smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(Cl)c1 443961 HVLJHVXFTFHSDY-UHFFFAOYSA-N 282.708 0.960 10 50 CCCA COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Cl)cc1O 5915386 XFSXNSCADDBHIV-UHFFFAOYSA-N 296.666 0.804 10 50 CCCA Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O 3861518 JSFUMBWFPQSADC-UHFFFAOYSA-N 268.276 0.791 10 50 CCCA in-vitro O=C1NC(=O)C(=CNCCCNC2CCCCC2)C(=O)N1 19595586 FSVOWBRPTXQNSZ-UHFFFAOYSA-N 294.355 0.138 10 50 CCCA C[C@H](NC(=O)CN1CCN(C)C1=O)c1ccccc1O 426594849 MJXRVBSTTFUPJF-JTQLQIEISA-N 277.324 0.937 10 50 CCCA CC(C)(C)/N=[N+](\O)[C@@](Br)(CO)[N+](=O)[O-] 225388068 VTUWWJRXLUOAST-LURJTMIESA-N 271.091 0.957 10 50 CCCA CC1(C)CC(NC=C2C(=O)NC(=O)NC2=O)CC(C)(C)N1 19732422 JUNPCHZVNZBNIR-UHFFFAOYSA-N 294.355 0.135 10 50 CCCA O=S(=O)(NCc1ccc(O)cc1O)N1CCCCC1 585114592 KXGGOQPUMZJYDA-UHFFFAOYSA-N 286.353 0.918 10 50 CCCA CCN(CC)CCC[C@@H](C)NC=C1C(=O)NC(=O)NC1=O 19595256 FYIDDACRCSRFLA-SNVBAGLBSA-N 296.371 0.336 10 50 CCCA CN1C(=O)/C(=C\Nc2ccccc2)C(=O)NC1=S 6493843 NGPWSYXFUJMPEL-CLFYSBASSA-N 261.306 0.856 10 50 CCCA CN1C(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N(C)C1=O 2990197 SEPYQEWJGGPRMA-UHFFFAOYSA-N 276.248 0.532 10 50 CCCA CC1=C([N+](=O)[O-])[C@H](c2ccc(O)c(O)c2)NC(=O)N1 370162 OSFBVHNYJUOQIG-VIFPVBQESA-N 265.225 0.960 10 50 CCCA COc1ccccc1NC=C1C(=O)NC(=O)NC1=O 5570275 ZRYFFBXGTPGHCB-UHFFFAOYSA-N 261.237 0.357 10 50 CCCA COc1cccc(OC)c1C=C1C(=O)NC(=S)NC1=O 256055791 UCNNFVIEXLEZOD-UHFFFAOYSA-N 292.316 0.618 10 50 CCCA CCOC(=O)[C@H]1C(=O)C(=O)[C@H](C(=O)OCC)C1C 2271198 NYYROUZBOZYRNE-HTQZYQBOSA-N 256.254 0.133 10 50 CCCA Nc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1 9682969 FFGNALQEQOOKEK-UHFFFAOYSA-N 293.304 0.738 10 50 CCCA CN(Cc1ccc(N(C)C)cc1)C(=O)C1(NC(N)=O)CC1 157842934 VOCSSNUFRBTPTN-UHFFFAOYSA-N 290.367 0.912 10 50 CCCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1nnn[nH]1 100149049 FBSDCTWSBXDHAF-JXMROGBWSA-N 269.268 0.918 10 50 CCCA O=C(NN1C(=O)CSC1=S)c1ccncc1 1056951 PJRSYKJVEBWMKO-UHFFFAOYSA-N 253.308 0.587 10 50 CCCA CN1C(=O)C(=Cc2ccc(O)c(O)c2O)C(=O)N(C)C1=O 4754884 XGWNCEXEXDNJJU-UHFFFAOYSA-N 292.247 0.237 10 50 CCCA c1cn([C@@H]2COC[C@@H]2NCc2ccc3c(c2)CCO3)nn1 284473055 AJGOHYBKOMMPML-UONOGXRCSA-N 286.335 0.943 10 50 CCCA COc1ccc(CCNC=C2C(=O)NC(=O)NC2=O)cc1 100501096 BVJBORCNLGXGLG-UHFFFAOYSA-N 289.291 0.077 10 50 CCCA [N-]=[N+]=NC[C@H]1CN(S(=O)(=O)CCCC(=O)O)CCO1 1616039718 URDXRPDPNXZUNO-QMMMGPOBSA-N 292.317 0.192 10 50 CCCA CCOC(=O)[C@@H]1C(=O)C(=O)[C@@H](C(=O)OCC)C1C 2271199 NYYROUZBOZYRNE-YUMQZZPRSA-N 256.254 0.133 10 50 CCCA O=C(OCCCN1CCOCC1)c1ccc(O)c(O)c1 20790302 MINGGGSIZDLNBS-UHFFFAOYSA-N 281.308 0.977 10 50 CCCA [N-]=[N+]=NCCOCCOCCOCCOCC(=O)O 38980030 YHTABJLSZLHRFV-UHFFFAOYSA-N 277.277 0.448 10 50 CCCA Cc1ccccc1NC=C1C(=O)NC(=S)NC1=O 17945567 ZUADHFPTVRNPQD-UHFFFAOYSA-N 261.306 0.822 10 50 CCCA O=C1NC(=O)C(=CNCc2ccc(Cl)cc2)C(=O)N1 6975175 OXTGTYCBFSWTGQ-UHFFFAOYSA-N 279.683 0.680 10 50 CCCA COc1ccc(N2CCN(C(=O)c3nc[nH]n3)CC2)cc1 317439 RLBWFUDQRVLGQY-UHFFFAOYSA-N 287.323 0.776 10 50 CCCA CN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N=C1O 15722982 POHCYZRRRWXJDL-DAXSKMNVSA-N 291.219 0.596 10 50 CCCA CN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(C)C1=S 451069 ZHUJXQJNCJZOEX-UHFFFAOYSA-N 295.276 0.787 10 50 CCCA O=C(O)CN(CC(=O)O)Cc1ccc(O)cc1O 968695 RUJCPBLFBWDYRR-UHFFFAOYSA-N 255.226 0.069 10 50 CCCA COc1ccccc1NC[C@H](O)CN(C)S(=O)(=O)O 22205795 KKFRQERDCLDZNB-VIFPVBQESA-N 290.341 0.203 10 50 CCCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1O 6580804 LHWCQJGYRSTBQP-UHFFFAOYSA-N 292.247 0.159 10 50 CCCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1O 6580546 MVFZWMSDIKIREW-UHFFFAOYSA-N 296.666 0.804 10 50 CCCA Cc1ccc(N/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 2990246 WRDNERJLKNVCRJ-JXMROGBWSA-N 259.265 0.999 10 50 CCCA Cc1nn(-c2nnnn2-c2ccc(N)cc2)c(C)c1N 64370307 MVSMUELEPZYBFG-UHFFFAOYSA-N 270.300 0.629 10 50 CCCA Oc1ccc(F)cc1CN[C@@H]1COC[C@@H]1n1ccnn1 1615586186 QXBPDORPBKKNMA-NEPJUHHUSA-N 278.287 0.853 10 50 CCCA CN(C)c1cccc(C=C2C(=O)NC(=O)NC2=O)c1 253432647 MDXCTZFYAIHYDR-UHFFFAOYSA-N 259.265 0.502 10 50 CCCA C[C@@H](Cc1ccc(N)cc1)NC(=O)c1cc(O)nc(O)n1 