smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1cc([N+](=O)[O-])c(OCC)cc1N(CC)C(C)=O 5851271 UJTFFMKKJCRDAQ-UHFFFAOYSA-N 296.323 2.765 5 30 CFBC O=[N+]([O-])c1ccc(Sc2ncc3ccccn23)nc1 167005 DYZRTFXVHVWESY-UHFFFAOYSA-N 272.289 2.789 5 30 CFBC CC[C@@](C(N)=O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1 173431 LWEJCWQCPDVUPC-MRXNPFEDSA-N 284.315 2.776 5 30 CFBC COC(=O)c1cc([N+](=O)[O-])ccc1NC(=O)OC(C)(C)C 98181509 HNQHCRSHSQNNFP-UHFFFAOYSA-N 296.279 2.728 5 30 CFBC COC(=O)c1c(Cl)cc(Br)cc1[N+](=O)[O-] 575711643 ZXJOJPPHOCWRGX-UHFFFAOYSA-N 294.488 2.797 5 30 CFBC COC(=O)c1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cl 82164423 ZMRONAVCUFWMIM-UHFFFAOYSA-N 295.034 2.596 5 30 CFBC in-vitro Cc1ccc2nc(-c3ccc([N+](=O)[O-])o3)oc(=O)c2c1 90786 UHRPQRRENMILIX-UHFFFAOYSA-N 272.216 2.665 5 30 CFBC O=[N+]([O-])c1cccc(-n2nccc2C(F)(F)F)c1 95883351 ARKDGUSAGHWMGY-UHFFFAOYSA-N 257.171 2.799 5 30 CFBC CC(C)(C)c1n[nH]c(Sc2ncccc2[N+](=O)[O-])n1 14321530 SWWCOPILTIBVJR-UHFFFAOYSA-N 279.325 2.557 5 30 CFBC Cc1cc([N+](=O)[O-])c2nsnc2c1Br 64871477 YAQVKMQJFVGQJA-UHFFFAOYSA-N 274.099 2.670 5 30 CFBC COC(=O)Cc1ccc2oc3ccccc3c(=O)c2c1 4371159 ZVGRONOZVVFMDA-UHFFFAOYSA-N 268.268 2.662 5 30 CFBC O=[N+]([O-])c1cccc2sc(Br)nc12 85224604 KGTCDEQPSQJUMI-UHFFFAOYSA-N 259.084 2.967 5 30 CFBC O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1O 72654 SCYTUPMUFNZIQE-UHFFFAOYSA-N 258.233 2.553 5 30 CFBC CCOC(=O)c1ccncc1-c1cccc([N+](=O)[O-])c1 2524980 JHRPBJPYOUEUBO-UHFFFAOYSA-N 272.260 2.834 5 30 CFBC O=[N+]([O-])c1ccc(N2CCCCC2)nc1N1CCCCC1 19924624 BTDRVZHFTKDTHS-UHFFFAOYSA-N 290.367 2.970 5 30 CFBC COC(=O)c1cc(Br)c(C)c([N+](=O)[O-])c1F 716334779 MDIUAQCVFIYYCX-UHFFFAOYSA-N 292.060 2.591 5 30 CFBC Cc1ccc(-c2n[nH]c(-c3ccncc3)n2)c([N+](=O)[O-])c1 68105 OPSDEKSDADBOLJ-UHFFFAOYSA-N 281.275 2.750 5 30 CFBC CCOC(=O)c1ccc2oc3ccc(O)cc3c(=O)c2c1 4300845 IQMCRUASPXAXFO-UHFFFAOYSA-N 284.267 2.829 5 30 CFBC Cc1nc2[nH]cc([N+](=O)[O-])c2cc1Br 16678041 GCTFWAVAJXTYKT-UHFFFAOYSA-N 256.059 2.542 5 30 CFBC in-vitro Cc1cc(N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 4305250 XUBPQAUNPFETQV-UHFFFAOYSA-N 265.269 2.802 5 30 CFBC C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1 136709 UCDVPMZZVQUTJP-JTQLQIEISA-N 272.260 2.908 5 30 CFBC O=C1N[C@@H](c2ccc([N+](=O)[O-])s2)Nc2ccccc21 94305 UBXSITBCVLNRNX-NSHDSACASA-N 275.289 2.510 5 30 CFBC Cc1cc(C(=O)O)c(Br)c([N+](=O)[O-])c1F 2265383558 BDGQIYLIXXRICP-UHFFFAOYSA-N 278.033 2.503 5 30 CFBC COc1cc(OC)c2ncc([N+](=O)[O-])c(Cl)c2c1 98061816 DAIREYUTFTZDFA-UHFFFAOYSA-N 268.656 2.814 5 30 CFBC CN(C)c1cccc(Oc2ncnc(Cl)c2[N+](=O)[O-])c1 47844397 TVDIZEOJWOSQGC-UHFFFAOYSA-N 294.698 2.897 5 30 CFBC O=[N+]([O-])c1c(Cl)cccc1C1=CN2C=CS[C@H]2N1 223746915 AOFLGOBDVZPZJD-NSHDSACASA-N 281.724 2.953 5 30 CFBC COC(=O)N1c2ccc(F)c([N+](=O)[O-])c2CC[C@H]1C 1857792988 UBEXFVKLUHDRBE-SSDOTTSWSA-N 268.244 2.641 5 30 CFBC O=[N+]([O-])c1cccc2nc3c([N+](=O)[O-])cccc3nc12 6093869 BZGCNHUWISZVPK-UHFFFAOYSA-N 270.204 2.599 5 30 CFBC Nc1cc(N)c2ccc3c(N)cc(N)c4ccc1c2c43 196373690 AVMKQNSAQMMZPU-UHFFFAOYSA-N 262.316 2.913 5 30 CFBC Cc1cc([N+](=O)[O-])cc(C)c1N1CCSCC1 