smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1 3898934 CSKHWXZLDXSYSP-UHFFFAOYSA-N 298.342 4.145 5 50 CIBA O=[N+]([O-])c1ccc(-c2ccc(Br)cc2)cc1 1664889 LNYRWXNUGZFNIE-UHFFFAOYSA-N 278.105 4.024 5 50 CIBA in-vitro Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1[N+](=O)[O-] 2581928 AONWLLRFRJIKFS-UHFFFAOYSA-N 290.628 4.124 5 50 CIBA O=c1c2ccccc2n(-c2ccccc2)c2ccccc12 4522397 GOKIEMZASYETFM-UHFFFAOYSA-N 271.319 4.144 5 50 CIBA CCc1ccccc1NC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 3086090 GMPUIUCXZKXPEE-UHFFFAOYSA-N 299.330 4.110 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1-c1ccc2cccc(C)c2n1 63315 XZSVWVSLSBLNLZ-UHFFFAOYSA-N 278.311 4.427 5 50 CIBA CCn1c2ccc(C)cc2c2nc3ccccc3nc21 202913 IPNHESCIWZFJHE-UHFFFAOYSA-N 261.328 4.066 5 50 CIBA CCCn1c2ccccc2c2nc3ccccc3nc21 441412 SCWSDOZTDXPEKI-UHFFFAOYSA-N 261.328 4.148 5 50 CIBA O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1 150556 GSQPMKQJTMHIFH-UHFFFAOYSA-N 265.721 4.399 5 50 CIBA CN(C)c1c2ccccc2nc2c1oc1ccccc12 39172328 YEJBUXKATCHOBF-UHFFFAOYSA-N 262.312 4.200 5 50 CIBA CNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 12417188 QXTHEDXWJYYYMK-UHFFFAOYSA-N 286.375 4.104 5 50 CIBA CC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 1853338 RYENKYFYCRUUAC-UHFFFAOYSA-N 291.690 4.243 5 50 CIBA CC[C@@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 272210 HPZSMJWZKJBVGV-GFCCVEGCSA-N 298.342 4.361 5 50 CIBA C[Si](C)(C)CCSCc1ccc([N+](=O)[O-])cc1 725245056 DRQYHLQGDVVJOY-UHFFFAOYSA-N 269.442 4.166 5 50 CIBA Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1[N+](=O)[O-] 3086095 SMWITMDRJPAFEJ-UHFFFAOYSA-N 299.330 4.164 5 50 CIBA C=Cc1cc(O)cc2ccc3c(C)c(O)ccc3c12 15149475 GSSPKCPIRDPBQE-UHFFFAOYSA-N 250.297 4.356 5 50 CIBA biogenic,in-vitro C/C(=C\c1ccc(C(C)C)c([N+](=O)[O-])c1)c1cnccn1 180380969 YLOGYBZVJIJEIK-XYOKQWHBSA-N 283.331 4.069 5 50 CIBA O=[N+]([O-])c1ccc2cc(OCc3ccccc3)ccc2c1 261493708 HRRQUQNHQBJJTO-UHFFFAOYSA-N 279.295 4.327 5 50 CIBA CCOc1ccc(NSc2ccccc2[N+](=O)[O-])cc1 138958 LUKGHGWVZINXIV-UHFFFAOYSA-N 290.344 4.113 5 50 CIBA CN(C)c1ccc2c(=S)c3ccc(N(C)C)cc3[nH]c2c1 71771081 BEODUWYGZINBFT-UHFFFAOYSA-N 297.427 4.183 5 50 CIBA CC(=O)c1cc(C)c(Oc2ccc([N+](=O)[O-])cc2)c(C)c1 40451230 KSFIZFGPHTYQAP-UHFFFAOYSA-N 285.299 4.207 5 50 CIBA O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2s1 1392851 VGJQBULWAVUUNC-UHFFFAOYSA-N 298.323 4.062 5 50 CIBA CC(=O)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 8080260 QKGLXLOHDUVMNX-UHFFFAOYSA-N 291.690 4.243 5 50 CIBA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1[N+](=O)[O-] 312859 RHNFBELKXZVLER-UHFFFAOYSA-N 288.690 4.365 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CCC1CCCCC1 312335 ATTRSPLGYANCKY-UHFFFAOYSA-N 290.363 4.202 5 50 CIBA COc1ccc2c(c1)c(=O)oc1c(C)c3occ(C)c3cc12 95402 AHHBTCGFZHQXNN-UHFFFAOYSA-N 294.306 4.318 5 50 CIBA biogenic O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1 101942 WADWBDZCGDVJAS-UHFFFAOYSA-N 292.294 4.000 5 50 CIBA C[N+](C)(C)Cc1c2ccccc2cc2ccccc12 3202773 KUTAKSMRMVXKGO-UHFFFAOYSA-N 250.365 4.199 5 50 CIBA O=c1cc(-c2ccccc2)c2ccc3c(O)cccc3c2o1 95648 GCLKINTZGHUHSF-UHFFFAOYSA-N 288.302 4.319 5 50 CIBA biogenic CC(C)(C)c1ccccc1OC(=O)c1ccccc1[N+](=O)[O-] 131308 HBLGQJWVQGGQBP-UHFFFAOYSA-N 299.326 4.112 5 50 CIBA Cc1cc(-c2nc3cc(Cl)ccc3o2)ccc1[N+](=O)[O-] 616042 SACDGYXQWJTUQK-UHFFFAOYSA-N 288.690 4.365 5 50 CIBA CC1(C)Cc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2O1 2549995 IZKKSDBAJLZDOU-UHFFFAOYSA-N 285.299 4.101 5 50 CIBA CC(C)(C)c1ccccc1Oc1ccc([N+](=O)[O-])cn1 71766358 PGDFJZYOMYRGID-UHFFFAOYSA-N 272.304 4.080 5 50 CIBA O=[N+]([O-])c1cccc(-c2nc3cccc4cccc([nH]2)c43)c1 5041158 ZWPTWVPEFRTZEP-UHFFFAOYSA-N 289.294 4.291 5 50 CIBA CCCCN(C)Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 23280566 DAHDLUUMQWRSON-UHFFFAOYSA-N 288.347 4.087 5 50 CIBA Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1C 4809047 WTKQWGYHQBFQEU-UHFFFAOYSA-N 268.272 4.020 5 50 CIBA C[C@@H]1Oc2cc([N+](=O)[O-])cc3c2C1=Cc1ccccc1O3 4770034 SUTVTTIJQIIGKB-VIFPVBQESA-N 281.267 4.022 5 50 CIBA O=[N+]([O-])c1cc(-c2ccccc2)ccc1Br 2567939 NVBGNJFLYDTGTN-UHFFFAOYSA-N 278.105 4.024 5 50 CIBA CC(C)(C)c1ccc(C(=O)Oc2ccccc2[N+](=O)[O-])cc1 358736 DMDLGFIMONYWLV-UHFFFAOYSA-N 299.326 4.112 5 50 CIBA CC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccccc1 457020 VNRGPIULOCFUQM-CQSZACIVSA-N 298.342 4.036 5 50 CIBA c1ccc2c(C3OCCO3)c3ccccc3cc2c1 391325 RDPZFVZDKKOOAA-UHFFFAOYSA-N 250.297 4.038 5 50 CIBA CCCCN(C)Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 4986768 LJBNVNDZSDKPFT-UHFFFAOYSA-N 288.347 4.087 5 50 CIBA Nc1ccc2c(c1)c(Br)cc1ccccc12 396588 MDDLIFAHAIJSLV-UHFFFAOYSA-N 272.145 4.338 5 50 CIBA O=[N+]([O-])c1cccc(-c2nc(-c3ccc(O)cc3)cs2)c1 219039860 STIIQKFTRPHJHI-UHFFFAOYSA-N 298.323 4.091 5 50 CIBA COc1ccc2c(c1)c(=O)oc1cc3oc(C)c(C)c3cc12 95383 TWBJABNYMVLCFN-UHFFFAOYSA-N 294.306 4.318 5 50 CIBA biogenic Cc1cc(C)c(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)c1 123655 CZUSKBBTXGEHMF-UHFFFAOYSA-N 298.342 4.081 5 50 CIBA O=[N+]([O-])c1ccc(-c2cn3ccc4ccccc4c3n2)cc1 2475999 GJSSHAICDVKMOW-UHFFFAOYSA-N 289.294 4.063 5 50 CIBA O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(F)cc1 465348 APEXFMDXJKYGIB-UHFFFAOYSA-N 267.643 4.180 5 50 CIBA O=[N+]([O-])c1ccc(-c2ccc(F)c(Cl)c2)cc1 74937840 WWKOZBKPAFNDSX-UHFFFAOYSA-N 251.644 4.054 5 50 CIBA in-vitro Cc1ccc(C(C)C)cc1NC(=O)c1ccc([N+](=O)[O-])cc1 1738789 YJPXBUDYSFHMDI-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA O=[N+]([O-])c1ccccc1Nc1cccc(Br)c1 143749002 MZKMLILHEXPYAS-UHFFFAOYSA-N 293.120 4.101 5 50 CIBA C[C@H](c1ccccc1)[C@H](c1ccccc1)[N+](C)(C)C 3132899 UAMJPHUIMPFLOK-CRAIPNDOSA-N 254.397 4.238 5 50 CIBA CCCc1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 149017 YPPLKZXQEFSETD-UHFFFAOYSA-N 299.326 4.075 5 50 CIBA Cc1ccc(CNc2ccc3cnccc3c2)cc1[N+](=O)[O-] 864038467 QLOXWASCDJXKMF-UHFFFAOYSA-N 293.326 4.064 5 50 CIBA O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl 1687021 MTBYTWZDRVOMBR-UHFFFAOYSA-N 260.891 4.208 5 50 CIBA O=[N+]([O-])c1cc(CNc2ccc(F)cc2F)ccc1Cl 40861 MVPCNFIAXKVYBR-UHFFFAOYSA-N 