670419688 GNDHIELQCSFOIZ-QMMMGPOBSA-N 288.307 0.831 10 50 CCCA CC1=C([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)NC(=O)N1 370157 OSFBVHNYJUOQIG-SECBINFHSA-N 265.225 0.960 10 50 CCCA Cn1ccc2c(-c3cnn(-c4nnn[nH]4)c3)ccnc21 77286253 AOCRRLWCJNMPMU-UHFFFAOYSA-N 266.268 0.939 10 50 CCCA COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1O 197013 YDLMIFZLRMMOLX-UHFFFAOYSA-N 278.289 0.315 10 50 CCCA biogenic CCN1C(=O)/C(=C\NCc2ccco2)C(=O)NC1=S 6493571 RQVXZSLJYOHDQU-CLFYSBASSA-N 279.321 0.516 10 50 CCCA [N-]=[N+]=NS(=O)(=O)C(F)(F)C(=O)N1CCOCC1 5290249 AQFZSIAIQYQDDG-UHFFFAOYSA-N 270.217 0.078 10 50 CCCA COc1cc(NC=C2C(=O)NC(=O)NC2=O)cc(OC)c1 6603379 VUEXMOWNKBBJJG-UHFFFAOYSA-N 291.263 0.366 10 50 CCCA [N-]=[N+]=N[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1F 197360518 FMMKFPBAFDMOLE-KQQCLRPBSA-N 294.250 0.315 10 50 CCCA COc1ccc(N2CCN(C(=O)[C@@H](C)N)CC2)cc1F 237280469 WGCPWRMPURCZRL-SNVBAGLBSA-N 281.331 0.830 10 50 CCCA C[C@H](NC=C1C(=O)NC(=O)NC1=O)c1ccccc1 6731751 KALJKROJHNWGIU-QMMMGPOBSA-N 259.265 0.587 10 50 CCCA CC(C)CCCNC=C1C(=O)N(C)C(=O)N(C)C1=O 5858432 UVGMZLTXFZQPRN-UHFFFAOYSA-N 267.329 0.947 10 50 CCCA CCC(=O)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2825185 ZSAWWTRUEQEZOE-UHFFFAOYSA-N 288.259 0.751 10 50 CCCA CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)cc1 457835 RHDAIYGGSBJXBM-UHFFFAOYSA-N 264.328 0.430 10 50 CCCA [N-]=[N+]=CC(=O)[C@H]1[C@H]2C=C[C@H]3[C@H]2[C@@H]2[C@@H]1C=C[C@H]2[C@@H]3C(=O)C=[N+]=[N-] 257345471 OSMYTTDEZNBHNO-BIVKNIHSSA-N 294.314 0.822 10 50 CCCA O=C1NC(=O)C(=CNCc2cccs2)C(=O)N1 7000256 MIAYCFHHDAHDOQ-UHFFFAOYSA-N 251.267 0.088 10 50 CCCA CC[C@H]1C(=O)NCCN1Cc1cc(CO)ccc1O 585116698 GBRAZANBJHJYDJ-LBPRGKRZSA-N 264.325 0.595 10 50 CCCA CS(=O)(=O)NCc1ccc(N2CCOCC2)cc1 13669822 GLTNBGMZVAXNLP-UHFFFAOYSA-N 270.354 0.572 10 50 CCCA CC(=O)C(/N=N/c1cccc2c(=O)[nH][nH]c(=O)c12)C(C)=O 100082297 XWZORHXCJSIQCY-CCEZHUSRSA-N 288.263 0.847 10 50 CCCA O=C1NN=C(c2ccccc2)C1=CNN1CCOCC1 2040736772 SLBQJRORRZPQLI-UHFFFAOYSA-N 272.308 0.241 10 50 CCCA Nc1ccc(N2N=C(N3CCOCC3)CC2=O)cc1 1508272 XCGPMFWXNLSKQX-UHFFFAOYSA-N 260.297 0.651 10 50 CCCA COC(=O)c1ccccc1NC=C1C(=O)NC(=O)NC1=O 6580233 AEZBGIWXDYPBIA-UHFFFAOYSA-N 289.247 0.135 10 50 CCCA CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCOCC1)C(=O)C2=O 3104982 WZHBLJSDQPNGIH-CABCVRRESA-N 279.336 0.810 10 50 CCCA CCOc1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 6892435 APSGRZXRVULLEE-UHFFFAOYSA-N 275.264 0.747 10 50 CCCA CCOc1ccccc1C=C1C(=O)NC(=S)NC1=O 194137 LPLKZUAXPPNJLW-UHFFFAOYSA-N 276.317 1.000 10 50 CCCA CCN1C(=O)/C(=C\NCc2ccccc2)C(=O)NC1=S 5817803 VHSRZDCZGSWHOM-LUAWRHEFSA-N 289.360 0.923 10 50 CCCA [N-]=[N+]=NC[C@@H]1CN(C(=O)c2ccc(C(=O)O)cn2)CCO1 1616039454 NRCHBSFACIBUCB-SECBINFHSA-N 291.267 0.931 10 50 CCCA COc1ccc(N2CCN(C(=O)C3(N)CC3)CC2)cc1F 237265143 WPAORSMZCSBISH-UHFFFAOYSA-N 293.342 0.974 10 50 CCCA Cc1ccc(CNC(=O)[C@H]2CSCN2)c(O)c1 239667954 BSGWYHBYQHBHJB-SNVBAGLBSA-N 252.339 0.979 10 50 CCCA CO[C@@H]1C[C@H](C(=O)NCc2ccc(O)cc2O)CC[C@@H]1O 1704307211 VVPJRVBQQSOBKT-LJWDBELGSA-N 295.335 0.890 10 50 CCCA COc1cccc(/C=C2\C(=O)NC(=O)N(C)C2=O)c1OC 440833 QABQSKZELYEVFP-VQHVLOKHSA-N 290.275 0.795 10 50 CCCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC 2950122 AZWPULIHIOFCGF-UHFFFAOYSA-N 290.275 0.843 10 50 CCCA COC(=O)C[C@@H](NCc1ccccc1O)C(=O)O 330297 MGKIFNXJFGCNGY-SECBINFHSA-N 253.254 0.498 10 50 CCCA COc1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1OC 6672881 BDEODCRBKGBTLY-UHFFFAOYSA-N 291.263 0.366 10 50 CCCA O=C1CSC(=S)N1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 221534928 ZCUDFBWMQUMDIC-XRRXOLGASA-N 294.357 0.569 10 50 CCCA COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1O 5606175 BZXMJGKFAKXQDA-UHFFFAOYSA-N 262.221 0.150 10 50 CCCA Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 100304916 IFPVSHHEMUCUHR-UHFFFAOYSA-N 261.306 0.822 10 50 CCCA Nc1ncc(/C=C/C(=O)NCc2ccc(O)cc2O)cn1 952870389 YZCFTNDKQLTRMB-DAFODLJHSA-N 286.291 0.800 10 50 CCCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1O 2990208 AQDOCIDKSFZRNF-UHFFFAOYSA-N 290.275 0.835 10 50 CCCA COc1cccc(CNS(=O)(=O)c2c[nH]cn2)c1O 161122588 