4306582 FJCKJBLRTMSPNP-UHFFFAOYSA-N 252.339 2.765 5 30 CFBC O=[N+]([O-])c1ccccc1-n1nccc1-c1ccncc1 72190555 RKLMYJWCLYRIEN-UHFFFAOYSA-N 266.260 2.843 5 30 CFBC N=C(N)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1 38080377 OZFQGCWWROZEMC-UHFFFAOYSA-N 257.249 2.671 5 30 CFBC in-vitro O=[N+]([O-])c1ccccc1-n1nccc1-c1ccccn1 72190541 HUUOHIHVJSAXJV-UHFFFAOYSA-N 266.260 2.843 5 30 CFBC C[C@H](Oc1cccc2c(=O)c3ccccc3oc12)C(=O)O 4343755 HRIRZFDQYQQDJG-VIFPVBQESA-N 284.267 2.798 5 30 CFBC O=[N+]([O-])c1ccc(-n2nccc2-c2cccnc2)cc1 72190568 NWNRBTLSPABRJQ-UHFFFAOYSA-N 266.260 2.843 5 30 CFBC NC(=O)c1ccccc1Sc1ccccc1[N+](=O)[O-] 85131 LGXNXBCKFYBGPD-UHFFFAOYSA-N 274.301 2.845 5 30 CFBC COC(=O)c1cc(Cl)c([N+](=O)[O-])cc1Cl 5997476 GTTBQPFPHTXRSZ-UHFFFAOYSA-N 250.037 2.688 5 30 CFBC O=[N+]([O-])c1cc2c(cc1[N+](=O)[O-])OC1(CCCCC1)O2 6091136 FTOUDLLHVRZGEH-UHFFFAOYSA-N 280.236 2.935 5 30 CFBC Nc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-] 39002710 JMXZAWGKMNHJKJ-UHFFFAOYSA-N 285.019 2.958 5 30 CFBC COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1 2038743 MJNAIAPNXYJWCT-UHFFFAOYSA-N 261.170 2.683 5 30 CFBC in-vitro Cc1nc(Br)c(Br)cc1[N+](=O)[O-] 238478324 RXSNSLLGYJIJSJ-UHFFFAOYSA-N 295.918 2.823 5 30 CFBC CCN(CC)c1ccc([N+](=O)[O-])c(N(CC)CC)n1 19880049 IAKYPCUHYSLUMU-UHFFFAOYSA-N 266.345 2.682 5 30 CFBC COC(=O)Cc1cccc2c(=O)c3ccccc3oc12 4375702 VCXVDQUZLYYWHE-UHFFFAOYSA-N 268.268 2.662 5 30 CFBC COc1c(Br)cc(F)c(F)c1[N+](=O)[O-] 216326441 TYMSSPYWFBRDDB-UHFFFAOYSA-N 268.013 2.644 5 30 CFBC O=[N+]([O-])c1c(Cl)cccc1C1=CN2C=CS[C@@H]2N1 223746852 AOFLGOBDVZPZJD-LLVKDONJSA-N 281.724 2.953 5 30 CFBC CCOC(=O)[C@@H](CC)Oc1c(Cl)cccc1[N+](=O)[O-] 95348081 NAQSGTMRPIJHMY-SNVBAGLBSA-N 287.699 2.969 5 30 CFBC O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(F)c1Cl 97054291 GZWPJSAGYIDQDN-UHFFFAOYSA-N 254.988 2.949 5 30 CFBC COc1cc(OC)c2c(Cl)c([N+](=O)[O-])cnc2c1 98061885 BMMACZJHJNSEBX-UHFFFAOYSA-N 268.656 2.814 5 30 CFBC O=C(C=Cc1cccc([N+](=O)[O-])c1)NCc1cccs1 2265356130 GSEHWQCVIZXDIR-UHFFFAOYSA-N 288.328 2.986 5 30 CFBC O=[N+]([O-])c1ccc(-n2ccc(C(F)(F)F)n2)cc1 117368 DTRAGIYUHHLQOB-UHFFFAOYSA-N 257.171 2.799 5 30 CFBC O=C(Oc1ccccc1)c1cc([N+](=O)[O-])ccc1O 39207098 VRFZRHOUUNUZKI-UHFFFAOYSA-N 259.217 2.520 5 30 CFBC O=[N+]([O-])c1cnc2ccc(Br)cc2c1 72194430 BUVTWYTUHAHUDO-UHFFFAOYSA-N 253.055 2.906 5 30 CFBC Cc1ccc(SC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1 120382 CJHWCUNBFYNBSD-UHFFFAOYSA-N 291.332 2.878 5 30 CFBC CCCCOC(=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 4389426 ZHLQREBWNKAVNC-UHFFFAOYSA-N 291.263 2.602 5 30 CFBC CN1C=NN(c2cc3c(ccc4ccccc43)oc2=O)C1 44710029 BCTGRCBJIPQOPN-UHFFFAOYSA-N 279.299 2.599 5 30 CFBC CCOC(=O)[C@H](CC)Oc1c(Cl)cccc1[N+](=O)[O-] 95348080 NAQSGTMRPIJHMY-JTQLQIEISA-N 287.699 2.969 5 30 CFBC Cc1c(Br)cc(C(=O)O)c(F)c1[N+](=O)[O-] 716334906 NHFUKIMZICQLGU-UHFFFAOYSA-N 278.033 2.503 5 30 CFBC COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C 2382733 WDRYOUPJEPKJGH-UHFFFAOYSA-N 254.242 2.809 5 30 CFBC O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1O 6535046 LKVUSGNOTHYDKI-UHFFFAOYSA-N 