smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)[C@H]1CCCNC1 160775081 BBBGTOMQCXISPS-STQMWFEESA-N 274.364 2.109 70 50 CEIA O=C(O)c1cc(S(=O)(=O)Cl)cc(Cl)c1F 100453848 HMQWQWDIXSLBGM-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA in-vitro O=c1oc2ccccc2c(Cl)c1S(=O)(=O)Cl 196292577 BMBIIPARTPJPLT-UHFFFAOYSA-N 279.100 2.374 70 50 CEIA Nc1nc(NCC2CCCCC2)cc(C2CC(N)C2)n1 218557346 HROGGIZXHREIDO-UHFFFAOYSA-N 275.400 2.256 70 50 CEIA O=C(NCCCCCc1nnc2ccccn12)c1ccco1 218486347 STCYHYAQAQVTEB-UHFFFAOYSA-N 298.346 2.465 70 50 CEIA CC(C)(C)OC(=O)N1CCC[C@@H](S(=O)(=O)F)CC1 1535542730 SYQIUDKTYHILOR-SECBINFHSA-N 281.349 2.075 70 50 CEIA Cc1ccc2nc(C)cc(C(=O)N3CC[C@@H]4CNC[C@@H]43)c2c1 216852034 MZNRFVONTJFSCX-DYVFJYSZSA-N 295.386 2.286 70 50 CEIA CCSCC(=O)N1CC(Oc2ccc(F)cc2)C1 218333166 LYUKNYQAZYAPNC-UHFFFAOYSA-N 269.341 2.168 70 50 CEIA CC(C)CCOc1ccc(NC(=O)[C@H]2COCCN2)cc1 160300060 CMRAIIXOFKSFQX-OAHLLOKOSA-N 292.379 2.038 70 50 CEIA O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1cc2sccc2[nH]1 218478789 VGUVKQXWMIVUFS-HDBBIHSSSA-N 262.334 2.137 70 50 CEIA Cc1sc(Cl)nc1C(=O)NCC1CCOCC1 218296070 DPZJLABOEBWVCB-UHFFFAOYSA-N 274.773 2.261 70 50 CEIA O=C(c1ccc(S(=O)(=O)Cl)cc1)C(F)F 1535641929 RDCBCVHLZOUZBY-UHFFFAOYSA-N 254.641 2.062 70 50 CEIA CCO[SiH](c1ccccc1C)c1ccccc1C 169816165 SCTHCGJYYXPDPU-UHFFFAOYSA-N 256.421 2.178 70 50 CEIA COc1ccc(Cn2nc(C3CC3)nc2C2CC2)cn1 161493175 VTZQQEVKVBODNR-UHFFFAOYSA-N 270.336 2.485 70 50 CEIA Cc1nnc(CCNC(=O)c2ccc3[nH]ccc3c2)s1 217044499 NMANPQMBEVGPCA-UHFFFAOYSA-N 286.360 2.300 70 50 CEIA CN(CCn1ccc2ccccc21)C[C@@H]1[C@H]2CNC[C@H]21 217517406 XGBJNXDFSOWPNS-ZSHCYNCHSA-N 269.392 2.039 70 50 CEIA Cc1ccc2c(c1)O[C@H](C)CN2C(=O)C1CCNCC1 160773859 BJVPKYDKLMKZMJ-GFCCVEGCSA-N 274.364 2.109 70 50 CEIA COCc1cc(CNC(=O)c2ccc(Cl)cc2F)n[nH]1 218543890 MXIOCVYMIMFTIB-UHFFFAOYSA-N 297.717 2.279 70 50 CEIA CN1CC[C@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@H]21 218277675 SSZZURRQYPUMNR-WCQYABFASA-N 298.308 2.482 70 50 CEIA Cc1n[nH]c(C)c1[C@H](C)NC(=O)Cc1cccc(O)c1 217110153 NTLFXISSBBCGCA-VIFPVBQESA-N 273.336 2.152 70 50 CEIA O=C(c1c[nH]c(=O)[nH]1)N1CCCC[C@H]1CCc1ccccc1 217208888 FPEFGPPWZHAAGY-AWEZNQCLSA-N 299.374 2.331 70 50 CEIA O=C(O)c1ccc(Br)c(S(=O)(=O)Cl)c1 100024770 MDITWYHGSGANSP-UHFFFAOYSA-N 299.529 2.075 70 50 CEIA in-vitro CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)c1cnc[nH]1 217076145 GNYIUCJZILKYSZ-UHFFFAOYSA-N 281.319 2.072 70 50 CEIA CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(CCC(C)C)n[nH]1 218399687 XEWPJZFLSAIRKA-BXUZGUMPSA-N 281.400 2.135 70 50 CEIA O=S(=O)(F)Oc1cccc(Oc2ccncc2)c1 1875374303 JNISKOXLDRBRSZ-UHFFFAOYSA-N 269.253 2.467 70 50 CEIA Cc1nn(C)c(C)c1CN1CC[C@H](CNc2ccccn2)C1 160910136 IZYZXFMFZVNLJV-OAHLLOKOSA-N 299.422 2.366 70 50 CEIA CNc1nc(C(=O)N(C)[C@H](C)c2ccon2)cs1 216966278 OIQYTQWRKBYRRD-SSDOTTSWSA-N 266.326 2.006 70 50 CEIA O=C(NCc1cnc2cnccn12)c1ccc(Cl)s1 217932259 YTHQAYBLUFHEKE-UHFFFAOYSA-N 292.751 2.374 70 50 CEIA Cc1cncc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c1 160439358 BFAYSNYAMZPOFY-HOCLYGCPSA-N 274.364 2.157 70 50 CEIA O=C(NCCCn1ccccc1=O)C1CCCCCC1 217363004 DGTNBDQKWYCMHP-UHFFFAOYSA-N 276.380 2.325 70 50 CEIA CC(C)NC(=O)CN[C@@H]1CCCOc2ccc(F)cc21 160926749 JHTFMDKADVNHNH-CYBMUJFWSA-N 280.343 2.154 70 50 CEIA O=S(=O)(F)c1cc(F)cc(Br)c1 1535627804 AHBGATLAUBTWRG-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA O=C(c1cnc[nH]1)N1CCCC[C@H]1c1ccccn1 217007822 RYULSDWZBMAJDV-ZDUSSCGKSA-N 256.309 2.172 70 50 CEIA CCOC(=O)c1nnc(-c2c(F)cccc2F)o1 160609375 XCEWLRFVIJUVSY-UHFFFAOYSA-N 254.192 2.192 70 50 CEIA CCOC(=O)C[C@@H](C)NC(=O)[C@H](C)OCc1ccccc1 160375792 CNUCNVRFYRXMGQ-OLZOCXBDSA-N 293.363 2.050 70 50 CEIA Cc1cc2c(c(=O)o1)[C@@H](c1cccs1)CC(=O)O2 217946330 HWDQCHFAWKOXQB-MRVPVSSYSA-N 262.286 2.451 70 50 CEIA biogenic Cc1nc(-c2ccccc2)ccc1C(=O)NC1(CO)CC1 160281001 BPILTMHCVWDGTF-UHFFFAOYSA-N 282.343 2.312 70 50 CEIA CC[C@H](NS(=O)(=O)c1cc(C)cc(C)c1)C1CC(O)C1 218150181 CACLBTMEAHOKGG-PIMMBPRGSA-N 297.420 2.131 70 50 CEIA CCOCC(=O)N1CCCC[C@@H]1c1cc(C)on1 218190275 MJYASWGNUWLGLT-GFCCVEGCSA-N 252.314 2.073 70 50 CEIA O=S(=O)(F)N1CC(c2cccc(C(F)(F)F)c2)C1 1875373409 AAUXOIYMQLPMMW-UHFFFAOYSA-N 283.246 2.319 70 50 CEIA CNC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1C1CCCCC1 161176349 RXSQJFCBZBRRNI-RRFJBIMHSA-N 264.413 2.413 70 50 CEIA O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cnc[nH]1 216937940 LLDLAXXZOZACEW-MRXNPFEDSA-N 298.390 2.367 70 50 CEIA O=C(CCC1CCCCC1)NCC1CCN(CCO)CC1 160631895 OFEFOMPCEQUSBC-UHFFFAOYSA-N 296.455 2.167 70 50 CEIA O=S(=O)(F)N1CCc2cc(C(F)(F)F)ccc2C1 1875374869 HXFNYPSRJBJEJW-UHFFFAOYSA-N 283.246 2.278 70 50 CEIA O=S(=O)(F)Oc1ccc(-c2cccnc2)cc1 1875375481 FFCACFNQHCDPBJ-UHFFFAOYSA-N 253.254 2.342 70 50 CEIA O=C1CCSc2ccc(S(=O)(=O)Cl)cc2N1 100104700 OGMMNAJRZGGJAT-UHFFFAOYSA-N 277.754 2.048 70 50 CEIA CNC[C@@H]1CCCN1C(=O)/C=C/c1cc(C)ccc1OC 161313373 CSNXZFAFUFHLOM-HEWZJLJBSA-N 288.391 2.227 70 50 CEIA CC(C)(C)OC(=O)N1CCCC[C@@H]1CCS(=O)(=O)F 757115603 IDHYPMPAJMVIGX-SNVBAGLBSA-N 295.376 2.465 70 50 CEIA CC(C)[SiH](OS(=O)(=O)C(F)(F)F)C(C)C 195817719 QVZNVIASLXKRKL-UHFFFAOYSA-N 264.341 2.396 70 50 CEIA CCOCC(=O)N1CCCC[C@H]1c1cc(C)on1 218190349 MJYASWGNUWLGLT-LBPRGKRZSA-N 252.314 2.073 70 50 CEIA C[C@H](C(=O)Nc1ccc(OS(=O)(=O)F)cc1)C1CC1 1875385577 WQXYSOPOGVQMOM-QMMMGPOBSA-N 287.312 2.264 70 50 CEIA Cc1cc(C(=O)NCc2ccc3nonc3c2)c(C)o1 218732652 MKIKKQLONVZTHV-UHFFFAOYSA-N 271.276 2.363 70 50 CEIA C[Si@@H](O[Si@H](C)O[Si](C)(C)C)O[Si](C)(C)C 1857524429 LBPUHXCOWXUVCE-STQMWFEESA-N 282.637 2.407 70 50 CEIA CC(=O)N1CCC(C)(C)c2cc(S(=O)(=O)F)ccc21 1775996733 GJDZLENFWFKCSI-UHFFFAOYSA-N 285.340 2.379 70 50 CEIA Cc1ccc(S(=O)(=O)Cl)cc1C(=O)Cl 146418885 LIANSSSABWUTRH-UHFFFAOYSA-N 253.106 2.302 70 50 CEIA in-vitro Cc1ccc([C@@H](C)NC(=O)c2c(C)nn(C)c2C)cn1 218289797 DBFWODKIJHXPBW-SNVBAGLBSA-N 272.352 2.231 70 50 CEIA Cc1ccc(C)n1CC(=O)NCCc1nc2ccccc2[nH]1 218503214 IQHUKKPNYZZBJR-UHFFFAOYSA-N 296.374 2.340 70 50 CEIA CNC[C@@H]1CCCN1C(=O)CCc1ccc(C)cc1C 161186508 YBLOEUASMLQAIZ-INIZCTEOSA-N 274.408 2.446 70 50 CEIA Cc1nccc(-c2cccc(S(=O)(=O)Cl)c2)n1 95676424 ZLLPUDLQNCNHFM-UHFFFAOYSA-N 268.725 2.380 70 50 CEIA COc1cc(S(=O)(=O)Cl)c(OC)cc1Cl 100153091 KTSIEOKJPDDBPC-UHFFFAOYSA-N 271.121 2.285 70 50 CEIA CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)Cc1ccccn1 217568696 UZTQHJTXTGDVCX-UHFFFAOYSA-N 298.321 2.298 70 50 CEIA C[C@@H]1C[C@H](c2ccccc2F)N(C(=O)CCN)C1 161042604 NEAUPWXHMURANB-ZWNOBZJWSA-N 250.317 2.084 70 50 CEIA Cc1cc(Br)ccc1S(=O)(=O)F 238855869 TUEAKHVMACZRJU-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA Cc1cc2c(c(=O)o1)[C@H](c1ccccc1)CC(=O)O2 218067051 CTDQLSSNWNKQCO-NSHDSACASA-N 256.257 2.389 70 50 CEIA biogenic CC[C@H](NC(=O)c1ccc(=O)[nH]c1)c1nc(C)c(C)s1 218195425 XQJFSWMUIQUHDZ-NSHDSACASA-N 291.376 2.329 70 50 CEIA O=S(=O)(Cl)c1ccccc1-c1cnns1 101455906 OSSQIEXJKUXGAD-UHFFFAOYSA-N 260.727 2.133 70 50 CEIA Cn1cccc1C(=O)N1CCC[C@H]1c1ccccn1 217758400 XWRXTALFIAPINF-ZDUSSCGKSA-N 255.321 2.397 70 50 CEIA O=C(CCc1cccc(F)c1)NCCCc1ncc[nH]1 218092641 FGZGONIBZGKOGY-UHFFFAOYSA-N 275.327 2.230 70 50 CEIA O=S(=O)(Cl)c1ccc(C(F)(F)F)nc1F 308773421 NLUCQLBMZBTSCE-UHFFFAOYSA-N 263.599 2.167 70 50 CEIA CC(C)CCOc1ccc(NC(=O)[C@@H]2COCCN2)cc1 160299949 CMRAIIXOFKSFQX-HNNXBMFYSA-N 292.379 2.038 70 50 CEIA OCC1(CNC[C@H](O)c2cc(F)ccc2F)CCCC1 160144998 CJOCLJUCZVQBQY-AWEZNQCLSA-N 285.334 2.141 70 50 CEIA Cc1[nH]cnc1CNC(=O)CCC(=O)c1ccc(F)cc1 218241678 AULYIDKOUSKLFJ-UHFFFAOYSA-N 289.310 2.137 70 50 CEIA Cc1c(S(=O)(=O)F)cnn1-c1ccc(Cl)cc1 675063531 WKYSRWSDPVHFOI-UHFFFAOYSA-N 274.704 2.492 70 50 CEIA COc1ccc(CCCC(=O)N[C@H]2C[C@@H]3OCC[C@H]23)cc1 218041725 XRXPSJLVZWODAM-PMPSAXMXSA-N 289.375 2.312 70 50 CEIA Cc1nnc([C@H](C)NC(=O)c2ccc3cc[nH]c3c2)o1 218128387 VIQHAJRQQFNGFL-QMMMGPOBSA-N 270.292 2.350 70 50 CEIA Cc1c(C(=O)N[C@@H]2CCOC[C@H]2O)sc2ccccc12 218172292 HDKHBMHVJHFICA-VXGBXAGGSA-N 291.372 2.089 70 50 CEIA O=C(N[C@H]1COC2(CCCC2)C1)c1ccc2c(c1)OCO2 218373441 IXNZZAQFXCPGAZ-GFCCVEGCSA-N 289.331 2.247 70 50 CEIA Cc1cccc2oc(CNC(=O)[C@H]3CCC[C@H](O)C3)nc12 218515579 CULATALZWLAIHR-RYUDHWBXSA-N 288.347 2.304 70 50 CEIA Cc1noc2nc3c(c(C(=O)NCC(C)C)c12)CCC3 218149829 MXXBHAYIGTUUEF-UHFFFAOYSA-N 273.336 2.406 70 50 CEIA COc1coc(C(=O)Nc2cccc3c2ccn3C)cc1=O 218594880 YJMKTPCMGPAHEI-UHFFFAOYSA-N 298.298 2.392 70 50 CEIA COc1cccc(-c2ccc(C(=O)NCCCN)cc2)c1 218656176 WVAZYFBXCRLBAF-UHFFFAOYSA-N 284.359 2.441 70 50 CEIA CC1(C)CC(=O)c2ccc(OS(=O)(=O)F)cc2O1 1875374348 LNGMUZFVJFDCIJ-UHFFFAOYSA-N 274.269 2.024 70 50 CEIA Cc1sc(Cl)nc1C(=O)NCc1ccccn1 218186611 BZLOGDIHGXVQEZ-UHFFFAOYSA-N 267.741 2.430 70 50 CEIA Cc1n[nH]c(C)c1[C@H](C)NC(=O)C(=O)c1ccccc1 217144366 KUILYMCIWLNQCV-VIFPVBQESA-N 271.320 2.087 70 50 CEIA O=S(=O)(Cl)c1cnc(Cl)c(Br)c1 72399504 TURGMVYIESHZBE-UHFFFAOYSA-N 290.953 2.425 70 50 CEIA in-vitro CC1(C)OC(=O)C[C@H]1C(=O)NCCC1=CCCCC1 218122477 LKKWQNMKWQOOTD-LBPRGKRZSA-N 265.353 2.335 70 50 CEIA biogenic Cc1nccc(NC(=O)N[C@H](C)CCCO)c1Cl 159525216 ORGNOVLYINMMEZ-MRVPVSSYSA-N 271.748 2.326 70 50 CEIA C[Si](C)(C)C#Cc1cc(N)ccc1S(=O)(=O)F 1501018234 LAFAMHANYOALCO-UHFFFAOYSA-N 271.389 2.156 70 50 CEIA COC(=O)c1cc(S(=O)(=O)Cl)ccc1Cl 59261922 OCXSMSBPMSQANO-UHFFFAOYSA-N 269.105 2.054 70 50 CEIA Cc1ccc(C)n1CC(=O)NCc1nc2ccccc2[nH]1 218227694 IQROKACHAXCKIX-UHFFFAOYSA-N 282.347 2.298 70 50 CEIA Cc1ccc(S(=O)(=O)n2cccc2[B-](F)(F)F)cc1 170167711 PMKHUXFAEPOKSA-UHFFFAOYSA-N 288.079 2.088 70 50 CEIA O=S(=O)(F)CCN(Cc1cccs1)CC(F)F 1875382781 REHYEXKRTQYTIG-UHFFFAOYSA-N 287.328 2.115 70 50 CEIA Cn1nccc1C1CCN(CCc2ccncc2)CC1 160650709 KADWSZKUHOREOK-UHFFFAOYSA-N 270.380 2.237 70 50 CEIA O=S(=O)(F)Oc1cc(F)cc(-c2cccnc2)c1 1875374424 PIKPNWBGNZHSTB-UHFFFAOYSA-N 271.244 2.481 70 50 CEIA O=C(NCC1(N2CCCCC2)CCCC1)c1ccnnc1 217087641 LFQCCPYZWJQGBF-UHFFFAOYSA-N 288.395 2.005 70 50 CEIA CCc1cc(C(=O)N2CCC[C@H]2CN)sc1C 160125551 MNCROMUTMFRGTF-NSHDSACASA-N 252.383 2.182 70 50 CEIA O=C(CC1(n2cccc2)CCOCC1)Nc1cccnc1 218365470 ODZISSAMRSILGE-UHFFFAOYSA-N 285.347 2.418 70 50 CEIA CNc1nc(C(=O)N(C)[C@@H](C)c2ccon2)cs1 216966263 OIQYTQWRKBYRRD-ZETCQYMHSA-N 266.326 2.006 70 50 CEIA COC(=O)[C@H](C)N(C[B-](F)(F)F)C(=O)OC(C)(C)C 299804035 SXGBGTCIFOXVDT-ZETCQYMHSA-N 284.063 2.172 70 50 CEIA O=S(=O)(F)Oc1ccc(-c2ncc3n2CCCC3)cc1 1875368485 UUTMRAPNIAOZBI-UHFFFAOYSA-N 296.323 2.480 70 50 CEIA COCc1cc(CNC(=O)c2ccc3c(c2)CCCC3)n[nH]1 218187269 SKHIQBUJGZTYKO-UHFFFAOYSA-N 299.374 2.365 70 50 CEIA Cc1cc(CNC(=O)[C@H]2CCCCO2)ccc1F 160428281 BKWMBJUSBBBKKC-CYBMUJFWSA-N 251.301 2.319 70 50 CEIA Cc1cccc(C(=O)N2CCCn3nc(CO)cc3C2)c1C 217345794 VUTOCAZSOCUJRC-UHFFFAOYSA-N 299.374 2.038 70 50 CEIA O=C([C@H]1C[C@@H]1c1c(F)cccc1Cl)N1CCNCC1 159438502 QSCRBOBHISYGGG-UWVGGRQHSA-N 282.746 2.014 70 50 CEIA CCOCCn1c(=N)sc2cc(OC)ccc21 217429257 XRMPDAIMCIWINX-UHFFFAOYSA-N 252.339 2.227 70 50 CEIA C[C@@H](c1ccncn1)N(C)C(=O)c1ccc(N(C)C)cc1 218584288 HYPDLDARRPRAJE-LBPRGKRZSA-N 284.363 2.376 70 50 CEIA O=C1CCCCc2ccc(OS(=O)(=O)F)cc21 1875374222 GDJAMIZFMVXXBR-UHFFFAOYSA-N 258.270 2.189 70 50 CEIA CNC[C@H]1CCCN1C(=O)c1cc(C)sc1C 161225221 UYYTYLRIXKDLDO-LLVKDONJSA-N 252.383 2.189 70 50 CEIA C[C@H](Cc1cccnc1)NC(=O)CSc1ccncc1 217854376 FJRYMIDUQKELOE-GFCCVEGCSA-N 287.388 2.316 70 50 CEIA CO[C@H](CS(=O)(=O)Cl)c1ccc(F)cc1 257870733 DLJARSQDOLJBOS-SECBINFHSA-N 252.694 2.082 70 50 CEIA CC[C@@H](c1ccccc1OC)N(C)S(=O)(=O)F 1875373694 KWMQZNFXXLRHIO-JTQLQIEISA-N 261.318 2.292 70 50 CEIA O=S(=O)(F)Oc1cccc(C2CCOCC2)c1 1875375883 RRNUWMOADRZFJF-UHFFFAOYSA-N 260.286 2.174 70 50 CEIA Cc1cc(CC(=O)N2CCC[C@H]2c2ccccn2)on1 216922376 XIMFGVJSAHXEKA-AWEZNQCLSA-N 271.320 2.284 70 50 CEIA COC(=O)[C@H](C)NC(=O)CCn1ccc2cc(C)ccc21 218208707 BWUBNUPVBWFBGF-LBPRGKRZSA-N 288.347 2.018 70 50 CEIA COc1ccnc(CNC(=O)CCC(F)(F)F)c1 217137809 GJVUOUSXGGIZCO-UHFFFAOYSA-N 262.231 2.049 70 50 CEIA CC[C@H](NC(=O)c1ccc(Cl)cc1O)[C@H]1C[C@H](O)C1 218154253 ANLINYDKCGHBQO-XRNSZHNASA-N 283.755 2.325 70 50 CEIA CCc1ccccc1C(=O)N1CCC(C(=O)N(C)C)CC1 160637343 QNEHYJIHRURKND-UHFFFAOYSA-N 288.391 2.189 70 50 CEIA CC[C@H](N)C(=O)N1C[C@@H](c2ccccc2C)C[C@@H]1C 161293966 RMHVRTBOWQQXIN-YDHLFZDLSA-N 260.381 2.437 70 50 CEIA CCc1ccc(C(=O)NC[C@@H]2CCCN2C(C)C)[nH]1 218758556 IRDHSNTYOIWZEX-ZDUSSCGKSA-N 263.385 2.180 70 50 CEIA CC(C)CN(CCS(=O)(=O)F)[C@@H](C)c1cccnc1 1875382765 