGBFRN CC1(C)C=C([C@H]2CCC[S@]2=O)c2cc([N+](=O)[O-])ccc2O1 ZINC000027645049 182484927 /nfs/dbraw/zinc/48/49/27/182484927.db2.gz HVCJOHXWKWELRR-SZNDQCEHSA-N 0 0 307.371 3.060 1 5 DGBFRN COc1cc(NC(=O)c2ccc(C)cc2[N+](=O)[O-])cc(OC)c1 ZINC000042921417 183318025 /nfs/dbraw/zinc/31/80/25/183318025.db2.gz GFSKVJZKSAGFJY-UHFFFAOYSA-N 0 0 316.313 3.173 1 5 in-vivo DGBFRN Cc1nc([N+](=O)[O-])cn1C[C@@H](O)c1ccc(Cl)cc1Cl ZINC000066076674 184386815 /nfs/dbraw/zinc/38/68/15/184386815.db2.gz CUKMKTSSFDLUTL-LLVKDONJSA-N 0 0 316.144 3.140 1 5 DGBFRN CC=C1C[N@+](C)([O-])C[C@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@@H]12 ZINC000257479861 717178535 /nfs/dbraw/zinc/17/85/35/717178535.db2.gz MADJEOFPDOQBHE-YKHWHEBXSA-N 0 0 310.397 3.434 1 5 DGBFRN COC(=O)c1ccc(N(C)c2nc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000095598069 185382487 /nfs/dbraw/zinc/38/24/87/185382487.db2.gz YDQIYDFPZUYFPT-UHFFFAOYSA-N 0 0 321.720 3.198 1 5 DGBFRN O=[N+]([O-])c1cccc(N[C@@H]2Oc3ccccc3C=C2[N+](=O)[O-])c1 ZINC000013737779 181886626 /nfs/dbraw/zinc/88/66/26/181886626.db2.gz IHWCZNDXJCXVBS-OAHLLOKOSA-N 0 0 313.269 3.043 1 5 DGBFRN CCCCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 ZINC000040466107 183072838 /nfs/dbraw/zinc/07/28/38/183072838.db2.gz KTFCYDISLFJHIP-UHFFFAOYSA-N 0 0 304.346 3.066 1 5 DGBFRN O=c1c2ccccc2oc2cc(OC[C@@H]3CCCO3)cc(O)c12 ZINC000040877155 183145386 /nfs/dbraw/zinc/14/53/86/183145386.db2.gz ACSNEHGZALRVIK-NSHDSACASA-N 0 0 312.321 3.210 1 5 DGBFRN COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3 ZINC000014727096 560225144 /nfs/dbraw/zinc/22/51/44/560225144.db2.gz IVQJJWTYXXUJQG-UHFFFAOYSA-N 0 0 323.304 3.305 1 5 biogenic,in-vitro DGBFRN COc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12 ZINC000095590619 185382042 /nfs/dbraw/zinc/38/20/42/185382042.db2.gz KZCZRCOPRXZPOC-UHFFFAOYSA-N 0 0 306.321 3.200 1 5 DGBFRN O=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)c2nonc21 ZINC000096931856 185392590 /nfs/dbraw/zinc/39/25/90/185392590.db2.gz QMSKSWPJAZPIHJ-UHFFFAOYSA-N 0 0 304.693 3.397 1 5 DGBFRN Cc1ccc(NC(=O)C(=O)c2c[nH]c3cc([N+](=O)[O-])ccc23)cc1 ZINC000073141190 191283069 /nfs/dbraw/zinc/28/30/69/191283069.db2.gz VTDBZRRPSAXNIF-UHFFFAOYSA-N 0 0 323.308 3.206 1 5 DGBFRN CCOc1ccc(NC(=O)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000004069963 