276.223 2.692 5 30 CFBC Cc1nn(C)c(Oc2ccc(F)cc2)c1[N+](=O)[O-] 4323856 IILWPPLCJITCOI-UHFFFAOYSA-N 251.217 2.568 5 30 CFBC Nc1ccccc1-c1nc(-c2cccc([N+](=O)[O-])c2)no1 151002 KMHGXADXXCWKHX-UHFFFAOYSA-N 282.259 2.894 5 30 CFBC O=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1 238850482 BVUNFAAOQWGVQX-IRXDYDNUSA-N 282.343 2.931 5 30 CFBC O=[N+]([O-])c1c(O)cc(Br)cc1Cl 575677162 HXCAFVFKZWFZFB-UHFFFAOYSA-N 252.451 2.716 5 30 CFBC O=C(C[C@H]1CCC[C@@H]1C(=O)O)c1cccc([N+](=O)[O-])c1 83328567 DYHTYNIMADNXII-SKDRFNHKSA-N 277.276 2.669 5 30 CFBC O=[N+]([O-])c1cccnc1OCc1cnc(Cl)s1 1401992 MJFNAGWBPUBTGX-UHFFFAOYSA-N 271.685 2.679 5 30 CFBC O=[N+]([O-])c1cccc([C@H](O)C(Cl)(Cl)Cl)c1 74153 QTPMEWPNYWDGID-ZETCQYMHSA-N 270.499 2.998 5 30 CFBC Cc1ncc(Br)c(Cl)c1[N+](=O)[O-] 306902151 POVUIXREVCHABT-UHFFFAOYSA-N 251.467 2.714 5 30 CFBC O=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1 34220568 BVUNFAAOQWGVQX-SJORKVTESA-N 282.343 2.931 5 30 CFBC O=[N+]([O-])c1cc(Br)cnc1OCC1CCC1 39325838 IKHHQLDXOZZDCR-UHFFFAOYSA-N 287.113 2.931 5 30 CFBC Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])n1 3119987 MQTKNZKMVSTJES-UHFFFAOYSA-N 275.220 2.999 5 30 CFBC CC(=O)Nc1cc(C)c(Br)cc1[N+](=O)[O-] 4364677 AQJRLODPFRPDNW-UHFFFAOYSA-N 273.086 2.624 5 30 CFBC O=C(O)c1c(Cl)cc(Br)cc1[N+](=O)[O-] 575676555 BHVKGDUOOHBRMZ-UHFFFAOYSA-N 280.461 2.709 5 30 CFBC O=C(CCC1CCCC1)Nc1ncc([N+](=O)[O-])s1 68740993 FJWZAZQGFYOXOO-UHFFFAOYSA-N 269.326 2.960 5 30 CFBC COC(=O)Cc1c(Cl)cc([N+](=O)[O-])cc1Cl 116096610 UYXKZLNFKXTYHE-UHFFFAOYSA-N 264.064 2.617 5 30 CFBC O=Cc1cccc(OCc2ccccc2)c1[N+](=O)[O-] 95757088 ZTUGKDLDLASBJO-UHFFFAOYSA-N 257.245 2.986 5 30 CFBC O=C1N[C@H](c2cccs2)Nc2ccc([N+](=O)[O-])cc21 4299775 HPEJHCRAWPYXGU-LLVKDONJSA-N 275.289 2.510 5 30 CFBC O=[N+]([O-])c1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1 5421788 NEPCHOJJTQMEKY-UHFFFAOYSA-N 294.288 2.585 5 30 CFBC COc1cc(OC)c(-c2ccc([N+](=O)[O-])cn2)c(OC)c1 21300371 SNTQLSPAFOSFNY-UHFFFAOYSA-N 290.275 2.683 5 30 CFBC Cc1ccc(OC(=O)c2cccs2)c([N+](=O)[O-])n1 92899 GXQUAQGJBDQBCA-UHFFFAOYSA-N 264.262 2.579 5 30 CFBC COC(=O)c1c2ccccc2[n+](C)c2ccccc12 5103614 PNIZNJYNDUMPRE-UHFFFAOYSA-N 252.293 2.604 5 30 CFBC in-vitro CC(CO)(CO)NCc1cc2ccccc2c2ccccc12 5761709 PBIHNSRRIKSORF-UHFFFAOYSA-N 295.382 2.826 5 30 CFBC O=C1Nc2ccccc2[C@H]1[C@H](C[N+](=O)[O-])c1ccccc1 100226464 AQGPXABTBYKUOU-HIFRSBDPSA-N 282.299 2.783 5 30 CFBC CC(=O)Nc1nc(/C=C/c2ccc([N+](=O)[O-])o2)cs1 5437720 OHZHSLXGQCWJRV-NSCUHMNNSA-N 279.277 2.773 5 30 CFBC O=C1Nc2ccccc2[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1 157132 AQGPXABTBYKUOU-UKRRQHHQSA-N 282.299 2.783 5 30 CFBC O=[N+]([O-])c1cnc2c(Br)cncc2c1Cl 584882081 KWCFLUGEJCAASS-UHFFFAOYSA-N 288.488 2.954 5 30 CFBC CC(=O)c1cc2c(N(C)C)nc3ccccc3c2oc1=O 33895468 NZUZEAQHYAGDEZ-UHFFFAOYSA-N 282.299 2.610 5 30 CFBC O=C(Nc1cccc([N+](=O)[O-])c1)c1ccnc(Cl)c1 2524973 RVVKEFXKLPBYAD-UHFFFAOYSA-N 277.667 2.896 5 30 CFBC CCOC(=O)CSc1sc(C(C)=O)cc1[N+](=O)[O-] 170686 BYRSFCNEIPEVHK-UHFFFAOYSA-N 289.334 2.514 5 30 CFBC CC(C)([C@H](O)c1ccc(Br)cc1)[N+](=O)[O-] 95347896 QVLHYPHMTPDZEP-SECBINFHSA-N 