AOIHWZQLBKTEEU-UHFFFAOYSA-N 283.309 0.602 10 50 CCCA CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC 2813497 LEJZEKKVTDIDHW-UHFFFAOYSA-N 290.275 0.843 10 50 CCCA CCOC(=O)[C@@H]1C(=O)C(=O)[C@H](C(=O)OCC)[C@H]1C 255991309 NYYROUZBOZYRNE-WHUPJOBBSA-N 256.254 0.133 10 50 CCCA O=C(N=NC(=O)N1CCOCC1)N1CCOCC1 255966744 CHAMTJKQPOMXTI-UHFFFAOYSA-N 256.262 0.343 10 50 CCCA CCn1c(C)cc(C=C2C(=O)NC(=O)NC2=O)c1C 2832953 FUGVLJIUMOSKOE-UHFFFAOYSA-N 261.281 0.874 10 50 CCCA CN(C)C(=O)/N=[N+](\[O-])C1([N+](=O)[O-])COC(C)(C)OC1 22342815 AFHOYULPMIBCSV-BENRWUELSA-N 276.249 0.386 10 50 CCCA O=C1NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1 9329507 FGFXOLJQAAPECN-UHFFFAOYSA-N 261.193 0.344 10 50 CCCA biogenic,in-vitro O[C@@]1(CNCc2ccc3c(c2)CCCO3)CNCCOC1 77358407 KYPKPYSEJOJHOA-MRXNPFEDSA-N 292.379 0.452 10 50 CCCA COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1O 2837400 LOQRBAJQIMOADY-UHFFFAOYSA-N 290.275 0.835 10 50 CCCA biogenic [N-]=[N+]=NCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1 95910599 MHGMHPVYCVQIET-UHFFFAOYSA-N 262.229 0.543 10 50 CCCA CC1=NN(C2=NS(=O)(=O)c3ccccc32)[C@@](C)(O)C1 210684 ZVEBVESPYPIVBD-LBPRGKRZSA-N 279.321 0.926 10 50 CCCA COc1cccc(N/C=C2/C(=O)NC(=S)N(C)C2=O)c1 6493842 ALTDPQLXOUPQGX-YFHOEESVSA-N 291.332 0.864 10 50 CCCA CN(C)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1 19323467 HXRYNWRLFYKWQO-UHFFFAOYSA-N 287.411 0.400 10 50 CCCA CN1C(=O)C(=CNCCCCCC(=O)O)C(=O)N(C)C1=O 19691282 UMKQIBNXSNXXIN-UHFFFAOYSA-N 297.311 0.155 10 50 CCCA [N-]=[N+]=NCCOCCOCCOCCOCCON 616568197 LGQSVZJZFYJANR-UHFFFAOYSA-N 278.309 0.253 10 50 CCCA Cc1nnnn1CC(=O)NCc1ccc(N(C)C)cc1 154602660 WBWQWKNJFOLYAJ-UHFFFAOYSA-N 274.328 0.364 10 50 CCCA CSc1ncc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1 12731305 FIEIAFICELKSOR-CLTKARDFSA-N 278.293 0.290 10 50 CCCA O=C1NC(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N1 17173872 UAEXTVNXNGJRSQ-UHFFFAOYSA-N 276.208 0.257 10 50 CCCA O=C1N=C(O)/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 3123757 XSWXMDJBCOKKIJ-UHFFFAOYSA-N 251.154 0.778 10 50 CCCA COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1 5640519 UAKHOCOZKWNMAR-UHFFFAOYSA-N 262.290 0.610 10 50 CCCA N/C=C1/C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 6093175 NOWRMDFJTJFMBQ-YVMONPNESA-N 265.656 0.765 10 50 CCCA CN(C)c1ccc(CN=c2nc(CCCO)[nH][nH]2)cc1F 1875275622 HSRBKAALQSZXPY-UHFFFAOYSA-N 293.346 0.969 10 50 CCCA [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)O 79016512 BODPHGOBXPGJKO-UHFFFAOYSA-N 291.304 0.838 10 50 CCCA in-vitro O=C1NC(=O)C(=Cc2cc3ccccc3nc2O)C(=O)N1 12360306 VVYOCRDLWUYICO-UHFFFAOYSA-N 283.243 0.690 10 50 CCCA CN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)cc2)C1=O 16309456 GFUZHTMFTUBOPD-FLIBITNWSA-N 273.292 0.844 10 50 CCCA CO[C@H](C)CS(=O)(=O)Nc1ccc(O)cc1C(N)=O 1615587732 JUXSTWOSUADRPI-SSDOTTSWSA-N 288.325 0.268 10 50 CCCA O=C1CSC(=S)N1CCN1C(=O)CSC1=S 2312786 MMOVOMSMFLJLDS-UHFFFAOYSA-N 292.432 0.707 10 50 CCCA Nc1ccc(CCNS(=O)(=O)[C@H]2CCCNC2)cc1 923635850 IIDRVISOOKOBGY-ZDUSSCGKSA-N 283.397 0.483 10 50 CCCA COc1ccc(N2CCN(C(=O)[C@H](C)N)CC2)cc1F 178867809 WGCPWRMPURCZRL-JTQLQIEISA-N 281.331 0.830 10 50 CCCA CN1C(=O)C(=CNCc2ccco2)C(=O)N(C)C1=O 6974163 YSEGPVZUROPKPO-UHFFFAOYSA-N 263.253 0.304 10 50 CCCA CCN1C(=O)/C(=C/NC2CCCC2)C(=O)NC1=S 6493570 MTBUBFUGQFJRCG-VQHVLOKHSA-N 267.354 0.666 10 50 CCCA O=C1NC(=S)N=C(O)/C1=C/c1ccc(O)c(O)c1 136839 DELWWBDBFMAAMG-UHFFFAOYSA-N 264.262 0.852 10 50 CCCA Cc1ccc(O)c(CN2CCNC(=O)[C@H]2CCO)c1 65370384 NJHKNEXSAKKGLE-GFCCVEGCSA-N 264.325 0.383 10 50 CCCA Cc1nonc1NC1(O)C(=O)c2ccccc2C1=O 6186409 MJMYVWAENIIABC-UHFFFAOYSA-N 259.221 0.558 10 50 CCCA COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccccc1O 65490056 OVMYWGFKONNLGP-NWDGAFQWSA-N 265.309 0.891 10 50 CCCA [N-]=[N+]=NCCOCCOCCOCCOCCCO 606235244 GGAFKPLUTSFPET-UHFFFAOYSA-N 277.321 0.746 10 50 CCCA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NCCCO 2990161 QFMJWGWHWSOMPX-LUAWRHEFSA-N 289.291 0.125 10 50 CCCA O=C1NC(=O)C(=Cc2c[nH]nc2-c2ccccc2)C(=O)N1 3998410 SJGFAECUVZOYEU-UHFFFAOYSA-N 282.259 0.826 10 50 CCCA O[C@]1(CNCc2ccc3c(c2)CCCO3)CNCCOC1 77358411 KYPKPYSEJOJHOA-INIZCTEOSA-N 