181068790 /nfs/dbraw/zinc/06/87/90/181068790.db2.gz UESDHVNMRUWDBM-UHFFFAOYSA-N 0 0 300.314 3.175 3 5 DGBFRN CC(=O)NCCn1nc2c3c1ccc(N)c3sc1ccccc21 ZINC000029326431 182560595 /nfs/dbraw/zinc/56/05/95/182560595.db2.gz IYMGGJILAZRPHC-UHFFFAOYSA-N 0 0 324.409 3.123 1 5 DGBFRN CSc1ccc(OCc2nc(Cl)c([N+](=O)[O-])n2C)cc1 ZINC000066078048 184387717 /nfs/dbraw/zinc/38/77/17/184387717.db2.gz GROLSINDDGWXBH-UHFFFAOYSA-N 0 0 313.766 3.283 1 5 DGBFRN C[C@H]1Oc2cc(O)c3c(=O)c4cccc(O)c4oc3c2C1(C)C ZINC000014636691 560223395 /nfs/dbraw/zinc/22/33/95/560223395.db2.gz SPSZQWKBQUMDPB-MRVPVSSYSA-N 0 0 312.321 3.416 1 5 in-vitro DGBFRN CCO[P@](=O)(NC(C)C)Oc1cccc([N+](=O)[O-])c1C ZINC000072123612 191041784 /nfs/dbraw/zinc/04/17/84/191041784.db2.gz UIDPUCNXXLCRMK-HXUWFJFHSA-N 0 0 302.267 3.425 1 5 DGBFRN CCCN[P@](=O)(OCC)Oc1ccc(C)cc1[N+](=O)[O-] ZINC000072124440 191042357 /nfs/dbraw/zinc/04/23/57/191042357.db2.gz PIQXGUBIUGMIPX-FQEVSTJZSA-N 0 0 302.267 3.426 1 5 DGBFRN O=c1cc(N2CCC(CO)CC2)oc2c1ccc1ccccc12 ZINC000013676937 181877801 /nfs/dbraw/zinc/87/78/01/181877801.db2.gz IMHARDAJGFBTST-UHFFFAOYSA-N 0 0 309.365 3.155 1 5 DGBFRN O=[N+]([O-])c1c2ccccc2cc2c1ccc1c2C=C[C@H](O)[C@@H]1O ZINC000027890597 182495858 /nfs/dbraw/zinc/49/58/58/182495858.db2.gz HXVOYNIFZXGULL-FUHWJXTLSA-N 0 0 307.305 3.322 1 5 DGBFRN O=[N+]([O-])c1ccc(O[C@H]2CCCC[C@@H]2Cn2ccnc2)cc1 ZINC000040393585 183061024 /nfs/dbraw/zinc/06/10/24/183061024.db2.gz RMHFGPDIWJPJMX-CJNGLKHVSA-N 0 0 301.346 3.429 1 5 DGBFRN COc1ccc2c(cc3c4c(cc5c(c42)OCO5)C(=O)N3)c1OC ZINC000045386052 183503379 /nfs/dbraw/zinc/50/33/79/183503379.db2.gz VQQFBJIXIQOSBS-UHFFFAOYSA-N 0 0 323.304 3.305 1 5 DGBFRN CCCCC/C=C\C=C\C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085589975 571785696 /nfs/dbraw/zinc/78/56/96/571785696.db2.gz GDMITEPIMYKPHX-USKNYQQNSA-O 0 0 312.430 3.119 1 5 endogenous,in-man DGBFRN COc1ccc(N(C(C)=O)c2nc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000095597460 185382412 /nfs/dbraw/zinc/38/24/12/185382412.db2.gz ZSARKUWETGQDIO-UHFFFAOYSA-N 0 0 321.720 3.336 1 5 DGBFRN O=[N+]([O-])c1c2ccccc2cc2c1ccc1c2C=C[C@H](O)[C@H]1O ZINC000006118091 181314110 /nfs/dbraw/zinc/31/41/10/181314110.db2.gz HXVOYNIFZXGULL-WMZOPIPTSA-N 0 0 307.305 3.322 1 5 DGBFRN O=[N+]([O-])c1cnc(/C=C/c2cccc3ccccc23)n1CCO ZINC000017063393 182073982 /nfs/dbraw/zinc/07/39/82/182073982.db2.gz