298.676 4.139 5 50 CIBA O=[N+]([O-])c1ccc(SCc2ccc(F)cc2Cl)nc1 2862145 PZBWUHVDPDDYDF-UHFFFAOYSA-N 298.726 4.075 5 50 CIBA Cc1c(N)c(C(C)(C)C)cc(C(C)(C)C)c1[N+](=O)[O-] 345638 AMLKJAAAGCIJAW-UHFFFAOYSA-N 264.369 4.080 5 50 CIBA O=[N+]([O-])c1ccccc1/C=C\C=C\c1ccccc1[N+](=O)[O-] 34869768 NOBVYURTQVHAAH-JOTJMYPPSA-N 296.282 4.230 5 50 CIBA O=[N+]([O-])c1cccc(-c2cccc(C(F)(F)F)c2)c1 85479074 MNRHYFIIKHIWET-UHFFFAOYSA-N 267.206 4.281 5 50 CIBA CC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 38461 TUGFWDWVBRVGMG-UHFFFAOYSA-N 299.326 4.112 5 50 CIBA O=[N+]([O-])c1cccc(COc2ccc3ccccc3c2)c1 471388 RLFKWDGLPSDFBQ-UHFFFAOYSA-N 279.295 4.327 5 50 CIBA O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccccc32)nc1 5332245 FUFPXFDEBOWAFY-UHFFFAOYSA-N 289.294 4.087 5 50 CIBA O=[N+]([O-])c1ccc2nc3c([nH]c4ccccc43)c(Cl)c2c1 22147120 OJAZKPQUBMGOGA-UHFFFAOYSA-N 297.701 4.431 5 50 CIBA CCCC(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 471682 BGJSKLGFGMBMKF-UHFFFAOYSA-N 299.326 4.157 5 50 CIBA Cc1ccc(C(C)C)cc1NC(=O)c1cccc([N+](=O)[O-])c1 1738737 RRIQSNGCYPCNLF-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA O=[N+]([O-])c1cccc(/C=C/c2ccc3ccccc3n2)c1 4008064 URIXDBULDXTIHZ-CSKARUKUSA-N 276.295 4.313 5 50 CIBA O=[N+]([O-])c1cccc(-c2ccc(F)c(Cl)c2)c1 85476892 YRLWLQFWSYVFHE-UHFFFAOYSA-N 251.644 4.054 5 50 CIBA in-vitro Nc1c(Br)c2ccccc2c2ccccc12 400157 YPGMYQWDJNTPSA-UHFFFAOYSA-N 272.145 4.338 5 50 CIBA O=[N+]([O-])c1ccccc1/C=C\c1ccc2ccccc2n1 4701208 YHBUYTZJYLCAFX-BENRWUELSA-N 276.295 4.313 5 50 CIBA CC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 256797 PWGMEYDBPPCPMQ-UHFFFAOYSA-N 298.342 4.145 5 50 CIBA CC(C)n1c2ccccc2c2nc3ccccc3nc21 2674130 CBIAKZQTGJFAAQ-UHFFFAOYSA-N 261.328 4.319 5 50 CIBA Cc1c(C(=O)Nc2ccc(C(C)C)cc2)cccc1[N+](=O)[O-] 436988 VKEOFYCOHRCOKI-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA FC(F)(F)c1nc2ccccc2c2nc3ccccc3n12 535603 LTFQPQOHQSKMQL-UHFFFAOYSA-N 287.244 4.055 5 50 CIBA Cc1ccc2sc(-c3ccc([N+](=O)[O-])cc3F)nc2c1 1875365460 AAZCKXFPEGPKJN-UHFFFAOYSA-N 288.303 4.319 5 50 CIBA CC(C)[C@@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 3132290 NFPGPULJXGEQHD-MRXNPFEDSA-N 253.301 4.363 5 50 CIBA O=[N+]([O-])c1ccc(Nc2ccc(Cl)c(Cl)c2)nc1 4738855 CFGWKIBAWGZKAE-UHFFFAOYSA-N 284.102 4.040 5 50 CIBA Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H](C)c1ccccc1 4819655 OCPONXPHHCUZPU-GFCCVEGCSA-N 298.342 4.036 5 50 CIBA O=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 153669 TVVNZBSLUREFJN-UHFFFAOYSA-N 293.731 4.212 5 50 CIBA Cc1cc(OCc2cccc([N+](=O)[O-])c2)cc(C)c1Cl 471562 BVLOHXGATPNZHG-UHFFFAOYSA-N 291.734 4.444 5 50 CIBA Cc1c(O)ccc2c1oc1c(CC(C)C)c3cn[nH]c3nc12 218417634 OPTIXCTWXBGFLK-UHFFFAOYSA-N 295.342 4.070 5 50 CIBA CCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 3152573 DFWNAHRULXNLSE-UHFFFAOYSA-N 298.342 4.042 5 50 CIBA C/C(=C\c1ccc2oc3ccccc3c2c1)[N+](=O)[O-] 4783910 HJZAYNORFNQLDP-CSKARUKUSA-N 253.257 4.224 5 50 CIBA Cc1ccc(Sc2ccccc2[N+](=O)[O-])c(C)c1 218931712 SHBWPKLGXVSPIP-UHFFFAOYSA-N 259.330 4.363 5 50 CIBA in-vitro O=[N+]([O-])c1ccc(Oc2ccccc2Br)cc1 437590 CPZPDDSHJZQKSD-UHFFFAOYSA-N 294.104 4.150 5 50 CIBA in-vitro CCCCOc1ccc([N+](=O)[O-])c(Cl)c1Cl 261494055 OSDRXCPXVVNTGC-UHFFFAOYSA-N 264.108 4.081 5 50 CIBA O=[N+]([O-])c1cccc(C2(N3CCCCC3)CCCCC2)c1 4789078 FNBJJYLGOXMMHZ-UHFFFAOYSA-N 288.391 4.240 5 50 CIBA in-vitro O=c1cc(-c2cccc(O)c2)oc2c1ccc1ccccc12 57885 APKLAFRPXRPNNM-UHFFFAOYSA-N 288.302 4.319 5 50 CIBA biogenic CCCCC[N+]1(CCCCCC[N+](C)(C)C)CCCC1 606422212 ARDXLWSJYVUKLQ-UHFFFAOYSA-N 284.532 4.054 5 50 CIBA CCn1c2nc3ccccc3nc2c2cccc(C)c21 530519 AORNPBIXKYQYRF-UHFFFAOYSA-N 261.328 4.066 5 50 CIBA C/C=C/[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 3080874 FIBAROOELYDYBX-BAXHPOPBSA-N 297.310 4.069 5 50 CIBA Cc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12 4004390 BVZBJFDAPGURKD-UHFFFAOYSA-N 265.209 4.253 5 50 CIBA O=[N+]([O-])c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1 85483013 BXRVWNWNFBLHPD-UHFFFAOYSA-N 285.196 4.420 5 50 CIBA in-vitro O=[N+]([O-])c1ccc(/C=C/C=C/c2ccccc2)cc1 1727794 WDTUTMRHOVLEAN-KBXRYBNXSA-N 251.285 4.321 5 50 CIBA CCc1cccc(C)c1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 300674 QFCYPJMNHDHYEJ-UHFFFAOYSA-N 298.342 4.026 5 50 CIBA O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cn1 550709613 JTLPOHHLIOIAML-UHFFFAOYSA-N 285.086 4.089 5 50 CIBA O=[N+]([O-])c1cc(OCc2ccc(F)cc2)c(Cl)cc1F 170099 SFPVMXVZFBGMGH-UHFFFAOYSA-N 299.660 4.105 5 50 CIBA C[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 5920644 FRDYKCBJBLZPEL-SNVBAGLBSA-N 276.723 4.421 5 50 CIBA c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 6045684 YYFQWQYYNSTAOU-UHFFFAOYSA-N 296.333 4.326 5 50 CIBA Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1Cl 471610 BJFYZSJHXHFKTH-UHFFFAOYSA-N 277.707 4.136 5 50 CIBA CCOc1cccc2c1ccc1c3c(c(=O)oc12)CCCC3 4387719 QGIFYCPLQRQMOM-UHFFFAOYSA-N 294.350 4.224 5 50 CIBA C[Si](C)(C)CCSCc1cccc([N+](=O)[O-])c1 725245443 IPSXJKZPSFFRLV-UHFFFAOYSA-N 269.442 4.166 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)O[C@@H]1CCC[C@H](C)C1 2173685 NGLISZQBNDOIMU-GXFFZTMASA-N 292.335 4.030 5 50 CIBA O=[N+]([O-])c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 3995894 KGJYJYQWAMPKER-UHFFFAOYSA-N 257.333 4.063 5 50 CIBA in-vitro CC[C@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 272211 HPZSMJWZKJBVGV-LBPRGKRZSA-N 298.342 4.361 5 50 CIBA Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)c1 301649 MHTDRXOUDRLZFV-UHFFFAOYSA-N 289.718 4.096 5 50 CIBA Cc1cc(-c2nc3ccccc3s2)ccc1[N+](=O)[O-] 616050 GFGIWCWWBFPAFR-UHFFFAOYSA-N 270.313 4.180 5 50 CIBA CC1(C)CC(=O)c2c(-c3ccc([N+](=O)[O-])cc3)coc2C1 297382 AHZMEEYHANHRGP-UHFFFAOYSA-N 285.299 4.010 5 50 CIBA Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 3895584 BFMKTCAZALKRLI-UHFFFAOYSA-N 271.360 4.371 5 50 CIBA O=[N+]([O-])c1ccccc1/C=C/c1ccc2cccc(O)c2n1 4754638 WNBSMQUQEBQBSR-CSKARUKUSA-N 292.294 4.019 5 50 CIBA C[C@H]1Oc2cc([N+](=O)[O-])cc3c2C1=Cc1ccccc1O3 4770033 SUTVTTIJQIIGKB-SECBINFHSA-N 281.267 4.022 5 50 CIBA O=C(O)CCC(=O)c1ccc2cc3ccccc3cc2c1 