274.114 2.538 5 30 CFBC CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2Cl)c(=O)o1 38612145 ZVCSOYNAOLZQED-UHFFFAOYSA-N 297.698 2.685 5 30 CFBC CC(C)(C)OC(=O)Nc1cc(O)ccc1[N+](=O)[O-] 140725010 LBYWOOGCOYSUOC-UHFFFAOYSA-N 254.242 2.647 5 30 CFBC O=[N+]([O-])c1ccccc1-n1nccc1-c1nccs1 72190514 NGCUYSCPQVYGPX-UHFFFAOYSA-N 272.289 2.904 5 30 CFBC COc1ccc2c(=O)c(C)c(C)oc2c1[N+](C)(C)C 604971579 PRSVYVANULDBEL-UHFFFAOYSA-N 262.329 2.615 5 30 CFBC O=[N+]([O-])c1ccccc1-c1nc2cc(CO)cnc2s1 71863799 MULVRVQWCZXWET-UHFFFAOYSA-N 287.300 2.759 5 30 CFBC Cc1nn(C)c(Oc2ccccc2)c1C=C[N+](=O)[O-] 2265270009 RDEOPWIRRUUEGY-UHFFFAOYSA-N 259.265 2.768 5 30 CFBC O=c1c2cc3ccccc3cc2nnn1-c1ccccc1 6116827 OHHFEIRDCKETFR-UHFFFAOYSA-N 273.295 2.934 5 30 CFBC CC(C)(C)NC(=S)Nc1ccccc1[N+](=O)[O-] 4299932 BLHRAMCGFIBWLQ-UHFFFAOYSA-N 253.327 2.680 5 30 CFBC O=c1oc(-c2cccc(F)c2)nc2ccc([N+](=O)[O-])cc12 97153 SJBDSUISLVXNST-UHFFFAOYSA-N 286.218 2.902 5 30 CFBC COC(=O)Cc1ccc2oc3cc(OC)ccc3c(=O)c2c1 4375698 GWSMELHNFUVNEB-UHFFFAOYSA-N 298.294 2.670 5 30 CFBC O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1O 4381951 UGZDFLLCOFLFNY-UHFFFAOYSA-N 258.233 2.553 5 30 CFBC O=[N+]([O-])c1cc(I)c2cc[nH]c2c1 14983752 UMLHWZLRBBQYFO-UHFFFAOYSA-N 288.044 2.681 5 30 CFBC O=[N+]([O-])c1ccc(SCCc2ccncc2)nc1 5331432 DYZVDLJOGWZOSY-UHFFFAOYSA-N 261.306 2.720 5 30 CFBC COc1ccc(Oc2ccc([N+](=O)[O-])c3nonc23)cc1 168618 LVYSUFFNCAUSNI-UHFFFAOYSA-N 287.231 2.932 5 30 CFBC COC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl 5997498 IIOLRSLJSWKIEX-UHFFFAOYSA-N 250.037 2.688 5 30 CFBC Cc1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1 4299780 NYYQVSDUYUCIMX-UHFFFAOYSA-N 257.293 2.953 5 30 CFBC CC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1O 198558466 VJLHAXMEISVZRF-UHFFFAOYSA-N 250.037 2.810 5 30 CFBC CC(C)(C)OC(=O)Nc1ccnc(Cl)c1[N+](=O)[O-] 238857035 XURVZLVGUCMWRS-UHFFFAOYSA-N 273.676 2.990 5 30 CFBC COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1 898006 FPNKCZKRICBAKG-UHFFFAOYSA-N 272.256 2.674 5 30 CFBC biogenic,in-vitro C[N+](C)(C)CCN(Cc1ccccc1)c1ccccn1 31283978 UDNMSFMBZBZAOB-UHFFFAOYSA-N 270.400 2.794 5 30 CFBC O=C(O)c1ccc2nc(-c3cccc([N+](=O)[O-])c3)cn2c1 49646729 WOWYRZXTYDLPEL-UHFFFAOYSA-N 283.243 2.608 5 30 CFBC O=[N+]([O-])c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1 95221092 FINUNTLDSIYMAY-UHFFFAOYSA-N 253.601 2.705 5 30 CFBC O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1 88346239 BVUNFAAOQWGVQX-IAGOWNOFSA-N 282.343 2.931 5 30 CFBC O=C(Oc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 38241314 XCUWJEKPXRUYAT-UHFFFAOYSA-N 259.217 2.520 5 30 CFBC Cc1noc(C=Cc2ccc(C=O)cc2)c1[N+](=O)[O-] 2265276339 XTBHGNGABMUIIM-UHFFFAOYSA-N 258.233 2.874 5 30 CFBC CC(C)OC(=O)CCCc1ccc([N+](=O)[O-])cc1 33611511 WQUVMYDZSHRUNH-UHFFFAOYSA-N 251.282 2.869 5 30 CFBC O=C(C[C@H]1CCC[C@@H]1C(=O)O)c1ccc([N+](=O)[O-])cc1 83328584 LSQLVYQCTSAFJE-PWSUYJOCSA-N 277.276 2.669 5 30 CFBC CCOC(=O)Nc1ccc([N+](=O)[O-])cc1NC(=O)OCC 138366587 XGEZYXHGMXUORG-UHFFFAOYSA-N 297.267 2.732 5 30 CFBC CC[C@](C(N)=O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1 173432 