292.379 0.452 10 50 CCCA CN1C(=O)C(=CNC2CCCC2)C(=O)N(C)C1=O 6816805 KWVVAGULDVKNTC-UHFFFAOYSA-N 251.286 0.453 10 50 CCCA O=C(O)[C@H]1Cc2[nH]cnc2[C@@H](c2ccccc2O)N1 3984183 WHUQCPQHHXPQDJ-MWLCHTKSSA-N 259.265 0.804 10 50 CCCA biogenic,in-vitro CC(=O)O[C@@H]1C(=O)c2ccccc2C(=O)[C@H]1OC(C)=O 100749073 KQRUGCHRXHKIEL-ZIAGYGMSSA-N 276.244 0.929 10 50 CCCA [N-]=[N+]=NCCC(=O)N(CC(=O)O)C1CCOCC1 1615002373 XJHZTDDXTBOTBD-UHFFFAOYSA-N 256.262 0.779 10 50 CCCA CN(C)c1ccc(CNCc2c[nH]c(=N)[nH]c2=N)cc1 585118208 GWSNUECRKDILTG-UHFFFAOYSA-N 272.356 0.658 10 50 CCCA CC(C)(C)/N=[N+](\O)[C@](Br)(CO)[N+](=O)[O-] 225388033 VTUWWJRXLUOAST-ZCFIWIBFSA-N 271.091 0.957 10 50 CCCA COc1ccc(N2CCN(C3CS(=O)(=O)C3)CC2)cc1 1875275335 YFCCOZYGPNOHSW-UHFFFAOYSA-N 296.392 0.614 10 50 CCCA COc1cccc(/C=C2\C(=O)NC(=O)N(C)C2=O)c1 100683 ONYLNEMWQQBVHW-JXMROGBWSA-N 260.249 0.787 10 50 CCCA O=C1N=C(O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1 8769639 UQZCJCVHAOEKSE-UHFFFAOYSA-N 291.263 0.706 10 50 CCCA CN1C(=O)/C(=C\Nc2ccc(F)cc2)C(=O)NC1=S 5818748 BTGXJIPOLCSVOJ-TWGQIWQCSA-N 279.296 0.995 10 50 CCCA O=C(O)CN(CC(=O)O)Cc1c(O)cccc1O 2198697 ASBYVAMEWVUVNX-UHFFFAOYSA-N 255.226 0.069 10 50 CCCA CCOc1c(C=C2C(=O)NC(=O)NC2=O)cccc1OC 5463410 RSUCHAQHYMDWOC-UHFFFAOYSA-N 290.275 0.843 10 50 CCCA COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OC 5640612 WIILYOCLGCXSFE-UHFFFAOYSA-N 292.316 0.618 10 50 CCCA O=C(O)c1cc(O)c(=O)c2c(O)c(O)c(O)cc2c1 1702059 PJSKCCANFAFYHW-UHFFFAOYSA-N 264.189 0.721 10 50 CCCA in-vitro CNCC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 237244897 LLHKBJITMCIHCR-UHFFFAOYSA-N 295.358 0.622 10 50 CCCA CCn1ncc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C 227173072 HGEKQRNBQMUJIJ-UHFFFAOYSA-N 276.296 0.645 10 50 CCCA O=C1CSC(=S)N1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 221534871 ZCUDFBWMQUMDIC-UXXCCHNYSA-N 294.357 0.569 10 50 CCCA O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1O 3121580 SNQLRPZKPQENSA-UHFFFAOYSA-N 293.260 0.215 10 50 CCCA CC(=O)O[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1OC(C)=O 100749070 KQRUGCHRXHKIEL-OKILXGFUSA-N 276.244 0.929 10 50 CCCA C[C@@H](N)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 237467164 QIHUTZIOPWPSLZ-SNVBAGLBSA-N 295.358 0.750 10 50 CCCA COc1cccc(CNCCN2CCOCC2)c1O 19567235 PMONOYMMBCLONK-UHFFFAOYSA-N 266.341 0.823 10 50 CCCA COC(=O)CNC=C1C(=O)NN=C1c1ccccc1 1857777778 UHXMAMFGBDNEKC-UHFFFAOYSA-N 259.265 0.167 10 50 CCCA CN1C(=O)NC(=O)/C(=C\Nc2ccc(F)cc2)C1=O 100832123 YQWYDXGGJMXLEO-RMKNXTFCSA-N 263.228 0.830 10 50 CCCA C=CC(=O)N1CC(C(=O)N2Cc3cccc(O)c3C2)C1 1875386923 FJSZJSAYLSGDCM-UHFFFAOYSA-N 272.304 0.879 10 50 CCCA CO[C@@H](C)CS(=O)(=O)Nc1ccc(O)cc1C(N)=O 1615587733 JUXSTWOSUADRPI-ZETCQYMHSA-N 288.325 0.268 10 50 CCCA O=C1NC(=O)C(=CNCCc2ccccc2)C(=O)N1 19708074 ARSWOMLIZQSTRQ-UHFFFAOYSA-N 259.265 0.069 10 50 CCCA O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)cc2)N1 183414 RNHHUSWFOYGKKW-FMIVXFBMSA-N 273.292 0.704 10 50 CCCA CN1C(=O)C(=CNCc2cccnc2)C(=O)N(C)C1=O 6456671 ZXOHCNACONMJPI-UHFFFAOYSA-N 274.280 0.106 10 50 CCCA COc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1O 17179760 HOHGWOUABYDGBN-UHFFFAOYSA-N 262.221 0.991 10 50 CCCA biogenic COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC 440849 DVMKIVJJMMQECB-RMKNXTFCSA-N 290.275 0.795 10 50 CCCA Cc1cc(NS(C)(=O)=O)ccc1NS(C)(=O)=O 5516149 WHOOERCWCZOEKM-UHFFFAOYSA-N 278.355 0.738 10 50 CCCA O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12 13152238 VYKVZHXHVUVABA-UHFFFAOYSA-N 278.172 0.722 10 50 CCCA in-vitro O=C1NC(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N1 6197747 BGTJLXCUOKCQMY-UHFFFAOYSA-N 298.302 0.550 10 50 CCCA CN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O 2819868 PQIXEVBCIWHNHM-UHFFFAOYSA-N 288.259 0.849 10 50 CCCA biogenic,in-vitro COc1ccccc1NC[C@@H](O)CN(C)S(=O)(=O)O 22205792 KKFRQERDCLDZNB-SECBINFHSA-N 290.341 0.203 10 50 CCCA CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 3157623 CUPNAIUIJDQPFZ-UHFFFAOYSA-N 260.249 0.835 10 50 CCCA C[C@H](Cc1ccc(N)cc1)NC(=O)c1cc(O)nc(O)n1 670419687 GNDHIELQCSFOIZ-MRVPVSSYSA-N 288.307 0.831 10 50 CCCA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c(O)c1 