VRIHFDUVNCUWMM-CMDGGOBGSA-N 0 0 309.325 3.107 1 5 DGBFRN O=c1c2ccccc2oc2cc(OC[C@H]3CCCO3)cc(O)c12 ZINC000040877158 183144973 /nfs/dbraw/zinc/14/49/73/183144973.db2.gz ACSNEHGZALRVIK-LLVKDONJSA-N 0 0 312.321 3.210 1 5 DGBFRN COc1cc2ccnc3c2c(c1[N+](=O)[O-])C(=O)c1ccccc1-3 ZINC000066100909 184388923 /nfs/dbraw/zinc/38/89/23/184388923.db2.gz RQKZSECOVAPECY-UHFFFAOYSA-N 0 0 306.277 3.363 1 5 DGBFRN O=[N+]([O-])c1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1[O-] ZINC000095583773 185381291 /nfs/dbraw/zinc/38/12/91/185381291.db2.gz OCDHFFDXJASOHU-UHFFFAOYSA-N 0 0 302.374 3.359 1 5 DGBFRN CCOC(=O)c1c(C)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000073219218 191295077 /nfs/dbraw/zinc/29/50/77/191295077.db2.gz GWAMSPSBBZHZRN-UHFFFAOYSA-N 0 0 302.330 3.394 1 5 DGBFRN Cn1c2c(O)cccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 ZINC000005762055 181281647 /nfs/dbraw/zinc/28/16/47/181281647.db2.gz JZQDCDLYNFZBIG-UHFFFAOYSA-N 0 0 323.348 3.287 1 5 DGBFRN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1c(=O)oc1ccccc21 ZINC000026823445 182454442 /nfs/dbraw/zinc/45/44/42/182454442.db2.gz BTNYAACDFHYWSK-UHFFFAOYSA-N 0 0 321.292 3.349 1 5 DGBFRN Cn1c(/C=C/c2ccccc2Br)ncc1[N+](=O)[O-] ZINC000040424642 183064923 /nfs/dbraw/zinc/06/49/23/183064923.db2.gz MVXIFILSCDGEOV-VOTSOKGWSA-N 0 0 308.135 3.261 1 5 DGBFRN CC1(C)CCc2cc3c(=O)c4ccc(O)cc4oc3c(O)c2O1 ZINC000096928327 185392278 /nfs/dbraw/zinc/39/22/78/185392278.db2.gz BEYLUVYOQJUNBE-UHFFFAOYSA-N 0 0 312.321 3.461 1 5 DGBFRN COc1cc2oc(=O)cc3c4cc(O)c(OC)cc4oc(c1)c23 ZINC000006017918 181306306 /nfs/dbraw/zinc/30/63/06/181306306.db2.gz ZXZGQGQLKDSDFC-UHFFFAOYSA-N 0 0 312.277 3.415 1 5 DGBFRN CCC[C@@]1(C)C=C(C(=S)NC)c2cc([N+](=O)[O-])ccc2O1 ZINC000026576736 182446691 /nfs/dbraw/zinc/44/66/91/182446691.db2.gz ULAKLWQAYCDHEM-HNNXBMFYSA-N 0 0 306.387 3.476 1 5 DGBFRN O=c1oc2ccccc2c(NCc2cccc(F)c2)c1[N+](=O)[O-] ZINC000101530988 193817263 /nfs/dbraw/zinc/81/72/63/193817263.db2.gz JEWOQUVXEKVHAR-JXAWBTAJSA-N 0 0 314.272 3.287 1 5 DGBFRN O=[N+]([O-])c1ccc(Cc2noc(NC3CCCCC3)n2)cc1 ZINC000066259756 184399413 /nfs/dbraw/zinc/39/94/13/184399413.db2.gz SZPNFLXMUVATRN-UHFFFAOYSA-N 0 0 302.334 3.313 1 5 DGBFRN Cc1cccc2cc3c(=O)nc(-c4ccccc4)nc-3n(C)c12 ZINC000028642377 182532228 /nfs/dbraw/zinc/53/22/28/182532228.db2.gz