PMEXHAPHAOJUHQ-LBPRGKRZSA-N 288.388 2.400 70 50 CEIA Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)C1CCNCC1 160773985 BJVPKYDKLMKZMJ-LBPRGKRZSA-N 274.364 2.109 70 50 CEIA CC(=O)N1CC(Nc2cccc3c(O)cccc23)=CC1=O 218548322 ALRDOPBTSCIYJA-UHFFFAOYSA-N 282.299 2.230 70 50 CEIA O=[N+]([O-])c1ccc(C[C@H](Cl)S(=O)(=O)F)cc1 100816950 XOTYFWAIWHMRDC-MRVPVSSYSA-N 267.665 2.002 70 50 CEIA Cc1cc(C)n(C[C@H](C)NC(=O)Cc2ccsc2)n1 218204117 GGHFDNXRFPVBFD-NSHDSACASA-N 277.393 2.309 70 50 CEIA O=C(CCc1ccc(S(=O)(=O)F)cc1)NC1CCCC1 685943997 UCAQRDKCPKEVEO-UHFFFAOYSA-N 299.367 2.336 70 50 CEIA CC(C)Cc1ccc(CN2CCN(C)[C@@H](CO)C2)s1 216999844 AIYDSVSPFKUBML-CYBMUJFWSA-N 282.453 2.055 70 50 CEIA CC[C@@H](NS(=O)(=O)c1cc(C)cc(C)c1)C1CC(O)C1 218150099 CACLBTMEAHOKGG-SSDMNJCBSA-N 297.420 2.131 70 50 CEIA CC(C)OC(=O)CCCNC(=O)N1CCC[C@@H](C)C1 160186271 JAHCHMCGFNSMMH-GFCCVEGCSA-N 270.373 2.160 70 50 CEIA O=S(=O)(Cl)Cc1ccc(OC(F)F)cc1F 263624566 RQDZJMJQYIQVDS-UHFFFAOYSA-N 274.647 2.496 70 50 CEIA COc1ccccc1C[C@H](C)CC(=O)N1CCC[C@@H]1CN 160146086 DWMFQZLYZKELJG-DZGCQCFKSA-N 290.407 2.214 70 50 CEIA COC(=O)Cc1ccc2cc(OS(=O)(=O)F)ccc2c1 1875374244 GXLHPNGCTFWLHX-UHFFFAOYSA-N 298.291 2.148 70 50 CEIA CC(C)C[C@@H](O)C(=O)NCc1cc2ccccc2[nH]1 217743946 DUGLKNQGWQOQIQ-CQSZACIVSA-N 260.337 2.191 70 50 CEIA Cc1cc(C)c(CNC(=O)[C@H](C)n2ccnc2C)cn1 218679497 MAJDNDKDUZECFF-LBPRGKRZSA-N 272.352 2.081 70 50 CEIA CCn1cnc(-c2ccc(OS(=O)(=O)F)cc2)c1 1875368525 YNUULYQRUNKXOQ-UHFFFAOYSA-N 270.285 2.163 70 50 CEIA COCCc1ccc(OS(=O)(=O)F)c(Cl)c1 1875389881 FBXOWGPXFYLSQQ-UHFFFAOYSA-N 268.693 2.122 70 50 CEIA C[C@H](CC#N)N(CCS(=O)(=O)F)Cc1ccccc1 1875382610 IYWLHUKBRUGIJF-GFCCVEGCSA-N 284.356 2.090 70 50 CEIA COC[C@H]1CCN(C(=O)COc2cccc(C)c2C)C1 218565565 VDBGYPSNCYUDOH-AWEZNQCLSA-N 277.364 2.177 70 50 CEIA CC(=O)Nc1ccc(SCc2nnc(N)s2)cc1 159634005 LXUDYPZBJILWNR-UHFFFAOYSA-N 280.378 2.371 70 50 CEIA O=S(=O)(F)c1cc(Br)ccc1F 238857017 XSFNFGDKTSJZCW-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA Cc1cnccc1CN(C)C(=O)CCCn1cccn1 218106440 RHPRMUBNYIKEPJ-UHFFFAOYSA-N 272.352 2.025 70 50 CEIA Cc1ccc(CCNC(=O)N2CCCC[C@H]2CCO)cc1 217307924 LUMPQLXGISPOFE-INIZCTEOSA-N 290.407 2.484 70 50 CEIA Cc1cc(C(=O)N2CCC[C@@H](c3ccncn3)C2)c(C)n1C 218246139 ROQATYQOZSDFQB-CQSZACIVSA-N 298.390 2.452 70 50 CEIA C[SiH](c1ccccc1)c1ccc(Br)cc1 169817046 HFUSHGUFLMELMY-UHFFFAOYSA-N 277.237 2.420 70 50 CEIA O=S(=O)(Oc1cccc2cccnc12)C(F)(F)F 97953844 YUWOECMFUBVGSE-UHFFFAOYSA-N 277.223 2.463 70 50 CEIA COc1ccc(S(=O)(=O)Cl)cc1Br 100000498 LTVLATJRJIBHDR-UHFFFAOYSA-N 285.546 2.385 70 50 CEIA in-vitro O=C(c1cnc[nH]1)N1CCCC[C@@H]1c1ccccn1 217007811 RYULSDWZBMAJDV-CYBMUJFWSA-N 256.309 2.172 70 50 CEIA C[C@@H]1C[C@@H](c2ccccc2F)N(C(=O)CCN)C1 161042856 NEAUPWXHMURANB-MFKMUULPSA-N 250.317 2.084 70 50 CEIA COc1cc(C(=O)N[C@@H]2C[C@@H]3OCC[C@@H]32)nc2ccccc12 217060697 ZANMPNJHQGDSHU-KFNAQCHYSA-N 298.342 2.151 70 50 CEIA Cc1ccc(CN(C)C(=O)CCN2CCCCCC2=O)o1 218759932 UHYZESIHKZNLCT-UHFFFAOYSA-N 292.379 2.339 70 50 CEIA CN(Cc1ccon1)C(=O)[C@@H]1CCCN1Cc1ccccc1 218058664 HXOVTSRVSHSAGM-INIZCTEOSA-N 299.374 2.298 70 50 CEIA O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1 32098819 COZWQPZDKVIVFS-UHFFFAOYSA-N 256.066 2.176 70 50 CEIA in-vitro O=S(=O)(Cl)c1ccc(-c2nnc(C3CC3)o2)o1 100104882 RSNQWUGGVALTJK-UHFFFAOYSA-N 274.685 2.135 70 50 CEIA in-vitro Cc1n[nH]c(C(C)C)c1C(=O)N[C@H]1c2ccccc2C[C@H]1O 159843752 FKXHEDIFFUAFKE-CJNGLKHVSA-N 299.374 2.230 70 50 CEIA O=S(=O)(F)Oc1ccc(OC(F)F)cc1F 1875390048 OCDWAYFYEHTPQJ-UHFFFAOYSA-N 260.164 2.020 70 50 CEIA O=C(N1CCC[C@H]1c1ccccn1)C1(Cn2ccnc2)CC1 218161022 JCXDJLBDBFOAPM-HNNXBMFYSA-N 296.374 2.422 70 50 CEIA O=S(=O)(F)N1CCc2cc(OCC3CCC3)ccc2C1 1875373997 XFKWNTQHTMHVEU-UHFFFAOYSA-N 299.367 2.438 70 50 CEIA Cc1ccc(CCNC(=O)CCN2CCCC2)s1 218127692 FTILMDWQKFBBII-UHFFFAOYSA-N 266.410 2.201 70 50 CEIA C[C@@H](N)C(=O)N1CCS[C@H](C)[C@H]1c1ccccc1 161183813 WDFLAGBGGBCVFL-WZRBSPASSA-N 264.394 2.039 70 50 CEIA O=C(O)c1cc(F)cc(S(=O)(=O)Cl)c1Cl 100517858 DXPXTGIHDYFKAB-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA O=S(=O)(Cl)Cc1cc(-c2ccccc2)no1 59530744 CZHZDZJJGXDCFE-UHFFFAOYSA-N 257.698 2.410 70 50 CEIA in-vitro O=C(O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1 100517834 JEXDRGZPMXSFGP-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA Cc1nnc(SCCNC(=O)C[C@H]2C=CCC2)s1 218433927 WKHLNWNNWGJDCX-JTQLQIEISA-N 283.422 2.411 70 50 CEIA C[C@H](NC(=O)c1cnc[nH]1)c1cnn(-c2ccccc2)c1 217186042 QZHUNRXJFPZYHH-NSHDSACASA-N 281.319 2.086 70 50 CEIA C[C@@H]1CN(c2ccc3nnc(C(F)F)n3n2)CC(C)(C)O1 160493050 UBTYYAMYOLRHEW-MRVPVSSYSA-N 297.309 2.066 70 50 CEIA Cc1cccc(NC[C@@H]2CCN(Cc3cnn(C)c3)C2)n1 160914864 GQLUAPDCEWGXDY-AWEZNQCLSA-N 285.395 2.058 70 50 CEIA O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)F 238853999 MAULGJXGALOPIJ-UHFFFAOYSA-N 284.062 2.016 70 50 CEIA O=S(=O)(F)Cc1cccc(Br)c1 259515779 UYBLVJSLWZXGIZ-UHFFFAOYSA-N 253.092 2.248 70 50 CEIA CN(CC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21)Cc1cccnc1 216985418 ZHVBIXFIIDJWPE-JYJNAYRXSA-N 287.407 2.208 70 50 CEIA O=C(O)c1cc(Br)cc(S(=O)(=O)Cl)c1 100428961 IMAIAELPYHNWME-UHFFFAOYSA-N 299.529 2.075 70 50 CEIA in-vitro Cc1cc(CNC(=O)[C@@H]2CC[C@H](N)C2)c(C(F)(F)F)o1 216819712 NWSRVEAZSZZQLZ-SCZZXKLOSA-N 290.285 2.350 70 50 CEIA CCCCOCC(=O)N1CCN(C)[C@H](c2ccccc2)C1 217433208 YYZSHDCPFNHOJI-INIZCTEOSA-N 290.407 2.318 70 50 CEIA Cc1cc(Br)cc(S(=O)(=O)F)c1 238855480 SAKXNBAVCFOOBW-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA C1=C[C@@H]2Oc3ccccc3[SiH](c3ccccc3)[C@@H]2C=C1 230096018 WAROJXYLQDBJHR-DAPIJDQBSA-N 276.411 2.285 70 50 CEIA COCCC(=O)N(C)Cc1cnc2ccccc2c1 218281439 XCNUPLJOKIPRMI-UHFFFAOYSA-N 258.321 2.230 70 50 CEIA CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1cc(N)[nH]n1 217475472 MPIHAPSGNKYPMZ-KRWDZBQOSA-N 298.390 2.432 70 50 CEIA O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cnc[nH]1 216937922 LLDLAXXZOZACEW-INIZCTEOSA-N 298.390 2.367 70 50 CEIA CCOC(=O)C[C@@H](C)NC(=O)[C@@H](C)OCc1ccccc1 160375511 CNUCNVRFYRXMGQ-CHWSQXEVSA-N 293.363 2.050 70 50 CEIA CC(=O)c1ccc2c(c1O)[C@H](c1ccncc1)CC(=O)O2 217896789 LIBOUOVLGDWNEY-LBPRGKRZSA-N 283.283 2.431 70 50 CEIA biogenic O=C(CC1(n2cccc2)CCOCC1)NCc1ccccn1 218353191 PRBXKHIGUKFNID-UHFFFAOYSA-N 299.374 2.095 70 50 CEIA CC[C@@H](NC(=O)c1c(C)noc1C)c1nc(C)c[nH]1 217194142 RLYKPMPCTKCPCG-SNVBAGLBSA-N 262.313 2.204 70 50 CEIA Cc1ccccc1CCNc1cc(C2CC(N)C2)nc(N)n1 218749865 QGVREYPZTIVHSI-UHFFFAOYSA-N 297.406 2.227 70 50 CEIA NC[C@H]1CCCN1C(=O)Cc1cccc(C(F)(F)F)c1 160335396 GLKQPXCLPXBISH-GFCCVEGCSA-N 286.297 2.198 70 50 CEIA CC[C@H](NC(=O)c1c(C)noc1C)c1nc(C)c[nH]1 217194150 RLYKPMPCTKCPCG-JTQLQIEISA-N 262.313 2.204 70 50 CEIA CCN(CC)Cc1cc(OC)ccc1OS(=O)(=O)F 1875374411 OTXDQENDNREASO-UHFFFAOYSA-N 291.344 2.130 70 50 CEIA C[C@H]1Cc2cc(F)ccc2[C@@H](C)N1S(=O)(=O)F 1875374754 DFRKHVFUISWBII-JGVFFNPUSA-N 261.293 2.348 70 50 CEIA Cc1ccc(Br)cc1S(=O)(=O)F 606292300 VNOQIUNFKBJTEN-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA CCc1ccc(NC(C)=O)c(S(=O)(=O)Cl)c1 98047008 KUXZLAXOUBDPOK-UHFFFAOYSA-N 261.730 2.135 70 50 CEIA O=S(=O)(F)Oc1ccc(Cc2cccnc2)cc1 1875374115 BBVQSHCMJAHETR-UHFFFAOYSA-N 267.281 2.266 70 50 CEIA Cn1cnnc1CN1CCC[C@H](c2nc3ccccc3o2)C1 160776929 IKECCWVCKRZRGR-LBPRGKRZSA-N 297.362 2.336 70 50 CEIA CC(=O)c1ccc(N2CCCC2)cc1OS(=O)(=O)F 1875374319 KGIBEEJDOKBLGT-UHFFFAOYSA-N 287.312 2.083 70 50 CEIA O=S(=O)(F)Oc1ccccc1-c1nccs1 1875389925 OYVRZMHSTOJQBQ-UHFFFAOYSA-N 259.283 2.403 70 50 CEIA O=[N+]([O-])c1cccc2c(S(=O)(=O)F)cccc12 100817877 YXFCEYJBLGYFQO-UHFFFAOYSA-N 255.226 2.406 70 50 CEIA COCc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCO2)o1 161346370 RGMRCDQNSXQLGM-OCCSQVGLSA-N 279.336 2.269 70 50 CEIA COc1ccccc1[C@H]1CC(=O)Oc2cc(C)oc(=O)c21 217968302 XKHNZCIIAYZFOU-LLVKDONJSA-N 286.283 2.398 70 50 CEIA biogenic Cc1ccc(Br)c(S(=O)(=O)F)c1 146995129 OEUGNZLFOVSLCR-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA N#Cc1ccc(Br)cc1S(=O)(=O)Cl 161746402 BPGQSAVORPJKIJ-UHFFFAOYSA-N 280.530 2.248 70 50 CEIA in-vitro Cc1nn(C)c(C)c1NC(=O)c1n[nH]c2c1CCCCC2 218494656 PKWHNYXOOGOOAJ-UHFFFAOYSA-N 287.367 2.281 70 50 CEIA Cc1noc(C)c1CCS(=O)(=O)C1CCCC1 159992879 JCEGLOUPGIXRKM-UHFFFAOYSA-N 257.355 2.191 70 50 CEIA O=S(=O)(Cl)c1cc2nc(Cl)ncc2s1 390822238 ZXHOBDIJCWMNEE-UHFFFAOYSA-N 269.134 2.272 70 50 CEIA CCC[C@H]1CN(C(=O)NCc2c(C)noc2C)CCO1 160573468 WGKREGUHETVJDJ-LBPRGKRZSA-N 281.356 2.002 70 50 CEIA Cc1ccc(S(=O)(=O)F)c(Br)c1 238853925 LRIHRFIBIHZZQU-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA N#Cc1ccc2ccccc2c1OS(=O)(=O)F 1875374178 DKZQFKAFGOVAHL-UHFFFAOYSA-N 251.238 2.305 70 50 CEIA CNC[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F 161237630 BJMGHFICLHYBJE-SCRDCRAPSA-N 294.345 2.279 70 50 CEIA O=[N+]([O-])c1ccc(C[C@@H](Cl)S(=O)(=O)F)cc1 100816952 XOTYFWAIWHMRDC-QMMMGPOBSA-N 267.665 2.002 70 50 CEIA COc1cc(C(=O)NCCC[C@@H]2CCOC2)ccc1F 218376608 BLIWEBMNVMXUGF-LLVKDONJSA-N 281.327 2.381 70 50 CEIA Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)F 675064384 HPYDMSAAGOCUMQ-UHFFFAOYSA-N 268.313 2.206 70 50 CEIA CO[C@@H](CS(=O)(=O)Cl)c1ccc(F)cc1 257870735 DLJARSQDOLJBOS-VIFPVBQESA-N 252.694 2.082 70 50 CEIA CN(CCC[C@@H]1CCCO1)C(=O)Cc1cccnc1 218082716 HQCRWMRNOXDYKY-CQSZACIVSA-N 262.353 2.042 70 50 CEIA CCCCS(=O)(=O)N[C@H](CC)c1nccs1 159987383 JORLMIHJJUKITO-SECBINFHSA-N 262.400 2.314 70 50 CEIA CCn1ncc(CNC(=O)C[C@@H]2C[C@@H]3C=C[C@H]2C3)c1C 218248442 IRLLYAONAZNBRI-RDBSUJKOSA-N 273.380 2.430 70 50 CEIA Cc1ccc([C@@H](C)NC(=O)C(=O)c2ccco2)cn1 218161825 ONBKYFIJCZAPSY-SNVBAGLBSA-N 258.277 2.043 70 50 CEIA O=S(=O)(F)CCSc1nc2ccccc2o1 97994460 FAZRZRBKXAACNE-UHFFFAOYSA-N 261.299 2.219 70 50 CEIA O=S(=O)(F)Oc1ccc(-c2ccncc2)cc1 1875374459 RDXXEILPEDTDGJ-UHFFFAOYSA-N 253.254 2.342 70 50 CEIA O=C(Cc1ccccn1)NCc1nc2c(s1)CCCC2 217897741 XUQIYJPTVMNNQY-UHFFFAOYSA-N 287.388 2.276 70 50 CEIA O=S(=O)(Cl)C[C@]1(c2ccccc2)CCCO1 1535345494 NYEVMVHDWNNEBO-NSHDSACASA-N 260.742 2.261 70 50 CEIA N[C@@H]1CCN(C(=O)[C@H]2C[C@H]2c2c(F)cccc2Cl)C1 160308563 ICYHPEORCQIFML-BBBLOLIVSA-N 282.746 2.142 70 50 CEIA COc1ccc(F)cc1C(=O)N1CC[C@@H](C(C)(C)O)C1 218755545 MVZLQOHYOCNGMV-SNVBAGLBSA-N 281.327 2.067 70 50 CEIA O=[N+]([O-])c1cc(S(=O)(=O)Cl)sc1Cl 95708105 SGHAHFHTASPNKN-UHFFFAOYSA-N 262.095 2.237 70 50 CEIA in-vitro O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)F 1875375382 BGFJYIQYOHELPQ-UHFFFAOYSA-N 296.275 2.499 70 50 CEIA Cc1nc(NCCCc2ccncc2)cc(C2CC(O)C2)n1 218390667 ZXMIIIAEQLCPKB-UHFFFAOYSA-N 298.390 2.463 70 50 CEIA O=S(=O)(F)Oc1cccc(OCC(F)(F)F)c1 1875390043 NIXABCHDWWCSPH-UHFFFAOYSA-N 274.191 2.221 70 50 CEIA O=C([C@H]1CCCO1)N1CCC2(CC1)CNc1ccccc12 217078631 BDICLYOPCKSHFB-OAHLLOKOSA-N 286.375 2.151 70 50 CEIA CN(CCC[C@H]1CCCO1)C(=O)Cc1cccnc1 218082793 HQCRWMRNOXDYKY-AWEZNQCLSA-N 262.353 2.042 70 50 CEIA C[C@H](c1ccon1)N(C)C(=O)c1cnc2ccccc2n1 216947510 IOONADHHERBGDS-SNVBAGLBSA-N 282.303 2.451 70 50 CEIA CNc1nc(C(=O)N[C@@H](C)c2csc(C)n2)cs1 217007673 HDDUYGBGVIOSNH-LURJTMIESA-N 282.394 2.441 70 50 CEIA O=S(=O)(Oc1cccc2ocnc12)C(F)(F)F 146835610 BDTFQCQFHHAMHW-UHFFFAOYSA-N 267.184 2.056 70 50 CEIA CC(C)c1ccc2c(c1)CCN(S(=O)(=O)F)C2 1875373528 DRADDIKXFIFKSU-UHFFFAOYSA-N 257.330 2.382 70 50 CEIA O=[N+]([O-])c1cccc(S(=O)(=O)Cl)c1Cl 114950588 XVHPRYPYHDUEAH-UHFFFAOYSA-N 256.066 2.176 70 50 CEIA CC(C)(C)OC(=O)N1CCO[C@@H](CCBr)C1 117529888 GAQFXOIDFLTGPV-VIFPVBQESA-N 294.189 2.407 70 50 CEIA Cc1ccc(CCNC(=O)N2CCCC[C@@H]2CCO)cc1 217307923 LUMPQLXGISPOFE-MRXNPFEDSA-N 290.407 2.484 70 50 CEIA O=S(=O)(Oc1ccc2ncccc2c1)C(F)(F)F 59105657 TVYXNKUMLWUQPV-UHFFFAOYSA-N 277.223 2.463 70 50 CEIA CSCCC(=O)NCCCn1nc(C)c(C)c1C 218517987 FGJBTYHLDHLSNH-UHFFFAOYSA-N 269.414 2.068 70 50 CEIA CCC[C@@H]1CN(C(=O)NCc2c(C)noc2C)CCO1 160573357 WGKREGUHETVJDJ-GFCCVEGCSA-N 281.356 2.002 70 50 CEIA COc1coc(C(=O)NC2CCCCCCC2)cc1=O 218561644 CDPBIBJPPXPHJP-UHFFFAOYSA-N 279.336 2.491 70 50 CEIA Cc1noc(-c2ccc(S(=O)(=O)Cl)o2)c1C 100104751 ZDQKUWGNGCITNF-UHFFFAOYSA-N 261.686 2.479 70 50 CEIA in-vitro O=C(NCC1(c2ccccc2)CCOCC1)c1cnco1 218583998 CSBVXQGYFIHTCW-UHFFFAOYSA-N 286.331 2.153 70 50 CEIA Cc1cc(CNC(=O)[C@@H]2CCCCO2)ccc1F 160428155 BKWMBJUSBBBKKC-ZDUSSCGKSA-N 251.301 2.319 70 50 CEIA CC[C@H](NC(=O)CCc1cccnc1)c1ccnn1C 218143832 LPUMQMMMQFDVOC-ZDUSSCGKSA-N 272.352 2.015 70 50 CEIA CCc1nnc(CNC(=O)CCC(F)(F)F)s1 