392976 LZMNAKMECLHEQH-UHFFFAOYSA-N 278.307 4.041 5 50 CIBA O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)cc1 175137 CFKYGISPRYOSCQ-UHFFFAOYSA-N 288.353 4.356 5 50 CIBA Cc1ccc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2n1 2543670 BZOKOCPOGVJHAB-UHFFFAOYSA-N 280.283 4.244 5 50 CIBA Cc1[nH]c2ccc3ccccc3c2c(=O)c1C/C=C/Cl 8733423 QLQATCZVKBMHDG-ONNFQVAWSA-N 283.758 4.285 5 50 CIBA CCCCOc1cc([N+](=O)[O-])cc(Cl)c1OC(C)C 261493866 LANJVOJCUSJSSQ-UHFFFAOYSA-N 287.743 4.214 5 50 CIBA CCN(CC)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 4015995 NWHFFAPECXHDCK-UHFFFAOYSA-N 282.343 4.012 5 50 CIBA CCN(CC)CCNc1ccnc2cc3ccccc3cc12 19117447 UWOLEGVHCLTYCB-UHFFFAOYSA-N 293.414 4.142 5 50 CIBA biogenic Cc1c(OC(C)C)ccc2c1oc(=O)c1ccccc12 374021 AGQYICQAZWPZKH-UHFFFAOYSA-N 268.312 4.042 5 50 CIBA COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2 338143 JBGSWIBJAGBGOP-UHFFFAOYSA-N 293.366 4.003 5 50 CIBA endogenous,in-man O=[N+]([O-])c1c(Nc2ccc(F)cc2)[nH]c2ccc(F)cc12 4352522 MCRDLOTYNYWUBN-UHFFFAOYSA-N 289.241 4.098 5 50 CIBA CC[C@H](C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 302692 PHFODEWVQNOQTN-LBPRGKRZSA-N 298.342 4.361 5 50 CIBA Cc1c(NC(=O)CCC2CCCCC2)cccc1[N+](=O)[O-] 465229 ICZHOXPKWDXHIY-UHFFFAOYSA-N 290.363 4.202 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)O[C@H]1CCC[C@@H](C)C1 2173682 NGLISZQBNDOIMU-MFKMUULPSA-N 292.335 4.030 5 50 CIBA O=[N+]([O-])c1cccc(-c2csc(-c3ccccc3)n2)c1 380879 MBWKNRYCOTYFMM-UHFFFAOYSA-N 282.324 4.385 5 50 CIBA CC[C@@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 101774 QFYDGFGBPLOSDT-GFCCVEGCSA-N 298.342 4.361 5 50 CIBA O=[N+]([O-])c1ccccc1SNc1cccc(Cl)c1 337291 NIHSNIMSTAEORV-UHFFFAOYSA-N 280.736 4.367 5 50 CIBA CC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1 4576136 IYGNCDYRSWRRRQ-OAHLLOKOSA-N 298.342 4.036 5 50 CIBA O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43 2006399 GUXACCKTQWVTLG-UHFFFAOYSA-N 292.250 4.400 5 50 CIBA in-vitro O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl 1706140 XQTLDIFVVHJORV-UHFFFAOYSA-N 260.891 4.208 5 50 CIBA endogenous,in-man O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1 41162 OWRFFBWURVTRDI-UHFFFAOYSA-N 286.312 4.028 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1Cc1ccc(Cl)cc1 315101 RVIQMNFOLXIKJM-UHFFFAOYSA-N 261.708 4.147 5 50 CIBA O=c1cc(-c2ccccc2)c2c(ccc3ccccc32)[nH]1 392309 NOEWJUYZGGDQCN-UHFFFAOYSA-N 271.319 4.348 5 50 CIBA C[C@H](c1ccccc1)[C@@H](c1ccccc1)[N+](C)(C)C 3132897 UAMJPHUIMPFLOK-QAPCUYQASA-N 254.397 4.238 5 50 CIBA Cc1cc(Oc2ccc(F)c(F)c2)c(F)cc1[N+](=O)[O-] 66461 SPWOQBVSJQRVDR-UHFFFAOYSA-N 283.205 4.113 5 50 CIBA CC[C@@H](C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] 5316952 SPNQRCTZKIBOAX-SECBINFHSA-N 295.339 4.011 5 50 CIBA biogenic,in-vitro O=C(c1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 91500 STXDCKOYMZMNGQ-UHFFFAOYSA-N 296.109 4.133 5 50 CIBA Cc1ccc(CNc2ccc([N+](=O)[O-])cc2C)c(C)c1 4891849 BDYAYHAKKOBUQU-UHFFFAOYSA-N 270.332 4.132 5 50 CIBA O=C(CC1CCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl 858716 GPTUNVUAPXDYSP-UHFFFAOYSA-N 296.754 4.157 5 50 CIBA Cc1ccc(Cl)c2c(=O)c3ccccc3sc12 6070770 CEZJUBYDGRMXGE-UHFFFAOYSA-N 260.745 4.377 5 50 CIBA C=CSc1sc(Cl)c(N2CCCC2)c1[N+](=O)[O-] 4110679 NFYVZOMEGZDYGG-UHFFFAOYSA-N 290.797 4.146 5 50 CIBA O=[N+]([O-])c1ccc(F)c(-c2c(F)cccc2Cl)c1 725271018 YBVJILGQZJJBNZ-UHFFFAOYSA-N 269.634 4.193 5 50 CIBA O=[N+]([O-])c1ccccc1-c1ccc(Br)cc1 26522631 SVAHHCNTAZYUAT-UHFFFAOYSA-N 278.105 4.024 5 50 CIBA CC[C@H](C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] 5317045 SPNQRCTZKIBOAX-VIFPVBQESA-N 295.339 4.011 5 50 CIBA biogenic,in-vitro CC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2F)s1 161293802 ATSJDKVVKGLZBT-UHFFFAOYSA-N 297.332 4.149 5 50 CIBA O=[N+]([O-])c1ccc(-c2cn3c(n2)sc2ccccc23)cc1 179045 IHZHTMDQLGOMKV-UHFFFAOYSA-N 295.323 4.124 5 50 CIBA biogenic Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(C(C)C)cc1 4689091 RLYVZXDUWJORPA-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA CC(C)SCCCCCOc1ccccc1[N+](=O)[O-] 2880418 OQODHOCLJNKGEU-UHFFFAOYSA-N 283.393 4.286 5 50 CIBA CC[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 4694406 BHMGFHNBUBTKBN-CQSZACIVSA-N 298.342 4.036 5 50 CIBA O=[N+]([O-])c1ccccc1Oc1cccc(Br)c1 5702609 UTXUGZBQORRGHB-UHFFFAOYSA-N 294.104 4.150 5 50 CIBA O=[N+]([O-])c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 85471730 ANTKACMMIPBFAY-UHFFFAOYSA-N 283.205 4.160 5 50 CIBA in-vitro FC(F)(F)c1cccc2c1[nH]c1nc3ccccc3nc12 5927596 ZPRSEYQPPMXODM-UHFFFAOYSA-N 287.244 4.283 5 50 CIBA CCCn1c2ccc(OC)cc2c2nc3ccccc3nc21 531986 CFOYIFFQKHCFER-UHFFFAOYSA-N 291.354 4.156 5 50 CIBA CCOC(=O)c1cnc2c(ccc3ccccc32)c1Cl 140162 OUVDIUPLVZVEEN-UHFFFAOYSA-N 285.730 4.218 5 50 CIBA CC(C)(C)c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1 38482 QTZSZXJTBFBULM-UHFFFAOYSA-N 299.326 4.112 5 50 CIBA O=C(O)CCC(=O)c1c2ccccc2cc2ccccc12 392937 MMYCAOLDTXBHEF-UHFFFAOYSA-N 278.307 4.041 5 50 CIBA CC[N+](CC)(CC)CCCCCCC[N+]1(CC)CCCC1 1775970643 IRBUULRZPRCWCY-UHFFFAOYSA-N 298.559 4.444 5 50 CIBA c1ccc2cc3nc4c(nc3cc2c1)[nH]c1ccccc14 1243721 QJTQJHWPLZIMPE-UHFFFAOYSA-N 269.307 4.418 5 50 CIBA c1ccc2c(Cc3ccncc3)c3ccccc3nc2c1 5422181 UEEVOHOQPJRVIB-UHFFFAOYSA-N 270.335 4.374 5 50 CIBA CC(C)(C)[Si](C)(C)n1ccc2cc([N+](=O)[O-])ccc21 261493761 ITJPTIAVXQJGAW-UHFFFAOYSA-N 276.412 4.403 5 50 CIBA CC[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 4694405 BHMGFHNBUBTKBN-AWEZNQCLSA-N 298.342 4.036 5 50 CIBA O=[N+]([O-])/C=C/c1ccc(OCc2ccccc2Cl)cc1 473861 LFRZZDXUVLNQQO-MDZDMXLPSA-N 289.718 4.166 5 50 CIBA Cc1ccc(NC(=O)CCC2CCCCC2)c([N+](=O)[O-])c1 4834000 VXCLMSHAQJYAPK-UHFFFAOYSA-N 290.363 4.202 5 50 CIBA c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5 1583788 UQVUEULZDJRMJR-UHFFFAOYSA-N 272.351 4.471 5 50 CIBA biogenic,in-vitro O=[N+]([O-])c1ccc(-c2cccc(C(F)(F)F)c2)cc1 74937835 GZNKLBNXFDXRRQ-UHFFFAOYSA-N 267.206 4.281 5 50 CIBA Cc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 227019 HMNKMHCGSIZJDP-UHFFFAOYSA-N 252.273 4.052 5 50 CIBA CC(=O)Oc1ccc2ccc3ccc(C(C)=O)cc3c2c1 1577027 