LWEJCWQCPDVUPC-INIZCTEOSA-N 284.315 2.776 5 30 CFBC CC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1 140745 ZUIIWQIOCSLXPR-UHFFFAOYSA-N 275.216 2.610 5 30 CFBC CCN(CC)C(=S)Oc1ccc([N+](=O)[O-])cc1 1041773 KQOULKVCPZQYBD-UHFFFAOYSA-N 254.311 2.600 5 30 CFBC C[S@@](=N)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 13466345 CEPCEXBIGBAUEQ-HXUWFJFHSA-N 293.304 2.818 5 30 CFBC O=[N+]([O-])c1ccc2nc(-c3ccccc3O)[nH]c2c1 82153500 NLOABUHTENDFSD-UHFFFAOYSA-N 255.233 2.844 5 30 CFBC O=[N+]([O-])c1cc(Cl)ccc1N1CCSCC1 4300104 RURAXSKRCOSOKR-UHFFFAOYSA-N 258.730 2.801 5 30 CFBC Cc1nsc2nc(-c3ccc([N+](=O)[O-])cc3)cn12 39325872 OSJXKBSTJVUQJY-UHFFFAOYSA-N 260.278 2.674 5 30 CFBC COc1ccc(-c2nc(C(C)=O)cs2)cc1[N+](=O)[O-] 127803 NNVLCSJRIVQWFH-UHFFFAOYSA-N 278.289 2.930 5 30 CFBC CCC(=O)O[C@]1(c2ccccc2)C[N+](C)(C)C[C@H]1C 95882852 ULSMUJQAVQDDBQ-CZUORRHYSA-N 262.373 2.561 5 30 CFBC COc1cc(OC)c(C(F)(F)F)cc1[N+](=O)[O-] 138610 ZTTGCQBNBNKSSK-UHFFFAOYSA-N 251.160 2.631 5 30 CFBC O=[N+]([O-])c1cccnc1Oc1ccc(-c2nnco2)cc1 110483 MBXHVQXNQOQPMQ-UHFFFAOYSA-N 284.231 2.832 5 30 CFBC CCCCOCCOC(=O)c1ccc([N+](=O)[O-])cc1 33606214 ZMLRUVLQMMBFMO-UHFFFAOYSA-N 267.281 2.568 5 30 CFBC O=[N+]([O-])c1ccc(-n2nccc2-c2nccs2)cc1 72190515 ZXHZCSMRRXCMJR-UHFFFAOYSA-N 272.289 2.904 5 30 CFBC C=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)O)cc1 4217471 RBNZISNWCHORNF-VMPITWQZSA-N 285.259 2.760 5 30 CFBC in-man CN(C)c1ccc([C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 642883004 IEPOLNCVAQTGGC-OAHLLOKOSA-N 272.304 2.743 5 30 CFBC Cc1ccc(SC(=O)c2nn(C)c(C)c2[N+](=O)[O-])cc1 122929 KWVYJTZNOOTJKV-UHFFFAOYSA-N 291.332 2.878 5 30 CFBC CCCC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O 91813 JQUCYSDBXGMVFX-UHFFFAOYSA-N 261.233 2.684 5 30 CFBC CN(C)c1cc(-c2cccc([N+](=O)[O-])c2)oc(=O)c1Cl 142408 IQOVBBVGMCBTOB-UHFFFAOYSA-N 294.694 2.934 5 30 CFBC Cc1c(I)ccc(F)c1[N+](=O)[O-] 307217107 UKDCDBZJHUOORZ-UHFFFAOYSA-N 281.024 2.647 5 30 CFBC COc1c(Cl)cc([N+](=O)[O-])c(Cl)c1C(=O)O 2265383573 BTEXZGOFCWLJMS-UHFFFAOYSA-N 266.036 2.608 5 30 CFBC O=C1Nc2ccccc2[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1 100226469 AQGPXABTBYKUOU-ZFWWWQNUSA-N 282.299 2.783 5 30 CFBC Cc1ccc(-c2nc3n(c2[N+](=O)[O-])CCS3)cc1 5116279 ZJKAYMMROJSMCP-UHFFFAOYSA-N 261.306 2.872 5 30 CFBC COC(=O)c1cnc(Nc2ccccc2C)c([N+](=O)[O-])c1 4366230 VCJQABNWPWZOOG-UHFFFAOYSA-N 287.275 2.828 5 30 CFBC O=[N+]([O-])c1cccnc1Sc1ncc2ccccn12 166997 JGCRWDFCPMNLTQ-UHFFFAOYSA-N 272.289 2.789 5 30 CFBC Nc1cc(N)c2nc3ccccc3[n+](-c3ccccc3)c2c1 5934503 ZOPZNWUKYCLVFO-UHFFFAOYSA-O 287.346 2.829 5 30 CFBC CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](C)c2c1 5159493 YKPPAAHACUEQSE-UHFFFAOYSA-N 280.395 2.950 5 30 CFBC Cc1c(Cl)cnc(Br)c1[N+](=O)[O-] 113309579 KKBOTCHGLWDBBI-UHFFFAOYSA-N 251.467 2.714 5 30 CFBC O=[N+]([O-])c1cccc([C@@H](O)C(Cl)(Cl)Cl)c1 74156 QTPMEWPNYWDGID-SSDOTTSWSA-N 270.499 2.998 5 30 CFBC Cn1c2ccccc2c(=O)c2c1c(=O)c1ccccc1n2C 22007750 BRYCXXFBTUXJOK-UHFFFAOYSA-N 290.322 2.544 5 30 CFBC COc1ccccc1C(=O)NCc1ccccc1[N+](=O)[O-] 40379117 UDULSDRECPNEKD-UHFFFAOYSA-N 286.287 2.533 5 30 CFBC O=[N+]([O-])c1cc(I)cc2[nH]ccc12 