218283856 RURWJMCPBGXSAE-UHFFFAOYSA-N 267.276 2.059 70 50 CEIA O=S(=O)(Cl)c1c(Cl)ccc2nsnc12 100021051 JLRRVYGVTOFMCM-UHFFFAOYSA-N 269.134 2.272 70 50 CEIA in-vitro CC[C@@H](NC(=O)c1ccc(OC)cc1C)C1CC(O)C1 218547391 PTOFDWNZQGGCBU-KOHJWAIASA-N 277.364 2.283 70 50 CEIA CSCc1ccc(C(=O)NCCn2cnc(C)c2C)o1 217597619 FETAFZMGPVBPNQ-UHFFFAOYSA-N 293.392 2.386 70 50 CEIA O=S(=O)(F)N1CCc2ccc(C(F)(F)F)cc2C1 1875374974 MIANJDSYTLTWBE-UHFFFAOYSA-N 283.246 2.278 70 50 CEIA CCOc1ccc(C(=O)NCCc2scnc2C)o1 217086495 WJLUTMONMWGSFV-UHFFFAOYSA-N 280.349 2.416 70 50 CEIA N#Cc1ccc(OS(=O)(=O)F)c2ccccc12 1875374112 AZODRWHWHFXLQU-UHFFFAOYSA-N 251.238 2.305 70 50 CEIA Cc1c[nH]c(C(=O)N2CCC[C@@H]2c2nccs2)n1 217032391 DBVIEWXSCHZKJB-SECBINFHSA-N 262.338 2.152 70 50 CEIA CC(C)(C)c1cnc(S(=O)(=O)Cc2ccon2)s1 160377880 AQQRJBKYIJWRSL-UHFFFAOYSA-N 286.378 2.403 70 50 CEIA COc1ccc(S(=O)(=O)F)c(Br)c1 675064396 HRDQWDOARFITRG-UHFFFAOYSA-N 269.091 2.116 70 50 CEIA Cn1ccc(-c2cccc(S(=O)(=O)Cl)c2)n1 100005958 QGUULJKRHYTFTP-UHFFFAOYSA-N 256.714 2.015 70 50 CEIA O=C(CCCOc1ccccc1)N[C@@H]1C[C@@H]2OCC[C@@H]21 218368271 CXMQRDNFNPCPEI-KFWWJZLASA-N 275.348 2.139 70 50 CEIA CC[C@H](NC(=O)Cn1cnc(C)c1C)c1ccncc1 218022827 PDQASRZQXJSXLG-AWEZNQCLSA-N 272.352 2.162 70 50 CEIA Cc1cc(C)n(CCCN[C@@H]2CCN3CCC[C@@H]3C2)n1 159897864 SABXMRQJRIUHDE-HZPDHXFCSA-N 276.428 2.106 70 50 CEIA O=C(COc1cccc(Cl)c1)N[C@@H]1C[C@@H]2OCC[C@@H]21 217790386 ICBQWZJGPYEWDJ-UPJWGTAASA-N 281.739 2.012 70 50 CEIA Cc1noc([C@@H]2COCCN2Cc2cc(F)ccc2C)n1 161060803 CPHFYQTVXAWRLO-AWEZNQCLSA-N 291.326 2.399 70 50 CEIA O=C(Nc1cccc(S(=O)(=O)F)c1)C1(CF)CCC1 490538167 XJTVSDXEQXLTOJ-UHFFFAOYSA-N 289.303 2.423 70 50 CEIA O=S(=O)(F)c1c(F)cc(F)cc1Br 215883426 UYQJPKWCZMLUNP-UHFFFAOYSA-N 275.045 2.386 70 50 CEIA CC[C@@H](NC(=O)c1ccc(=O)[nH]c1)c1nc(C)c(C)s1 218195356 XQJFSWMUIQUHDZ-LLVKDONJSA-N 291.376 2.329 70 50 CEIA COc1ccccc1[C@@H]1CC(=O)Oc2cc(C)oc(=O)c21 217968219 XKHNZCIIAYZFOU-NSHDSACASA-N 286.283 2.398 70 50 CEIA biogenic CCc1ccc(-c2ccc(O)nn2)cc1S(=O)(=O)Cl 1848442369 NYMDQUSRUHBZOX-UHFFFAOYSA-N 298.751 2.339 70 50 CEIA Cn1ccc(NC(=O)c2cnc3ccc(F)cc3c2O)n1 218336708 BSTRJZQYTLVNLQ-UHFFFAOYSA-N 286.266 2.065 70 50 CEIA Cc1n[nH]c(C)c1CCCNC(=O)c1ncc(F)cc1F 218469941 DHOZQLAOLVSZGL-UHFFFAOYSA-N 294.305 2.062 70 50 CEIA COc1ccc(-c2ccno2)cc1S(=O)(=O)Cl 100104713 PPVDVJWXLYNXHH-UHFFFAOYSA-N 273.697 2.278 70 50 CEIA O=C(Cc1ccc(F)cc1Cl)NCc1ccc(O)nc1 161115086 PLZFLHWBKJSLCZ-UHFFFAOYSA-N 294.713 2.439 70 50 CEIA Cc1cc2c(c(=O)o1)[C@H](c1ccc(O)cc1)CC(=O)O2 218103974 GXYISIYTMCMEIR-NSHDSACASA-N 272.256 2.095 70 50 CEIA biogenic Cc1cccc(OS(=O)(=O)C(F)(F)F)c1F 97972251 UFIQHMGAZWBWJA-UHFFFAOYSA-N 258.192 2.363 70 50 CEIA in-vitro C[Si](C)(C)CCOC(=O)On1nnc2ccccc21 196241008 BJUJSLXVBATBSB-UHFFFAOYSA-N 279.372 2.335 70 50 CEIA in-vitro CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(O)nc2ccccc12 217656167 QRFWKMKURGHEBB-QMTHXVAHSA-N 288.347 2.077 70 50 CEIA biogenic O=S(=O)(F)Oc1ccc([C@H]2CC2(F)F)cc1 1875389983 CARUGMPATMLWRD-MRVPVSSYSA-N 252.213 2.402 70 50 CEIA Cn1cnnc1CN1CCC(Cc2ccccc2)CC1 160674333 UZDJMWABBKVXAP-UHFFFAOYSA-N 270.380 2.270 70 50 CEIA COc1cc(Br)ccc1S(=O)(=O)Cl 100025855 QPPCLNMOYHCXMS-UHFFFAOYSA-N 285.546 2.385 70 50 CEIA in-vitro COC(=O)Nc1ccc(S(=O)(=O)Cl)cc1Cl 129961783 SAMAJGYEQIWDDI-UHFFFAOYSA-N 284.120 2.446 70 50 CEIA Cc1cc(S(=O)(=O)F)ccc1Br 114671300 MFTYFZJCYYEADZ-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CSCN2)C1 161288070 HMIULWTWDUSKCS-GUTXKFCHSA-N 290.432 2.362 70 50 CEIA Cc1noc([C@H]2COCCN2Cc2cc(F)ccc2C)n1 161060691 CPHFYQTVXAWRLO-CQSZACIVSA-N 291.326 2.399 70 50 CEIA CN(CC1(CO)CCCC1)C(=O)c1ccc(F)c(O)c1 218084197 QMSWNNZEGDUMGI-UHFFFAOYSA-N 281.327 2.156 70 50 CEIA CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC 217965195 YBLVODFHHHLCKC-NHAGDIPZSA-N 263.385 2.150 70 50 CEIA c1ccc(CO[C@@H]2COCC[C@H]2Nc2nncs2)cc1 218055471 LCSGRVOUZOJADX-CHWSQXEVSA-N 291.376 2.324 70 50 CEIA COC(=O)C[C@@H](c1ccccc1)c1c(O)cc(C)oc1=O 218067587 ZWSIWHQVFBSRPN-LBPRGKRZSA-N 288.299 2.349 70 50 CEIA biogenic Cc1ccnc(Br)c1S(=O)(=O)Cl 135273357 YZFARFKRAAFEFD-UHFFFAOYSA-N 270.535 2.080 70 50 CEIA C[C@H](N)C(=O)N1C[C@H](C)C[C@@H]1c1ccccc1F 161042042 KCYHOHPIQRSNMS-GBIKHYSHSA-N 250.317 2.082 70 50 CEIA CC(C)CN(CCS(=O)(=O)F)[C@H](C)c1cccnc1 1875382764 PMEXHAPHAOJUHQ-GFCCVEGCSA-N 288.388 2.400 70 50 CEIA COC(=O)c1ccc2cc(S(=O)(=O)F)ccc2c1 1772718230 ZARVBSZTVNMAAL-UHFFFAOYSA-N 268.265 2.285 70 50 CEIA COc1cc(F)cc(CNC(=O)Nc2ncco2)c1 159819265 LWVSPNVRFKSCCH-UHFFFAOYSA-N 265.244 2.144 70 50 CEIA Cc1noc(C)c1[C@H]1CCCN1C(=O)C(=O)c1ccco1 218418639 KLBWHMAGJWOZLZ-LLVKDONJSA-N 288.303 2.431 70 50 CEIA O=S(=O)(F)CCSc1cnc2ccccc2n1 675063117 IWPLPTSYOQZGLI-UHFFFAOYSA-N 272.326 2.021 70 50 CEIA O=S(=O)(Cl)c1cc(Br)cnc1Cl 100579694 ZRVOONOBKHYCNV-UHFFFAOYSA-N 290.953 2.425 70 50 CEIA in-vitro O=[N+]([O-])c1ccc(OCCBr)cc1O 147334932 UWEMNBHGTJWBDZ-UHFFFAOYSA-N 262.059 2.074 70 50 CEIA Cc1ccc(C)n1CC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 217882913 YAVVJIWWSOMVQD-RDJZCZTQSA-N 290.407 2.259 70 50 CEIA biogenic COC[C@@H]1CCN(C(=O)c2ccccc2N2CCCC2)C1 218565666 NSNABKNWNUJAJZ-CQSZACIVSA-N 288.391 2.395 70 50 CEIA COc1cc2c(cc1OC)CN(Cc1csnn1)CC2 159781305 SVYCGPDELYZXCT-UHFFFAOYSA-N 291.376 2.114 70 50 CEIA CC[C@@H](NC(=O)c1ccc(Cl)cc1O)[C@H]1C[C@H](O)C1 218154178 ANLINYDKCGHBQO-UBHAPETDSA-N 283.755 2.325 70 50 CEIA CC(=O)Nc1cc(C)c(S(=O)(=O)Cl)cc1C 59681375 JHXCPQSHKJZIOG-UHFFFAOYSA-N 261.730 2.189 70 50 CEIA in-vitro Cc1ccc(S(=O)(=O)Cl)cc1C(=O)OC(C)C 114561801 VVNXCCKCBNTZEG-UHFFFAOYSA-N 276.741 2.488 70 50 CEIA in-vitro COC(=O)c1cc(S(=O)(=O)F)c(Cl)cc1Cl 238854301 NLKBATBJFCIZPI-UHFFFAOYSA-N 287.095 2.438 70 50 CEIA O=S(=O)(F)Oc1ccc(Oc2ccncc2)cc1 1875374270 HZRRGELJMBGTTG-UHFFFAOYSA-N 269.253 2.467 70 50 CEIA CCc1cc(NC(=O)[C@H]2COc3ccc(F)cc3C2)[nH]n1 161497825 AZXNEITUXWBCAD-SNVBAGLBSA-N 289.310 2.301 70 50 CEIA COc1ccc(F)cc1C(=O)N1CC[C@H](C(C)(C)O)C1 218755593 MVZLQOHYOCNGMV-JTQLQIEISA-N 281.327 2.067 70 50 CEIA CCCCOCC(=O)N1CCN(C)[C@@H](c2ccccc2)C1 217433123 YYZSHDCPFNHOJI-MRXNPFEDSA-N 290.407 2.318 70 50 CEIA O=C(Nc1ccc(CC(F)(F)F)cc1)[C@@H]1CSCN1 160296780 LNIWIEAQBGDIAE-JTQLQIEISA-N 290.310 2.392 70 50 CEIA Cc1cc(OC[C@H]2CCCO2)ccc1S(=O)(=O)F 675064742 RXBHRAAUHJGABZ-LLVKDONJSA-N 274.313 2.211 70 50 CEIA CC(C)(C)OC(=O)N1CCc2nc(N)sc2CC1 218685625 CIEFBAXZZCPNLH-UHFFFAOYSA-N 269.370 2.061 70 50 CEIA Cc1noc2nc3c(c(C(=O)NC(C)C)c12)CCC3 218143092 SSOLQNYMJSKXKF-UHFFFAOYSA-N 259.309 2.158 70 50 CEIA O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(Cl)c1 100022997 QWNVNPSFHISUID-UHFFFAOYSA-N 256.066 2.176 70 50 CEIA in-vitro COc1cc(OC)c(S(=O)(=O)Cl)cc1Cl 59681289 HXTZVKXMOKCJPE-UHFFFAOYSA-N 271.121 2.285 70 50 CEIA CCCc1cc(C(=O)NCCc2cn[nH]c2)cs1 217207492 LSLOEYSKIXJBOV-UHFFFAOYSA-N 263.366 2.396 70 50 CEIA N#Cc1cc(Br)ccc1S(=O)(=O)Cl 100468956 UKKDPMZQOAIVAD-UHFFFAOYSA-N 280.530 2.248 70 50 CEIA CCN1CC[C@@H](NC(=O)CSc2ccccc2C)C1 218465243 QRCGFYKPIGQZOG-CYBMUJFWSA-N 278.421 2.298 70 50 CEIA Cc1nccc(NC(=O)N(C)Cc2cnn(C)c2)c1Cl 159567702 KDXWOJDCQJOUIA-UHFFFAOYSA-N 293.758 2.441 70 50 CEIA COC(=O)c1ccc2ccccc2c1OS(=O)(=O)F 1875374479 SDSNDVJRACJIOL-UHFFFAOYSA-N 284.264 2.220 70 50 CEIA O=[N+]([O-])c1cc(S(=O)(=O)F)ccc1Br 238854502 OASJNHRLMWDBPA-UHFFFAOYSA-N 284.062 2.016 70 50 CEIA C[C@@H](NC(=O)Nc1ncco1)[C@H](O)c1ccc(F)cc1 159659204 LBLQLGINFGDRPX-KCJUWKMLSA-N 279.271 2.057 70 50 CEIA N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)Cl 169795014 JOXVQFFSJZELOY-UHFFFAOYSA-N 268.681 2.141 70 50 CEIA Cc1noc([C@@H]2COCCN2Cc2ccc(F)cc2F)n1 160862565 XOAAMYIJYNNDDY-ZDUSSCGKSA-N 295.289 2.230 70 50 CEIA O=S(=O)(OCCCC(F)(F)F)C(F)(F)F 100037310 RBNDTPRHAUMXNY-UHFFFAOYSA-N 260.155 2.195 70 50 CEIA COc1ccccc1[C@@H]1CCCN1C(=O)Cc1c[nH]cn1 216962956 OFYQUJGAAOKBFZ-AWEZNQCLSA-N 285.347 2.325 70 50 CEIA C[C@H](Cc1cnccn1)N(C)C(=O)Cc1ccsc1 218112967 KUZXUUXNZROIFY-LLVKDONJSA-N 275.377 2.170 70 50 CEIA C[C@H](N)C(=O)N1C[C@H](C)C[C@H]1c1ccccc1F 161042310 KCYHOHPIQRSNMS-NRUUGDAUSA-N 250.317 2.082 70 50 CEIA CNC[C@H]1CCCN1C(=O)/C=C/c1ccc(C)cc1 161247297 LWGNRTHTRSFWOM-BOLDSZDNSA-N 258.365 2.219 70 50 CEIA Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)Cl)o1 1775964867 IRILSCYPYLTPDF-UHFFFAOYSA-N 282.708 2.449 70 50 CEIA CCc1ccc(C(=O)N[C@@H](C)C2CCN(C)CC2)[nH]1 218354709 APDMITUKCIAVGY-NSHDSACASA-N 263.385 2.037 70 50 CEIA Nc1ccc(C(=O)N2CCC(c3ccncc3)CC2)cn1 217833597 YADWVAKNSYJCDA-UHFFFAOYSA-N 282.347 2.079 70 50 CEIA CN(Cc1ccc2ncccc2c1)C(=O)c1ccc(N)nc1 217708131 HYFVWQRMAYZHER-UHFFFAOYSA-N 292.342 2.484 70 50 CEIA CCOc1ccccc1/C=C/C(=O)N1CCC[C@H]1CNC 161265774 XAWBBZVQJXEPII-NKSUMMKUSA-N 288.391 2.309 70 50 CEIA O=C(Nc1ccc(S(=O)(=O)Cl)cc1)N1CCCC1 95696997 GJGLTLCCJKBRFF-UHFFFAOYSA-N 288.756 2.242 70 50 CEIA Cc1cc(=O)cc(C(=O)N2CCC(C(C)C)CC2)o1 218469837 PTBLWTFWHDERHK-UHFFFAOYSA-N 263.337 2.456 70 50 CEIA O=S(=O)(F)Oc1cccc(O[C@@H]2CCCCO2)c1 2325903862 WWSFOBZQXJAROJ-LLVKDONJSA-N 276.285 2.185 70 50 CEIA CSc1nc(C(=O)N2CCN(C)C(C)(C)C2)cs1 218562418 WGQBHIXBDADDSY-UHFFFAOYSA-N 285.438 2.031 70 50 CEIA CCCC[C@@H]1CCCN1C(=O)c1cc(CO)ccn1 218668006 RHPXMVJPJWVYQC-CYBMUJFWSA-N 262.353 2.369 70 50 CEIA COc1ccc(S(=O)(=O)F)c(NC(=O)C(C)(C)C)c1 675065523 IMDNSUFIAISTQS-UHFFFAOYSA-N 289.328 2.338 70 50 CEIA O=S(=O)(Cl)c1ccc(-c2ncccn2)cc1 100005890 BPLYUKDYQDTCTE-UHFFFAOYSA-N 254.698 2.071 70 50 CEIA O=C(O)c1ccc2cc(S(=O)(=O)Cl)ccc2c1 958527475 HVBSUVATHOPENK-UHFFFAOYSA-N 270.693 2.466 70 50 CEIA N[C@@H]1CCN(C(=O)CCc2cccc(Cl)c2Cl)C1 160317871 POJNNANUAXQYEK-SNVBAGLBSA-N 287.190 2.486 70 50 CEIA CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(F)(F)F 218584230 ZONGJNNSYPZTLQ-ZETCQYMHSA-N 285.262 2.395 70 50 CEIA O=C(O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F 98050239 YMIBTQKARVYVLX-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA COc1ccccc1CC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC 216921779 FEEZITLKNOWKSX-HALDLXJZSA-N 289.375 2.121 70 50 CEIA Cc1cccc2c1CCN2C(=O)[C@@H]1CCn2ccnc2C1 160985910 DCWNAOBJTMRTIA-CYBMUJFWSA-N 281.359 2.343 70 50 CEIA O=S(=O)(Cl)CC(F)(F)c1ccc(F)cc1 258055703 TUTBCVOTAHYLCR-UHFFFAOYSA-N 258.648 2.486 70 50 CEIA COc1cc(OC)nc(N[C@H]2CCc3ccccc3C2)n1 159784167 ARVYDHRCUYIKOZ-ZDUSSCGKSA-N 285.347 2.463 70 50 CEIA Cc1cc(OS(=O)(=O)C(F)(F)F)nc2c1CCC2 97971559 WFMHVJPGRIFIHY-UHFFFAOYSA-N 281.255 2.107 70 50 CEIA in-vitro CCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1C 159859887 MGHBASTXVIYNBO-UHFFFAOYSA-N 280.704 2.238 70 50 CEIA O=S(=O)(Cl)c1ccc2[nH]nc(Cl)c2c1 114408213 NECXTKOATDITAG-UHFFFAOYSA-N 251.094 2.144 70 50 CEIA CC(C)C[C@H](O)C(=O)NCc1cc2ccccc2[nH]1 217744029 DUGLKNQGWQOQIQ-AWEZNQCLSA-N 260.337 2.191 70 50 CEIA O=S(=O)(Cl)c1ccccc1Br 59796724 VFPWGZNNRSQPBT-UHFFFAOYSA-N 255.520 2.377 70 50 CEIA in-vitro C1=C[C@@H]2Oc3ccccc3[SiH](c3ccccc3)[C@H]2C=C1 169817369 WAROJXYLQDBJHR-RQFJBDDASA-N 276.411 2.285 70 50 CEIA O=C(c1cc(C2CC2)on1)N1CC[C@@]2(O)CCCC[C@H]2C1 160347625 QFEPJBGCKAFIPU-LRDDRELGSA-N 290.363 2.319 70 50 CEIA C[C@@H]1SCCN(C(=O)[C@@H](C)N)[C@@H]1c1ccccc1 161183931 WDFLAGBGGBCVFL-MDZLAQPJSA-N 264.394 2.039 70 50 CEIA CN(Cc1noc(C2CCC2)n1)C(=O)c1ccncc1 218310395 IMDNOPWJAHZEJP-UHFFFAOYSA-N 272.308 2.004 70 50 CEIA Cc1n[nH]c([C@H]2CCCN2C(=O)c2cc(C)oc2C)n1 217742620 SVIYPKZFWHBTOL-GFCCVEGCSA-N 274.324 2.300 70 50 CEIA O=S(=O)(Cl)Cc1cc(-c2cccs2)on1 725251936 BNSRZVTWTHHHDL-UHFFFAOYSA-N 263.727 2.472 70 50 CEIA C[Si@H](O[Si@@H](C)O[Si](C)(C)C)O[Si](C)(C)C 1857524428 LBPUHXCOWXUVCE-CHWSQXEVSA-N 282.637 2.407 70 50 CEIA COC(=O)c1cc(OS(=O)(=O)F)c2ccccc2c1 1875374394 NVTIBXQEPUWRCI-UHFFFAOYSA-N 284.264 2.220 70 50 CEIA O=C1C[C@@H](c2ccco2)c2cc3c(cc2O1)OCO3 217897265 HRSWRKCLMQWMAZ-SECBINFHSA-N 258.229 2.449 70 50 CEIA biogenic O=C(CC1(n2cccc2)CCOCC1)NCc1ccco1 218405347 DTRZPIGSTFOPRV-UHFFFAOYSA-N 288.347 2.293 70 50 CEIA COc1ccnc(CNC(=O)Cc2ccc(N(C)C)cc2)c1 217109825 BJZXNRCTUAIOAK-UHFFFAOYSA-N 299.374 2.015 70 50 CEIA O=S(=O)(F)Oc1cccc(-c2ccccn2)c1 1875374207 FQSQBLLXSCBYDR-UHFFFAOYSA-N 253.254 2.342 70 50 CEIA CN(Cc1cnccn1)C(=O)c1ccn(C(C)(C)C)c1 218608268 LDEGXWXCJFXEIU-UHFFFAOYSA-N 272.352 2.305 70 50 CEIA CC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)F)CC1 407986046 ZYDZLILDKNGKQU-SNVBAGLBSA-N 295.376 2.323 70 50 CEIA COc1ccc(OCCCS(=O)(=O)Cl)cc1 100166983 UFZBQBXKJZWBBV-UHFFFAOYSA-N 264.730 2.033 70 50 