YMVXARFQKDILIJ-UHFFFAOYSA-N 0 0 301.349 3.409 1 5 DGBFRN O=C(Cn1ccnc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000299861541 1201716669 /nfs/dbraw/zinc/71/66/69/1201716669.db2.gz IKLFWWCIJKDTCF-UHFFFAOYSA-N 0 0 307.309 3.341 1 5 DGBFRN C/C=C1/C[N+]2([O-])[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c2ccccc2n(C)c13 ZINC000238733397 717162369 /nfs/dbraw/zinc/16/23/69/717162369.db2.gz CQMOEYFWKJCJNR-POGVZWABSA-N 0 0 324.424 3.047 1 5 DGBFRN CCCN[P@@](=O)(OCC)Oc1cc(C)ccc1[N+](=O)[O-] ZINC000072124669 191041771 /nfs/dbraw/zinc/04/17/71/191041771.db2.gz KZSFXKWZRSMFRF-HXUWFJFHSA-N 0 0 302.267 3.426 1 5 DGBFRN CCOc1ccc(NC(=O)c2ccc(Cl)nc2)c([N+](=O)[O-])c1 ZINC000003966288 181059512 /nfs/dbraw/zinc/05/95/12/181059512.db2.gz AZTZYBQIAKREOS-UHFFFAOYSA-N 0 0 321.720 3.294 1 5 DGBFRN COc1cc2cc(OC)c3c(=O)cc(C)oc3c2c(OC)c1 ZINC000013373687 181847348 /nfs/dbraw/zinc/84/73/48/181847348.db2.gz XIPRKZKXZRMYTO-UHFFFAOYSA-N 0 0 300.310 3.280 1 5 DGBFRN COc1ccc(O)c2c1ccc1cc(O)c(OC)c(OC)c12 ZINC000049792999 560083827 /nfs/dbraw/zinc/08/38/27/560083827.db2.gz RWWKZMYUOWSSPW-UHFFFAOYSA-N 0 0 300.310 3.430 1 5 biogenic,in-vitro DGBFRN COc1ccc2c3oc4cc5c(cc4c3c(=O)oc2c1)OCO5 ZINC000014587565 560222501 /nfs/dbraw/zinc/22/25/01/560222501.db2.gz ZIZYKBRERUNPAU-UHFFFAOYSA-N 0 0 310.261 3.430 1 5 biogenic,in-vitro DGBFRN O=[N+]([O-])c1cc(Br)c2nc3ccccc3nc2c1 ZINC000072108879 191038324 /nfs/dbraw/zinc/03/83/24/191038324.db2.gz NDZRJAGSISJODU-UHFFFAOYSA-N 0 0 304.103 3.454 1 5 DGBFRN CCO[P@](=O)(NC(C)C)Oc1ccc([N+](=O)[O-])cc1C ZINC000072122672 191040143 /nfs/dbraw/zinc/04/01/43/191040143.db2.gz QVFXWRIXCQYGDM-HXUWFJFHSA-N 0 0 302.267 3.425 1 5 DGBFRN COc1cc2c3c(c(C)c4ccccc4c3c1OC)NC(=O)C2=O ZINC000015263932 290917299 /nfs/dbraw/zinc/91/72/99/290917299.db2.gz XURJNCATKSWBQE-UHFFFAOYSA-N 0 0 321.332 3.453 1 5 biogenic,in-vitro DGBFRN CCOC(=O)/C=C/n1c2ccccc2c(=O)c2cc(OC)ccc21 ZINC000005499621 181250006 /nfs/dbraw/zinc/25/00/06/181250006.db2.gz APXGUUCNSPKSIG-ZHACJKMWSA-N 0 0 323.348 3.197 1 5 DGBFRN O=C1c2ccccc2-c2cnc(-c3cccc([N+](=O)[O-])c3)nc21 ZINC000014970125 181979581 /nfs/dbraw/zinc/97/95/81/181979581.db2.gz TXKNLEVQBOYSNF-UHFFFAOYSA-N 0 0 303.277 3.263 1 5 DGBFRN CCOC(=O)COc1ccc2c3cc([N+](=O)[O-])oc3ccc2c1 ZINC000025972899 182427043 /nfs/dbraw/zinc/42/70/43/182427043.db2.gz GWDXRJDHTMYYPN-UHFFFAOYSA-N 