5232008 XWUVGYAGKRWTEY-LLVKDONJSA-N 278.264 0.899 10 50 CCCA CC(=O)NCc1ccc(N2CCNCC2)c(F)c1 167324511 YPMJENOGMZSJIJ-UHFFFAOYSA-N 251.305 0.871 10 50 CCCA COc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 303672 IZXLQMBWVFLEMO-UHFFFAOYSA-N 270.354 0.777 10 50 CCCA C[C@H](CN(C)C(=O)Cc1ccc(O)c(O)c1)c1nn[nH]n1 1296065657 YIJFNIDOIJAMIU-MRVPVSSYSA-N 291.311 0.416 10 50 CCCA [N-]=[N+]=NCCC(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1 1535647400 ROKZBQCOKDXQEQ-GZMMTYOYSA-N 268.273 0.637 10 50 CCCA O=C(/N=N/C(=O)N1CCOCC1)N1CCOCC1 17139884 CHAMTJKQPOMXTI-VAWYXSNFSA-N 256.262 0.343 10 50 CCCA CCc1cc(O)ccc1NS(=O)(=O)c1cnn(C)n1 1616034378 DJCTVEZVQVYYFV-UHFFFAOYSA-N 282.325 0.884 10 50 CCCA COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(O)c(O)c1 28376663 WFBBISJLIGYSGF-JQTRYQTASA-N 265.265 0.789 10 50 CCCA in-vitro CC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1 3954674 LWMFAFLIWMPZSX-ISLYRVAYSA-N 250.350 0.999 10 50 CCCA in-vitro CC1(C)O[C@H]2O[C@H]([C@H]3CO[C@@](C)(O)O3)[C@H](N=[N+]=[N-])[C@H]2O1 95921450 VAACDRCJUWXFAZ-CJJMRCJNSA-N 287.272 0.623 10 50 CCCA CN(C)c1ccc([C@@H]2NC(=S)N[C@H](O)[C@H]2C#N)cc1 101019141 LYSPZXGESFJSAS-SDDRHHMPSA-N 276.365 0.730 10 50 CCCA COc1ccc(N/C=C2/C(=O)NC(=O)N(C)C2=O)cc1 5648682 LKVKXJNXEGWZDS-YFHOEESVSA-N 275.264 0.699 10 50 CCCA O=C(O)CC[C@H](C(=O)O)N1C(=O)CSC1=S 1774432 ONCPOKGRSJBOQM-SCSAIBSYSA-N 263.296 0.165 10 50 CCCA Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C 449440 CVWBXJZTLMBGAY-UHFFFAOYSA-N 263.322 0.556 10 50 CCCA COc1ccc(C(=O)CC2NNC(=S)NN2)cc1 670423703 GPQCXBYZNQRPPZ-UHFFFAOYSA-N 266.326 0.081 10 50 CCCA O=C1NC(=O)C(=CNc2cc(F)cc(F)c2)C(=O)N1 6974257 MNNRQJIANHTQFA-UHFFFAOYSA-N 267.191 0.627 10 50 CCCA CN1C(=O)/C(=C/NC2CCCCC2)C(=O)NC1=S 6493838 PBEPTOHXKPGDQR-VQHVLOKHSA-N 267.354 0.666 10 50 CCCA O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCCC2)o1 13569712 VSFAKCAQXGAPBU-UHFFFAOYSA-N 291.332 0.794 10 50 CCCA [N-]=[N+]=CC(=O)[C@@H]1[C@H]2C=C[C@H]3[C@H](C(=O)C=[N+]=[N-])[C@H]4C=C[C@@H]1[C@@H]4[C@H]23 257345473 OSMYTTDEZNBHNO-OOBBNHCTSA-N 294.314 0.822 10 50 CCCA COc1ccccc1/C=C1\C(=O)NC(=O)N(C)C1=O 296833 KNOVLQYAUFCOMV-VQHVLOKHSA-N 260.249 0.787 10 50 CCCA Cc1cccc(C=C2C(=O)NC(=S)NC2=O)c1O 1505840758 ZOPSFODMUDVXJC-UHFFFAOYSA-N 262.290 0.615 10 50 CCCA O=C(O)CN(CC(=O)O)Cc1cc(O)ccc1O 1231942 XBWGPTMNFDDPMD-UHFFFAOYSA-N 255.226 0.069 10 50 CCCA CN1C(=O)C(=Cc2ccc(N(C)C)o2)C(=O)N(C)C1=O 2820745 NOJVKXGYNBCUHD-UHFFFAOYSA-N 277.280 0.779 10 50 CCCA CC(C)N1C(=O)c2cc(O)ccc2NS1(=O)=O 5760365 PVKWIOBXPPFARA-UHFFFAOYSA-N 256.283 0.913 10 50 CCCA in-vitro C[C@@H](CN(C)C(=O)Cc1ccc(O)c(O)c1)c1nn[nH]n1 1296065660 YIJFNIDOIJAMIU-QMMMGPOBSA-N 291.311 0.416 10 50 CCCA CN(C)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 1857531163 ONZAPCJAXYJSJG-LBPRGKRZSA-N 287.319 0.514 10 50 CCCA CCOc1cccc(CN2CCN(CCO)CC2)c1O 23281405 XQFQYHQWKDPOMI-UHFFFAOYSA-N 280.368 0.901 10 50 CCCA CC(=O)O[C@H]1C(=O)c2ccccc2C(=O)[C@@H]1OC(C)=O 16156129 KQRUGCHRXHKIEL-KBPBESRZSA-N 276.244 0.929 10 50 CCCA O=C1NC(=S)NC(=O)C1=CNc1ccc(C(=O)O)cc1 1851000 QYQGDHCFEIBAOO-UHFFFAOYSA-N 291.288 0.212 10 50 CCCA [N-]=[N+]=NC[C@H]1CN(C(=O)c2ccc(C(=O)O)cn2)CCO1 1616039455 NRCHBSFACIBUCB-VIFPVBQESA-N 291.267 0.931 10 50 CCCA CN1C(=O)/C(=C\N2CCCCC2)C(=O)NC1=S 4949947 KZXXDQCFVUWEGQ-FPLPWBNLSA-N 253.327 0.229 10 50 CCCA CS(=O)(=O)N1CCN(c2ccc(N)cc2)CC1 538892 DFLQDPGZILSRHW-UHFFFAOYSA-N 255.343 0.350 10 50 CCCA CN1C(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N(C)C1=O 2889629 AQSYFFQBGWKBLD-UHFFFAOYSA-N 288.259 0.819 10 50 CCCA [N-]=[N+]=N[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1F 197360527 FMMKFPBAFDMOLE-AVAJSQPUSA-N 294.250 0.315 10 50 CCCA COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1O 440839 XOYRDCNYUNAUQB-VMPITWQZSA-N 276.248 0.492 10 50 CCCA [N-]=[N+]=NC[C@@H]1CN(S(=O)(=O)CCCC(=O)O)CCO1 1616039710 URDXRPDPNXZUNO-MRVPVSSYSA-N 292.317 0.192 10 50 CCCA COc1ccc(O)c(CN2CCN(C)[C@H](CCO)C2)c1 104376724 HVOWAANLFYTRLM-CYBMUJFWSA-N 280.368 0.899 10 50 CCCA COCCN1CCN(Cc2cccc(F)c2O)CC1=O 272358543 MPIHHMDEPIUXPU-UHFFFAOYSA-N 282.315 0.822 10 50 CCCA CC(C)([N+](=O)[O-])/[N+](O)=N/c1nonc1N1CCOCC1 