CEIA in-vitro Cc1n[nH]c(C)c1[C@@H](C)NC(=O)Cc1cccc(O)c1 217110136 NTLFXISSBBCGCA-SECBINFHSA-N 273.336 2.152 70 50 CEIA CN(Cc1cccc(O)c1)c1cc(C2CC(N)C2)ncn1 218399727 VPNGGIVZMNUMBI-UHFFFAOYSA-N 284.363 2.023 70 50 CEIA CCc1nn(C)c(Cl)c1CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC 217983649 XWBYZPJHYQOTNH-YABSGUDNSA-N 297.830 2.493 70 50 CEIA O=C(NCc1ccco1)c1cccc([B-](F)(F)F)c1 169746120 BTPUOGXRJZCYJV-UHFFFAOYSA-N 268.023 2.264 70 50 CEIA O=C(Cc1c[nH]cn1)N1CCCC[C@H]1c1ccccn1 217693663 KHXSMXWCPXMTER-AWEZNQCLSA-N 270.336 2.101 70 50 CEIA CC(C)c1ccc(C(=O)N(C)Cc2nccn2C)cn1 160201166 YBPQNNFVPMBJNM-UHFFFAOYSA-N 272.352 2.211 70 50 CEIA COc1cc(Br)cc(S(=O)(=O)Cl)c1 100486083 NTCPGLAJHCYHGG-UHFFFAOYSA-N 285.546 2.385 70 50 CEIA in-vitro O=C(N[C@H]1CCCN(Cc2cccnc2)C1)C1CCCC1 218383884 KJTAERNLBNNHHE-INIZCTEOSA-N 287.407 2.352 70 50 CEIA Cc1ccn2ncc(C(=O)N3[C@H](C)CC[C@H]3C)c2n1 161499072 FOYSMOWTPGTCMK-GHMZBOCLSA-N 258.325 2.051 70 50 CEIA O=S(=O)(F)c1c(F)cccc1Br 675063498 VMIIRJDHRYUPCU-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA O=S(=O)(F)Oc1ccc(Cc2ccccn2)cc1 1875374239 GRJQBWZSWGNNDK-UHFFFAOYSA-N 267.281 2.266 70 50 CEIA COC(=O)C[C@H](c1ccccc1)c1c(O)cc(C)oc1=O 218067514 ZWSIWHQVFBSRPN-GFCCVEGCSA-N 288.299 2.349 70 50 CEIA biogenic Cc1cc2c(c(=O)o1)[C@H](c1cccs1)CC(=O)O2 217946252 HWDQCHFAWKOXQB-QMMMGPOBSA-N 262.286 2.451 70 50 CEIA biogenic CSCC1CCN(c2cc(C3CC(N)C3)ncn2)CC1 218629889 CZHWYDCNNSSWSJ-UHFFFAOYSA-N 292.452 2.261 70 50 CEIA C[C@@H](NC(=O)c1cnc[nH]1)c1cnn(-c2ccccc2)c1 217186033 QZHUNRXJFPZYHH-LLVKDONJSA-N 281.319 2.086 70 50 CEIA CN(Cc1cc2cc(F)ccc2[nH]1)c1ncncn1 218058385 RLPNJEAMGDRIRR-UHFFFAOYSA-N 257.272 2.128 70 50 CEIA CCc1cc(C(=O)N2CCC[C@](C)(O)CC2)ccn1 218623537 XSUACBYQRIYWET-HNNXBMFYSA-N 262.353 2.021 70 50 CEIA COC(=O)c1cc2cc(S(=O)(=O)F)sc2s1 1775997263 YZUUGQZVDPQNMZ-UHFFFAOYSA-N 280.323 2.408 70 50 CEIA CCCC[C@H](NC(=O)c1cnc[nH]1)c1cccnc1 218402495 MKCYYSPGEDYJTB-LBPRGKRZSA-N 258.325 2.466 70 50 CEIA Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@@H]1CCCNC1 160774646 BBBGTOMQCXISPS-CHWSQXEVSA-N 274.364 2.109 70 50 CEIA C[SiH](O[SiH](C)O[Si](C)(C)C)O[Si](C)(C)C 169746914 LBPUHXCOWXUVCE-UHFFFAOYSA-N 282.637 2.407 70 50 CEIA in-vitro Nc1cc(Cc2ccccc2)ccc1OS(=O)(=O)F 1875390015 JLZLYZXRPQMRBZ-UHFFFAOYSA-N 281.308 2.453 70 50 CEIA O[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccc(F)c(F)c1F)C2 217473792 WJXQIRMUVROKHR-MSRIBSCDSA-N 271.282 2.307 70 50 CEIA CN(CC1CCOCC1)C(=O)[C@@H](O)c1cccc(Cl)c1 217143439 FNXAEDPOIIRJKA-AWEZNQCLSA-N 297.782 2.258 70 50 CEIA CC(C)OC(=O)CCCNC(=O)N1CCC[C@H](C)C1 160186399 JAHCHMCGFNSMMH-LBPRGKRZSA-N 270.373 2.160 70 50 CEIA Cc1noc([C@H]2COCCN2Cc2ccc(F)cc2F)n1 160862701 XOAAMYIJYNNDDY-CYBMUJFWSA-N 295.289 2.230 70 50 CEIA CCN1CC[C@H](NC(=O)CSc2ccccc2C)C1 218465322 QRCGFYKPIGQZOG-ZDUSSCGKSA-N 278.421 2.298 70 50 CEIA Cc1nccc(NC(=O)N2CC[C@H]([C@@H](C)O)C2)c1Cl 159867799 BKGQEVDSHCSRHM-ZJUUUORDSA-N 283.759 2.278 70 50 CEIA COc1ccc2c(S(=O)(=O)F)c(C#N)sc2c1 725344457 UPJYTSNNSWLGAZ-UHFFFAOYSA-N 271.294 2.440 70 50 CEIA c1nc(N2CC[C@@H]3NCCC[C@@H]3C2)c2sccc2n1 160807081 HYVTZVBQPJMQGB-MNOVXSKESA-N 274.393 2.270 70 50 CEIA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)Cc1ccc(O)c(F)c1 216987132 MSNZDJCYNXMFSK-MRVPVSSYSA-N 291.326 2.291 70 50 CEIA O=C(NCCCn1ccccc1=O)c1ccc2cc[nH]c2c1 217539606 SWVIXIXOMIVIPR-UHFFFAOYSA-N 295.342 2.150 70 50 CEIA C[C@H](c1ccon1)N(C)C(=O)c1n[nH]c2ccccc12 217187851 RSHWJNWMTUUWBJ-SECBINFHSA-N 270.292 2.384 70 50 CEIA O=S(=O)(F)Oc1cccc(Oc2ccccn2)c1 1875374301 JLCNKZAQWIMECB-UHFFFAOYSA-N 269.253 2.467 70 50 CEIA CC[C@H](Cn1ccnc1)NC(=O)c1cccnc1SC 218257691 KTQYYJWTRDEKQF-LLVKDONJSA-N 290.392 2.209 70 50 CEIA Cc1nc([C@H](C)NC(=O)CN2CCCCCC2=O)cs1 217187285 CZOBNJWNVZFTPR-JTQLQIEISA-N 295.408 2.031 70 50 CEIA Cc1nnsc1CNC(=O)CCCOc1ccccc1 218285331 HSWSBABBSAWFRZ-UHFFFAOYSA-N 291.376 2.322 70 50 CEIA CC[C@H](N)C(=O)N1C[C@H](c2ccccc2C)OC[C@H]1C 161470566 WCDSXEGDEWFLSD-VHDGCEQUSA-N 276.380 2.021 70 50 CEIA Cc1ccc(C)c(NC(=O)N[C@H]2CCc3ncnn3C2)c1 160953869 PGDOEEZAVYZNEJ-LBPRGKRZSA-N 285.351 2.031 70 50 CEIA O=C1NCc2ccc(Br)cc2C12CC2 218066335 DCFVMXLNVOHFOO-UHFFFAOYSA-N 252.111 2.111 70 50 CEIA Cc1noc([C@@H]2COCCN2Cc2cc(F)ccc2F)n1 160845944 XGLYRZOJSYLPSF-ZDUSSCGKSA-N 295.289 2.230 70 50 CEIA CCCn1ncnc1[C@H](C)NC(=O)c1n[nH]c2ccccc12 218456471 RKBPKCOAKXEURT-JTQLQIEISA-N 298.350 2.055 70 50 CEIA Nc1nc(C2CC(N)C2)cc(N2CCC3(CCCC3)C2)n1 218094703 QOIUMGRRNSUKPM-UHFFFAOYSA-N 287.411 2.034 70 50 CEIA O=S(=O)(Cl)C[C@@]1(c2ccccc2)CCCO1 1535345493 NYEVMVHDWNNEBO-LLVKDONJSA-N 260.742 2.261 70 50 CEIA F[B-](F)(F)c1ccc(I)cc1 169746102 IQLRWNHKSKNCBF-UHFFFAOYSA-N 270.808 2.346 70 50 CEIA in-vitro Cc1n[nH]c(C)c1CCN(C)CC1(C)CCN(C)CC1 217133301 LEDHSUUSFDYOLT-UHFFFAOYSA-N 278.444 2.233 70 50 CEIA COc1cc(C)cc(CNC(=O)Nc2ncco2)c1 160188823 ATIBNQQDIKZBIH-UHFFFAOYSA-N 261.281 2.313 70 50 CEIA CC1CCC(NC(=O)Cn2cnc(C(C)C)cc2=O)CC1 160769514 CGUYIAVOMMQEHR-UHFFFAOYSA-N 291.395 2.062 70 50 CEIA O=S(=O)(F)CCN1CCc2c1cccc2C(F)(F)F 883954163 BPDMOLFKXKDZJX-UHFFFAOYSA-N 297.273 2.367 70 50 CEIA NC[C@H]1CCCN1C(=O)c1cc(F)cc(C(F)(F)F)c1 160399620 UGOUZCKVRIKCSP-LLVKDONJSA-N 290.260 2.408 70 50 CEIA O=C(O)c1cc(S(=O)(=O)Cl)ccc1Br 100051094 ZZSQGLFOZUQDAM-UHFFFAOYSA-N 299.529 2.075 70 50 CEIA CC(C)n1ccc(=NCc2cccc(S(=O)(=O)F)c2)[nH]1 1875367419 WCBSZVJBNXZDRT-UHFFFAOYSA-N 297.355 2.156 70 50 CEIA CC[Si](CC)(CC)OC(=O)C(F)(F)S(=O)(=O)F 169984188 PKAYXLBAABNCCR-UHFFFAOYSA-N 292.351 2.427 70 50 CEIA C[C@H]1C[C@H](c2ccccc2F)N(C(=O)[C@H](C)N)C1 161042167 KCYHOHPIQRSNMS-OUJBWJOFSA-N 250.317 2.082 70 50 CEIA O=S(=O)(F)c1cc(F)ccc1Br 238853295 IXXLJDONKQEDGY-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA CC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F 136216436 NMANWNFIUPECMF-UHFFFAOYSA-N 268.212 2.118 70 50 CEIA in-vitro O=C(N[C@@H]1COC2(CCCC2)C1)c1ccc2c(c1)OCO2 218373380 IXNZZAQFXCPGAZ-LBPRGKRZSA-N 289.331 2.247 70 50 CEIA O=S(=O)(F)Oc1ccc(CBr)cc1 1857778711 RWNPPVKVXRVDLA-UHFFFAOYSA-N 269.091 2.175 70 50 CEIA COCCN1C[C@@H](Cc2cc(C)ccc2C)CC1=O 218043012 DZUMGJSFIFQPQQ-AWEZNQCLSA-N 261.365 2.341 70 50 CEIA Cc1cccc(NC[C@H]2CCN(Cc3cnn(C)c3)C2)n1 160914959 GQLUAPDCEWGXDY-CQSZACIVSA-N 285.395 2.058 70 50 CEIA O=S(=O)(F)c1cc(Br)cc2c1OCC2 675065803 QTIVMJHCIQQOKH-UHFFFAOYSA-N 281.102 2.042 70 50 CEIA CN(Cc1ncc(Cl)cc1Cl)S(=O)(=O)F 1875373522 DJOXJGAUQFQGGE-UHFFFAOYSA-N 273.116 2.035 70 50 CEIA Cc1ccc(C)c(OCCCCC(=O)N2CC[C@@H](N)C2)c1 160211300 IODBLCWJHNFZCC-OAHLLOKOSA-N 290.407 2.412 70 50 CEIA CCc1[nH]ncc1C(=O)N1C[C@H]2CC(C)=CC[C@H]2C1 216666607 LQIIBCVDGMOSRF-NWDGAFQWSA-N 259.353 2.400 70 50 CEIA O=C(c1c[nH]c(=O)[nH]1)N1CCCC[C@@H]1CCc1ccccc1 217208879 FPEFGPPWZHAAGY-CQSZACIVSA-N 299.374 2.331 70 50 CEIA CC(=O)c1ccc2c(c1O)[C@H](c1cccnc1)CC(=O)O2 217675991 MIGRJUBOEFUHJC-LBPRGKRZSA-N 283.283 2.431 70 50 CEIA biogenic CN(Cc1ccc(C(F)(F)F)cc1)Cc1nncn1C 160690036 RGLRNDIWJRYEBT-UHFFFAOYSA-N 284.285 2.466 70 50 CEIA CC(=O)c1ccc2c(c1O)[C@@H](c1cccnc1)CC(=O)O2 217676077 MIGRJUBOEFUHJC-GFCCVEGCSA-N 283.283 2.431 70 50 CEIA biogenic O=S(=O)(F)c1cc(Br)c(F)cc1F 238856116 UVALWBNSQBKHEN-UHFFFAOYSA-N 275.045 2.386 70 50 CEIA O=S(=O)(F)Oc1ccc(OCC(F)(F)F)cc1 1875389877 DMYQSIWSDFYXSG-UHFFFAOYSA-N 274.191 2.221 70 50 CEIA Cc1ccccc1N1CCN(Cc2cncn2C)[C@@H](C)C1 217057402 XOHZPIQZMFNUPI-HNNXBMFYSA-N 284.407 2.439 70 50 CEIA Cc1cc(CC(=O)N2CCC[C@@H]2c2ccccn2)on1 216922351 XIMFGVJSAHXEKA-CQSZACIVSA-N 271.320 2.284 70 50 CEIA CN(C)c1ccccc1C(=O)N1CCC[C@](C)(O)CC1 217565462 FWMAFSYYRHHNHI-INIZCTEOSA-N 276.380 2.130 70 50 CEIA Cc1nn(C)c(C)c1CN1CC[C@@H](CNc2ccccn2)C1 160910268 IZYZXFMFZVNLJV-HNNXBMFYSA-N 299.422 2.366 70 50 CEIA O=S(=O)(F)c1ncc(Cl)cc1Br 1772717435 BVLDZEKCABLIPR-UHFFFAOYSA-N 274.498 2.156 70 50 CEIA C[Si](C)(C)C#Cc1cc(C=O)ccc1S(=O)(=O)F 1501018206 BNAJFRWCCJTINY-UHFFFAOYSA-N 284.384 2.386 70 50 CEIA Cc1noc([C@@H]2COCCN2Cc2ccccc2F)n1 161061193 AVNOUBJNANORLT-ZDUSSCGKSA-N 277.299 2.091 70 50 CEIA O=S(=O)(F)Cc1ccc(Br)cc1 147405899 YYARTOBNRSNUBP-UHFFFAOYSA-N 253.092 2.248 70 50 CEIA O=S(=O)(F)c1ccc(F)cc1Br 215883032 ONERXDMQVCUGBT-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA O=S(=O)(F)c1cccc(CBr)c1 167116937 IANRVXMUYOCEIY-UHFFFAOYSA-N 253.092 2.240 70 50 CEIA COCCSCc1ccc(OS(=O)(=O)F)cc1 1875382972 ZXTQKOQEIVVWJE-UHFFFAOYSA-N 280.342 2.159 70 50 CEIA O=C(c1ccc(Cl)s1)N1C[C@@H]2CC[C@H](C1)[C@@H]2O 217870675 KCXCMGSYGMCRTJ-VROVMSAKSA-N 271.769 2.244 70 50 CEIA Cc1[nH]c2ccccc2c1CC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2O 217522741 NZNIAOVGZCCVKD-MCBXIFIFSA-N 298.386 2.248 70 50 CEIA O=C(CBr)c1ccc(S(=O)(=O)Cl)cc1 32098864 YSZVEXHEBFFCSK-UHFFFAOYSA-N 297.557 2.192 70 50 CEIA Cc1c[nH]c(C(=O)N2CCC[C@H]2c2nccs2)n1 217032427 DBVIEWXSCHZKJB-VIFPVBQESA-N 262.338 2.152 70 50 CEIA Cc1cc(S(=O)(=O)Cl)ccc1OCCCC(=O)O 100604658 LPTGLVJVIRFFSL-UHFFFAOYSA-N 292.740 2.166 70 50 CEIA CN(CC[C@@H]1CCCCO1)C(=O)c1ccncc1F 217020574 MVCCUGTVGYLJJZ-NSHDSACASA-N 266.316 2.252 70 50 CEIA Cc1cc(C(=O)O)cc(S(=O)(=O)F)c1Br 238855632 SHBOSUQUFZCRLE-UHFFFAOYSA-N 297.101 2.114 70 50 CEIA C[C@@H](Cc1cccnc1)NC(=O)CSc1ccncc1 217854276 FJRYMIDUQKELOE-LBPRGKRZSA-N 287.388 2.316 70 50 CEIA Cc1n[nH]c(C)c1CCC(=O)NCCc1ccc(O)cc1 218169209 XMKIFMLFUJBCME-UHFFFAOYSA-N 287.363 2.024 70 50 CEIA O=C(NC[C@H]1OCCc2ccccc21)c1ccncc1F 217748771 FQSYLDMYFSEELI-OAHLLOKOSA-N 286.306 2.265 70 50 CEIA CCCCOC(=O)c1cc(OS(=O)(=O)F)ccc1F 1875389962 YQXCFOVLNQIBIM-UHFFFAOYSA-N 294.275 2.376 70 50 CEIA CCN1CCN(C(=O)NCc2ccccc2Cl)CC1 217314154 JGSGZCOKLPLLHZ-UHFFFAOYSA-N 281.787 2.187 70 50 CEIA Cc1cccc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-] 59315156 VDOLNKPQOQPEFX-UHFFFAOYSA-N 285.199 2.132 70 50 CEIA in-vitro O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)F 536953309 GNCQQZWTTCZSNM-UHFFFAOYSA-N 284.062 2.016 70 50 CEIA CNC[C@@H]1CCCN1C(=O)/C=C/c1cccc(C)c1 161363725 SNNRDMSTZDBSBI-HVHJFMEUSA-N 258.365 2.219 70 50 CEIA c1ccc(N2CCCN(CCn3ccnc3)CC2)cc1 161443202 LZTCFHCZDPDKSM-UHFFFAOYSA-N 270.380 2.095 70 50 CEIA O=[N+]([O-])c1ccc(S(=O)(=O)F)cc1Br 238854416 NOGHSKMDXPNFLD-UHFFFAOYSA-N 284.062 2.016 70 50 CEIA O=S(=O)(F)Oc1ccc(Cc2ccncc2)cc1 1875374302 JMWPWJRXYOSHIS-UHFFFAOYSA-N 267.281 2.266 70 50 CEIA CCCC[C@H]1CCCN1C(=O)c1cc(CO)ccn1 218668096 RHPXMVJPJWVYQC-ZDUSSCGKSA-N 262.353 2.369 70 50 CEIA c1nc(CN2CC[C@@H](N3CCCCC3)C2)cs1 217108618 LSWIDEGSVQDOQC-CYBMUJFWSA-N 251.399 2.203 70 50 CEIA CC1(C)C[C@@H](NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1 159770676 CFZCNVQNCIVFPO-CYBMUJFWSA-N 298.342 2.407 70 50 CEIA Cc1nnc(SCCNC(=O)C[C@@H]2C=CCC2)s1 218433858 WKHLNWNNWGJDCX-SNVBAGLBSA-N 283.422 2.411 70 50 CEIA O=C(N[C@@H]1CCOC1)c1c(O)ccc2ccccc12 217164312 WJGTZJDXDJTPRU-LLVKDONJSA-N 257.289 2.064 70 50 CEIA Cc1cc(C)n(CCCN[C@H]2CCN3CCC[C@@H]3C2)n1 159897984 SABXMRQJRIUHDE-JKSUJKDBSA-N 276.428 2.106 70 50 CEIA Cc1cc2c(c(=O)o1)[C@@H](c1ccsc1)CC(=O)O2 217974327 VVIBFMOQHPVGCU-SECBINFHSA-N 262.286 2.451 70 50 CEIA biogenic Cc1cccnc1C(=O)NCc1nccn1C(C)C 218197310 ZATVRBGNBNTCBD-UHFFFAOYSA-N 258.325 2.097 70 50 CEIA CC(C)Oc1cc(F)ccc1OS(=O)(=O)F 1875390076 SGQLZZPURABXEC-UHFFFAOYSA-N 252.238 2.206 70 50 CEIA O=C(c1cc(C2CC2)on1)N1CC[C@]2(O)CCCC[C@H]2C1 160347496 QFEPJBGCKAFIPU-BLLLJJGKSA-N 290.363 2.319 70 50 CEIA COc1cccc2c1N(Cc1nccn1C)CCC2 160771999 VTKUFWNRPRWCRE-UHFFFAOYSA-N 257.337 2.382 70 50 CEIA Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cc(N)ccn3)nc2c1 217141663 LXXLNGIQLOFPSJ-SNVBAGLBSA-N 295.346 2.340 70 50 CEIA CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1 95698193 RLIMBLHEKHFIGP-UHFFFAOYSA-N 290.772 2.488 70 50 CEIA O=S(=O)(F)Oc1ccccc1Cc1ccncc1 1875374323 KHVPIGULGOITEQ-UHFFFAOYSA-N 267.281 2.266 70 50 CEIA CC(C)Cc1cc(CNC(=O)c2ccncc2)on1 218058306 UJKYHSVYEYHZDH-UHFFFAOYSA-N 259.309 2.198 70 50 CEIA COc1cc(F)c(C(=O)N2CCCO[C@H](C)C2)c(F)c1 218412197 PIWPPXADECLTEV-SECBINFHSA-N 285.290 2.224 70 50 CEIA CN(CCc1ccc(Cl)cc1)S(=O)(=O)F 1875374038 YENSSVIQIVUKLW-UHFFFAOYSA-N 251.710 2.029 70 50 CEIA CC1=NN(CC(C)C)C(=O)[C@@H]1C(=O)Nc1ccc(C)s1 160160377 YNLOCABOYGHUND-LBPRGKRZSA-N 293.392 2.485 70 50 CEIA CNC[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1C1CCCCC1 161176605 RXSQJFCBZBRRNI-ZNMIVQPWSA-N 264.413 2.413 70 50 CEIA COc1cc(F)c(C(=O)N2CCCO[C@@H](C)C2)c(F)c1 218412125 PIWPPXADECLTEV-VIFPVBQESA-N 285.290 2.224 70 50 