14984605 HORGALNZISBFEM-UHFFFAOYSA-N 288.044 2.681 5 30 CFBC O=[N+]([O-])c1cc(CO)ccc1NC1CCCCC1 38526367 DBXDPBYWCFZXOR-UHFFFAOYSA-N 250.298 2.832 5 30 CFBC O=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)cs1 108635 WEEMTLZDWQOOKJ-UHFFFAOYSA-N 274.261 2.768 5 30 CFBC O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1 4578823 YTLRCQWMAYGBFQ-UHFFFAOYSA-N 279.273 2.509 5 30 CFBC CCN(CC)C(=S)Oc1ccccc1[N+](=O)[O-] 72068 IFNZCUJWJBGBHO-UHFFFAOYSA-N 254.311 2.600 5 30 CFBC C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1 136713 UCDVPMZZVQUTJP-SNVBAGLBSA-N 272.260 2.908 5 30 CFBC O=C1Nc2ccccc2[C@@H]1[C@@H](C[N+](=O)[O-])c1ccccc1 157135 AQGPXABTBYKUOU-DZGCQCFKSA-N 282.299 2.783 5 30 CFBC CC(C)(C)OC(=O)N1CCCC[C@H]1/C=C/[N+](=O)[O-] 309996518 BUSTZBISYJONFG-PCYYEKQGSA-N 256.302 2.566 5 30 CFBC O=C1N[C@H](c2ccc([N+](=O)[O-])s2)Nc2ccccc21 94308 UBXSITBCVLNRNX-LLVKDONJSA-N 275.289 2.510 5 30 CFBC C[C@@H](Oc1ccc2oc3ccccc3c(=O)c2c1)C(=O)O 4343760 KZLAIINPMDLMQY-SECBINFHSA-N 284.267 2.798 5 30 CFBC Nc1cc(Br)cc([N+](=O)[O-])c1Cl 38540040 KYMYQFRDLCDGMB-UHFFFAOYSA-N 251.467 2.593 5 30 CFBC CSCc1nnc(-c2cccc([N+](=O)[O-])c2)o1 113086 WUCMERQRKZNSPJ-UHFFFAOYSA-N 251.267 2.508 5 30 CFBC COC(=O)c1c(Cl)ccc(Cl)c1[N+](=O)[O-] 2007335 QAWANAKJSLISKW-UHFFFAOYSA-N 250.037 2.688 5 30 CFBC CN(C)c1cc(-c2ccc([N+](=O)[O-])cc2)oc(=O)c1Cl 142403 YLGLLBKYWYGNFU-UHFFFAOYSA-N 294.694 2.934 5 30 CFBC O=[N+]([O-])c1cccnc1N1CCC(C(F)(F)F)CC1 20230152 DIQVFCGYJUXJTM-UHFFFAOYSA-N 275.230 2.769 5 30 CFBC COc1cc2ncc([N+](=O)[O-])c(Cl)c2cc1OC 97897222 FJYMQJYFQAGVFY-UHFFFAOYSA-N 268.656 2.814 5 30 CFBC O=[N+]([O-])c1ccc(Br)c(OC2CC2)c1 95735644 ILCJNKRGLZLRMV-UHFFFAOYSA-N 258.071 2.899 5 30 CFBC O=[N+]([O-])c1ccc(Oc2n[nH]c3ccccc23)nc1 131806 IAADIFBEKMOUCT-UHFFFAOYSA-N 256.221 2.658 5 30 CFBC COP(=O)(OC)Oc1cc(C)c([N+](=O)[O-])c(C)c1 27730970 CSEMVYTXVZNGDN-UHFFFAOYSA-N 275.197 2.991 5 30 CFBC O=[N+]([O-])c1cc(Br)cnc1OC1CCC1 39325837 OYONVLRCSXXULI-UHFFFAOYSA-N 273.086 2.684 5 30 CFBC CCC(=O)O[C@]1(c2ccccc2)C[N+](C)(C)C[C@@H]1C 95882850 ULSMUJQAVQDDBQ-XJKSGUPXSA-N 262.373 2.561 5 30 CFBC CCCCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 4365089 ZFZHMJQVRVFPRI-UHFFFAOYSA-N 261.281 2.606 5 30 CFBC O=C1N[C@@H](c2cccs2)Nc2ccc([N+](=O)[O-])cc21 4299776 HPEJHCRAWPYXGU-NSHDSACASA-N 275.289 2.510 5 30 CFBC O=[N+]([O-])c1cnc(Nc2ccccc2)c([N+](=O)[O-])c1 3921342 VSPIDMLZNKKFOW-UHFFFAOYSA-N 260.209 2.642 5 30 CFBC CSc1nc(N)c(C(=O)c2ccccc2[N+](=O)[O-])s1 1774020969 WSCVNRJYZCBJSR-UHFFFAOYSA-N 295.345 2.586 5 30 CFBC Cc1nn(C)c(C(=O)Sc2ccccc2)c1[N+](=O)[O-] 120377 XIHFCVOUUZHIMP-UHFFFAOYSA-N 277.305 2.569 5 30 CFBC COc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1 4299949 UAGBTTFPPRXTTE-UHFFFAOYSA-N 283.353 2.688 5 30 CFBC O=[N+]([O-])c1ccc(-c2nnc(Cl)s2)c(F)c1 71051084 CKUGVYFTCFRJQF-UHFFFAOYSA-N 259.649 2.906 5 30 CFBC Cc1nc(Br)c(Cl)cc1[N+](=O)[O-] 306819964 MCYSKBSHXMLWTB-UHFFFAOYSA-N 251.467 2.714 5 30 CFBC CCc1ccc(OC(=O)N(C)C)c([N+](C)(C)C)c1 1852185 VNHSCBMUMTVLAI-UHFFFAOYSA-N 251.350 2.506 5 30 CFBC CNc1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-] 