225422024 AGCUOZUHPMCATG-UHFFFAOYSA-N 287.256 0.404 10 50 CCCA CNC(=O)/N=[N+](\[O-])C1([N+](=O)[O-])COC(C)(C)OC1 19321754 RVKMPCMVKHBKEU-KHPPLWFESA-N 262.222 0.044 10 50 CCCA CCCC[C@H]1C(=O)C(=O)[C@H](C(=O)C(=O)OCC)C1=O 101019335 RKZLYLOZTSLKJO-HTQZYQBOSA-N 268.265 0.262 10 50 CCCA CCN(CC)CCC[C@H](C)NC=C1C(=O)NC(=O)NC1=O 19595257 FYIDDACRCSRFLA-JTQLQIEISA-N 296.371 0.336 10 50 CCCA CC1(C)O[C@H]2O[C@H]([C@H]3CO[C@](C)(O)O3)[C@H](N=[N+]=[N-])[C@H]2O1 95921451 VAACDRCJUWXFAZ-ITNYOOINSA-N 287.272 0.623 10 50 CCCA CCN/C=C1/C(=O)NC(=O)N(c2ccccc2OC)C1=O 19595416 SRBCOGWPCIZVRX-HJWRWDBZSA-N 289.291 0.771 10 50 CCCA O=C1NC(=S)NC(=O)C1=CNc1cc(Cl)ccc1O 59283 OHZCBOVWMWBWBD-UHFFFAOYSA-N 297.723 0.872 10 50 CCCA COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(C)C2=O)c1 86748 NTJZWZUSWSEUFQ-JXMROGBWSA-N 290.275 0.795 10 50 CCCA Cc1ccc(CNC(=O)[C@@H]2CSCN2)c(O)c1 239667953 BSGWYHBYQHBHJB-JTQLQIEISA-N 252.339 0.979 10 50 CCCA COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OC 2981350 LCCUUCQPGCXPFZ-UHFFFAOYSA-N 276.248 0.453 10 50 CCCA COc1cc(/C=C2\C(=O)N=C(S)NC2=O)ccc1O 18246687 NJSVXZLVNLOVCG-UHFFFAOYSA-N 278.289 0.726 10 50 CCCA COC(=O)[C@@H]1C[C@H](O)CCN1Cc1ccccc1O 210303432 OVMYWGFKONNLGP-NEPJUHHUSA-N 265.309 0.891 10 50 CCCA O=C1C[C@H](C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21 4632611 JFJWMFPFMLRLMI-VKHMYHEASA-N 292.199 0.664 10 50 CCCA biogenic,in-vitro Nc1ccc(NCC(P(=O)(O)O)P(=O)(O)O)cc1 22340761 WUSNYFIFOJBBBV-UHFFFAOYSA-N 296.156 0.362 10 50 CCCA [N-]=[N+]=N[C@H]1[C@H](F)[C@H](n2cnc3c(N)ncnc32)O[C@H]1CO 197360552 FMMKFPBAFDMOLE-YGWYGLMTSA-N 294.250 0.315 10 50 CCCA COc1cccc(OC)c1C=C1C(=O)NC(=O)NC1=O 253433381 WJBBSMIEHPANOH-UHFFFAOYSA-N 276.248 0.453 10 50 CCCA NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 169305952 ILJBOVQNAKDIKN-PTRXPTGYSA-N 294.332 0.872 10 50 CCCA COC(=O)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2964066 NZRUMQCDFMHHKU-UHFFFAOYSA-N 274.232 0.223 10 50 CCCA COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1C(=O)O 2931187 JXDNVFNPHJFWDU-UHFFFAOYSA-N 290.231 0.143 10 50 CCCA CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1OC(C)=O 100488748 NWCXEXSCWWUAAQ-GFCCVEGCSA-N 290.275 0.884 10 50 CCCA NCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 1529571 KTZNZCYTXQYEHT-GQCTYLIASA-N 250.298 0.966 10 50 CCCA biogenic,in-vitro O=C(O)[C@@H]1Cc2[nH]cnc2[C@H](c2ccccc2O)N1 3984186 WHUQCPQHHXPQDJ-ONGXEEELSA-N 259.265 0.804 10 50 CCCA biogenic,in-vitro NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 169305953 ILJBOVQNAKDIKN-LNLATYFQSA-N 294.332 0.872 10 50 CCCA CSc1nn2c(O)c3c(nc2c1C(N)=O)CCC3 253534691 JZQNIKCHZAAURK-UHFFFAOYSA-N 264.310 0.744 10 50 CCCA COc1ccc(O)c(CN2CCN(C)[C@@H](CCO)C2)c1 20773789 HVOWAANLFYTRLM-ZDUSSCGKSA-N 280.368 0.899 10 50 CCCA CC(C)(CO)NC(=O)NCc1ccc(O)cc1O 534664683 KATSUMSPUDDSNS-UHFFFAOYSA-N 254.286 0.668 10 50 CCCA COC(=O)CCOCCOCCOCCN=[N+]=[N-] 606303263 OEJNDRBQIKCJBR-UHFFFAOYSA-N 261.278 0.910 10 50 CCCA CS(=O)(=O)NCc1ccc(N2CCNCC2)c(F)c1 237386352 OTBYZZAZHVRLJL-UHFFFAOYSA-N 287.360 0.285 10 50 CCCA CCN/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O 19595374 BUYFACZZYKHDOJ-FLIBITNWSA-N 273.292 0.758 10 50 CCCA CCCC[C@H]1C(=O)C(=O)[C@@H](C(=O)C(=O)OCC)C1=O 101019340 RKZLYLOZTSLKJO-SFYZADRCSA-N 268.265 0.262 10 50 CCCA CN1C(=O)C(=Cc2ccco2)C(=O)N(C)C1=S 295444 FUKBBMCEDYTEJE-UHFFFAOYSA-N 250.279 0.878 10 50 CCCA O=C1NC(=O)C(=Cc2cccc(O)c2Cl)C(=O)N1 2834613 LYUQGBRPSZAELR-UHFFFAOYSA-N 266.640 0.795 10 50 CCCA CN(C)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 17174008 QREUETLOROWYMU-UHFFFAOYSA-N 274.280 0.414 10 50 CCCA Nc1ccc(CCNS(=O)(=O)[C@@H]2CCCNC2)cc1 923635848 IIDRVISOOKOBGY-CYBMUJFWSA-N 283.397 0.483 10 50 CCCA O=C(O)[C@@H]1Cc2[nH]cnc2[C@@H](c2ccccc2O)N1 3984185 WHUQCPQHHXPQDJ-GXSJLCMTSA-N 259.265 0.804 10 50 CCCA biogenic,in-vitro CN1CCN(c2ccc(CNS(C)(=O)=O)cc2)CC1 4362644 IVIJAIUHZVGGAE-UHFFFAOYSA-N 283.397 0.488 10 50 CCCA CC[C@@H]1C(=O)NCCN1Cc1cc(CO)ccc1O 585116697 GBRAZANBJHJYDJ-GFCCVEGCSA-N 264.325 0.595 10 50 CCCA CN1C(=O)C(=CNCc2cccs2)C(=O)N(C)C1=O 6974164 KJRBPJGEPVNZFT-UHFFFAOYSA-N 279.321 0.772 10 50 CCCA O=C(O)CCCOC(=O)c1cc(O)c(O)c(O)c1 390822240 