CEIA C[C@@H](NC(=O)Nc1ncco1)[C@@H](O)c1ccc(F)cc1 159659473 LBLQLGINFGDRPX-LDYMZIIASA-N 279.271 2.057 70 50 CEIA Cn1nc(CN2CC[C@@H]3CNC[C@@H]32)c2c(Cl)cccc21 216972175 GINYKDNCQQDIHZ-YGRLFVJLSA-N 290.798 2.020 70 50 CEIA COc1ccc(S(=O)(=O)Cl)c(Br)c1 100096316 NRNTWMTVYWBKSM-UHFFFAOYSA-N 285.546 2.385 70 50 CEIA COc1ccc(Br)c(S(=O)(=O)Cl)c1 100541826 SLYMSNAGJFGCDV-UHFFFAOYSA-N 285.546 2.385 70 50 CEIA Cc1c(OS(=O)(=O)C(F)(F)F)cccc1[N+](=O)[O-] 97971783 RRSCNISMYHCNPO-UHFFFAOYSA-N 285.199 2.132 70 50 CEIA in-vitro CN(CCc1cnn(C)c1)C(=O)c1ccc(Cl)cc1O 217215105 LICSKAWPXNFHSG-UHFFFAOYSA-N 293.754 2.094 70 50 CEIA CCc1nnc(CN(C)C(=O)c2ccc(C(C)=O)s2)o1 218569924 QIQNKHRIFDDOBP-UHFFFAOYSA-N 293.348 2.168 70 50 CEIA O=S(=O)(F)Cc1sccc1Br 675066229 KGNHGQJRDGKPGI-UHFFFAOYSA-N 259.121 2.310 70 50 CEIA C[SiH](C)c1sc([SiH](C)C)c(Cl)c1Cl 169816031 AVLIUVJGDIHYFS-UHFFFAOYSA-N 269.345 2.442 70 50 CEIA O[C@@H](c1cc2n(n1)CCN(C1CCCC1)C2)C1CC1 218449705 QQBAMEYTUJOHOP-OAHLLOKOSA-N 261.369 2.085 70 50 CEIA COC(=O)c1ccc(Cl)cc1S(=O)(=O)Cl 100025277 AKVPERSFJZUJKD-UHFFFAOYSA-N 269.105 2.054 70 50 CEIA in-vitro C[C@H]1Cc2cc(F)ccc2[C@H](C)N1S(=O)(=O)F 1875374756 DFRKHVFUISWBII-YUMQZZPRSA-N 261.293 2.348 70 50 CEIA CC/C(C)=C/CCN1CCCn2nc(CO)cc2C1 217029244 SIVNNIABVXDTLO-AWNIVKPZSA-N 263.385 2.328 70 50 CEIA O=S(=O)(Cl)c1c(F)c(F)c(F)c(F)c1F 95736186 UOJCTEGNHXRPKO-UHFFFAOYSA-N 266.574 2.310 70 50 CEIA O=S(=O)(F)c1ccc(Br)c(F)c1 238614026 FAYULLWUAYDEFM-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)F)c1 675065455 HBSFNFCYYAEBIL-UHFFFAOYSA-N 284.062 2.016 70 50 CEIA C[C@H]1C[C@@H](c2ccccc2F)N(C(=O)CCN)C1 161042995 NEAUPWXHMURANB-GWCFXTLKSA-N 250.317 2.084 70 50 CEIA O=C1Nc2ccc(S(=O)(=O)F)c3cccc1c23 675064103 VLXSGENMEGOKCX-UHFFFAOYSA-N 251.238 2.064 70 50 CEIA COc1cccc(Cl)c1CC(=O)N[C@@]1(C)CCOC1 160808907 KLNZMCNFFYEPQU-AWEZNQCLSA-N 283.755 2.186 70 50 CEIA c1nc(CN2CC[C@H](N3CCCCC3)C2)cs1 217108641 LSWIDEGSVQDOQC-ZDUSSCGKSA-N 251.399 2.203 70 50 CEIA COC(=O)CCCC(=O)Nc1ncccc1Cl 159672074 JKCPRYPDHGJARP-UHFFFAOYSA-N 256.689 2.017 70 50 CEIA O=S(=O)(Cl)c1cc(Br)cc2c1OCC2 95749454 WDCSWTWTTAMPFJ-UHFFFAOYSA-N 297.557 2.312 70 50 CEIA N#Cc1sc2cc([N+](=O)[O-])ccc2c1S(=O)(=O)F 725344554 ZKKMCMDVDVCBJH-UHFFFAOYSA-N 286.265 2.339 70 50 CEIA Cc1ccc([SiH](c2ccccc2)c2ccccc2)cc1 169817084 SSHZQKCZWZVQSM-UHFFFAOYSA-N 274.439 2.244 70 50 CEIA Cc1noc([C@H]2COCCN2Cc2ccccc2F)n1 161061340 AVNOUBJNANORLT-CYBMUJFWSA-N 277.299 2.091 70 50 CEIA C[C@H]1C[C@H](c2ccccc2F)N(C(=O)CCN)C1 161042740 NEAUPWXHMURANB-GXFFZTMASA-N 250.317 2.084 70 50 CEIA O=C(NCc1ccco1)c1ccc([B-](F)(F)F)cc1 169746053 YSGFEUYOBUDGIK-UHFFFAOYSA-N 268.023 2.264 70 50 CEIA in-vitro CNC[C@@H]1CCCN1C(=O)c1cc(C)sc1C 161225333 UYYTYLRIXKDLDO-NSHDSACASA-N 252.383 2.189 70 50 CEIA Cn1ccc(-c2ccc(S(=O)(=O)Cl)cc2)n1 100008762 PXFXKTMOZHYJJU-UHFFFAOYSA-N 256.714 2.015 70 50 CEIA COc1ccc(Br)c(S(=O)(=O)F)c1 238856756 XCDJXHWZBZBUSP-UHFFFAOYSA-N 269.091 2.116 70 50 CEIA COc1cc(CCC(=O)N[C@@H]2C[C@@H]3OCC[C@@H]32)ccc1C 216966592 HYLLTWPHNDFMCA-FMKPAKJESA-N 289.375 2.230 70 50 CEIA O=S(=O)(Cl)c1ccc(Br)cc1 59699291 KMMHZIBWCXYAAH-UHFFFAOYSA-N 255.520 2.377 70 50 CEIA in-vitro COCCN1C[C@H](Cc2cc(C)ccc2C)CC1=O 218043089 DZUMGJSFIFQPQQ-CQSZACIVSA-N 261.365 2.341 70 50 CEIA Oc1cccc(C2CCN(C[C@@H]3[C@H]4CNC[C@H]43)CC2)c1 217431353 UAEACLWVMRKCCB-FVQHAEBGSA-N 272.392 2.037 70 50 CEIA Cc1cc(C)c(C(=O)N2CCC(NCC3CC3)CC2)[nH]1 159826478 OHJXMINYCXTIPQ-UHFFFAOYSA-N 275.396 2.236 70 50 CEIA CCN(Cc1noc(C)n1)C(=O)c1sccc1C 218058581 VEHBPSUGMURFRO-UHFFFAOYSA-N 265.338 2.410 70 50 CEIA Cc1noc([C@H]2COCCN2Cc2cc(F)ccc2F)n1 160846062 XGLYRZOJSYLPSF-CYBMUJFWSA-N 295.289 2.230 70 50 CEIA CC(C)(C)OC(=O)Nc1cc(S(=O)(=O)F)ccn1 1772716392 MZQWNMWXMWWOCK-UHFFFAOYSA-N 276.289 2.087 70 50 CEIA C1=C[C@H]2[C@@H](C=C1)Oc1ccccc1[SiH]2c1ccccc1 169817372 WAROJXYLQDBJHR-MNQXGVLQSA-N 276.411 2.285 70 50 CEIA Cc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c(C)o1 217679399 XQUFCVOOCQJKDB-STQMWFEESA-N 262.353 2.063 70 50 CEIA CCc1n[nH]cc1-c1ncnn1Cc1ccc(OC)cc1 217370059 YXMYCFAAQOMPGD-UHFFFAOYSA-N 283.335 2.288 70 50 CEIA COc1ccc(Cl)cc1/C=C/C(=O)N(C)[C@H](C)CO 160431413 KKLUTJBTDLGSKD-LJJSCBMDSA-N 283.755 2.201 70 50 CEIA Cc1cc(C)n(-c2ccc(OS(=O)(=O)F)cc2)n1 1875374242 GXCIIYNONBRGTJ-UHFFFAOYSA-N 270.285 2.082 70 50 CEIA O=C(O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl 100450793 BRTMUPFAXVMUIP-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA CCOc1cccc2sc(=N)n(CCOC)c12 217430099 FJBRLICMLMZVFX-UHFFFAOYSA-N 252.339 2.227 70 50 CEIA CCc1nnsc1C(=O)N(C)c1ccc2c(c1)OCO2 160622532 GNUZCACNEBCZTP-UHFFFAOYSA-N 291.332 2.106 70 50 CEIA CN(CC1CCOCC1)C(=O)[C@H](O)c1cccc(Cl)c1 217143448 FNXAEDPOIIRJKA-CQSZACIVSA-N 297.782 2.258 70 50 CEIA Cc1conc1NC(=O)NC[C@@H]1CCO[C@H]1C(C)C 159645105 OTSBBOZGVKELPZ-QWRGUYRKSA-N 267.329 2.166 70 50 CEIA COc1ccc(-c2cc(CNc3ncncn3)no2)cc1 218246281 NAWBOUFWSWQSCG-UHFFFAOYSA-N 283.291 2.147 70 50 CEIA C[C@@H](CNC(=O)Nc1ncco1)c1nccs1 160261994 ODEWBPPRFDFNMD-ZETCQYMHSA-N 252.299 2.056 70 50 CEIA Cc1cccc2c(=O)c(C(=O)N(C)Cc3ccon3)c[nH]c12 217176976 WFXXPLNLXJFVLR-UHFFFAOYSA-N 297.314 2.097 70 50 CEIA Cc1cccc(Cl)c1C(=O)NCC1(C)COC1 217036285 WEFGTMSAGHCYLS-UHFFFAOYSA-N 253.729 2.415 70 50 CEIA CCc1ccc(C(=O)NC[C@H]2CCCN2C(C)C)[nH]1 218758592 IRDHSNTYOIWZEX-CYBMUJFWSA-N 263.385 2.180 70 50 CEIA Cc1ccc([C@H](C)NC(=O)c2c(C)nn(C)c2C)cn1 218289767 DBFWODKIJHXPBW-JTQLQIEISA-N 272.352 2.231 70 50 CEIA C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1CSCN1 161242929 DJXDKHBPVKSEJY-OSMZGAPFSA-N 294.395 2.193 70 50 CEIA CC[C@@H](NC(=O)c1cc(=O)cc(C)o1)c1nccs1 218322066 KEYGIUCZWQTJSB-SNVBAGLBSA-N 278.333 2.286 70 50 CEIA CN(CCC[C@H]1CCCO1)C(=O)c1ccc(CO)cc1 218243174 HEPZWCFIGPQTJJ-HNNXBMFYSA-N 277.364 2.210 70 50 CEIA O=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1 116636740 HHKQCFPEKNHWQN-UHFFFAOYSA-N 288.630 2.381 70 50 CEIA CC[C@@H](NC(=O)Cc1cccnc1)c1ccncc1 218540688 FQYFUDMBPSLQAZ-CQSZACIVSA-N 255.321 2.287 70 50 CEIA C[C@@H](C(=O)Nc1ccc(OS(=O)(=O)F)cc1)C1CC1 1875385576 WQXYSOPOGVQMOM-MRVPVSSYSA-N 287.312 2.264 70 50 CEIA CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Cl 32098822 KSRCCOHUNHPILB-UHFFFAOYSA-N 262.714 2.436 70 50 CEIA in-vitro CCOc1ccccc1/C=C/C(=O)N1CCC[C@@H]1CNC 161265641 XAWBBZVQJXEPII-AUECHBEKSA-N 288.391 2.309 70 50 CEIA Cc1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F 100541992 YDQOJSHTMRJPQM-UHFFFAOYSA-N 285.199 2.132 70 50 CEIA Cc1cc(Cl)ccc1OCC(=O)N[C@H]1C[C@@H]2OCC[C@H]12 218379518 VAVAOBZGNVBRRU-DYEKYZERSA-N 295.766 2.321 70 50 CEIA O=S(=O)(Cl)c1c[nH]c2c(Cl)nccc12 231416773 LFPUMWIBPJUSOA-UHFFFAOYSA-N 251.094 2.144 70 50 CEIA O=C(c1cc[nH]c1)N1CCC[C@H](OCc2cccnc2)C1 218671216 CPSXIIQLDLWCIA-HNNXBMFYSA-N 285.347 2.231 70 50 CEIA Cn1cc(CN(C(=O)CCC(F)(F)F)C2CC2)cn1 218541964 XSYVPTFAOODILN-UHFFFAOYSA-N 275.274 2.254 70 50 CEIA O=S(=O)(F)N1CCc2ccc(Cl)c(F)c2C1 1875375083 QDMWWCQCSLPLHU-UHFFFAOYSA-N 267.684 2.052 70 50 CEIA FC(F)(F)c1ccnc(N2CC[C@@H]3NCCC[C@@H]3C2)n1 160808137 KJLGHZZLAVGPPP-ZJUUUORDSA-N 286.301 2.074 70 50 CEIA COC(=O)c1cc2ccccc2cc1OS(=O)(=O)F 1875375865 QHYSCUAMEALQCV-UHFFFAOYSA-N 284.264 2.220 70 50 CEIA CCOC(=O)c1nnc(-c2cc(F)ccc2C)o1 160600604 AYFXAKULQGPTLS-UHFFFAOYSA-N 250.229 2.361 70 50 CEIA C[C@@H](Cc1cnccn1)N(C)C(=O)Cc1ccsc1 218112885 KUZXUUXNZROIFY-NSHDSACASA-N 275.377 2.170 70 50 CEIA CC[C@H](NC(=O)CC1Cc2ccccc2C1)C1CC(O)C1 218070607 OINZIVJWKLDHPP-JCYILVPMSA-N 287.403 2.457 70 50 CEIA Cc1ccc2[nH]c([C@H](C)NC(=O)c3cc(N)ccn3)nc2c1 217141672 LXXLNGIQLOFPSJ-JTQLQIEISA-N 295.346 2.340 70 50 CEIA Cc1ccc(N2CCCC2)c(C(=O)N2CCCNCC2)c1 160861835 HKTITBIIRAYTPG-UHFFFAOYSA-N 287.407 2.031 70 50 CEIA CCOC(=O)C[C@H](C)NC(=O)[C@@H](C)OCc1ccccc1 160375659 CNUCNVRFYRXMGQ-QWHCGFSZSA-N 293.363 2.050 70 50 CEIA COc1ccc(Br)cc1S(=O)(=O)F 105444487 SQXFRZSRCGSBKW-UHFFFAOYSA-N 269.091 2.116 70 50 CEIA N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)C1 160308903 ICYHPEORCQIFML-KXUCPTDWSA-N 282.746 2.142 70 50 CEIA CC(C)c1ncc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3N(C)C)cn1 217551258 YUIVLWJFDBPXDW-ZSHCYNCHSA-N 288.439 2.372 70 50 CEIA CC(=O)c1ccc2c(c1O)[C@@H](c1ccncc1)CC(=O)O2 217896849 LIBOUOVLGDWNEY-GFCCVEGCSA-N 283.283 2.431 70 50 CEIA biogenic Cc1nc(CCN(C)C(=O)c2ccc(Cl)cc2F)no1 218357488 NSUXGZQTHADQGG-UHFFFAOYSA-N 297.717 2.485 70 50 CEIA Cc1ccc(N2CCN(Cc3cnn(C)c3)[C@@H](C)C2)cc1 216649536 VKJKNJZNSFTXPV-HNNXBMFYSA-N 284.407 2.439 70 50 CEIA Cc1c[nH]c(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)n1 217858226 MKNOMAWZGBFVNJ-GFCCVEGCSA-N 273.311 2.487 70 50 CEIA O=S(=O)(F)Oc1ccc(F)c(NCC(F)(F)F)c1 1875390046 NWAUYJRTFVJXRW-UHFFFAOYSA-N 291.197 2.393 70 50 CEIA Nc1ccc(NC(=O)c2ccc(S(=O)(=O)F)cc2)cc1 101017349 VCUVCQBPCHOVNY-UHFFFAOYSA-N 294.307 2.179 70 50 CEIA Cc1ccc(N(CCS(=O)(=O)F)Cc2cn[nH]c2)cc1 1875382864 UUXMOJZJWMYBRG-UHFFFAOYSA-N 297.355 2.024 70 50 CEIA CSc1ccccc1C(=O)N[C@H]1C[C@@H]2OCC[C@H]12 218651713 FQOUVTLVOZKDMC-USWWRNFRSA-N 263.362 2.316 70 50 CEIA C[C@H]1C[C@@H](c2ccccc2F)N(C(=O)[C@H](C)N)C1 161042472 KCYHOHPIQRSNMS-KWBADKCTSA-N 250.317 2.082 70 50 CEIA O=S(=O)(F)Oc1ccc(Oc2ccccn2)cc1 1875374145 CIDWNLFMWIISQQ-UHFFFAOYSA-N 269.253 2.467 70 50 CEIA O=S(=O)(Cl)c1c(Br)ccnc1Cl 307170120 ZYABAPSRMBMLGR-UHFFFAOYSA-N 290.953 2.425 70 50 CEIA Cc1cc(C)n(C[C@@H](C)NC(=O)Cc2ccsc2)n1 218204040 GGHFDNXRFPVBFD-LLVKDONJSA-N 277.393 2.309 70 50 CEIA Cc1cc(OC[C@@H]2CCCO2)ccc1S(=O)(=O)F 675064744 RXBHRAAUHJGABZ-NSHDSACASA-N 274.313 2.211 70 50 CEIA COc1ccccc1C[C@@H](C)CC(=O)N1CCC[C@H]1CN 160146481 DWMFQZLYZKELJG-HIFRSBDPSA-N 290.407 2.214 70 50 CEIA CC[C@H](N)C(=O)N1C[C@H](c2ccccc2C)C[C@@H]1C 161293819 RMHVRTBOWQQXIN-GUTXKFCHSA-N 260.381 2.437 70 50 CEIA O=S(=O)(F)c1ccc(Br)c2nsnc12 1857786801 BLJXCKUWRQXOAB-UHFFFAOYSA-N 297.130 2.112 70 50 CEIA O=S(=O)(Cl)c1ccc(-c2csnn2)cc1 95749423 IFHXVVWZBVKDQR-UHFFFAOYSA-N 260.727 2.133 70 50 CEIA O=C([C@H](O)c1ccccc1F)N1CCCCC12CC2 218455992 RKWNIWGUHFGKOW-CYBMUJFWSA-N 263.312 2.404 70 50 CEIA C[C@H](NC(=O)Nc1ncco1)[C@H](O)c1ccc(F)cc1 159659074 LBLQLGINFGDRPX-KWQFWETISA-N 279.271 2.057 70 50 CEIA COC(CN1CCN(C2CCC(C(C)C)CC2)CC1)OC 161497038 GTPQBMBLVITSKD-UHFFFAOYSA-N 298.471 2.438 70 50 CEIA CNC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F 161237441 BJMGHFICLHYBJE-OUCADQQQSA-N 294.345 2.279 70 50 CEIA COc1cc(C(=O)NCCC[C@H]2CCOC2)ccc1F 218376682 BLIWEBMNVMXUGF-NSHDSACASA-N 281.327 2.381 70 50 CEIA O=C(CC1(n2cccc2)CCOCC1)Nc1ccccn1 218403733 QIVROXCTRLPVKV-UHFFFAOYSA-N 285.347 2.418 70 50 CEIA COc1ccc(CN(C)C[C@@H]2[C@H]3CNC[C@H]32)c2cccnc12 217833737 KWHIYIPKOCDYDU-ZSHCYNCHSA-N 297.402 2.141 70 50 CEIA CCc1ccc(C(=O)N[C@H](C)C2CCN(C)CC2)[nH]1 218354781 APDMITUKCIAVGY-LLVKDONJSA-N 263.385 2.037 70 50 CEIA O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)F)c1 536956508 XLQXQYYCYUQZID-UHFFFAOYSA-N 284.062 2.016 70 50 CEIA CN(C)C[C@H]1[C@@H]2CN(Cc3cccc4[nH]ccc34)C[C@H]12 217081529 NBYNBZQTQLOUHM-PHZGNYQRSA-N 269.392 2.407 70 50 CEIA COc1ccc(Br)cc1S(=O)(=O)Cl 95713618 IXSBNNRUQYYMRM-UHFFFAOYSA-N 285.546 2.385 70 50 CEIA in-vitro C[C@H]1c2ccc(F)cc2C[C@@H](C)N1S(=O)(=O)F 1875374755 DFRKHVFUISWBII-SFYZADRCSA-N 261.293 2.348 70 50 CEIA CCO[C@@H]1COCC[C@H]1Nc1cnc2ccccc2n1 218119738 PNIDBQVGLWGUJK-ZIAGYGMSSA-N 273.336 2.236 70 50 CEIA CCn1cc(CN(CC(C)C)C(=O)CSC)cn1 218332754 VBQHJENAYREUNJ-UHFFFAOYSA-N 269.414 2.251 70 50 CEIA CC(C)NC(=O)CN[C@H]1CCCOc2ccc(F)cc21 160926869 JHTFMDKADVNHNH-ZDUSSCGKSA-N 280.343 2.154 70 50 CEIA Oc1ccc(CNc2cc(C3CC(O)C3)ncn2)cc1 218704144 ORDUYFXQNPXBGS-UHFFFAOYSA-N 271.320 2.033 70 50 CEIA CCc1ccc(C(=O)N(C)CC2CCN(CC)CC2)[nH]1 218687073 PSEFSXYJKWIVGX-UHFFFAOYSA-N 277.412 2.381 70 50 CEIA CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccsc2)[nH]n1 218273372 JPGHBMSKHSVBGM-NOZJJQNGSA-N 293.392 2.275 70 50 CEIA Cc1cc(C(=O)N2CCC[C@H](c3ccncn3)C2)c(C)n1C 218246205 ROQATYQOZSDFQB-AWEZNQCLSA-N 298.390 2.452 70 50 CEIA N#Cc1cc(S(=O)(=O)Cl)ccc1Br 113564399 MGLJFSPMLDDGBJ-UHFFFAOYSA-N 280.530 2.248 70 50 CEIA in-vitro C[C@@H](CC#N)N(CCS(=O)(=O)F)Cc1ccccc1 1875382611 IYWLHUKBRUGIJF-LBPRGKRZSA-N 284.356 2.090 70 50 CEIA COc1ccc(F)c(CN2C[C@@H]3CC[C@H](C2)[C@@H]3O)c1 216912229 WOVASQXWSREZDG-HBYGRHMLSA-N 265.328 2.037 70 50 CEIA C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C 169747576 MMAKNNYIZYDWTD-UHFFFAOYSA-N 282.637 2.407 70 50 