4362550 OGZFZUKEYJHOIT-UHFFFAOYSA-N 280.671 2.872 5 30 CFBC CC(C)Sc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 4364672 VQDVQCCZILWELM-UHFFFAOYSA-N 286.265 2.702 5 30 CFBC CC(C)COc1ncc(Br)cc1[N+](=O)[O-] 42389273 XKZHXUKQRFSFBH-UHFFFAOYSA-N 275.102 2.787 5 30 CFBC CCOC(=O)COc1cc(Cl)c(Cl)cc1[N+](=O)[O-] 139672394 WGJVDDNHKBUXML-UHFFFAOYSA-N 294.090 2.844 5 30 CFBC Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(C)CC1 7447154 XSBQLLWSDDUGOD-UHFFFAOYSA-N 291.351 2.574 5 30 CFBC C[N+](C)(C)c1cccc(OC(=O)c2ccc(N)cc2)c1 1998241 BVTUNUAVZBQSOD-UHFFFAOYSA-O 271.340 2.685 5 30 CFBC O=[N+]([O-])c1ccc(-n2nccc2-c2ccncc2)cc1 72190556 WUWYEQAJIPVAEV-UHFFFAOYSA-N 266.260 2.843 5 30 CFBC CCN(CC)C(=S)Oc1ccc(C)c([N+](=O)[O-])c1 72108 DJDXGYMMPPLKDG-UHFFFAOYSA-N 268.338 2.909 5 30 CFBC COC(=O)c1ccc(SC(C)C)c([N+](=O)[O-])c1 171289 ZHLCHCLDGCXREP-UHFFFAOYSA-N 255.295 2.882 5 30 CFBC O=C(C[C@H]1CCC[C@@H]1C(=O)O)c1ccccc1[N+](=O)[O-] 2579596 CTCGTAGEILSZFF-ZJUUUORDSA-N 277.276 2.669 5 30 CFBC CCOC(=O)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C 109932 JPHZKHJTDDSIBK-UHFFFAOYSA-N 289.291 2.574 5 30 CFBC O=[N+]([O-])c1ccccc1-n1nccc1-c1cccnc1 72190567 HOKZZVXWGPFRQP-UHFFFAOYSA-N 266.260 2.843 5 30 CFBC Cc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1 13656632 WJOYUEVZOJYZFV-UHFFFAOYSA-N 267.354 2.988 5 30 CFBC C[C@@H](Oc1cccc2c(=O)c3ccccc3oc12)C(=O)O 4343757 HRIRZFDQYQQDJG-SECBINFHSA-N 284.267 2.798 5 30 CFBC O=C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 37115643 XWFKHEIQFOPBIL-UHFFFAOYSA-N 288.225 2.783 5 30 CFBC CC(=O)Nc1ccc(Br)c(C)c1[N+](=O)[O-] 66345348 IXAMFCDBXQSERN-UHFFFAOYSA-N 273.086 2.624 5 30 CFBC CC(CO)(CO)NCc1cccc2ccc3ccccc3c12 5761722 QRKAYXCMKGJZHZ-UHFFFAOYSA-N 295.382 2.826 5 30 CFBC O=[N+]([O-])c1ccc(Oc2cncc(Cl)c2)nc1 92967 JEWIPPQAHZRBAE-UHFFFAOYSA-N 251.629 2.831 5 30 CFBC COc1ccc([N+](=O)[O-])c2c(OC)ccc([N+](=O)[O-])c12 5358379 MFYLMDOGKKSTKD-UHFFFAOYSA-N 278.220 2.673 5 30 CFBC O=Cc1ncc(Br)c2c([N+](=O)[O-])cccc12 96327364 TZKDPNLVFWNCAX-UHFFFAOYSA-N 281.065 2.718 5 30 CFBC O=c1c2cc3c(cc2c2cccc4ccn1c42)OCO3 1574726 DONUVZIVKLIMJU-UHFFFAOYSA-N 263.252 2.772 5 30 CFBC biogenic CCC(=O)O[C@@]1(c2ccccc2)C[N+](C)(C)C[C@H]1C 95882853 ULSMUJQAVQDDBQ-CJNGLKHVSA-N 262.373 2.561 5 30 CFBC Cc1nn2c(=O)c3cc4ccccc4cc3nc2s1 33885150 QSPWQNWCPDPOGK-UHFFFAOYSA-N 267.313 2.766 5 30 CFBC CC(C)OP(=O)(OCC[N+](C)(C)C)OC(C)C 2035979 HCJHXQJUBHFXPL-UHFFFAOYSA-N 268.314 2.667 5 30 CFBC C[N+]1(CCOc2cccc3c2OCCO3)CCCCCC1 31622899 NDGZPGHSPWDYMT-UHFFFAOYSA-N 292.399 2.857 5 30 CFBC CC(=O)c1ccc2sc3cc(=O)ccc-3nc2c1 5167625 ULPPMBLZALUHJB-UHFFFAOYSA-N 255.298 2.964 5 30 CFBC Cc1cc(Br)c([N+](=O)[O-])c(Br)n1 38780912 FSAHRQGULULCHM-UHFFFAOYSA-N 295.918 2.823 5 30 CFBC C[C@H](Oc1ccc2oc3ccccc3c(=O)c2c1)C(=O)O 4343758 KZLAIINPMDLMQY-VIFPVBQESA-N 284.267 2.798 5 30 CFBC O=[N+]([O-])c1ccc(Br)c(Cl)c1O 575677342 JKMLEQQPTQUNBJ-UHFFFAOYSA-N 252.451 2.716 5 30 CFBC O=[N+]([O-])c1ccccc1-n1nccc1C(F)(F)F 72190475 VGGROQRTRZAKBJ-UHFFFAOYSA-N 257.171 2.799 5 30 CFBC C=CC(=O)OCCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16697713 