ZZQJJTPKQYBJSW-UHFFFAOYSA-N 256.210 0.825 10 50 CCCA O=C(O)CC[C@@H](C(=O)O)N1C(=O)CSC1=S 1774431 ONCPOKGRSJBOQM-BYPYZUCNSA-N 263.296 0.165 10 50 CCCA COC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)CCN=[N+]=[N-])C2 1616032479 DVJUYMGYDUSEAX-JOYOIKCWSA-N 282.300 0.725 10 50 CCCA CN(C)c1ccc([C@@H]2NS(=O)(=O)NC2=N)cc1 236052 WZSGGJBEMARCKQ-VIFPVBQESA-N 254.315 0.209 10 50 CCCA [O-]/[N+](=N\OCO/N=[N+](\[O-])N1CCCC1)N1CCCC1 252489777 KACXIHNMHDFUFN-HYQBVQLESA-N 274.281 0.754 10 50 CCCA Cn1nnnc1SCC(=O)c1ccc(O)c(O)c1 107384 QFKSVHZBXBNSJK-UHFFFAOYSA-N 266.282 0.596 10 50 CCCA O=C1CC[C@@H](N2Cc3c(O)cccc3C2=O)C(=O)N1 95585770 HGPRKOYQOBYISD-SECBINFHSA-N 260.249 0.153 10 50 CCCA O/[N+](=N\OCO/N=[N+](\O)N1CCCC1)N1CCCC1 253394865 SXEJVXBYQMHGMZ-UHFFFAOYSA-N 276.297 0.537 10 50 CCCA O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1 3878987 BDAVLMHMNBYEQM-UHFFFAOYSA-N 292.276 0.422 10 50 CCCA CN1C(=O)C(=CNc2ccccn2)C(=O)N(C)C1=O 4058511 KCCQZCQMKTYJOJ-UHFFFAOYSA-N 260.253 0.428 10 50 CCCA aggregator CN(C)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 1857531162 ONZAPCJAXYJSJG-GFCCVEGCSA-N 287.319 0.514 10 50 CCCA CN1C[C@@H]2COC[C@H](C1)N(C(=O)Cc1ccc(N)cc1)C2 1704313077 MWLCMFBDSVWIIV-ZFWWWQNUSA-N 289.379 0.600 10 50 CCCA COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c(O)c1 5231945 XWUVGYAGKRWTEY-NSHDSACASA-N 278.264 0.899 10 50 CCCA COc1cccc(CN2CCN(CCO)CC2)c1O 22586737 LYNYFMRQGJQTMT-UHFFFAOYSA-N 266.341 0.511 10 50 CCCA CN1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(C)C1=O 2990214 VLSZBBLFPBINKZ-UHFFFAOYSA-N 260.249 0.826 10 50 CCCA CCN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2974266 RNMQBIBLXHTTAC-UHFFFAOYSA-N 273.292 0.892 10 50 CCCA COC(=O)c1sccc1NC=C1C=NNC1=O 2053528192 NZARBSSYDNFJES-UHFFFAOYSA-N 251.267 0.946 10 50 CCCA CC1=NN(C2=NS(=O)(=O)c3ccccc32)[C@](C)(O)C1 210681 ZVEBVESPYPIVBD-GFCCVEGCSA-N 279.321 0.926 10 50 CCCA [N-]=[N+]=CC(=O)C1[C@H]2C=C[C@H]3C(C(=O)C=[N+]=[N-])[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 257345472 OSMYTTDEZNBHNO-CEJKQMAASA-N 294.314 0.822 10 50 CCCA CN(C)c1ccc([C@H]2NS(=O)(=O)NC2=N)cc1 4635789 WZSGGJBEMARCKQ-SECBINFHSA-N 254.315 0.209 10 50 CCCA O=[N+]([O-])c1ccc(O)c(CN2CCN(CCO)CC2)c1 16662837 PUPORHAERSEECZ-UHFFFAOYSA-N 281.312 0.410 10 50 CCCA CCCC[C@@H]1C(=O)C(=O)[C@H](C(=O)C(=O)OCC)C1=O 101019331 RKZLYLOZTSLKJO-JGVFFNPUSA-N 268.265 0.262 10 50 CCCA O=C1CC[C@H](N2Cc3c(O)cccc3C2=O)C(=O)N1 95585771 HGPRKOYQOBYISD-VIFPVBQESA-N 260.249 0.153 10 50 CCCA [N-]=[N+]=CC(=O)[C@@H]1[C@@H]2C=C[C@@H]3[C@@H]2[C@@H]2[C@H](C=C[C@@H]12)[C@H]3C(=O)C=[N+]=[N-] 257345474 OSMYTTDEZNBHNO-PHBCVVIOSA-N 294.314 0.822 10 50 CCCA CN1C(=O)C(=Cc2cccc(O)c2)C(=O)N(C)C1=S 450869 MLNZNBKHDYEEFP-UHFFFAOYSA-N 276.317 0.991 10 50 CCCA COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)NC1=O 263585532 JSEDKXIFQUYGLG-UHFFFAOYSA-N 289.291 0.040 10 50 CCCA biogenic O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 4012812 TYCNXOAPQGVAQU-UHFFFAOYSA-N 284.249 0.111 10 50 CCCA CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1OC(C)=O 5008633 NWCXEXSCWWUAAQ-LBPRGKRZSA-N 290.275 0.884 10 50 CCCA CCCC[C@@H]1C(=O)C(=O)[C@@H](C(=O)C(=O)OCC)C1=O 101019338 RKZLYLOZTSLKJO-YUMQZZPRSA-N 268.265 0.262 10 50 CCCA [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO 5941192 XDRZJDXXQHFAAE-RRKCRQDMSA-N 276.260 0.367 10 50 CCCA COc1ccc(N/C=C2/C(=O)NC(=S)N(C)C2=O)cc1 5818749 MWSQJEZTPMCDHK-YFHOEESVSA-N 291.332 0.864 10 50 CCCA CN1C(=O)C(=Cc2ccc(N(C)C)o2)C(=O)N(C)C1=S 331929 BCDWXJWVSZPBFA-UHFFFAOYSA-N 293.348 0.944 10 50 CCCA CCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 4701949 QUQZDCCPBNZCEF-UHFFFAOYSA-N 260.249 0.835 10 50 CCCA CCCCCCNC=C1C(=O)NC(=S)NC1=O 5867226 NDGPCLYOGRVXPP-UHFFFAOYSA-N 255.343 0.571 10 50 CCCA [N-]=[N+]=NCCOCCOCCOCCOCCN 77271141 ZMBGKXBIVYXREN-UHFFFAOYSA-N 262.310 0.322 10 50 CCCA in-vitro NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2 4132375 ILJBOVQNAKDIKN-VDDIYKPWSA-N 294.332 0.872 10 50 CCCA COC(=O)/C=C1/SC(N2CCOCC2)=NC1=O 98945 KPWFOZPKKOFHHI-VOTSOKGWSA-N 256.283 0.005 10 50 CCCA COc1cccc(O)c1CN1C[C@H](N(C)C)C[C@H]1C(=O)O 65384963 FUYPEWMNBAYUPZ-PWSUYJOCSA-N 294.351 0.990 10 50 