0 0 315.281 3.436 1 5 DGBFRN CSc1nc2ncccc2c(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000027655661 182485453 /nfs/dbraw/zinc/48/54/53/182485453.db2.gz OJAOTWLBOOBDLK-UHFFFAOYSA-N 0 0 313.342 3.399 1 5 DGBFRN C/C=C1/C[N+]2([O-])CC[C@@]34c5ccc(OC)cc5N[C@@H]3C[C@@H]1C[C@H]42 ZINC000238779819 717163515 /nfs/dbraw/zinc/16/35/15/717163515.db2.gz FTXYPZVPKNAUEB-AIXDOQHASA-N 0 0 312.413 3.184 1 5 DGBFRN COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3[N@@+](C)([O-])CC2 ZINC000255264107 717171571 /nfs/dbraw/zinc/17/15/71/717171571.db2.gz SAWSWZQULQPSLR-QRWLVFNGSA-N 0 0 311.381 3.469 1 5 DGBFRN CCO[P@@](=O)(NC(C)C)Oc1cccc([N+](=O)[O-])c1C ZINC000072123611 191041229 /nfs/dbraw/zinc/04/12/29/191041229.db2.gz UIDPUCNXXLCRMK-FQEVSTJZSA-N 0 0 302.267 3.425 1 5 DGBFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1 ZINC000005963545 181301514 /nfs/dbraw/zinc/30/15/14/181301514.db2.gz QMIBOFBCPAGGAC-UHFFFAOYSA-N 0 0 309.321 3.277 1 5 biogenic,in-vitro DGBFRN COC(=O)N(COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000040762470 183130641 /nfs/dbraw/zinc/13/06/41/183130641.db2.gz RQIXVQCKUUWXSY-UHFFFAOYSA-N 0 0 302.286 3.204 1 5 DGBFRN O=C1c2ccccc2N=C1C1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000095606426 185382786 /nfs/dbraw/zinc/38/27/86/185382786.db2.gz SJVVUBXEQRYTIE-UHFFFAOYSA-N 0 0 307.265 3.099 1 5 DGBFRN Cc1nc2ccccc2c2ncn(Cc3ccccc3)c(=O)c12 ZINC000073197541 191291903 /nfs/dbraw/zinc/29/19/03/191291903.db2.gz BQBJKKJZIMIGRU-UHFFFAOYSA-N 0 0 301.349 3.301 1 5 DGBFRN Cc1nc2ccccc2c2ncn(CCc3ccccc3)c(=O)c12 ZINC000073197540 191291904 /nfs/dbraw/zinc/29/19/04/191291904.db2.gz FSZKNZGTRQVNDU-UHFFFAOYSA-N 0 0 315.376 3.496 1 5 DGBFRN COc1ccc(-c2nccn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000043079766 183335002 /nfs/dbraw/zinc/33/50/02/183335002.db2.gz TVPUUDRVHIKTCI-UHFFFAOYSA-N 0 0 323.308 3.155 1 5 DGBFRN O=c1[nH]ccc2nc(NC3CC(F)(F)C3)c3ccc(F)cc3c21 ZINC000064549714 184299700 /nfs/dbraw/zinc/29/97/00/184299700.db2.gz ASPDEPIEGDDDCD-UHFFFAOYSA-N 0 0 319.286 3.425 1 5 DGBFRN CN1CCc2cc3c(c4c5cc6c(cc5cc1c24)OCO6)OCO3 ZINC000014613040 560223054 /nfs/dbraw/zinc/22/30/54/560223054.db2.gz ZTXGGRMVULLHNF-UHFFFAOYSA-N 0 0 321.332 3.443 1 5 biogenic,in-vitro DGBFRN C[C@@H]1Oc2cc(O)c3c(=O)c4cccc(O)c4oc3c2C1(C)C ZINC000014636689 560223416 /nfs/dbraw/zinc/22/34/16/560223416.db2.gz SPSZQWKBQUMDPB-QMMMGPOBSA-N 0 0 312.321 3.416 1 5 in-vitro DGBFRN C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@@H](C(=O)[O-])[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000038317217 717126348 /nfs/dbraw/zinc/12/63/48/717126348.db2.gz JCECAVUEIWGKAR-GPVJNJQOSA-O 0 0 323.416 3.261 1 5 DGBFRN CC=C1C[N@@+](C)([O-])C[C@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@@H]12 ZINC000299806702 717180213 /nfs/dbraw/zinc/18/02/13/717180213.db2.gz MADJEOFPDOQBHE-DFMZXIGMSA-N 0 0 310.397 3.434 1 5 DGBFRN O=C(Cn1ccnc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000073197856 191291204 /nfs/dbraw/zinc/29/12/04/191291204.db2.gz ORAVVQUWJJXMIU-UHFFFAOYSA-N 0 0 307.309 3.341 1 5 DGBFRN C[C@H](O)Cn1c(/C=C/c2ccc3ccccc3c2)ncc1[N+](=O)[O-] ZINC000096929370 185392217 /nfs/dbraw/zinc/39/22/17/185392217.db2.gz LEAQBCCIWUFWOI-XOVSCCBYSA-N 0 0 323.352 3.496 1 5 DGBFRN CCO[P@](=O)(NC(C)C)Oc1cc([N+](=O)[O-])ccc1C ZINC000072124295 191042323 /nfs/dbraw/zinc/04/23/23/191042323.db2.gz RDOASNZVDYWCPP-HXUWFJFHSA-N 0 0 302.267 3.425 1 5 DGBFRN O=c1c(Cl)c(Cl)cnn1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000084653239 192451133 /nfs/dbraw/zinc/45/11/33/192451133.db2.gz DPHMFVFSTGPGGA-AATRIKPKSA-N 0 0 312.112 3.086 1 5 DGBFRN Cc1nc2ccccc2n2c1nnc2-c1ccccc1[N+](=O)[O-] ZINC000073141862 191282242 /nfs/dbraw/zinc/28/22/42/191282242.db2.gz QKWYLCALFFTEAL-UHFFFAOYSA-N 0 0 305.297 3.161 1 5 DGBFRN Cc1c[nH]c(=O)c([N+](=O)[O-])c1Sc1nc2ccccc2s1 ZINC000005891838 181293507 /nfs/dbraw/zinc/29/35/07/181293507.db2.gz VZBMNOFXVNZPQT-UHFFFAOYSA-N 0 0 319.367 3.352 1 5 DGBFRN Clc1ccccc1-c1nnc2nnc3c4ccccc4[nH]c3n21 ZINC000098083609 193783347 /nfs/dbraw/zinc/78/33/47/193783347.db2.gz OTUATAFEHOULAQ-UHFFFAOYSA-N 0 0 320.743 3.474 1 5 DGBFRN CC(=O)NCCc1cc(O)c2[nH]ccc3c4ccccc4nc1c32 ZINC000039164052 183014658 /nfs/dbraw/zinc/01/46/58/183014658.db2.gz RMXWHFNVDZAMHE-UHFFFAOYSA-N 0 0 319.364 3.254 1 5 DGBFRN CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000040898791 183147074 /nfs/dbraw/zinc/14/70/74/183147074.db2.gz MPTDFBGZBJDDLK-ZNMIVQPWSA-N 0 0 311.403 3.319 1 5 DGBFRN O=C(Nc1ccncc1)c1cccc2c(=O)c3ccccc3[nH]c12 ZINC000040981211 183154690 /nfs/dbraw/zinc/15/46/90/183154690.db2.gz ZUXYPEORVCGYKP-UHFFFAOYSA-N 0 0 315.332 3.329 1 5 DGBFRN