CEIA CN(C(=O)c1cc2ccccc2o1)[C@H](CN)C1CC1 159800698 OJWURUNLQVTSBE-GFCCVEGCSA-N 258.321 2.242 70 50 CEIA Cc1noc(C)c1CO[C@@H]1COCC[C@H]1NC1CCCC1 218066728 ORJCDGWLYIYSHF-HZPDHXFCSA-N 294.395 2.498 70 50 CEIA CC(C)(C)OC(=O)c1ccccc1OS(=O)(=O)F 1875390077 SOYDQJYNMWSYIX-UHFFFAOYSA-N 276.285 2.235 70 50 CEIA CN(C)C[C@H]1[C@@H]2CN(C(=O)c3ccc(Cl)c(F)c3)C[C@H]12 217455535 MYYZRIZMIJJBMM-CNDDSTCGSA-N 296.773 2.359 70 50 CEIA Cc1cc(Cl)c2c(c1)CCN(S(=O)(=O)F)C2 1875374784 FBEMAFDKTQALFE-UHFFFAOYSA-N 263.721 2.221 70 50 CEIA Cc1nccc(NC(=O)N2CC[C@@H]([C@H](C)O)C2)c1Cl 159868232 BKGQEVDSHCSRHM-VHSXEESVSA-N 283.759 2.278 70 50 CEIA CCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F 218584259 ZONGJNNSYPZTLQ-SSDOTTSWSA-N 285.262 2.395 70 50 CEIA O=C(O)c1cc(Cl)c(Cl)c(S(=O)(=O)F)c1 675065849 RMRORHDUFIVVMR-UHFFFAOYSA-N 273.068 2.350 70 50 CEIA Cn1cccc1C(=O)N1CCC[C@@H]1c1ccccn1 217758319 XWRXTALFIAPINF-CYBMUJFWSA-N 255.321 2.397 70 50 CEIA O=C(c1cc[nH]c1)N1CCC[C@@H](OCc2cccnc2)C1 218671139 CPSXIIQLDLWCIA-OAHLLOKOSA-N 285.347 2.231 70 50 CEIA C[C@@H]1CCC[C@H](NC(=O)N2CCC[C@@H](CO)C2)[C@@H]1C 217422414 YZQMNLBEDUJBAS-SYQHCUMBSA-N 268.401 2.225 70 50 CEIA CNC[C@H]1CCCN1C(=O)/C=C/c1cccc(C)c1 161363606 SNNRDMSTZDBSBI-XVJNWHFHSA-N 258.365 2.219 70 50 CEIA Cc1cc(O)nc2ccc(S(=O)(=O)Cl)cc12 100152695 NOEOALFXEBXCOA-UHFFFAOYSA-N 257.698 2.176 70 50 CEIA in-vitro Cn1ccc(NC(=O)c2cnc3c(F)cccc3c2O)n1 218369044 AJDYJUWBDTUAPR-UHFFFAOYSA-N 286.266 2.065 70 50 CEIA O=C([C@@H](O)c1ccccc1F)N1CCCCC12CC2 218455910 RKWNIWGUHFGKOW-ZDUSSCGKSA-N 263.312 2.404 70 50 CEIA Cc1ccc(C)c(OCCN(C)C[C@@H]2[C@H]3CNC[C@H]32)c1 217348379 RDLWPJRTYKNWLX-ZSHCYNCHSA-N 274.408 2.079 70 50 CEIA CC(=O)Nc1c(C)ccc(S(=O)(=O)Cl)c1C 105379950 SELBURDMPHBZRW-UHFFFAOYSA-N 261.730 2.189 70 50 CEIA CC(C)(C)NC(=O)c1cccc(S(=O)(=O)Cl)c1 100602359 ZMWCHYUSEKTUEI-UHFFFAOYSA-N 275.757 2.142 70 50 CEIA O=C(O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl 100378680 QOPIIRYHSQOQRN-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA in-vitro CO[C@@H]1CCN(C(=O)c2ccc3ncccc3c2)C1 218372272 XPFBPYOTHFDEJL-CYBMUJFWSA-N 256.305 2.096 70 50 CEIA CN(C)c1ccc(CC[C@@H]2COc3ccccc3O2)nn1 218475765 XSJFVGRZZRCWHT-CYBMUJFWSA-N 285.347 2.315 70 50 CEIA O=S(=O)(F)Oc1ccc(N=S2(=O)CCCC2)cc1 1875375877 RDPHUSUGLCVPSK-UHFFFAOYSA-N 293.341 2.173 70 50 CEIA CNC[C@H]1CCCN1C(=O)CCc1ccc(C)cc1C 161186399 YBLOEUASMLQAIZ-MRXNPFEDSA-N 274.408 2.446 70 50 CEIA Cc1nc(C(F)(F)F)ccc1S(=O)(=O)Cl 100014424 BNCNLCKWRCXBQH-UHFFFAOYSA-N 259.636 2.336 70 50 CEIA Cc1cccc([SiH](c2ccccc2)c2ccccc2)c1 169817087 UKEASHDXKKDXRW-UHFFFAOYSA-N 274.439 2.244 70 50 CEIA FC(F)CN1CCCN(Cc2nc3ccccc3[nH]2)CC1 161321366 JTGVEJSGFLDYGC-UHFFFAOYSA-N 294.349 2.336 70 50 CEIA Cc1cc2c(c(=O)o1)[C@@H](c1ccccc1)CC(=O)O2 218067119 CTDQLSSNWNKQCO-LLVKDONJSA-N 256.257 2.389 70 50 CEIA biogenic O=C(Cc1cc(F)c(F)cc1F)NCc1ccc(O)nc1 161113510 YEZZXSPSDKUBPT-UHFFFAOYSA-N 296.248 2.063 70 50 CEIA CCCC[C@@H](NC(=O)c1cnc[nH]1)c1cccnc1 218402403 MKCYYSPGEDYJTB-GFCCVEGCSA-N 258.325 2.466 70 50 CEIA COc1ccnc(CNC(=O)c2ccccc2N(C)C)c1 217184907 LZEFKKOERNFGEM-UHFFFAOYSA-N 285.347 2.086 70 50 CEIA Cc1nccc(NC(=O)N2CC[C@H]([C@H](C)O)C2)c1Cl 159868074 BKGQEVDSHCSRHM-UWVGGRQHSA-N 283.759 2.278 70 50 CEIA CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccc(Cl)s1)C2 217005923 QVNZBABQVHLIJP-BDAKNGLRSA-N 298.795 2.094 70 50 CEIA CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)F)cc1 123131165 HXTPGTLFXFUJRD-UHFFFAOYSA-N 259.302 2.329 70 50 CEIA COC[C@H]1[C@@H](NC(=O)c2cccc(Cl)c2)[C@@H]2CCO[C@@H]21 218680137 UVNRMUAUAAITEN-XUXIUFHCSA-N 295.766 2.120 70 50 CEIA O=S(=O)(F)Oc1ccccc1OCc1cscn1 1875374204 FNNMIDNFIBHPNF-UHFFFAOYSA-N 289.309 2.315 70 50 CEIA Cc1ncsc1CCCNC(=O)CCCN1CCCC1 218546430 LOXQDOUCNLYSII-UHFFFAOYSA-N 295.452 2.376 70 50 CEIA Cc1cccc(S(=O)(=O)F)c1Br 238855820 SUWHYOHXJMIRML-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA Cc1cc(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)co1 1875384673 IGPWZHCBVUWHOC-UHFFFAOYSA-N 299.279 2.433 70 50 CEIA CC(=O)Nc1cc(F)c(S(=O)(=O)Cl)cc1C 97972937 YIUOEWIKOZFVBX-UHFFFAOYSA-N 265.693 2.020 70 50 CEIA in-vitro Cc1ccc(C)c(NC(=O)N[C@@H]2CCc3ncnn3C2)c1 160953736 PGDOEEZAVYZNEJ-GFCCVEGCSA-N 285.351 2.031 70 50 CEIA COC(=O)c1sc2ccccc2c1S(=O)(=O)F 675062902 CRWRAXVONQNMBR-UHFFFAOYSA-N 274.294 2.346 70 50 CEIA CC(C)=CCO[C@H]1CCOC[C@H]1Nc1nccnc1C 218316666 ULKUEKHLLLOGAP-KGLIPLIRSA-N 277.368 2.337 70 50 CEIA CC[C@H](c1ccccc1OC)N(C)S(=O)(=O)F 1875373695 KWMQZNFXXLRHIO-SNVBAGLBSA-N 261.318 2.292 70 50 CEIA CCn1cnnc1[C@@H](C)NC(=O)Cc1cc(C)ccc1C 218626964 CXHLXWDSVVZNIM-CYBMUJFWSA-N 286.379 2.335 70 50 CEIA N[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2Cl)C1 160308783 ICYHPEORCQIFML-OPRDCNLKSA-N 282.746 2.142 70 50 CEIA CC(=O)NCCCC(=O)N(C)Cc1cccc2cnccc12 218394588 HTHRTJFGIGGAGG-UHFFFAOYSA-N 299.374 2.110 70 50 CEIA COCCC[C@@H]1CCCCN1C(=O)C(=O)c1ccco1 217673898 IGFIHGCUKBAKIQ-LBPRGKRZSA-N 279.336 2.270 70 50 CEIA O=S(=O)(F)CCN1CC2(CCC2)c2c(F)cccc21 883954424 MUHJTBILNYAHNG-UHFFFAOYSA-N 287.331 2.367 70 50 CEIA Cc1cccc(=O)n1CCCNC(=O)CCC(F)(F)F 217686949 WMQXMCIDESEWSM-UHFFFAOYSA-N 290.285 2.006 70 50 CEIA COC(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1 100252031 SXAYTEZGGGOESJ-UHFFFAOYSA-N 269.105 2.054 70 50 CEIA CCn1cnnc1[C@H](C)NC(=O)Cc1cc(C)ccc1C 218627035 CXHLXWDSVVZNIM-ZDUSSCGKSA-N 286.379 2.335 70 50 CEIA Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1[N+](=O)[O-] 100541997 YGSJYBHOBLWPML-UHFFFAOYSA-N 285.199 2.132 70 50 CEIA Cc1noc(C)c1[C@@H]1CCCN1C(=O)C(=O)c1ccco1 218418569 KLBWHMAGJWOZLZ-NSHDSACASA-N 288.303 2.431 70 50 CEIA CN(CC[C@H]1CCCCO1)C(=O)c1ccncc1F 217020613 MVCCUGTVGYLJJZ-LLVKDONJSA-N 266.316 2.252 70 50 CEIA O=C(c1cnc[nH]1)N1CCC(c2nc3ccccc3[nH]2)CC1 217101674 FESLQKJFZDQCEB-UHFFFAOYSA-N 295.346 2.306 70 50 CEIA CCc1ccc(C(=O)N[C@H]2[C@@H]3CCO[C@@H]3[C@@H]2COC)s1 217990131 KNBBPMHRYOFQGF-XCCSTKFXSA-N 295.404 2.090 70 50 CEIA CC[C@H](C(=O)N(C)CCC1CCOCC1)n1cccn1 218139262 OPUDCLGFKHSCPC-CQSZACIVSA-N 279.384 2.109 70 50 CEIA Cn1cc(CNC(=O)NCC2CCC(C)(C)CC2)cn1 160524627 TVRISQVFGDCLRM-UHFFFAOYSA-N 278.400 2.436 70 50 CEIA CN(CCc1ncon1)C(=O)CCCc1cccs1 217699712 CHPWAJYRACETSO-UHFFFAOYSA-N 279.365 2.155 70 50 CEIA CC[C@H](N)C(=O)N1C[C@@H](c2ccccc2C)OC[C@H]1C 161470665 WCDSXEGDEWFLSD-SNPRPXQTSA-N 276.380 2.021 70 50 CEIA Cc1ccc(N(CCS(=O)(=O)F)Cc2cc[nH]n2)cc1 1875382817 STJVNPWARRFHEI-UHFFFAOYSA-N 297.355 2.024 70 50 CEIA CC(=O)Nc1ccc(S(=O)(=O)F)c2ccccc12 675065922 SVOOOIBPAURXBG-UHFFFAOYSA-N 267.281 2.456 70 50 CEIA CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)F)CC1 1535542731 SYQIUDKTYHILOR-VIFPVBQESA-N 281.349 2.075 70 50 CEIA C[C@H](CNC(=O)Nc1ncco1)c1nccs1 160262148 ODEWBPPRFDFNMD-SSDOTTSWSA-N 252.299 2.056 70 50 CEIA CCc1cc(NC(=O)[C@@H]2COc3ccc(F)cc3C2)[nH]n1 161497940 AZXNEITUXWBCAD-JTQLQIEISA-N 289.310 2.301 70 50 CEIA Cn1nccc1-c1cccc(S(=O)(=O)Cl)c1 100005955 XVYMMAKBNVXHKR-UHFFFAOYSA-N 256.714 2.015 70 50 CEIA Cc1conc1NC(=O)NC[C@@H]1CCO[C@@H]1C(C)C 159644851 OTSBBOZGVKELPZ-WDEREUQCSA-N 267.329 2.166 70 50 CEIA CN1CC[C@@H]2CN(C(=O)c3ccc(-c4cnco4)cc3)C[C@@H]21 216984297 ICNDDNVSMJSCPH-CABCVRRESA-N 297.358 2.118 70 50 CEIA Cc1cc(C[C@@H](C)NC(=O)Cc2ccsc2)n[nH]1 161070962 MIJJCBGRAHHURO-SECBINFHSA-N 263.366 2.070 70 50 CEIA CN(C)c1ccccc1C(=O)N1CCC[C@@](C)(O)CC1 217565387 FWMAFSYYRHHNHI-MRXNPFEDSA-N 276.380 2.130 70 50 CEIA COc1ccccc1CC(=O)NCC1(Cn2cccn2)CC1 218194193 WFUOPAAJEBOYBC-UHFFFAOYSA-N 299.374 2.031 70 50 CEIA CC(C)CN(CC(N)=O)C(=O)c1ccc2c(c1)CCCC2 159775778 RYBNANAFUPMZRM-UHFFFAOYSA-N 288.391 2.149 70 50 CEIA CC(=O)NC1CCC(NCCOc2ccccc2)CC1 161224999 STCJNAKLINJIGZ-UHFFFAOYSA-N 276.380 2.102 70 50 CEIA COc1ccc2sc(C(=O)N3CC[C@@H](N)C3)c(C)c2c1 160272381 BSKZSGRVXZEWJI-SNVBAGLBSA-N 290.388 2.392 70 50 CEIA Cc1c(S(=O)(=O)Cl)cnn1-c1ccccc1 95681626 IRJCRNZTDRODFQ-UHFFFAOYSA-N 256.714 2.108 70 50 CEIA in-vitro N#Cc1c(Br)cccc1S(=O)(=O)Cl 161746264 SLGAZEDYQWSNKB-UHFFFAOYSA-N 280.530 2.248 70 50 CEIA CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)F)cn1 2325903883 YPJMXZZUUIAMBX-UHFFFAOYSA-N 276.289 2.087 70 50 CEIA COc1c(F)cc(Br)cc1S(=O)(=O)F 675063112 ITPKAIPECFHXPH-UHFFFAOYSA-N 287.081 2.255 70 50 CEIA O=S(=O)(F)Oc1ccccc1CNc1ccccn1 1875374717 YLUDYOSQPFMLHB-UHFFFAOYSA-N 282.296 2.287 70 50 CEIA O=S(=O)(Cl)c1cc(Cl)nc(Cl)c1F 1857784652 VACYSIAJRUUKSM-UHFFFAOYSA-N 264.492 2.455 70 50 CEIA Cc1cc2c(c(=O)o1)[C@H](c1ccsc1)CC(=O)O2 217974255 VVIBFMOQHPVGCU-VIFPVBQESA-N 262.286 2.451 70 50 CEIA biogenic Cc1ccc2oc(CN3CCN(C)[C@@H](CO)C3)c(C)c2c1 217526642 YQDAWRLATXCCJL-CQSZACIVSA-N 288.391 2.158 70 50 CEIA Cc1cc(NC(=O)N(C)C)ccc1S(=O)(=O)Cl 95698162 OJUKLJFFDXTRBG-UHFFFAOYSA-N 276.745 2.016 70 50 CEIA CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)[C@H]1CCC[C@@H](O)C1 218501497 QAJDEGLDQFKHOS-WCQYABFASA-N 293.411 2.217 70 50 CEIA COCC(=O)N[C@H]1CCCc2c1[nH]c1ccc(OC)cc21 217710639 HYXQOFXVJGZYAQ-AWEZNQCLSA-N 288.347 2.317 70 50 CEIA biogenic O=S(=O)(F)Oc1ccc([C@@H]2CC2(F)F)cc1 1875389984 CARUGMPATMLWRD-QMMMGPOBSA-N 252.213 2.402 70 50 CEIA C[C@@H](c1ccon1)N(C)C(=O)c1cnc2ccccc2n1 216947490 IOONADHHERBGDS-JTQLQIEISA-N 282.303 2.451 70 50 CEIA CCOc1ccc(C(=O)N(C)CCc2c(C)n[nH]c2C)o1 217200096 WBKULEAGWDFUAK-UHFFFAOYSA-N 291.351 2.333 70 50 CEIA COCc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCO2)o1 161346253 RGMRCDQNSXQLGM-JSGCOSHPSA-N 279.336 2.269 70 50 CEIA CC[C@H](NC(=O)Cc1csc(C(C)=O)c1)[C@H]1C[C@@H](O)C1 218283691 IVTYADHIBLWIFG-AVGNSLFASA-N 295.404 2.159 70 50 CEIA c1ccc2c(c1)ccn2CCCNc1ncncn1 218683440 WPJFZWTVQCSCTQ-UHFFFAOYSA-N 253.309 2.329 70 50 CEIA O=C(N[C@H]1CCOC1)c1c(O)ccc2ccccc12 217164320 WJGTZJDXDJTPRU-NSHDSACASA-N 257.289 2.064 70 50 CEIA Nc1ccc(C(=O)NC2(c3ccccc3)CC2)cn1 218164999 QYNGJTUVFIPTSV-UHFFFAOYSA-N 253.305 2.083 70 50 CEIA COc1ccc([C@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 218104994 PDOGOXFDIDEVGW-GFCCVEGCSA-N 286.283 2.398 70 50 CEIA biogenic O=C(CC1CCC1)Nc1ccc(OS(=O)(=O)F)cc1 1875382565 HCMPRPLSIMAHOS-UHFFFAOYSA-N 287.312 2.408 70 50 CEIA CNC[C@@H]1CCCN1C(=O)/C=C/c1ccc(C)cc1 161247418 LWGNRTHTRSFWOM-FEAKQIBJSA-N 258.365 2.219 70 50 CEIA O=S(=O)(F)c1cnc(Cl)c(Br)c1 238857276 YNZKFODLIQLWAM-UHFFFAOYSA-N 274.498 2.156 70 50 CEIA CN(CCc1ncon1)C(=O)Cc1c(F)cccc1Cl 217079476 QHMQBQMYYXSUHB-UHFFFAOYSA-N 297.717 2.106 70 50 CEIA O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)F 139939210 AYHVIQJLISSCMX-UHFFFAOYSA-N 273.163 2.272 70 50 CEIA N[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2c2c(F)cccc2Cl)C1 160308675 ICYHPEORCQIFML-UTLUCORTSA-N 282.746 2.142 70 50 CEIA Cc1cc(Br)ncc1S(=O)(=O)Cl 130266805 FTQXFAILSCWGRT-UHFFFAOYSA-N 270.535 2.080 70 50 CEIA C[Si@H](O[Si@H](C)O[Si](C)(C)C)O[Si](C)(C)C 1857524427 LBPUHXCOWXUVCE-BETUJISGSA-N 282.637 2.407 70 50 CEIA Cc1cnccc1NCCNC(=O)Cc1cccs1 218087604 GSCUZUVDVHMBQH-UHFFFAOYSA-N 275.377 2.222 70 50 CEIA CC[C@H](N)C(=O)N1C[C@@H](c2ccccc2C)C[C@H]1C 161294229 RMHVRTBOWQQXIN-IPYPFGDCSA-N 260.381 2.437 70 50 CEIA COC(=O)c1cccc(Cl)c1S(=O)(=O)Cl 146582755 ZJXLJSMVKPJWLX-UHFFFAOYSA-N 269.105 2.054 70 50 CEIA CCOC(=O)C(C)(C)c1ccc(OS(=O)(=O)F)cc1 1875374317 KBLJFYQICVLATK-UHFFFAOYSA-N 290.312 2.120 70 50 CEIA O=S(=O)(Oc1cccc(F)c1F)C(F)(F)F 100046076 LZBQTSBHGJCYAE-UHFFFAOYSA-N 262.155 2.193 70 50 CEIA in-vitro Cc1c[nH]c(CN2CCN(C)[C@@H](c3ccccc3)C2)n1 217485051 YFLYAISNYCXIQZ-OAHLLOKOSA-N 270.380 2.207 70 50 CEIA CC1(C)CC(=O)c2cc(OS(=O)(=O)F)ccc2O1 1875375867 QMNZDRVTZKEXPL-UHFFFAOYSA-N 274.269 2.024 70 50 CEIA O=S(=O)(F)Cc1ccccc1Br 259186912 DYZUUQFDEJRNKT-UHFFFAOYSA-N 253.092 2.248 70 50 CEIA C[Si](C)(C)C#Cc1cc(C=O)cc(S(=O)(=O)F)c1 685965954 PZBNNUQNOMHKTK-UHFFFAOYSA-N 284.384 2.386 70 50 CEIA Cc1cc([N+](=O)[O-])c(Cl)cc1S(=O)(=O)Cl 158734765 VSMHZEIYUAWJMB-UHFFFAOYSA-N 270.093 2.484 70 50 CEIA NC[C@@H]1CCCN1C(=O)c1cc(F)cc(C(F)(F)F)c1 160399741 UGOUZCKVRIKCSP-NSHDSACASA-N 290.260 2.408 70 50 CEIA COC[C@@H]1CCN(C(=O)CCC(=O)c2ccccc2)C1 218614109 MFKGBSWRBKYRNY-CYBMUJFWSA-N 275.348 2.144 70 50 CEIA CSc1ncccc1C(=O)N1CC[C@@H](C(C)(C)O)C1 217537433 KGKJLOWNZDNIMQ-SNVBAGLBSA-N 280.393 2.037 70 50 CEIA Cc1ccc(C)n1CC(=O)NCCn1cnc2ccccc21 218527226 OJEJBUFOECXOIM-UHFFFAOYSA-N 296.374 2.271 70 50 CEIA CCc1cc(C(=O)N2CCC[C@@H]2CN)sc1C 160125442 MNCROMUTMFRGTF-LLVKDONJSA-N 252.383 2.182 70 50 CEIA CO[C@H]1CCN(C(=O)c2ccc3ncccc3c2)C1 