ZFJMQEZHIWVSOW-UHFFFAOYSA-N 294.263 2.555 5 30 CFBC Cc1nn2cc(-c3cccc([N+](=O)[O-])c3)nc2s1 144003 QWGOJBFMJIQQOP-UHFFFAOYSA-N 260.278 2.674 5 30 CFBC O=C(O)COc1ccc2sc3ccccc3c(=O)c2c1 33607841 LJUKODJASZSKFL-UHFFFAOYSA-N 286.308 2.878 5 30 CFBC C[S@](=N)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 100216346 CEPCEXBIGBAUEQ-FQEVSTJZSA-N 293.304 2.818 5 30 CFBC O=[N+]([O-])c1cc(Br)cnc1NC1CCC1 39325843 BTRLHRIMRXFTDW-UHFFFAOYSA-N 272.102 2.717 5 30 CFBC CC(C)(C)OC(=O)N1CCCC[C@@H]1/C=C/[N+](=O)[O-] 309996521 BUSTZBISYJONFG-TTZKWOQHSA-N 256.302 2.566 5 30 CFBC Cc1c(CC(=O)O)ccc2oc3ccccc3c(=O)c12 2265364174 NPPWLBRSUBRVGD-UHFFFAOYSA-N 268.268 2.882 5 30 CFBC Cc1cc(-c2nnc(C(F)(F)F)o2)ccc1[N+](=O)[O-] 81134 MAAKPRZRIGAMCG-UHFFFAOYSA-N 273.170 2.972 5 30 CFBC Cc1nc2cc(Br)cc([N+](=O)[O-])c2o1 41569143 VDUGSDRNCGHUBQ-UHFFFAOYSA-N 257.043 2.807 5 30 CFBC in-vitro O=[N+]([O-])c1ccc(-n2ccnc2)c(-n2cccc2)c1 84598 ZXISXARVSGCUHU-UHFFFAOYSA-N 254.249 2.571 5 30 CFBC CCOC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 196037167 SIRYUKGFXNSSNP-UHFFFAOYSA-N 267.284 2.858 5 30 CFBC CN(C)c1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-] 4364012 FJPJSVRRICHALM-UHFFFAOYSA-N 294.698 2.897 5 30 CFBC CCC(=O)O[C@@]1(c2ccccc2)C[N+](C)(C)C[C@@H]1C 95882851 ULSMUJQAVQDDBQ-BBRMVZONSA-N 262.373 2.561 5 30 CFBC O=[N+]([O-])c1ccccc1-c1nc2sccn2c1[N+](=O)[O-] 5117317 VKUDKRKFKJFDPD-UHFFFAOYSA-N 290.260 2.879 5 30 CFBC Cc1c([N+](=O)[O-])ccc(F)c1I 307450957 PEQVZIPDTLKJDM-UHFFFAOYSA-N 281.024 2.647 5 30 CFBC O=[N+]([O-])c1sccc1CS(=O)(=O)c1ccccc1 133314 FMKSGPNQGRRRSV-UHFFFAOYSA-N 283.330 2.630 5 30 CFBC CC(C)([C@@H](O)c1ccc(Br)cc1)[N+](=O)[O-] 95347897 QVLHYPHMTPDZEP-VIFPVBQESA-N 274.114 2.538 5 30 CFBC O=C1c2cccc([N+](=O)[O-])c2Cc2c1cccc2[N+](=O)[O-] 33606045 SHETWBIODFGNGI-UHFFFAOYSA-N 284.227 2.638 5 30 CFBC C[C@@](OCC[N+](C)(C)[O-])(c1ccccc1)c1ccccn1 65740679 SSGKPGKMFJONCR-QGZVFWFLSA-N 286.375 2.936 5 30 CFBC in-vitro O=[N+]([O-])c1ccc(O)c(Cl)c1Br 575678666 SFEDQXYDIGYWRW-UHFFFAOYSA-N 252.451 2.716 5 30 CFBC C[C@](OCC[N+](C)(C)[O-])(c1ccccc1)c1ccccn1 65740681 SSGKPGKMFJONCR-KRWDZBQOSA-N 286.375 2.936 5 30 CFBC in-vitro COC(=O)c1cc(Cl)c(Cl)cc1[N+](=O)[O-] 5997485 PVDDBRQEFFELHC-UHFFFAOYSA-N 250.037 2.688 5 30 CFBC CCOC(=O)[C@@H](C)c1ccc([N+](=O)[O-])c(Cl)c1 39424455 ZQYLPVMDRALBFI-ZETCQYMHSA-N 257.673 2.915 5 30 CFBC O=[N+]([O-])c1ccc(-n2nccc2-c2ccccn2)cc1 72190542 JNEUEKRMMAVGKJ-UHFFFAOYSA-N 266.260 2.843 5 30 CFBC CN(C)c1ccc([C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 642883003 IEPOLNCVAQTGGC-HNNXBMFYSA-N 272.304 2.743 5 30 CFBC O=C(Oc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1 1602621 OOKOBCBLUCPMQB-UHFFFAOYSA-N 259.217 2.520 5 30 CFBC Cc1nsc2nc(-c3cccc([N+](=O)[O-])c3)cn12 39326032 BRMGAHQFQFYATO-UHFFFAOYSA-N 260.278 2.674 5 30 CFBC O=[N+]([O-])c1ccc(-c2nc3sccn3c2[N+](=O)[O-])cc1 5117221 BRKUSHXUPGCTMP-UHFFFAOYSA-N 290.260 2.879 5 30 CFBC CCOC(=O)[C@H](C)c1ccc([N+](=O)[O-])c(Cl)c1 39424456 ZQYLPVMDRALBFI-SSDOTTSWSA-N 257.673 2.915 5 30 CFBC O=C1Nc2ccccc2C1=Cc1ccc(O)c([N+](=O)[O-])c1 2265239479 DSBYPNVFRAFCAS-UHFFFAOYSA-N 282.255 2.793 5 30 CFBC