XKSUOAMGEJABCF-UHFFFAOYSA-N 278.307 4.121 5 50 CIBA CC(C)[C@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 3132289 NFPGPULJXGEQHD-INIZCTEOSA-N 253.301 4.363 5 50 CIBA O=[N+]([O-])c1ccccc1/C=C/c1ccc2ccccc2n1 3845014 YHBUYTZJYLCAFX-ZRDIBKRKSA-N 276.295 4.313 5 50 CIBA O=[N+]([O-])/C=C/c1cccc(OCc2ccccc2Cl)c1 461733 BNEPJXSEWPHLRA-CMDGGOBGSA-N 289.718 4.166 5 50 CIBA Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N)ccc12 130027 CPNAVTYCORRLMH-UHFFFAOYSA-N 285.350 4.219 5 50 CIBA in-vitro O=[N+]([O-])c1ccc(CNc2ccc(F)c(Cl)c2)s1 220632 LADPAIGUZUDUJI-UHFFFAOYSA-N 286.715 4.061 5 50 CIBA O=[N+]([O-])c1cc(Cl)c(-c2ccco2)c(Cl)c1 478403 NXLWUFKAAUAULI-UHFFFAOYSA-N 258.060 4.162 5 50 CIBA C[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 5919671 FRDYKCBJBLZPEL-JTQLQIEISA-N 276.723 4.421 5 50 CIBA O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 4706923 BCPKCXZJGHINAN-UHFFFAOYSA-N 297.339 4.462 5 50 CIBA O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2Cl)cc1 675031112 KUJJOGFQKUHYBW-UHFFFAOYSA-N 298.125 4.481 5 50 CIBA CC1(C)[C@H]2C(Cl)(Cl)[C@]2(C)c2ccccc2[N+]1(C)C 100708332 FTWCAOXRXJZJQK-TZMCWYRMSA-N 285.238 4.107 5 50 CIBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1 4689080 QWRKDFCYDCBANC-UHFFFAOYSA-N 292.294 4.000 5 50 CIBA O=C(Nc1cccc2ccccc12)c1ccccc1[N+](=O)[O-] 290738 LHXFRVPHHSNAPR-UHFFFAOYSA-N 292.294 4.000 5 50 CIBA CCc1cccc(C)c1NC(=O)c1cccc([N+](=O)[O-])c1C 272680 FICCPTRUZSVFDL-UHFFFAOYSA-N 298.342 4.026 5 50 CIBA Cc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1 313674 PBBLFOKPRRGAMS-MDZDMXLPSA-N 292.338 4.245 5 50 CIBA Cc1ccccc1Nc1[nH]c2c(C)cccc2c1[N+](=O)[O-] 4998300 GJQCXBBNFDRAJS-UHFFFAOYSA-N 281.315 4.437 5 50 CIBA Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1C 315160 HLJXEMOQJQKXRT-UHFFFAOYSA-N 289.718 4.096 5 50 CIBA O=[N+]([O-])c1ccccc1Oc1ccc(Br)cc1 1718791 SGZGUOHTKZAAQX-UHFFFAOYSA-N 294.104 4.150 5 50 CIBA O=[N+]([O-])c1cccc(-c2cc(F)cc(Cl)c2)c1 85476922 YJFZOQWCPOYMGL-UHFFFAOYSA-N 251.644 4.054 5 50 CIBA in-vitro Cc1cc(C)c(Cc2cc([N+](=O)[O-])ccc2C)c(C)c1 315103 DKOSBPIJEDIHIK-UHFFFAOYSA-N 269.344 4.419 5 50 CIBA O=[N+]([O-])c1ccc(/C=C/C=C/c2ccccc2)c([N+](=O)[O-])c1 3199851 ZSGAOXNLIZLYFG-KBXRYBNXSA-N 296.282 4.230 5 50 CIBA CCCCN(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 4986125 RWSTVYYIDFGAQC-UHFFFAOYSA-N 288.347 4.087 5 50 CIBA O=[N+]([O-])c1ccc(-c2csc3nc4ccccc4n23)cc1 5298052 HSMIPTHLDNYFKU-UHFFFAOYSA-N 295.323 4.124 5 50 CIBA biogenic O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3cccnc3)o2)cc1 6756615 DATWKERKBGUBAK-FPYGCLRLSA-N 292.294 4.420 5 50 CIBA Cc1cc([N+](=O)[O-])ccc1NCc1ccc(Cl)cc1 4747552 XEYVAIPWTYICCI-UHFFFAOYSA-N 276.723 4.169 5 50 CIBA O=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1 95495640 BQRBJVAJHYNPHN-UHFFFAOYSA-N 267.206 4.281 5 50 CIBA in-vitro CCCCN(CCCC)C(=O)Nc1cccc([N+](=O)[O-])c1 2164778 FRWOWBHGXRVFNA-UHFFFAOYSA-N 293.367 4.029 5 50 CIBA Cc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1 73639257 JGAVZDUXNZLBDX-UHFFFAOYSA-N 268.272 4.020 5 50 CIBA O=[N+]([O-])c1ccc(-c2c(F)cccc2Cl)cc1 221313095 MDRIUHGUQGRDEX-UHFFFAOYSA-N 251.644 4.054 5 50 CIBA C[C@H]1C2C[C@@H]3C[C@H](C2)C[N+]1([B-]12CC4CC(CC(C4)C1)C2)C3 169793950 IXEKVQPKFZIJSX-BUXFQKHCSA-N 285.284 4.257 5 50 CIBA c1ccc(-c2cnc3cc4ccccc4cc3n2)cc1 7037 NZFXNLXEQRQPJT-UHFFFAOYSA-N 256.308 4.450 5 50 CIBA O=C(O)CSc1c2ccccc2cc2ccccc12 276117 HJDCPALGGGFNOO-UHFFFAOYSA-N 268.337 4.170 5 50 CIBA O=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1Cl 39400292 DWAPEQQGSYXCJT-UHFFFAOYSA-N 296.109 4.133 5 50 CIBA O=c1cc(-c2ccco2)oc2c1ccc1ccccc12 209266 SRVDFXLDXBTOCR-UHFFFAOYSA-N 262.264 4.206 5 50 CIBA O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)cs2)cc1 48640635 HKDYAFOUJMMNGN-UHFFFAOYSA-N 282.324 4.385 5 50 CIBA C/C=C/[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 3080872 FIBAROOELYDYBX-MRKPZDFFSA-N 297.310 4.069 5 50 CIBA Cc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c2c1 13132750 RUAWVULWPTYWLK-UHFFFAOYSA-N 299.355 4.072 5 50 CIBA O=[N+]([O-])c1ccccc1Sc1cccc2cccnc12 328368 XPVQGPSCMSYAPM-UHFFFAOYSA-N 282.324 4.294 5 50 CIBA O=C(Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 132964 USJXGYFYCHTTNC-UHFFFAOYSA-N 293.731 4.181 5 50 CIBA O=[N+]([O-])c1cc(NCC2CCCCC2)ccc1Cl 757714 KPUWXVFHHGEHAV-UHFFFAOYSA-N 268.744 4.240 5 50 CIBA O=[N+]([O-])c1ccc(Cl)c(CN2CCCCCCC2)c1 201080 AUTLQHRLOLBNAY-UHFFFAOYSA-N 282.771 4.014 5 50 CIBA CCc1ccc(NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1 3086091 LCKZZGARHIULQN-UHFFFAOYSA-N 299.330 4.110 5 50 CIBA C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21 4538808 OPOTWUHKVSPPBY-UHFFFAOYSA-N 270.355 4.485 5 50 CIBA in-vitro C[C@H]1C2C[C@@H]3C[C@H](C2)C[B-]1([N+]12CC4CC(CC(C4)C1)C2)C3 169793946 WIMXRVNOXBVMOS-MGFGYVECSA-N 285.284 4.258 5 50 CIBA O=[N+]([O-])c1ccc2nc(/C=C/c3ccccc3)ccc2c1 141099434 OMMUBFAYUSMXPE-SOFGYWHQSA-N 276.295 4.313 5 50 CIBA O=[N+]([O-])c1ccc(Oc2cccc(Br)c2)cc1 611675 BUPYXTMYYSIBKM-UHFFFAOYSA-N 294.104 4.150 5 50 CIBA Nc1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 3098865 WGVCNGPAJHVJKK-UHFFFAOYSA-N 262.268 4.074 5 50 CIBA c1ccc2c(c1)c1ccccc1n1c(-c3ccoc3)nnc21 32500680 UYUZSAPEKQSZEU-UHFFFAOYSA-N 285.306 4.296 5 50 CIBA Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1 314796 AJTGFTJTVMXHRD-UHFFFAOYSA-N 289.718 4.096 5 50 CIBA in-vitro Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H](C)c1ccccc1 319153 QIEXWRLYIAFSRT-CYBMUJFWSA-N 298.342 4.036 5 50 CIBA CCCC[C@@H](CC)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2746724 FCZQLDMHWUZVFC-GFCCVEGCSA-N 278.352 4.058 5 50 CIBA O=c1c2ccccc2c2c(c3ccccc13)[C@H]1CC[C@H]2O1 101043084 HAGGLUUJLKXOCR-HZPDHXFCSA-N 274.319 4.259 5 50 CIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(O)c1 1695345 GRQREMUJQBFPQY-UHFFFAOYSA-N 299.204 4.112 5 50 CIBA O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)cs2)c1 48640646 MGZHPLBTZVVENQ-UHFFFAOYSA-N 282.324 4.385 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](C)c1ccccc1 319155 QIEXWRLYIAFSRT-ZDUSSCGKSA-N 298.342 4.036 5 50 CIBA O=[N+]([O-])c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 