218372337 XPFBPYOTHFDEJL-ZDUSSCGKSA-N 256.305 2.096 70 50 CEIA O=S(=O)(F)Cc1ccc(OC(F)(F)F)cc1 675063535 WMBWYQSUXYHXMO-UHFFFAOYSA-N 258.192 2.385 70 50 CEIA CC[C@H](NC(=O)Cc1cccnc1)c1ccncc1 218540757 FQYFUDMBPSLQAZ-AWEZNQCLSA-N 255.321 2.287 70 50 CEIA O=C(CC1(n2cccc2)CCOCC1)NCc1cccnc1 218304894 URWZIYDFBFRVNQ-UHFFFAOYSA-N 299.374 2.095 70 50 CEIA C[C@H]1CN(c2ccc3nnc(C(F)F)n3n2)CC(C)(C)O1 160493170 UBTYYAMYOLRHEW-QMMMGPOBSA-N 297.309 2.066 70 50 CEIA Cc1cc(C)c(CNC(=O)[C@@H](C)n2ccnc2C)cn1 218679581 MAJDNDKDUZECFF-GFCCVEGCSA-N 272.352 2.081 70 50 CEIA CSCc1ccc(C(=O)NCCCc2cnn(C)c2)o1 218606819 AMTAYNNEKFHTPD-UHFFFAOYSA-N 293.392 2.239 70 50 CEIA CC(C)(C)OC(=O)N1CCCC[C@H]1CCS(=O)(=O)F 757115601 IDHYPMPAJMVIGX-JTQLQIEISA-N 295.376 2.465 70 50 CEIA C[C@H](NC(=O)Nc1ncco1)[C@@H](O)c1ccc(F)cc1 159659349 LBLQLGINFGDRPX-GZMMTYOYSA-N 279.271 2.057 70 50 CEIA O=C1CCc2c(ccc(S(=O)(=O)Cl)c2Cl)N1 1535473739 WCGSQINQQPAIHQ-UHFFFAOYSA-N 280.132 2.152 70 50 CEIA NC[C@@H]1CCCN1C(=O)Cc1cccc(C(F)(F)F)c1 160335533 GLKQPXCLPXBISH-LBPRGKRZSA-N 286.297 2.198 70 50 CEIA O=C1CCCCN1c1ccc(S(=O)(=O)Cl)cc1 100293735 IZLNKWGVRCTMQE-UHFFFAOYSA-N 273.741 2.131 70 50 CEIA O=C(c1cccc(S(=O)(=O)Cl)c1)c1ccccn1 95697002 VCNQOSREOAWVLH-UHFFFAOYSA-N 281.720 2.240 70 50 CEIA CCN(CC)C(=O)CCc1ccc(S(=O)(=O)F)cc1 685943924 MERRGGJWPDFIOE-UHFFFAOYSA-N 287.356 2.146 70 50 CEIA CC[C@H](NC(=O)c1cc(=O)cc(C)o1)c1nccs1 218322154 KEYGIUCZWQTJSB-JTQLQIEISA-N 278.333 2.286 70 50 CEIA COc1cc(Br)ccc1OS(=O)(=O)F 1875375920 VGUTWKCFBJAAPX-UHFFFAOYSA-N 285.090 2.051 70 50 CEIA O=S(=O)(F)Oc1ccccc1N1CCCCC1 1875375918 VCSZCOYKSLJCDT-UHFFFAOYSA-N 259.302 2.270 70 50 CEIA O=S(=O)(F)c1ncc(C(F)(F)F)cc1Cl 1857778245 RNVNLYJIMIFQDF-UHFFFAOYSA-N 263.599 2.412 70 50 CEIA O=S(=O)(F)c1c(F)c(F)c(F)c(F)c1F 137192601 IIIRAVUZGLMAHO-UHFFFAOYSA-N 250.119 2.040 70 50 CEIA C[C@@H](c1ccon1)N(C)C(=O)c1n[nH]c2ccccc12 217187845 RSHWJNWMTUUWBJ-VIFPVBQESA-N 270.292 2.384 70 50 CEIA CCc1cc(C(=O)N2CCC[C@@](C)(O)CC2)ccn1 218623448 XSUACBYQRIYWET-OAHLLOKOSA-N 262.353 2.021 70 50 CEIA CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1Cl 95712890 ALOQYFFSHSEVJH-UHFFFAOYSA-N 268.121 2.226 70 50 CEIA in-vitro CNC(=O)Nc1ccc(S(=O)(=O)Cl)c(Cl)c1 95698276 TZTBUNWIAFPNGA-UHFFFAOYSA-N 283.136 2.019 70 50 CEIA Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)F 675064936 VTEMMPBNTVTVSE-UHFFFAOYSA-N 254.286 2.147 70 50 CEIA CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 85874158 RUMMIUOXQGFCEP-UHFFFAOYSA-N 268.212 2.118 70 50 CEIA Cc1ccc(C(=O)C2CCN(S(=O)(=O)F)CC2)c(C)c1 1875374840 GXLZCDGZRKTSPI-UHFFFAOYSA-N 299.367 2.412 70 50 CEIA O=C(c1cccc([B-](F)(F)F)c1)N1CCCCC1 169746117 UKDAMTFCMHWBAR-UHFFFAOYSA-N 256.056 2.367 70 50 CEIA Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1F 97972252 RQZKQOZJMUOESI-UHFFFAOYSA-N 258.192 2.363 70 50 CEIA in-vitro Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@H]1CCCNC1 160774934 BBBGTOMQCXISPS-OLZOCXBDSA-N 274.364 2.109 70 50 CEIA O=S(=O)(Cl)c1cccc(Br)c1 59796725 PJGOLCXVWIYXRQ-UHFFFAOYSA-N 255.520 2.377 70 50 CEIA in-vitro O=S(=O)(Cl)c1sccc1Br 100004473 OPLMNCCLQDVCTP-UHFFFAOYSA-N 261.549 2.438 70 50 CEIA Nc1[nH]nc(C(=O)N2CCC[C@@H]2c2ccccn2)c1Cl 217934069 XPIXYYJVJCAJGM-SECBINFHSA-N 291.742 2.018 70 50 CEIA Cc1c(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)[nH]c2ccccc12 218588056 UAGWSRZFMNAJSC-XBFCOCLRSA-N 270.332 2.384 70 50 CEIA Cc1ccn2ncc(C(=O)N3[C@@H](C)CC[C@H]3C)c2n1 161498860 FOYSMOWTPGTCMK-PHIMTYICSA-N 258.325 2.051 70 50 CEIA Cn1cc(S(=O)(=O)Cl)c(-c2ccccc2)n1 1535543413 KCYDDIQSIDVNJB-UHFFFAOYSA-N 256.714 2.015 70 50 CEIA N#Cc1nc(-c2ccc(F)cc2)oc1S(=O)(=O)Cl 1553704781 IYDPEUWMEOXUEX-UHFFFAOYSA-N 286.671 2.280 70 50 CEIA O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)Cl 100119228 LNNFIOQFBJVJMZ-UHFFFAOYSA-N 256.066 2.176 70 50 CEIA Cc1cc(C(=O)NCCCc2csc(N)n2)c(C)o1 218301857 GDMKIHFFSKVIKB-UHFFFAOYSA-N 279.365 2.298 70 50 CEIA O=C(c1ccccc1Cc1ccccc1)N1CC(O)C1 161465994 XBBSZFSFWGRLET-UHFFFAOYSA-N 267.328 2.094 70 50 CEIA O=C(O)c1c(F)ccc(S(=O)(=O)Cl)c1Cl 101436932 DHEKVQPBPJULNG-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA Cc1c[nH]c(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)n1 216971050 BTSUVWYKCPCZFQ-UHFFFAOYSA-N 289.726 2.178 70 50 CEIA COc1cc(CCC(=O)N(C)Cc2cnccn2)ccc1C 217084696 RBZZURSAZGTPOR-UHFFFAOYSA-N 299.374 2.385 70 50 CEIA O=C(O)c1cc(S(=O)(=O)F)cc(Cl)c1Cl 148178407 KRONOBZIVMECRT-UHFFFAOYSA-N 273.068 2.350 70 50 CEIA CN1CCN(C(=O)c2ccncc2F)C[C@@H]1c1ccccc1 217213238 RZUJKXPLTRHDIV-MRXNPFEDSA-N 299.349 2.350 70 50 CEIA CC[C@@H](Cn1ccnc1)NC(=O)c1cccnc1SC 218257620 KTQYYJWTRDEKQF-NSHDSACASA-N 290.392 2.209 70 50 CEIA Cc1ccnc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1 160744720 VVQPQJSZBWVMLO-UHFFFAOYSA-N 279.303 2.427 70 50 CEIA CCC[C@H]1NC(C)=N[B-](c2ccccc2)(c2ccccc2)O1 169794828 BFGCJRRUSAQRCG-SFHVURJKSA-N 293.199 2.407 70 50 CEIA Cc1nc(NC(=O)c2cccnc2)cc(C2CC2)n1 160220467 PSMUMMIFMBULPB-UHFFFAOYSA-N 254.293 2.310 70 50 CEIA CC(=O)Nc1ccc(S(=O)(=O)F)cc1Br 238853570 KCLXIQYCFAZQSC-UHFFFAOYSA-N 296.117 2.066 70 50 CEIA COc1cc(S(=O)(=O)F)ccc1Br 675067050 XHQFOZSHZAOYKQ-UHFFFAOYSA-N 269.091 2.116 70 50 CEIA CC1(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)CCC1 1875385516 UYEGLYHYKWOFIP-UHFFFAOYSA-N 287.312 2.408 70 50 CEIA Cc1ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1 97972481 PJUPDNUBFUXJEN-UHFFFAOYSA-N 285.199 2.132 70 50 CEIA CC[C@@H](C)[C@@H](CO)NC(=O)c1cc2c(OC)cccc2[nH]1 218393944 GUKOWRKERJGDMO-QMTHXVAHSA-N 290.363 2.313 70 50 CEIA COc1ccc(-c2cccc(C(=O)N[C@@H]3CCNC3)c2)cc1 218165457 UTKATZJQNJPPCW-MRXNPFEDSA-N 296.370 2.454 70 50 CEIA O[C@H](c1cc2n(n1)CCN(C1CCCC1)C2)C1CC1 218449786 QQBAMEYTUJOHOP-HNNXBMFYSA-N 261.369 2.085 70 50 CEIA CSCc1ccc(C(=O)NCCCn2cc(C)cn2)o1 218437859 UXRACSRSPJNTFA-UHFFFAOYSA-N 293.392 2.468 70 50 CEIA COc1cccc(Cl)c1CC(=O)N[C@]1(C)CCOC1 160809053 KLNZMCNFFYEPQU-CQSZACIVSA-N 283.755 2.186 70 50 CEIA CN1CCN(C(=O)c2ccncc2F)C[C@H]1c1ccccc1 217213244 RZUJKXPLTRHDIV-INIZCTEOSA-N 299.349 2.350 70 50 CEIA C[C@H](c1ccncn1)N(C)C(=O)c1ccc(N(C)C)cc1 218584359 HYPDLDARRPRAJE-GFCCVEGCSA-N 284.363 2.376 70 50 CEIA Cc1nccc(NC(=O)N[C@@H](C)CCCO)c1Cl 159525091 ORGNOVLYINMMEZ-QMMMGPOBSA-N 271.748 2.326 70 50 CEIA Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Cl 100032259 YOZYVZVQEADZEV-UHFFFAOYSA-N 270.741 2.417 70 50 CEIA O=C(N1CCC[C@@H]1c1ccccn1)C1(Cn2ccnc2)CC1 218160944 JCXDJLBDBFOAPM-OAHLLOKOSA-N 296.374 2.422 70 50 CEIA CC1(C)OC(=O)C[C@@H]1C(=O)NCCC1=CCCCC1 218122416 LKKWQNMKWQOOTD-GFCCVEGCSA-N 265.353 2.335 70 50 CEIA biogenic O=S(=O)(Cl)c1cnn(-c2nc3ccccc3s2)c1 112465168 KCKDDVHEWBZRKJ-UHFFFAOYSA-N 299.764 2.410 70 50 CEIA CN(C)c1ccccc1C(=O)N1CCC(c2cc[nH]n2)CC1 217173259 HOASNGYEUSXTSW-UHFFFAOYSA-N 298.390 2.496 70 50 CEIA Cc1cnccc1CNC(=O)c1cc(C)n(C)c1C 218097628 QAILZRBJEACIPA-UHFFFAOYSA-N 257.337 2.275 70 50 CEIA CC1(C)Cc2cccc(OCCCS(=O)(=O)F)c2O1 675065025 XJTIHUXIMYYLNY-UHFFFAOYSA-N 288.340 2.468 70 50 CEIA CCOC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F 32098890 VDPKUXGAEQOPME-UHFFFAOYSA-N 298.238 2.092 70 50 CEIA in-vitro Cc1conc1NC(=O)NC[C@H]1CCO[C@H]1C(C)C 159645236 OTSBBOZGVKELPZ-MNOVXSKESA-N 267.329 2.166 70 50 CEIA Nc1cccc(C(=O)N2CCC(c3ccncc3)CC2)n1 217203935 VSQAMLKOBNDQBB-UHFFFAOYSA-N 282.347 2.079 70 50 CEIA O=C1Nc2ccc(S(=O)(=O)Cl)c3cccc1c23 100153246 HBGOGAFJKXIXKJ-UHFFFAOYSA-N 267.693 2.333 70 50 CEIA CC(=O)N1CC(Nc2ccc(C)c3ncccc23)=CC1=O 218446332 AMQYIZITWLXTIK-UHFFFAOYSA-N 281.315 2.228 70 50 CEIA Cc1cc(Oc2ccc(NC(=O)c3cn[nH]c3)cc2)n[nH]1 160424421 IXSUUTAJBOTWBP-UHFFFAOYSA-N 283.291 2.486 70 50 CEIA O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1ccc(Cl)s1 218508216 HLHXZCNTSBZBLI-CSMHCCOUSA-N 257.742 2.309 70 50 CEIA Cn1cc(NC(=O)c2cc(-c3cccs3)nn2C)cn1 218382255 GXSOTHQYNGAIIW-UHFFFAOYSA-N 287.348 2.134 70 50 CEIA CCCCC(=O)Nc1ccc(OS(=O)(=O)F)cc1 1875385024 LDJCEDRIFRWFBJ-UHFFFAOYSA-N 275.301 2.408 70 50 CEIA O=C(CCc1cc(Cl)no1)N[C@H](CO)c1ccccc1 218335830 AXECOXGMHAEFOO-GFCCVEGCSA-N 294.738 2.110 70 50 CEIA C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)[C@@H]1CSCN1 161243184 DJXDKHBPVKSEJY-QKCSRTOESA-N 294.395 2.193 70 50 CEIA CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccc(N(C)C)nc1)C2 217780546 GVHNMXLCMITZGN-FOLVSLTJSA-N 275.396 2.004 70 50 CEIA C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F 169807298 XBHPFCIWRHJDCP-UHFFFAOYSA-N 298.358 2.460 70 50 CEIA in-vitro CC(C)(C)OC(=O)N1CCO[C@H](CCBr)C1 117529891 GAQFXOIDFLTGPV-SECBINFHSA-N 294.189 2.407 70 50 CEIA CCc1c(C(=O)N[C@H]2CC[C@H](N)C2)[nH]c2ccccc12 216740542 NUFJCUXTMDPIET-QWRGUYRKSA-N 271.364 2.340 70 50 CEIA C[C@@H]1SCCN(C(=O)[C@@H](C)N)[C@H]1c1ccccc1 161183698 WDFLAGBGGBCVFL-NTZNESFSSA-N 264.394 2.039 70 50 CEIA CNC[C@H]1CCCN1C(=O)COCc1ccccc1Cl 161165445 UZQBEXATGXQDGD-CYBMUJFWSA-N 296.798 2.067 70 50 CEIA CC(C)(C)OC(=O)Nc1ccnc(S(=O)(=O)F)c1 1857787337 WVFVPCMFHKHDQX-UHFFFAOYSA-N 276.289 2.087 70 50 CEIA Cc1oncc1C(=O)N1CC(c2nc3ccccc3[nH]2)C1 217478951 VSSWJMGOGSZWDU-UHFFFAOYSA-N 282.303 2.099 70 50 CEIA O=S(=O)(F)Oc1ccc(Oc2cccnc2)cc1 1875374111 AYJSKOINMKOBSZ-UHFFFAOYSA-N 269.253 2.467 70 50 CEIA Cc1c(Br)cccc1S(=O)(=O)F 150115216 XXPKDPRQGYSIJJ-UHFFFAOYSA-N 253.092 2.416 70 50 CEIA O=S(=O)(OCC(F)(F)C(F)(F)F)C(F)(F)F 95681898 QHZUUSNAUOEJBB-UHFFFAOYSA-N 282.108 2.050 70 50 CEIA Cn1cccc1C(=O)NCCc1noc(C2CCCC2)n1 218158496 AGULWJPBGXJFJV-UHFFFAOYSA-N 288.351 2.038 70 50 CEIA COC(=O)CCNC(=O)CC1(n2cccc2)CCCCC1 218470477 JSDPNKILLFOPND-UHFFFAOYSA-N 292.379 2.217 70 50 CEIA Cc1n[nH]c([C@@H]2CCCN2C(=O)c2cc(C)oc2C)n1 217742707 SVIYPKZFWHBTOL-LBPRGKRZSA-N 274.324 2.300 70 50 CEIA CCOc1ccc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3OC)cn1 216958205 BUGSPYWHIZEEON-FOLVSLTJSA-N 276.380 2.337 70 50 CEIA O=C([C@@H]1C[C@@H]1c1c(F)cccc1Cl)N1CCNCC1 159438763 QSCRBOBHISYGGG-VHSXEESVSA-N 282.746 2.014 70 50 CEIA COC[C@H]1CCN(C(=O)CCC(=O)c2ccccc2)C1 218614191 MFKGBSWRBKYRNY-ZDUSSCGKSA-N 275.348 2.144 70 50 CEIA O=c1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2o1 66112512 RHZZAJVDTLUWRD-UHFFFAOYSA-N 294.206 2.021 70 50 CEIA in-vitro COCCN1C[C@H](Cc2ccc(Cl)cc2)CC1=O 218760886 RJRATEHHGFJDCH-GFCCVEGCSA-N 267.756 2.377 70 50 CEIA CC[C@@H](C)CS(=O)(=O)N1C[C@H](C)Oc2ncccc21 161205346 QXHSMSQVURQVEV-MNOVXSKESA-N 284.381 2.045 70 50 CEIA CN(CCC[C@@H]1CCCO1)C(=O)c1ccc(CO)cc1 218243120 HEPZWCFIGPQTJJ-OAHLLOKOSA-N 277.364 2.210 70 50 CEIA Cc1cc(C[C@H](C)NC(=O)Cc2ccsc2)n[nH]1 161071112 MIJJCBGRAHHURO-VIFPVBQESA-N 263.366 2.070 70 50 CEIA CC[C@H](C)CS(=O)(=O)N1C[C@H](C)Oc2ncccc21 161205417 QXHSMSQVURQVEV-QWRGUYRKSA-N 284.381 2.045 70 50 CEIA F[B-](F)(F)c1cccc(I)c1 169746132 CVFPPXRWWRHDML-UHFFFAOYSA-N 270.808 2.346 70 50 CEIA in-vitro CCc1nc(CN2CCc3c([nH]c4ccccc34)C2)n[nH]1 159570175 OLTWELFBPPNOET-UHFFFAOYSA-N 281.363 2.407 70 50 CEIA CC1(C)C(C(=O)NS(=O)(=O)c2ccsc2)C1(C)C 160065450 LLSCDDQZPYTMGO-UHFFFAOYSA-N 287.406 2.235 70 50 CEIA O=C(c1cc(C2CC2)on1)N1CC[C@]2(O)CCCC[C@@H]2C1 160347225 QFEPJBGCKAFIPU-MLGOLLRUSA-N 290.363 2.319 70 50 CEIA CCO[C@@H]1COCC[C@H]1NC1CCN(C2CCCC2)CC1 218766245 WGPYHOZLVPCQTC-IAGOWNOFSA-N 296.455 2.177 70 50 CEIA COc1ccc(/C(C)=C/C(=O)N2CCC[C@@H]2CN)cc1 160219323 JXFJBXDVSUCQPA-IEZBTEQYSA-N 274.364 2.048 70 50 CEIA Cc1cc(C)nc(NC(=O)N[C@H](CO)Cc2ccccc2)c1 160444315 KGDIRRHTYMHAIO-HNNXBMFYSA-N 299.374 2.424 70 50 CEIA CN1CCC2(CC1)CCN(C(=O)c1ccc(F)cc1O)C2 218119634 CSQZUFSPFCUIFL-UHFFFAOYSA-N 292.354 2.089 70 50 CEIA O=C(Cc1c[nH]cn1)N1CCCC[C@@H]1c1ccccn1 217693568 KHXSMXWCPXMTER-CQSZACIVSA-N 270.336 2.101 70 50 CEIA O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1Cl 100007562 BYKPVHSGMXQEEY-UHFFFAOYSA-N 256.066 2.176 70 50 CEIA COc1ccc(Cl)cc1/C=C/C(=O)N1CCCNCC1 160856621 LLNPGGAWIGWTHA-ZZXKWVIFSA-N 294.782 2.184 70 50 CEIA O=S(=O)(F)c1cc(F)c(Br)cc1F 238852563 GNQDVMYHQBZJEY-UHFFFAOYSA-N 275.045 2.386 70 50 CEIA OCC1(CNCc2c[nH]nc2-c2cccnc2)CCCC1 160109892 XJOZJHYEVHKUEA-UHFFFAOYSA-N 286.379 2.114 70 50 CEIA COc1ccc(NC2=CC(=O)N(C(C)=O)C2)cc1Cl 218489551 YUSBOXLNMOWJJJ-UHFFFAOYSA-N 280.711 2.033 70 50 CEIA N#Cc1ccc(S(=O)(=O)F)c(C(F)(F)F)c1 238853872 LMDRUZVDZPLFNV-UHFFFAOYSA-N 253.176 2.235 70 50 CEIA CC1=NN(CC(C)C)C(=O)[C@H]1C(=O)Nc1ccc(C)s1 160160497 YNLOCABOYGHUND-GFCCVEGCSA-N 293.392 2.485 70 50 CEIA CCOc1ccc(S(=O)(=O)Cl)cc1OCC 100344562 NWZSKQICFWXUHC-UHFFFAOYSA-N 