CCO[P@@](=O)(NC(C)C)Oc1cc([N+](=O)[O-])ccc1C ZINC000102082047 193860994 /nfs/dbraw/zinc/86/09/94/193860994.db2.gz RDOASNZVDYWCPP-FQEVSTJZSA-N 0 0 302.267 3.425 1 5 DGBFRN C[C@H]1CC[C@H](C)N(c2cc(=O)n3ccc4ccccc4c3n2)C1 ZINC000013608175 134513997 /nfs/dbraw/zinc/51/39/97/134513997.db2.gz XYIMDEUMYCPVNQ-KBPBESRZSA-N 0 0 307.397 3.473 1 5 DGBFRN O=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3n3cnnc23)c1 ZINC000040915492 183148010 /nfs/dbraw/zinc/14/80/10/183148010.db2.gz SOCVISUZGMFOMZ-CMDGGOBGSA-N 0 0 317.308 3.356 1 5 DGBFRN O=c1oc2ccccc2c(NCCc2ccccc2)c1[N+](=O)[O-] ZINC000102297521 193872920 /nfs/dbraw/zinc/87/29/20/193872920.db2.gz ORXQZJMQACSAKN-OBGWFSINSA-N 0 0 310.309 3.190 1 5 DGBFRN O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(O)cc2O)s1 ZINC000095589354 185382082 /nfs/dbraw/zinc/38/20/82/185382082.db2.gz YNBINMFGXHGNKW-UHFFFAOYSA-N 0 0 315.310 3.192 1 5 DGBFRN O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])c3nonc32)cc1 ZINC000096933901 185392639 /nfs/dbraw/zinc/39/26/39/185392639.db2.gz AMKBVHFDRKAYQV-UHFFFAOYSA-N 0 0 318.270 3.190 1 5 DGBFRN Cn1c(/C=C/c2ccc(OC(F)(F)F)cc2)ncc1[N+](=O)[O-] ZINC000014181023 181933233 /nfs/dbraw/zinc/93/32/33/181933233.db2.gz LSBMJDLUFMJJOW-QPJJXVBHSA-N 0 0 313.235 3.397 1 5 DGBFRN O=c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc2ccccc12 ZINC000026166900 182432287 /nfs/dbraw/zinc/43/22/87/182432287.db2.gz RVMWEPCHMGKNQV-UHFFFAOYSA-N 0 0 312.237 3.276 1 5 DGBFRN Nc1ccc(Sc2cc(N)c3ncccc3c2[N+](=O)[O-])cc1 ZINC000029475442 182566869 /nfs/dbraw/zinc/56/68/69/182566869.db2.gz FPXUFQWHHACKFO-UHFFFAOYSA-N 0 0 312.354 3.459 1 5 DGBFRN CCNc1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1 ZINC000096910794 185391079 /nfs/dbraw/zinc/39/10/79/185391079.db2.gz MFANVHFLECCKPR-UHFFFAOYSA-N 0 0 319.264 3.015 1 5 DGBFRN CNc1c2c3c(c4ccccc4nc3c3c1C(=O)CCN3)C=N2 ZINC000006378962 181335962 /nfs/dbraw/zinc/33/59/62/181335962.db2.gz QENMGCRDNVDPEH-UHFFFAOYSA-N 0 0 302.337 3.492 1 5 DGBFRN CNC(=S)C1=C[C@H](C(C)(C)C)Oc2ccc([N+](=O)[O-])cc21 ZINC000026578070 182447382 /nfs/dbraw/zinc/44/73/82/182447382.db2.gz BKBNGLHMMYVPDX-CYBMUJFWSA-N 0 0 306.387 3.332 1 5 DGBFRN COc1cccc2c3c4c(cc5c3c(c(OC)c12)NC5=O)OCO4 ZINC000014727088 560225065 /nfs/dbraw/zinc/22/50/65/560225065.db2.gz LGDDKZBOKLRXPS-UHFFFAOYSA-N 0 0 323.304 3.305 1 5 biogenic,in-vitro DGBFRN