CCCA CN1C(=O)C(=CNc2ccccc2N)C(=O)N(C)C1=O 17945576 UQDZMVFJWANYIZ-UHFFFAOYSA-N 274.280 0.615 10 50 CCCA O=C1NC(=S)NC(=O)C1=CNc1cc(Cl)ccn1 223209347 PXKFVZNWZHZSTD-UHFFFAOYSA-N 282.712 0.562 10 50 CCCA CN(C)S(=O)(=O)c1ccc(NC=C2C=NNC2=O)cc1 2040739431 IDKFOMTUVKZFQS-UHFFFAOYSA-N 294.336 0.348 10 50 CCCA COCCOCCOCC(=O)Nc1ccc(N)cc1 124846150 FXQWPFUITRUTKZ-UHFFFAOYSA-N 268.313 0.887 10 50 CCCA CC(C)(C)n1cccc1C=C1C(=O)NC(=O)NC1=O 1106159 SLYPQPSVTOVBNR-UHFFFAOYSA-N 261.281 0.993 10 50 CCCA COC(=O)[C@H](C)NC(=O)/C=C\c1ccc(O)c(O)c1 27645096 WFBBISJLIGYSGF-HORMHSFOSA-N 265.265 0.789 10 50 CCCA in-vitro CCN1C(=O)NC(=O)/C(=C\NCc2cccs2)C1=O 1163417 SDDCJFYBAIGISL-VQHVLOKHSA-N 279.321 0.820 10 50 CCCA CN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S 100486511 LNLLWFFXFPKOOV-NTMALXAHSA-N 287.344 0.806 10 50 CCCA Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1C 14010632 XWFXOZZEHRBLHB-UXBLZVDNSA-N 261.281 0.734 10 50 CCCA CN(C)c1ccc(CN2CCN(CCO)CC2)cc1 19606594 CUZDRNQTTJNAPK-UHFFFAOYSA-N 263.385 0.863 10 50 CCCA O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)N1 12428562 RWQZDFKRLTZNJO-UHFFFAOYSA-N 277.192 0.050 10 50 CCCA CN1C(=O)NC(=O)/C(=C\c2ccc(O)c(O)c2)C1=O 86698 KLGCHQXZEAOCAY-QPJJXVBHSA-N 262.221 0.189 10 50 CCCA COc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 18030432 SPGXALLZLKCMAV-UHFFFAOYSA-N 277.305 0.522 10 50 CCCA O=C1CSC(=S)N1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100326973 ZCUDFBWMQUMDIC-HMJBSVBGSA-N 294.357 0.569 10 50 CCCA C[C@@H](NC=C1C(=O)NC(=O)NC1=O)c1ccccc1 6556231 KALJKROJHNWGIU-MRVPVSSYSA-N 259.265 0.587 10 50 CCCA CN1C(=O)/C(=C/NC2CCCC2)C(=O)NC1=S 5818734 DLPDUGLRPRNPNP-SOFGYWHQSA-N 253.327 0.276 10 50 CCCA Cc1ccc(O)c(CN2CCNC(=O)[C@@H]2CCO)c1 65370383 NJHKNEXSAKKGLE-LBPRGKRZSA-N 264.325 0.383 10 50 CCCA [N-]=[N+]=N[C@H]1[C@H](F)[C@@H](n2cnc3c(N)ncnc32)O[C@H]1CO 197360541 FMMKFPBAFDMOLE-AZOMRORLSA-N 294.250 0.315 10 50 CCCA O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1 9138132 QDAXQIQSXPIHRT-UHFFFAOYSA-N 261.193 0.344 10 50 CCCA O=C1CCN(Cc2c(O)ccc3c2OCO3)CCN1 1875292615 NXSVSQRZGDTHIN-UHFFFAOYSA-N 264.281 0.443 10 50 CCCA O=C1C[C@@H](C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21 3782944 JFJWMFPFMLRLMI-GSVOUGTGSA-N 292.199 0.664 10 50 CCCA biogenic,in-vitro C[C@@H](NC(=O)CN1CCN(C)C1=O)c1ccccc1O 426594853 MJXRVBSTTFUPJF-SNVBAGLBSA-N 277.324 0.937 10 50 CCCA O=C1CSC(=S)N1NS(=O)(=O)c1ccccc1 1235924 JLAFUTNZTWXZJX-UHFFFAOYSA-N 288.375 0.740 10 50 CCCA O=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccccc2O)N1 3984184 WHUQCPQHHXPQDJ-KOLCDFICSA-N 259.265 0.804 10 50 CCCA biogenic,in-vitro CCN(CC)c1ccc(CNn2nnnc2N)cc1 6869722 ZPXMOOUYYHIZRY-UHFFFAOYSA-N 261.333 0.845 10 50 CCCA CN1C(=O)NC(=O)/C(=C\c2ccc(C(=O)O)cc2)C1=O 181853 FOCATHRHRUAECA-RMKNXTFCSA-N 274.232 0.476 10 50 CCCA O=C1NC(=O)C(=Cc2ccc(O)c(Cl)c2)C(=O)N1 18272337 UZNUYGJARFRSRJ-UHFFFAOYSA-N 266.640 0.795 10 50 CCCA COCC1=NNC(=O)C1=CNCc1cccs1 1857777761 BEWYSJXKDGOUBY-UHFFFAOYSA-N 251.311 0.854 10 50 CCCA CN1CCN(CC(=O)N(C)c2ccc(N)cc2)CC1 37272041 LBWNQLVDYPNHAV-UHFFFAOYSA-N 262.357 0.479 10 50 CCCA in-vitro CCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OC 4660060 URUUMTLSEVPPHK-UHFFFAOYSA-N 290.275 0.843 10 50 CCCA CN1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(C)C1=S 451132 KRUQDXUZLNRWGJ-UHFFFAOYSA-N 276.317 0.991 10 50 CCCA C[C@H](N)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 237402921 QIHUTZIOPWPSLZ-JTQLQIEISA-N 295.358 0.750 10 50 CCCA COc1ccc(N(C)CCNS(C)(=O)=O)cc1 71754913 QZQIDVCGAMTSOP-UHFFFAOYSA-N 258.343 0.681 10 50 CCCA COc1ccc(CNC=C2C(=O)NC(=O)NC2=O)cc1 6627029 BWOXSCWRHAOCHZ-UHFFFAOYSA-N 275.264 0.035 10 50 CCCA CCOc1cccc(C=C2C(=O)NC(=S)NC2=O)c1 2986798 FZHFPQXPYZDDTJ-UHFFFAOYSA-N 276.317 1.000 10 50 CCCA [N-]=[N+]=NCCOCCOCCOCCOCCO 90741439 JTGGTGKXQQGEHB-UHFFFAOYSA-N 263.294 0.355 10 50 CCCA in-vitro NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)O)N2 4132379 ILJBOVQNAKDIKN-KBVBSXBZSA-N 294.332 0.872 10 50 CCCA COC(=O)Cc1cc(=O)oc2cc(O)c(O)cc12 71404799 JBPRGCMCHRBQFQ-UHFFFAOYSA-N 250.206 0.920 10 50 CCCA O=C1NC(=S)NC(=O)C1=CNCc1ccccc1 5595979 ARFBVRIXAGFBFQ-UHFFFAOYSA-N 261.306 0.191 10 50 CCCA