55199 VYNABXPWCQGLHT-UHFFFAOYSA-N 299.289 4.339 5 50 CIBA in-vitro CC[C@H](C)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 103163 RKLSSLRXMNGDNJ-LBPRGKRZSA-N 298.342 4.361 5 50 CIBA O=C(CC1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 317286 DNOKALDPZLMVOC-UHFFFAOYSA-N 296.754 4.157 5 50 CIBA Cc1ccc(C(C)C)c(OC(=O)c2ccccc2[N+](=O)[O-])c1 285364 SQKSEYIBVLDCAV-UHFFFAOYSA-N 299.326 4.246 5 50 CIBA Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 2857406 MRIFHWHFLSCPAT-UHFFFAOYSA-N 263.680 4.349 5 50 CIBA ON=c1c2ccccc2c2ccccc2c2ccccc12 1711540 LKPMWJNBOOMEDZ-UHFFFAOYSA-N 271.319 4.436 5 50 CIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccccc1 4054097 KQPJPVPYSJSUNI-UHFFFAOYSA-N 296.248 4.226 5 50 CIBA O=C(Nc1cccc2c([N+](=O)[O-])cccc12)C1CCCCC1 4577830 PFQBWMASZPZIRL-UHFFFAOYSA-N 298.342 4.267 5 50 CIBA CC1(C)[C@@H]2C(Cl)(Cl)[C@]2(C)c2ccccc2[N+]1(C)C 1277972 FTWCAOXRXJZJQK-GXTWGEPZSA-N 285.238 4.107 5 50 CIBA O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3ccncc3)o2)cc1 15723378 HVUPIHDPBOSAED-LZCJLJQNSA-N 292.294 4.420 5 50 CIBA C[C@@H](c1ccccc1)[C@H](c1ccccc1)[N+](C)(C)C 3132898 UAMJPHUIMPFLOK-MAUKXSAKSA-N 254.397 4.238 5 50 CIBA CCOC(=O)c1ccc2c(ccc3ccccc32)c1 45068491 SPDSVQDCEDNGGL-UHFFFAOYSA-N 250.297 4.170 5 50 CIBA O=[N+]([O-])c1ccc(C(F)(F)F)c(OCc2ccccc2)c1 114061226 AKBXOVLUNYGLCH-UHFFFAOYSA-N 297.232 4.193 5 50 CIBA CCc1ccc(NSc2ccccc2[N+](=O)[O-])cc1 4076218 RZIIORXFDXNEFW-UHFFFAOYSA-N 274.345 4.276 5 50 CIBA O=C(Nc1ccc([N+](=O)[O-])cc1Cl)OC1CCCCC1 4583068 CXEGUTWQNQZEQO-UHFFFAOYSA-N 298.726 4.129 5 50 CIBA Cc1cc2ccccn2c1Sc1ccc([N+](=O)[O-])cc1 1875390540 QQZJTHXKTWKSMV-UHFFFAOYSA-N 284.340 4.307 5 50 CIBA CC(C)[Si](C(C)C)(C(C)C)n1ccc([N+](=O)[O-])c1 196381470 BXNWETYTUVISTF-UHFFFAOYSA-N 268.433 4.420 5 50 CIBA O=C(O)Cc1ccc2ccc3cccc4ccc1c2c34 395527 SDJCLYBBPUHKCD-UHFFFAOYSA-N 260.292 4.211 5 50 CIBA COc1ccc2nc3cc(Cl)ccc3c(Cl)c2n1 394842 KHPZCNJKNIHKPI-UHFFFAOYSA-N 279.126 4.098 5 50 CIBA CC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCCC1 585152392 YLKGXODIJGJAGM-UHFFFAOYSA-N 298.559 4.444 5 50 CIBA O=[N+]([O-])c1ccccc1/C=C/CNc1ccccc1Cl 23282413 ZTKVZLZCBSMMSH-FNORWQNLSA-N 288.734 4.374 5 50 CIBA O=[N+]([O-])/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 473282 STRNVRUGFFAPAX-VOTSOKGWSA-N 283.205 4.213 5 50 CIBA Cc1c(C(=O)Nc2ccccc2C(C)C)cccc1[N+](=O)[O-] 311482 MMLQMIOROXRJSU-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA CC(C)(C)c1cc(Br)c(Cl)c([N+](=O)[O-])c1 36532886 QHRCWCUQNMOMRP-UHFFFAOYSA-N 292.560 4.308 5 50 CIBA CC(C)(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 3080642 OXCRQEMZBGYRHK-UHFFFAOYSA-N 285.343 4.471 5 50 CIBA O=[N+]([O-])c1ccccc1Sc1ccc(Cl)cc1 1622826 QDZAHNHWJFQWDL-UHFFFAOYSA-N 265.721 4.399 5 50 CIBA O=[N+]([O-])c1ccc(Nc2ccccc2)c(Br)c1 1458061247 GAGPDCMYVZJQMS-UHFFFAOYSA-N 293.120 4.101 5 50 CIBA C[C@@H](Nc1ccc([N+](=O)[O-])c2cccnc12)c1ccccc1 3880716 LEXODSIVFSHCKE-GFCCVEGCSA-N 293.326 4.316 5 50 CIBA O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2)cc1 471525 UPJRHCOEGARJTC-UHFFFAOYSA-N 279.295 4.327 5 50 CIBA Cc1c(C(=O)c2ccc(F)cc2)oc2ccc([N+](=O)[O-])cc12 1385021 KHCDUDSYZNSKJT-UHFFFAOYSA-N 299.257 4.020 5 50 CIBA CC[C@@H](C)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 103159 RKLSSLRXMNGDNJ-GFCCVEGCSA-N 298.342 4.361 5 50 CIBA Cc1ccc(Sc2ccc(/C=C\[N+](=O)[O-])cc2)cc1 5042011 PHDCEKHEFCWZCJ-KHPPLWFESA-N 271.341 4.394 5 50 CIBA Cc1ccc(Nc2ccc([N+](=O)[O-])cc2Cl)cc1 4949531 GAGTYZVERGAYGR-UHFFFAOYSA-N 262.696 4.300 5 50 CIBA Cc1cc(Nc2ccccc2[N+](=O)[O-])nc2ccccc12 4083156 LCNRBCIQBAFLBP-UHFFFAOYSA-N 279.299 4.195 5 50 CIBA aggregator O=[N+]([O-])c1cccc(-c2noc3ccc(Cl)cc23)c1 170626179 AAQDFFCTNICCSJ-UHFFFAOYSA-N 274.663 4.056 5 50 CIBA COc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1 611879 ZHLCRULMLJQLFT-UHFFFAOYSA-N 279.679 4.049 5 50 CIBA Cc1ccc(-c2[nH]c3ccccc3c2C)cc1[N+](=O)[O-] 63317 AYLULJAOPXCCEW-UHFFFAOYSA-N 266.300 4.360 5 50 CIBA C[C@@H](c1ccccc1)[C@@H](c1ccccc1)[N+](C)(C)C 3132896 UAMJPHUIMPFLOK-YJBOKZPZSA-N 254.397 4.238 5 50 CIBA O=c1c2ccccc2cc(N2CCCCC2)c2ccccc12 6942340 KIPXMFZJKGQNDR-UHFFFAOYSA-N 289.378 4.344 5 50 CIBA O=C1C=CC(=O)N1c1ccc2ccc3cccc4ccc1c2c34 120631 YXKWRQLPBHVBRP-UHFFFAOYSA-N 297.313 4.013 5 50 CIBA in-vitro Cc1nc2ccc(Cl)cc2c2c(N)c3ccccc3n12 235485 QKKJKLGKPSXKAB-UHFFFAOYSA-N 281.746 4.185 5 50 CIBA O=[N+]([O-])c1ccc(CSCc2ccccc2)cc1 611301 ZNXCGGYOTWSEAE-UHFFFAOYSA-N 259.330 4.028 5 50 CIBA CC[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccccc1 457019 VNRGPIULOCFUQM-AWEZNQCLSA-N 298.342 4.036 5 50 CIBA C[C@H](Nc1ccc([N+](=O)[O-])c2cccnc12)c1ccccc1 3880715 LEXODSIVFSHCKE-LBPRGKRZSA-N 293.326 4.316 5 50 CIBA Cc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1 4754956 IVMIYNYQYODZRV-UHFFFAOYSA-N 299.355 4.072 5 50 CIBA O=[N+]([O-])c1ccc(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1 3080656 GBCBWIWWOJUPBF-ZPUQHVIOSA-N 296.282 4.230 5 50 CIBA O=[N+]([O-])c1c(Cl)c(F)cc(C(F)(F)F)c1Cl 66323185 REKUKXLXYLUJGT-UHFFFAOYSA-N 277.988 4.060 5 50 CIBA O=[N+]([O-])c1ccc(-c2cc(F)cc(Cl)c2)cc1 74937836 LJCBAVSEPNSSFA-UHFFFAOYSA-N 251.644 4.054 5 50 CIBA in-vitro CCCCCOc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1 261493500 CHZBEQMUKUKRQX-UHFFFAOYSA-N 293.241 4.062 5 50 CIBA Cc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])cc1 136848 YVNJGACTZBFNNT-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA O=C(Nc1ccccc1)c1ccc2nc3ccccc3nc2c1 4007038 NDNAFJNTGSPXDK-UHFFFAOYSA-N 299.333 4.035 5 50 CIBA O=[N+]([O-])c1ccc(Br)cc1Nc1ccccc1 4523025 VXYRBUVRDFHDGD-UHFFFAOYSA-N 293.120 4.101 5 50 CIBA O=[N+]([O-])c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 59079955 HACLFAIEXLKPGS-UHFFFAOYSA-N 299.204 4.286 5 50 CIBA O=[N+]([O-])c1ccc(C=C2C=C3C(=C2)[C@H]2CC[C@H]3C2)cc1 101081100 SHYGNGRXMFMFML-KBPBESRZSA-N 265.312 4.275 5 50 CIBA O=C(O)c1cc(-c2cccc3ccccc23)cc([N+](=O)[O-])c1 77031947 FRPXBPYOTQZIDD-UHFFFAOYSA-N 293.278 4.113 5 50 CIBA in-vitro Cc1ccc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 301781 RMFACJFNJNTGMJ-UHFFFAOYSA-N 289.718 4.096 5 50 CIBA O=C1c2cc(Cl)ccc2-c2c1cc(Cl)cc2[N+](=O)[O-] 1698865 VLUDOGGJLGZHSC-UHFFFAOYSA-N 294.093 4.113 5 50 CIBA C[C@@H]1C2C[C@@H]3C[C@H](C2)C[B-]1([N+]12CC4CC(CC(C4)C1)C2)C3 169793945 WIMXRVNOXBVMOS-WQZAULAKSA-N 285.284 4.258 5 50 CIBA CCCC[N+](C)(C)CCCCCCCCCCC(=O)O 5310241 DDNIDZZSVNCSNP-UHFFFAOYSA-O 286.480 4.458 5 50 CIBA N#Cc1c(-c2ccccc2)c2ccc3ccccc3c2oc1=O 206989139 XVXXKPXPWFQHMP-UHFFFAOYSA-N 297.313 4.485 5 50 CIBA O=C(Sc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-] 458763 KBEKOPPJHODHMN-UHFFFAOYSA-N 293.731 4.181 5 50 CIBA CCCCOc1c(Cl)cc([N+](=O)[O-])cc1Cl 203719360 VDPCWGWHTIQGNL-UHFFFAOYSA-N 264.108 4.081 5 50 CIBA Cc1cc(SCc2ccccc2)c(F)cc1[N+](=O)[O-] 238855987 ULEFRBQGAPHKMZ-UHFFFAOYSA-N 277.320 4.335 5 50 CIBA Brc1cc2cccnc2c2ccccc12 1581063 OMHXBRAVEDGICZ-UHFFFAOYSA-N 258.118 4.151 5 50 CIBA Cc1coc2c(C)c3oc(=O)c4ccccc4c3cc12 95371 JEMXRPRUIFJJAC-UHFFFAOYSA-N 264.280 4.309 5 50 CIBA biogenic CCCCN(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 4815753 BFOIFHDZYMZOAU-UHFFFAOYSA-N 298.342 4.042 5 50 CIBA C=CC(=O)OCc1c2ccccc2cc2ccccc12 2526539 IPLSGZRALKDNRS-UHFFFAOYSA-N 262.308 4.222 5 50 CIBA Cc1cccc(C(C)C)c1NC(=O)c1ccccc1[N+](=O)[O-] 476754 QPYVWRUXSAXPPB-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1ccccc1 3921165 ZIVVNRWRRMVFLI-UHFFFAOYSA-N 282.221 4.357 5 50 CIBA CC[C@@H](C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 302691 PHFODEWVQNOQTN-GFCCVEGCSA-N 298.342 4.361 5 50 CIBA O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c(Cl)c1 611617 VXLRVUDSOREIFT-UHFFFAOYSA-N 267.643 4.180 5 50 CIBA O=[N+]([O-])/C=C/c1ccccc1OCc1cccc(Cl)c1 475261 SGDBJUSXIBVGPM-CMDGGOBGSA-N 289.718 4.166 5 50 CIBA O=C(c1ccccc1)c1cc([N+](=O)[O-])c(Cl)cc1Cl 455986 JVFBPYHGQLILRU-UHFFFAOYSA-N 296.109 4.133 5 50 CIBA O=c1c2ccccc2cc(Br)c2ccccc12 2163914 WYAFINWXANSYGR-UHFFFAOYSA-N 285.140 4.116 5 50 CIBA in-vitro c1cc[n+](Cc2c3ccccc3cc3ccccc23)cc1 4829179 CUVZLKMEDNAMAX-UHFFFAOYSA-N 270.355 4.329 5 50 CIBA CCCc1ccc(-c2ccc(C=O)cc2[N+](=O)[O-])cc1 725272095 MGNQJZBAHIQYPM-UHFFFAOYSA-N 269.300 4.027 5 50 CIBA Cn1c2ccccc2c2nc3cc4ccccc4cc3nc21 175732 NQAGNCCDELWOLQ-UHFFFAOYSA-N 283.334 4.428 5 50 CIBA CC(C)(C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 3779952 AQAXLQNHEBQOJW-UHFFFAOYSA-N 298.342 4.145 5 50 CIBA O=[N+]([O-])c1ccc(OCc2ccccc2)cc1C(F)(F)F 199789196 BUTRFGVPQBOTEN-UHFFFAOYSA-N 297.232 4.193 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)O[C@H]1CCC[C@H](C)C1 2173684 NGLISZQBNDOIMU-GWCFXTLKSA-N 292.335 4.030 5 50 CIBA O=c1cc(-c2cccc(O)c2)oc2ccc3ccccc3c12 57891 CUCBIKWZLVUBMC-UHFFFAOYSA-N 288.302 4.319 5 50 CIBA biogenic Nc1ccc2cc(Br)c3ccccc3c2c1 1442298 JCVXVMFYAJHMFE-UHFFFAOYSA-N 272.145 4.338 5 50 CIBA O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12 4128404 NEWRXGDGZGIHIS-UHFFFAOYSA-N 280.270 4.434 5 50 CIBA in-vitro Cc1ccc(NSc2ccccc2[N+](=O)[O-])cc1 123629 DUOCQDQMSWPLKI-UHFFFAOYSA-N 260.318 4.022 5 50 CIBA biogenic O=C(O)CCC(=O)c1ccc2c(ccc3ccccc32)c1 393051 VKOKDKOPDJUMAW-UHFFFAOYSA-N 278.307 4.041 5 50 CIBA O=[N+]([O-])/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1 620856 DZBKATYPMTXLIJ-BQYQJAHWSA-N 283.205 4.213 5 50 CIBA CC(C)(C)[Si](C)(C)n1ccc2ccc([N+](=O)[O-])cc21 261494110 QDWOJYXCKAFENR-UHFFFAOYSA-N 276.412 4.403 5 50 CIBA O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)s1 4007510 RNVKMGQEVCBOSL-BQYQJAHWSA-N 282.324 4.375 5 50 CIBA O=[N+]([O-])c1ccc2c(c1)oc1ccc(Br)cc12 4798432 KKDNCHGLPWRLDG-UHFFFAOYSA-N 292.088 4.257 5 50 CIBA Clc1ccc2nc3cc(Br)ccc3nc2c1 1775955731 DAYLPJSPWLINLF-UHFFFAOYSA-N 293.551 4.199 5 50 CIBA O=c1cc(C(F)(F)C(F)F)oc2c1ccc1ccccc12 62660 QKEHRXGJJZTLBQ-UHFFFAOYSA-N 296.219 4.303 5 50 CIBA O=[N+]([O-])c1cc(Br)ccc1Nc1ccccc1 39232970 YYBRRJVPEFDOOE-UHFFFAOYSA-N 293.120 4.101 5 50 CIBA CCC(=O)Oc1cc(C)c2sc3ccccc3c(=O)c2c1 4065184 PXENSZUZNZTEFD-UHFFFAOYSA-N 298.363 4.039 5 50 CIBA Cc1c(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12 71771542 RNKHLJNPVYRZJJ-UHFFFAOYSA-N 252.273 4.052 5 50 CIBA O=C(Nc1ccc([N+](=O)[O-])c2ccccc12)c1ccccc1 44126036 UQPBKBFGBZCEON-UHFFFAOYSA-N 292.294 4.000 5 50 CIBA O=[N+]([O-])c1ccc(Sc2ccccc2Cl)cc1 2173321 RUVNVGIHOVENLH-UHFFFAOYSA-N 265.721 4.399 5 50 CIBA Nc1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43 4984350 LEMZVQDZDPOLAQ-UHFFFAOYSA-N 262.268 4.074 5 50 CIBA Cc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C 196199711 ZHHKNNPLQDPHOI-UHFFFAOYSA-N 266.300 4.062 5 50 CIBA O=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)cc1 1684208 TZKXAWZIUQTCFP-UHFFFAOYSA-N 283.205 4.406 5 50 CIBA Cc1ccc(C(C)(C)C)cc1C(=O)c1ccc([N+](=O)[O-])cc1 276125 QAQMNZNHFZNRPR-UHFFFAOYSA-N 297.354 4.432 5 50 CIBA O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)cc1 157279 CPUBRDUBQIVBGM-UHFFFAOYSA-N 265.721 4.399 5 50 CIBA O=C(c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 58244 ZUFPZMPLEYZRJG-UHFFFAOYSA-N 296.109 4.133 5 50 CIBA CC(C)(C)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 2755846 MNMKHINJMQCANJ-UHFFFAOYSA-N 299.326 4.112 5 50 CIBA O=C(CCC1CCCC1)Nc1ccc([N+](=O)[O-])cc1Cl 4155418 DTLBGVDIBOBCHE-UHFFFAOYSA-N 296.754 4.157 5 50 CIBA CC(=O)c1ccc(Oc2ccc(C)c(C)c2)c([N+](=O)[O-])c1 8148808 IONKPDLPBAVFCE-UHFFFAOYSA-N 285.299 4.207 5 50 CIBA O=[N+]([O-])c1cccc(-c2ccc(OC(F)(F)F)cc2)c1 85476838 CDLJHDSUNJGAPU-UHFFFAOYSA-N 283.205 4.160 5 50 CIBA CCCCCOC(=O)CCCCCCCCC[N+](=O)[O-] 45068407 DAKJQISGRJFJRZ-UHFFFAOYSA-N 287.400 4.117 5 50 CIBA Cc1cc(C)cc(NSc2ccccc2[N+](=O)[O-])c1 5724839 KOYBACNIYVSRQP-UHFFFAOYSA-N 274.345 4.331 5 50 CIBA CC1(C)CC(=O)c2c(-c3cccc([N+](=O)[O-])c3)coc2C1 298270 PZEMUXZBYBRNJA-UHFFFAOYSA-N 285.299 4.010 5 50 CIBA O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 2006397 BLYXNIHKOMELAP-UHFFFAOYSA-N 292.250 4.400 5 50 CIBA biogenic,in-vitro O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12 5669612 BXUUOVNYFIJZNW-UHFFFAOYSA-N 292.294 4.000 5 50 CIBA Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 2558372 OHVHXQWQOYYKMQ-UHFFFAOYSA-N 299.113 4.276 5 50 CIBA Cc1ccccc1CSc1nc2ccc([N+](=O)[O-])cc2[nH]1 6690836 LVNFKFRFAFIGPZ-UHFFFAOYSA-N 299.355 4.072 5 50 CIBA CC(=O)n1c2ccccc2c2nc3ccccc3cc21 519209 IYGDQWWAZFBUCM-UHFFFAOYSA-N 260.296 4.003 5 50 CIBA biogenic CC(C)=CCOc1ccc2c(c1)oc(=O)c1ccccc12 407237 IPOPAICMPANOSH-UHFFFAOYSA-N 280.323 4.291 5 50 CIBA biogenic O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43 1854513 KTNUVDBUEAQUON-UHFFFAOYSA-N 292.250 4.400 5 50 CIBA in-vitro CCCC[C@H](CC)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2746725 FCZQLDMHWUZVFC-LBPRGKRZSA-N 278.352 4.058 5 50 CIBA O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3O)cs2)c1 219039682 DJOOMBSKMAMCNH-UHFFFAOYSA-N 298.323 4.091 5 50 CIBA Cc1cccc(Nc2[nH]c3cc(C)ccc3c2[N+](=O)[O-])c1 4177102 KHGSZXBSPAOUCU-UHFFFAOYSA-N 281.315 4.437 5 50 CIBA CC[C@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 101777 QFYDGFGBPLOSDT-LBPRGKRZSA-N 298.342 4.361 5 50 CIBA Cc1ccc([N+](=O)[O-])cc1NC(=O)O[C@@H]1CCC[C@@H](C)C1 2173683 NGLISZQBNDOIMU-ZWNOBZJWSA-N 292.335 4.030 5 50 CIBA C=CSc1sc(Cl)c(N(CC)CC)c1[N+](=O)[O-] 4993835 LINRJQXYQHMTQH-UHFFFAOYSA-N 292.813 4.392 5 50 CIBA CC(C)(C)c1ccc(Oc2ccc(C=O)cc2[N+](=O)[O-])cc1 3267923 VUZJGTKCIXGAGD-UHFFFAOYSA-N 299.326 4.497 5 50 CIBA CC[N+](CC)(CC)CCCCC[N+]1(CC)CCCCC1 585152401 ZQJCKPJQCYLJPE-UHFFFAOYSA-N 284.532 4.054 5 50 CIBA CCCCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2571696 LMFPMVSMYAKMJE-UHFFFAOYSA-N 298.342 4.190 5 50 CIBA COc1ccc([N+](=O)[O-])cc1C12CC3CC(CC(C3)C1)C2 4782629 ALSLKCWOASOHFM-UHFFFAOYSA-N 287.359 4.071 5 50 CIBA O=[N+]([O-])c1ccc2c(c1)C(Cl)(Cl)c1ccccc1-2 162457 OTMGFWXYSTZAHH-UHFFFAOYSA-N 280.110 4.254 5 50 CIBA CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 4814287 WVMXKRCDDBPBAX-UHFFFAOYSA-N 298.342 4.042 5 50 CIBA O=[N+]([O-])c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 95830569 CZHBFNBACUUBMG-UHFFFAOYSA-N 298.125 4.481 5 50 CIBA O=[N+]([O-])c1ccc(OCc2cccc(C(F)(F)F)c2)cc1 438177 SAFJLOLWYFDZMU-UHFFFAOYSA-N 297.232 4.193 5 50 CIBA c1ccc(-c2ncc3c(ccc4ccccc43)n2)cc1 275176 IMSYUORUXGLFGX-UHFFFAOYSA-N 256.308 4.450 5 50 CIBA aggregator C[N+](C)(C)Cc1c(-c2ccccc2)[nH]c2ccccc12 402379 CLCMPIGBIIJQMY-UHFFFAOYSA-N 265.380 4.041 5 50 CIBA O=[N+]([O-])c1ccccc1/C=C/C=C/c1ccccc1[N+](=O)[O-] 3091665 NOBVYURTQVHAAH-FACPPWRESA-N 296.282 4.230 5 50 CIBA COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12 6404102 KFAKESMKRPNZTM-UHFFFAOYSA-N 271.341 4.068 5 50 CIBA in-vitro CC(C)[N+](C)(C)CCCCCCCC[N+](C)(C)C(C)C 1775970390 LBUIMSGMFVESPX-UHFFFAOYSA-N 286.548 4.297 5 50 CIBA CC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1 4576135 IYGNCDYRSWRRRQ-HNNXBMFYSA-N 298.342 4.036 5 50 CIBA C[Si](C)(C)CCSCc1ccccc1[N+](=O)[O-] 725245545 KAUZNESYLZCNJH-UHFFFAOYSA-N 269.442 4.166 5 50 CIBA O=[N+]([O-])c1ccccc1SNc1ccccc1Cl 332822 VQTISMXHIVZDED-UHFFFAOYSA-N 280.736 4.367 5 50 CIBA O=[N+]([O-])c1ccc(CSc2cccc3cccnc23)cc1 191556 RGVYZHGMSYQGGF-UHFFFAOYSA-N 296.351 4.435 5 50 CIBA O=[N+]([O-])c1cccc(F)c1SCc1ccccc1 238856610 WNGHCHQKFJGBQG-UHFFFAOYSA-N 263.293 4.026 5 50 CIBA in-vitro O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 38328379 AELKRIGVTQBRQU-UHFFFAOYSA-N 267.206 4.281 5 50 CIBA O=C(CCC1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F 463880 ZQYQOMCBMOEHHF-UHFFFAOYSA-N 294.326 4.033 5 50 CIBA CC(C)(C)c1csc(-c2cccc([N+](=O)[O-])c2)n1 136118047 MITHQTXBJOFXFS-UHFFFAOYSA-N 262.334 4.016 5 50 CIBA O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl 458956 FNWMOVINSBBOQA-UHFFFAOYSA-N 296.109 4.133 5 50 CIBA O=[N+]([O-])c1ccc2c(c1)Cc1cc(C3CC3)ccc1-2 4011652 RPLNYKITSGJVAZ-UHFFFAOYSA-N 251.285 4.043 5 50 CIBA Cn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1 169684392 MRYUEHRAIMRPNB-UHFFFAOYSA-N 299.377 4.012 5 50 CIBA in-vitro O=[N+]([O-])c1ccc(Oc2ccccc2F)c(Cl)c1 465487 YLLUVAMFWPYYSY-UHFFFAOYSA-N 267.643 4.180 5 50 CIBA CC(=O)CC(=O)c1c2ccccc2cc2ccccc12 100075257 HEGRMYBTNIGYIV-UHFFFAOYSA-N 262.308 4.155 5 50 CIBA CC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCC1 585152207 ARBSXWUELXCRIY-UHFFFAOYSA-N 284.532 4.054 5 50 CIBA O=c1c2ccccc2c2c(c3ccccc13)[C@H]1C=C[C@H]2O1 101043090 JTLUSTPNABEOON-HZPDHXFCSA-N 272.303 4.035 5 50 CIBA O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)cc1 282342 GTGIKNIFMCNNKP-UHFFFAOYSA-N 282.324 4.294 5 50 CIBA C[C@@H]1C2C[C@@H]3C[C@H](C2)C[N+]1([B-]12CC4CC(CC(C4)C1)C2)C3 169793949 IXEKVQPKFZIJSX-QUEONFNUSA-N 285.284 4.257 5 50 CIBA Cc1ccc(C(C)C)c(Oc2cc(N)cc([N+](=O)[O-])c2)c1 265802 RBXIQKPZDRGRBX-UHFFFAOYSA-N 286.331 4.401 5 50 CIBA Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H](C)c1ccccc1 4819656 OCPONXPHHCUZPU-LBPRGKRZSA-N 298.342 4.036 5 50 CIBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCc1ccccc1 59464163 JNIYURKCAKELEV-UHFFFAOYSA-N 297.232 4.193 5 50 CIBA in-vitro O=c1oc2ccc3ccccc3c2nc1-c1ccccc1 71772699 YFEUBRNIIQTNHF-UHFFFAOYSA-N 273.291 4.008 5 50 CIBA O=C(CCC1CCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 375602 FHMFCWXUSSDEDX-UHFFFAOYSA-N 296.754 4.157 5 50 CIBA Cc1nc2ccc(Br)cc2c2ccccc12 399946 CWXCEQRKMHZGKJ-UHFFFAOYSA-N 272.145 4.459 5 50 CIBA Cc1ccc(SCc2ccccc2[N+](=O)[O-])cc1 608910 FHIXFHYSCOYPBX-UHFFFAOYSA-N 259.330 4.196 5 50 CIBA CC1(C)[C@H]2C(Cl)(Cl)[C@@]2(C)c2ccccc2[N+]1(C)C 1277971 FTWCAOXRXJZJQK-OCCSQVGLSA-N 285.238 4.107 5 50 CIBA Brc1nc2ccccc2c2ccccc12 66340195 GMWZNUNCVLSUGP-UHFFFAOYSA-N 258.118 4.151 5 50 CIBA Cc1c(C(F)(F)F)cc(Cl)c(Cl)c1[N+](=O)[O-] 2540239 IBRWCYHTODRXJR-UHFFFAOYSA-N 274.025 4.229 5 50 CIBA in-vitro O=c1c2ccccc2sc2ccc(Br)cc12 3905670 XOYDXFFMXDJBQU-UHFFFAOYSA-N 291.169 4.177 5 50 CIBA O=[N+]([O-])c1ccc(-c2c(F)cccc2Cl)cc1F 725271007 XWWKGYMNMBDVNS-UHFFFAOYSA-N 269.634 4.193 5 50 CIBA CCn1c2ccccc2c2cc(/C=C/[N+](=O)[O-])ccc21 473982 FCJVPYHYDVZOOL-MDZDMXLPSA-N 266.300 4.062 5 50 CIBA CC(C)(C)c1cc([N+](=O)[O-])c(C(C)(C)C)cc1[N+](=O)[O-] 6357405 MDUWVFBKBKKTJG-UHFFFAOYSA-N 280.324 4.098 5 50 CIBA CCCCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 5421613 NNGXPMRVTVFLTM-UHFFFAOYSA-N 298.342 4.190 5 50 CIBA O=[N+]([O-])c1cccc(-c2cn3c(n2)sc2ccccc23)c1 1390340 WUTCLFXGLBVBRQ-UHFFFAOYSA-N 295.323 4.124 5 50 CIBA biogenic Cc1cc(Nc2cccc([N+](=O)[O-])c2)nc2ccccc12 248682 ZKLXUMBNBORXHQ-UHFFFAOYSA-N 279.299 4.195 5 50 CIBA Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)c([N+](=O)[O-])c1 4689109 RBMZPOBNUTWRFA-UHFFFAOYSA-N 298.342 4.279 5 50 CIBA CC1(C)[C@@H]2C(Cl)(Cl)[C@@]2(C)c2ccccc2[N+]1(C)C 100708329 FTWCAOXRXJZJQK-JSGCOSHPSA-N 285.238 4.107 5 50 CIBA O=c1oc(-c2ccccc2)nc2cc3ccccc3cc12 431714 QLQWRJWAXTVBLQ-UHFFFAOYSA-N 273.291 4.008 5 50 CIBA O=[N+]([O-])c1ccc(Cl)cc1SCc1ccco1 304280 SVQJTMMKJKGQQG-UHFFFAOYSA-N 269.709 4.134 5 50 CIBA Brc1c2ccccc2nc2ccccc12 34594976 NNTFCRCMYKVMPU-UHFFFAOYSA-N 258.118 4.151 5 50 CIBA Cc1ccc(NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)c1 2156137 IGJUWNXGHSZYBI-UHFFFAOYSA-N 299.330 4.164 5 50 CIBA O=[N+]([O-])c1ccc(/C=C/c2ccc(Cl)cc2)cc1 5428986 WKGWMIAHCAJHPK-OWOJBTEDSA-N 259.692 4.419 5 50 CIBA C[N+](C)(C)CCCCOC(c1ccccc1)c1ccccc1 2913594 ZFWJDTCIJRUUIJ-UHFFFAOYSA-N 298.450 4.279 5 50 CIBA O=[N+]([O-])/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 463455 MBJQESWKYNPHIO-MDZDMXLPSA-N 296.301 4.076 5 50 CIBA CC(C)(C)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 471912 IDIPRBAAYPFIFA-UHFFFAOYSA-N 285.343 4.471 5 50 CIBA Cc1ccc(Cl)c2c1[nH]c1nc3ccccc3nc12 5926284 CVIKYWCATCFMFP-UHFFFAOYSA-N 267.719 4.226 5 50 CIBA O=C1c2cccc3c([N+](=O)[O-])ccc(c23)N1c1ccccc1 4020484 JNEMVWCJPKWEFZ-UHFFFAOYSA-N 290.278 4.040 5 50 CIBA Cc1ccc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C 2905835 KBTPJNKKSAWRRS-UHFFFAOYSA-N 289.718 4.096 5 50 CIBA c1ccc2c(c1)nc(N1CCCCC1)c1ccccc12 35938052 CRPZJMIZBLMWCK-UHFFFAOYSA-N 262.356 4.378 5 50 CIBA CC(C)(C)NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 236662297 ZBMBOWYRTSNONK-UHFFFAOYSA-N 290.388 4.211 5 50 CIBA CCCCN(C(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1 261494033 OFZQUXXUINCIJD-UHFFFAOYSA-N 294.351 4.136 5 50 CIBA Cc1ccc(Cl)cc1-c1ccc(/C=C/[N+](=O)[O-])o1 473506 WJFWKSJQMSNVJJ-VOTSOKGWSA-N 263.680 4.156 5 50 CIBA CCCOc1ccc2c(oc(=O)c3ccccc32)c1C 1797662 YYSUXUPCBDEBHG-UHFFFAOYSA-N 268.312 4.043 5 50 CIBA CCCCOc1ccc2c(oc(=O)c3ccccc32)c1C 3892454 WDVJNNMHOUQKQY-UHFFFAOYSA-N 282.339 4.434 5 50 CIBA O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)cs2)c1 455082 YNXUUUQAKQXJFH-UHFFFAOYSA-N 297.339 4.462 5 50 CIBA biogenic Cc1cc2nc3c4cccc5cccc(c(=O)n3c2cc1C)c54 226684 SNYLZJXYDYHUGO-UHFFFAOYSA-N 298.345 4.209 5 50 CIBA CCCCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 55292339 SDNWPIDSJRCSDG-UHFFFAOYSA-N 298.386 4.397 5 50 CIBA Cc1cc(C)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(C)c1 449877 POKJAAUBOYRBQS-UHFFFAOYSA-N 298.342 4.081 5 50 CIBA O=[N+]([O-])c1ccc(SC(Cl)(Cl)Cl)cc1 2164947 PBCJPHDFBOPCHJ-UHFFFAOYSA-N 272.540 4.015 5 50 CIBA Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1C 95360 PYIBLSBDEXLQSR-UHFFFAOYSA-N 264.280 4.309 5 50 CIBA biogenic O=[N+]([O-])c1ccccc1-c1ccccc1Br 300961 KEURHSDOWCBXFX-UHFFFAOYSA-N 278.105 4.024 5 50 CIBA Cc1cc(Oc2ncccc2[N+](=O)[O-])cc(C)c1Cl 132682 YTDSWZUZOMWYAN-UHFFFAOYSA-N 278.695 4.052 5 50 CIBA Cc1c(Cl)cccc1NCc1cccc([N+](=O)[O-])c1 279701 KJPPIIAAASEFKA-UHFFFAOYSA-N 276.723 4.169 5 50 CIBA O=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 153670 VWXMGEQTGZRDOQ-UHFFFAOYSA-N 293.731 4.212 5 50 CIBA in-vitro O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1 280060 OKWKUHCNDYJOAV-UHFFFAOYSA-N 298.676 4.139 5 50 CIBA Brc1ccc2[nH]c3nc4ccccc4nc3c2c1 1718940 QOKOGWODOOMQTN-UHFFFAOYSA-N 298.143 4.027 5 50 CIBA O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2)cc1 225795 MGYQHRSVAWPHIL-UHFFFAOYSA-N 294.104 4.150 5 50 CIBA in-vitro O=[N+]([O-])c1cc(OCc2ccccc2)c(Cl)cc1Cl 8729726 IEKKEZUAADAJGO-UHFFFAOYSA-N 298.125 4.481 5 50 CIBA O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl 444102 UZKBAGUNURYRQE-UHFFFAOYSA-N 296.109 4.133 5 50 CIBA Cc1ccc(C)c(Cc2cc([N+](=O)[O-])ccc2C)c1 231506 URTQEILWLIIRQS-UHFFFAOYSA-N 255.317 4.111 5 50 CIBA O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3ccccn3)o2)cc1 6757636 KUIXFRMIKKQYRA-RMKNXTFCSA-N 292.294 4.420 5 50 CIBA C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 1482039 LCTZPQRFOZKZNK-UHFFFAOYSA-N 278.419 4.359 5 50 CIBA world COc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2Cl)cc1 44123652 OIORJNDYSVUQSL-UHFFFAOYSA-N 293.706 4.358 5 50 CIBA O=C(Nc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1 260694 VLEMJYHTAUXVMK-UHFFFAOYSA-N 292.294 4.000 5 50 CIBA CSc1ccccc1NC/C=C/c1ccc([N+](=O)[O-])o1 2894108 YPCNETOKXOGBHG-SNAWJCMRSA-N 290.344 4.035 5 50 CIBA CC(C)(C)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 149159 SXWPYUXWUDGMRA-UHFFFAOYSA-N 299.326 4.112 5 50 CIBA O=[N+]([O-])c1ccc(CC23CC4CC(CC(C4)C2)C3)cc1 7318790 HSLVTMKDGZBGKT-UHFFFAOYSA-N 271.360 4.354 5 50 CIBA O=[N+]([O-])c1ccc(SCc2ccco2)c2ncccc12 4708364 JEDBMEWJWOSMLN-UHFFFAOYSA-N 286.312 4.028 5 50 CIBA O=[N+]([O-])c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 675009070 DSPNXNCSZQXDPQ-UHFFFAOYSA-N 298.125 4.481 5 50 CIBA Cc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1Cl 471436 SUHAWLPXJFOQNH-UHFFFAOYSA-N 291.734 4.444 5 50 CIBA O=[N+]([O-])c1ccccc1Nc1nc(-c2ccccc2)cs1 5064013 YJACSSHYOYINSL-UHFFFAOYSA-N 297.339 4.462 5 50 CIBA Cc1cccc(NSc2ccccc2[N+](=O)[O-])c1 138963 VUCXTNNGXNBLNA-UHFFFAOYSA-N 260.318 4.022 5 50 CIBA Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C 315265 ZYTQGYSDMVPXDO-UHFFFAOYSA-N 289.718 4.096 5 50 CIBA O=[N+]([O-])c1ccccc1SN1CCCc2ccccc21 972447 CNQDHYMRYUBTIB-UHFFFAOYSA-N 286.356 4.055 5 50 CIBA c1cnc2nc3c4ccccc4c4ccccc4c3nc2c1 306478 BPTMJVMGNWIWDV-UHFFFAOYSA-N 281.318 4.484 5 50 CIBA CN(C)CCC(=O)c1cc2ccccc2c2ccccc12 96026510 NPQVBQMNQDUWOV-UHFFFAOYSA-N 277.367 4.127 5 50 CIBA O=C(c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 91504 IFGAYPOJJFHTSW-UHFFFAOYSA-N 296.109 4.133 5 50 CIBA Cc1c2ccccc2c(CSC(=N)N)c2ccccc12 3954430 HXWYHTMSLSSLAO-UHFFFAOYSA-N 280.396 4.428 5 50 CIBA aggregator,in-vitro Cc1c(NC=O)c(C(C)(C)C)cc(C(C)(C)C)c1[N+](=O)[O-] 332301 OKPHZEIQYDJMNQ-UHFFFAOYSA-N 292.379 4.067 5 50 CIBA CC(C)(C)[Si](C)(C)n1ccc2c([N+](=O)[O-])cccc21 261494207 RWRSWSGYCYSLED-UHFFFAOYSA-N 276.412 4.403 5 50 CIBA CCCCC[N+]1(CCCCCC[N+](C)(C)C)CCCCC1 606422216 OUCSAKSIGZQYHD-UHFFFAOYSA-N 298.559 4.444 5 50 CIBA