264.730 2.412 70 50 CEIA NC(=O)c1cc(N[C@@H]2CCCc3cc(N)ccc32)ccn1 159490265 INSUHYDFMONDAJ-CQSZACIVSA-N 282.347 2.252 70 50 CEIA Cc1ccc2cc(C(=O)N3CCC[C@@H]3CN)c(C)nc2c1 160317452 NAWAVJFQCQBPCH-CQSZACIVSA-N 283.375 2.415 70 50 CEIA COc1ccc([C@@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 218104904 PDOGOXFDIDEVGW-LBPRGKRZSA-N 286.283 2.398 70 50 CEIA biogenic O=C([C@H]1C[C@H]1c1c(F)cccc1Cl)N1CCNCC1 159438370 QSCRBOBHISYGGG-ZJUUUORDSA-N 282.746 2.014 70 50 CEIA O=C(NCc1ccncn1)c1ccc(OC(F)F)cc1 218615458 QFAIPBUIAOTARL-UHFFFAOYSA-N 279.246 2.008 70 50 CEIA COc1cc(S(=O)(=O)Cl)ccc1Br 100153538 APCCBOUSWYTPJQ-UHFFFAOYSA-N 285.546 2.385 70 50 CEIA in-vitro CC[C@@H](NC(=O)CCc1cccnc1)c1ccnn1C 218143770 LPUMQMMMQFDVOC-CYBMUJFWSA-N 272.352 2.015 70 50 CEIA Cc1cccnc1CN(C)c1cc(C2CC(O)C2)ncn1 218526881 JIXMKMGHUAVZRF-UHFFFAOYSA-N 284.363 2.055 70 50 CEIA COc1ccc2oc(CNC(=O)c3cccc(C)n3)nc2c1 217999692 PKFSOCRONCWKIR-UHFFFAOYSA-N 297.314 2.470 70 50 CEIA CC[C@@H](NC(=O)Cn1cnc(C)c1C)c1ccncc1 218022749 PDQASRZQXJSXLG-CQSZACIVSA-N 272.352 2.162 70 50 CEIA O=C(O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1F 100517811 AAZIYDTWXBAGLW-UHFFFAOYSA-N 291.058 2.244 70 50 CEIA O=C(NC1CCCC1)c1csc(S(=O)(=O)Cl)c1 100456352 SSYOEPBMCHBXKG-UHFFFAOYSA-N 293.797 2.348 70 50 CEIA in-vitro Cc1n[nH]c(C)c1[C@H](C)NC(=O)Cc1ccc(O)c(F)c1 216987143 MSNZDJCYNXMFSK-QMMMGPOBSA-N 291.326 2.291 70 50 CEIA CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1c(C)nc3ccccn13)C2 217151521 DFAUDAYIPVYFQA-HALDLXJZSA-N 285.391 2.500 70 50 CEIA O=S(=O)(F)Oc1ccc(-c2nccs2)cc1 1875374709 YEQQWJLFEOJQBJ-UHFFFAOYSA-N 259.283 2.403 70 50 CEIA CC[C@@H](C(=O)N(C)CCC1CCOCC1)n1cccn1 218139195 OPUDCLGFKHSCPC-AWEZNQCLSA-N 279.384 2.109 70 50 CEIA Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@@H]2CSCN2)C1 161288320 HMIULWTWDUSKCS-NFAWXSAZSA-N 290.432 2.362 70 50 CEIA CCCCS(=O)(=O)N[C@@H](CC)c1nccs1 159987278 JORLMIHJJUKITO-VIFPVBQESA-N 262.400 2.314 70 50 CEIA O=S(=O)(F)Oc1cccc(Oc2cccnc2)c1 1875375639 HFDYEXQQPDQJSL-UHFFFAOYSA-N 269.253 2.467 70 50 CEIA O=S(=O)(F)c1ccc(F)c(Br)c1 238857291 YQLURXSMDKDOKW-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA CC(C)n1cncc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C 217378990 RQFSDPUELXEQPJ-FOLVSLTJSA-N 276.428 2.236 70 50 CEIA CC(C)c1cc(=O)n(Cc2nc(C(C)(C)C)no2)cn1 160677047 HDNQYSZBYICMRK-UHFFFAOYSA-N 276.340 2.096 70 50 CEIA N[C@@H]1CCN(C(=O)c2cc(C3CC3)nc3ccc(F)cc23)C1 160238351 HSGPWEXZYRGQMW-GFCCVEGCSA-N 299.349 2.425 70 50 CEIA Cc1nc([C@@H](C)NC(=O)CN2CCCCCC2=O)cs1 217187280 CZOBNJWNVZFTPR-SNVBAGLBSA-N 295.408 2.031 70 50 CEIA CNC[C@H]1CCCN1C(=O)c1cc(C)n(C2CC2)c1C 161275067 QRIQEWWUCSCJMK-CQSZACIVSA-N 275.396 2.264 70 50 CEIA Cc1conc1NC(=O)NC[C@H]1CCO[C@@H]1C(C)C 159644987 OTSBBOZGVKELPZ-GHMZBOCLSA-N 267.329 2.166 70 50 CEIA CNC[C@H]1CCCN1C(=O)/C=C/c1cc(C)ccc1OC 161313245 CSNXZFAFUFHLOM-LOWQCSRCSA-N 288.391 2.227 70 50 CEIA CC[C@H](N)C(=O)N1C[C@H](c2ccccc2C)OC[C@@H]1C 161470368 WCDSXEGDEWFLSD-AEGPPILISA-N 276.380 2.021 70 50 CEIA CCC[C@@H]1NC(C)=N[B-](c2ccccc2)(c2ccccc2)O1 169794827 BFGCJRRUSAQRCG-GOSISDBHSA-N 293.199 2.407 70 50 CEIA O=CNc1cccc2c(S(=O)(=O)Cl)cccc12 72399852 CINVSSZEEOERHL-UHFFFAOYSA-N 269.709 2.336 70 50 CEIA in-vitro COC(=O)C[C@H](c1ccsc1)c1c(O)cc(C)oc1=O 218553707 RFURPABKGDSXPW-SNVBAGLBSA-N 294.328 2.410 70 50 CEIA O=C(Cc1cccnc1)NCc1nncn1C1CCCCC1 218460717 GVMRKNZHRPCUEL-UHFFFAOYSA-N 299.378 2.037 70 50 CEIA CC1(C)C[C@H](NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1 159770528 CFZCNVQNCIVFPO-ZDUSSCGKSA-N 298.342 2.407 70 50 CEIA O=C(O)c1cc(Cl)cc(S(=O)(=O)Cl)c1F 100514488 IIBGASARFLHIPQ-UHFFFAOYSA-N 273.068 2.105 70 50 CEIA Cc1ccc([C@H](C)NC(=O)C(=O)c2ccco2)cn1 218161896 ONBKYFIJCZAPSY-JTQLQIEISA-N 258.277 2.043 70 50 CEIA CC(C)(C(=O)N[C@H]1C[C@@H]2OCC[C@H]12)c1ccccc1 218533276 KIHJWXUXNNMYCP-RDBSUJKOSA-N 259.349 2.258 70 50 CEIA C[C@@H](N)C(=O)N1CCS[C@H](C)[C@@H]1c1ccccc1 161183558 WDFLAGBGGBCVFL-NQBHXWOUSA-N 264.394 2.039 70 50 CEIA CC1(CNC(=O)CCCC(=O)c2ccccc2)COC1 217495769 NDINJPQSPPOSHV-UHFFFAOYSA-N 275.348 2.192 70 50 CEIA COC[C@H]1CCN(C(=O)c2ccccc2N2CCCC2)C1 218565742 NSNABKNWNUJAJZ-AWEZNQCLSA-N 288.391 2.395 70 50 CEIA O=c1[nH]c2cc3c(cc2cc1CN1CCCCC1)OCO3 218523071 MNTKNYVXMUGWAP-UHFFFAOYSA-N 286.331 2.243 70 50 CEIA O=S(=O)(F)N1CCc2c(Cl)cc(F)cc2C1 1875375293 XSEUXUWPRNFYED-UHFFFAOYSA-N 267.684 2.052 70 50 CEIA O=C(N[C@@H]1CCCN(Cc2cccnc2)C1)C1CCCC1 218383819 KJTAERNLBNNHHE-MRXNPFEDSA-N 287.407 2.352 70 50 CEIA CN(Cc1cc(C2CC2)[nH]n1)C(=O)c1ncc(F)cc1F 218102405 HAZXCXNLULGQTO-UHFFFAOYSA-N 292.289 2.233 70 50 CEIA CCNC(=O)Nc1ccc(S(=O)(=O)Cl)c(Cl)c1 95698293 MHLSQSCMMCMLFD-UHFFFAOYSA-N 297.163 2.409 70 50 CEIA O=C(CC1(n2cccc2)CCOCC1)Nc1nccs1 218220005 VVKXVBGFCRPMIR-UHFFFAOYSA-N 291.376 2.479 70 50 CEIA CCc1nc(N[C@@H]2COCC[C@@H]2OCC2CC2)ncc1C 218438307 AVYFRDPJRJOWKE-CABCVRRESA-N 291.395 2.343 70 50 CEIA O=S(=O)(F)Oc1cccc(-c2ccncc2)c1 1875374152 CMDDKBWKECYKAJ-UHFFFAOYSA-N 253.254 2.342 70 50 CEIA CCN(Cc1nccn1C)C(=O)c1ccc(OC)c(C)c1 217995867 ZXGYDUWGCNPSLE-UHFFFAOYSA-N 287.363 2.399 70 50 CEIA C[C@@H]1Cc2cc(F)ccc2[C@@H](C)N1S(=O)(=O)F 1875374753 DFRKHVFUISWBII-HTQZYQBOSA-N 261.293 2.348 70 50 CEIA COCCN1C[C@@H](Cc2ccc(Cl)cc2)CC1=O 218760846 RJRATEHHGFJDCH-LBPRGKRZSA-N 267.756 2.377 70 50 CEIA O=S(=O)(Oc1ccc(F)cc1F)C(F)(F)F 59159734 HDPFJBUPWOYJFO-UHFFFAOYSA-N 262.155 2.193 70 50 CEIA in-vitro Nc1[nH]nc(C(=O)N2CCC[C@H]2c2ccccn2)c1Cl 217934142 XPIXYYJVJCAJGM-VIFPVBQESA-N 291.742 2.018 70 50 CEIA CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)Cl)cc21 118357610 HMFHDKLYJLEKDU-UHFFFAOYSA-N 287.768 2.258 70 50 CEIA O=C(CCc1cccnc1)NCCCc1ccccn1 218071919 IQOMXDLZYZHORD-UHFFFAOYSA-N 269.348 2.158 70 50 CEIA CC[C@@H](NC(=O)CC1Cc2ccccc2C1)C1CC(O)C1 218070523 OINZIVJWKLDHPP-OFLPRAFFSA-N 287.403 2.457 70 50 CEIA N[C@H]1CC[C@H](NC(=O)c2csc(-c3cccs3)n2)C1 216707500 ONHMAKXXFZOLHD-IUCAKERBSA-N 293.417 2.481 70 50 CEIA COc1c(C)cnc(Cn2cnc(C(C)C)cc2=O)c1C 160672108 JSJVEQBQBZRCNT-UHFFFAOYSA-N 287.363 2.435 70 50 CEIA O=S(=O)(Cl)c1ccc(Br)s1 32098757 WGYBIEOLAFYDEC-UHFFFAOYSA-N 261.549 2.438 70 50 CEIA in-vitro O=C(O)c1cc(Cl)cc(S(=O)(=O)F)c1Cl 675065978 UAPKEIGGQPHAPM-UHFFFAOYSA-N 273.068 2.350 70 50 CEIA O=C(Nc1ccc(CC(F)(F)F)cc1)[C@H]1CSCN1 160296912 LNIWIEAQBGDIAE-SNVBAGLBSA-N 290.310 2.392 70 50 CEIA Cc1c[nH]c(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)n1 217858282 MKNOMAWZGBFVNJ-LBPRGKRZSA-N 273.311 2.487 70 50 CEIA CC[C@H](N)C(=O)N1C[C@@H](c2ccccc2C)OC[C@@H]1C 161470466 WCDSXEGDEWFLSD-QEJZJMRPSA-N 276.380 2.021 70 50 CEIA COc1ccc(OS(=O)(=O)F)c(C(F)(F)F)c1 1875389977 BOMOHRAOEUDMEG-UHFFFAOYSA-N 274.191 2.307 70 50 CEIA Cc1ccc2c(c1)C[C@H](C(=O)NCCc1ncccc1C)N2 217059430 ZUWPLWXHKHETRQ-QGZVFWFLSA-N 295.386 2.394 70 50 CEIA CCc1nccn1CCCNC(=O)c1n[nH]c2ccccc12 217470700 ACROHNDNGGSRBR-UHFFFAOYSA-N 297.362 2.142 70 50 CEIA CNC[C@@H]1CCCN1C(=O)COCc1ccccc1Cl 161165334 UZQBEXATGXQDGD-ZDUSSCGKSA-N 296.798 2.067 70 50 CEIA CCCn1ncnc1[C@@H](C)NC(=O)c1n[nH]c2ccccc12 218456383 RKBPKCOAKXEURT-SNVBAGLBSA-N 298.350 2.055 70 50 CEIA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)C(=O)c1ccccc1 217144359 KUILYMCIWLNQCV-SECBINFHSA-N 271.320 2.087 70 50 CEIA O=C(O)CCCOc1ccc(S(=O)(=O)F)cc1Cl 675066514 MFUFNOPIJJEMEX-UHFFFAOYSA-N 296.703 2.242 70 50 CEIA CNc1nc(C(=O)N[C@H](C)c2csc(C)n2)cs1 217007685 HDDUYGBGVIOSNH-ZCFIWIBFSA-N 282.394 2.441 70 50 CEIA CN(C(=O)c1ccc(F)cc1O)C1CCSCC1 218281520 VEUVOGZXUCPUIH-UHFFFAOYSA-N 269.341 2.499 70 50 CEIA CCOP(=O)(OCC)C1(S(=O)(=O)F)CC1 2325904096 YYCKROHCALVBGF-UHFFFAOYSA-N 260.223 2.042 70 50 CEIA Cc1nc(Cl)sc1C(=O)NCc1ccccn1 218445195 WMMNUQBQIRLZBX-UHFFFAOYSA-N 267.741 2.430 70 50 CEIA CC(C)N(C)C(=O)CCc1ccc(S(=O)(=O)F)cc1 1340194902 FDRAHRRSKQWBPJ-UHFFFAOYSA-N 287.356 2.144 70 50 CEIA CC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)F)CC1 407986038 ZYDZLILDKNGKQU-JTQLQIEISA-N 295.376 2.323 70 50 CEIA O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Cl 98009742 LYESTQKHIPXVIK-UHFFFAOYSA-N 256.066 2.176 70 50 CEIA in-vitro COC(=O)c1sc(Cl)cc1S(=O)(=O)Cl 98050247 GDKPWFMFFKPATJ-UHFFFAOYSA-N 275.134 2.116 70 50 CEIA in-vitro O=C(NCC1CC1)c1cc(-n2cnnc2)ccc1Cl 218315374 KXBBAAWTKPXVJM-UHFFFAOYSA-N 276.727 2.061 70 50 CEIA CCOC(=O)Nc1ccc(S(=O)(=O)Cl)cc1 100009759 QIJQSTNYYPTNBF-UHFFFAOYSA-N 263.702 2.183 70 50 CEIA O=S(=O)(F)c1ccc(CBr)cc1 100191622 WWAPDVQUZYCNCR-UHFFFAOYSA-N 253.092 2.240 70 50 CEIA O=C([C@@H]1C[C@H]1c1c(F)cccc1Cl)N1CCNCC1 159438623 QSCRBOBHISYGGG-NXEZZACHSA-N 282.746 2.014 70 50 CEIA Cc1cc2c(c(=O)o1)[C@@H](c1ccc(O)cc1)CC(=O)O2 218104041 GXYISIYTMCMEIR-LLVKDONJSA-N 272.256 2.095 70 50 CEIA biogenic CCOc1ccc(NC(=O)NCC(F)(F)F)cn1 160703217 OZFQWGOICPMDKW-UHFFFAOYSA-N 263.219 2.164 70 50 CEIA CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1cc(N)[nH]n1 217475385 MPIHAPSGNKYPMZ-QGZVFWFLSA-N 298.390 2.432 70 50 CEIA CCN(CC1CCOCC1)C(=O)c1ccc(O)c(F)c1 218180125 YPDRJSSGASAWON-UHFFFAOYSA-N 281.327 2.420 70 50 CEIA O=S(=O)(Cl)c1cccc(-c2ncccn2)c1 100374191 IGZSWRUGAYXXJV-UHFFFAOYSA-N 254.698 2.071 70 50 CEIA CC(C)c1ccc2c(c1)CN(S(=O)(=O)F)CC2 1875374631 BEXZTJOKJWKBSN-UHFFFAOYSA-N 257.330 2.382 70 50 CEIA CN(Cc1cc(C2CC2)on1)C(=O)[C@H]1CCC[C@@H](O)C1 218667732 LKOAYZCMWDTMGU-WCQYABFASA-N 278.352 2.062 70 50 CEIA CN(CCn1ccnc1)Cc1nc2c(s1)CCCC2 159866658 VTYOEFJEPZSQAM-UHFFFAOYSA-N 276.409 2.350 70 50 CEIA CNC[C@@H]1CCCN1C(=O)c1cc(C)n(C2CC2)c1C 161275192 QRIQEWWUCSCJMK-AWEZNQCLSA-N 275.396 2.264 70 50 CEIA Cc1nnc([C@@H](C)NC(=O)c2ccc3cc[nH]c3c2)o1 218128305 VIQHAJRQQFNGFL-MRVPVSSYSA-N 270.292 2.350 70 50 CEIA CCn1nnc2cc(C(=O)NCC3(C4CC4)CC3)ccc21 159940788 WJQRHHUPMXKNCV-UHFFFAOYSA-N 284.363 2.371 70 50 CEIA CCOC(=O)c1c(C)oc(C)c1S(=O)(=O)Cl 95707905 OPVQUCBSIFLMKM-UHFFFAOYSA-N 266.702 2.001 70 50 CEIA in-vitro Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)Cl 59681414 BWTNVYNSLQCXRC-UHFFFAOYSA-N 273.741 2.049 70 50 CEIA NC(=S)c1ccc(C(=O)NCC2(C3CC3)CC2)cc1 159939479 MUTGFTKQHGHSFO-UHFFFAOYSA-N 274.389 2.241 70 50 CEIA Nc1ncccc1CNC(=O)CCCc1ccc(F)cc1 218653290 ZSNNDDKWJRHFTN-UHFFFAOYSA-N 287.338 2.442 70 50 CEIA CN(C(=O)c1cc2ccccc2o1)[C@@H](CN)C1CC1 159800567 OJWURUNLQVTSBE-LBPRGKRZSA-N 258.321 2.242 70 50 CEIA CC(=O)N1CC(Nc2cccc3ccc(C)nc23)=CC1=O 218555085 RANIGUFBCODLGU-UHFFFAOYSA-N 281.315 2.228 70 50 CEIA CN(C)C(C)(C)CNc1nnc(C(F)(F)F)s1 160327727 FLIMSXVICIIFQT-UHFFFAOYSA-N 268.308 2.309 70 50 CEIA O=S(=O)(F)Oc1cccc(N=S2(=O)CCCC2)c1 1875375938 WEOZJEANVCZEBK-UHFFFAOYSA-N 293.341 2.173 70 50 CEIA COc1c(F)c(F)c(S(=O)(=O)Cl)c(F)c1F 100470321 BHLCFDPXMFGGOH-UHFFFAOYSA-N 278.610 2.179 70 50 CEIA COCC(=O)N[C@@H]1CCCc2c1[nH]c1ccc(OC)cc21 217710556 HYXQOFXVJGZYAQ-CQSZACIVSA-N 288.347 2.317 70 50 CEIA biogenic Cc1ccc2cc(C(=O)N3CCC[C@H]3CN)c(C)nc2c1 160317602 NAWAVJFQCQBPCH-AWEZNQCLSA-N 283.375 2.415 70 50 CEIA COCCC[C@H]1CCCCN1C(=O)C(=O)c1ccco1 217673986 IGFIHGCUKBAKIQ-GFCCVEGCSA-N 279.336 2.270 70 50 CEIA Cc1cccnc1NCCNC(=O)CCc1cccc(O)c1 218527090 UHBWOUPEUNKKTJ-UHFFFAOYSA-N 299.374 2.257 70 50 CEIA O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1Cl 59640826 SEWNAJIUKSTYOP-UHFFFAOYSA-N 256.066 2.176 70 50 CEIA in-vitro NC(=O)c1cc(N[C@H]2CCCc3cc(N)ccc32)ccn1 159490170 INSUHYDFMONDAJ-AWEZNQCLSA-N 282.347 2.252 70 50 CEIA O=C(c1ccc([B-](F)(F)F)cc1)N1CCCCC1 169746045 NGFUMVZVRLNUQV-UHFFFAOYSA-N 256.056 2.367 70 50 CEIA in-vitro C1=C[C@H]2Oc3ccccc3[SiH](c3ccccc3)[C@@H]2C=C1 230096011 WAROJXYLQDBJHR-LSOHHRALSA-N 276.411 2.285 70 50 CEIA COC(=O)C[C@@H](c1ccsc1)c1c(O)cc(C)oc1=O 218554502 RFURPABKGDSXPW-JTQLQIEISA-N 294.328 2.410 70 50 CEIA O=C(Cc1cccnc1)NCc1ccc2c(c1)OCCCO2 218082068 LRFUNJUCKWCIOF-UHFFFAOYSA-N 298.342 2.102 70 50 CEIA COc1ccccc1C[C@H](C)CC(=O)N1CCC[C@H]1CN 160146352 DWMFQZLYZKELJG-ZFWWWQNUSA-N 290.407 2.214 70 50 CEIA CCn1nc(CNC(=O)Cc2cccnc2)c2ccccc21 218367782 RPSGULKTXBGKJC-UHFFFAOYSA-N 294.358 2.310 70 50 CEIA CSCCC(=O)NCc1ccc2c(c1)nc(C)n2C 217011439 WNEBMTSMMUICLT-UHFFFAOYSA-N 277.393 2.251 70 50 CEIA Cc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)F 1875374628 AUCQVZVTRANEQP-UHFFFAOYSA-N 297.355 2.135 70 50 CEIA CN(C)c1ccc(CC[C@H]2COc3ccccc3O2)nn1 218475858 XSJFVGRZZRCWHT-ZDUSSCGKSA-N 285.347 2.315 70 50 CEIA CC[C@H](N)C(=O)N1C[C@H](c2ccccc2C)C[C@H]1C 161294103 RMHVRTBOWQQXIN-NFAWXSAZSA-N 260.381 2.437 70 50 CEIA COc1ccccc1[C@H]1CCCN1C(=O)Cc1c[nH]cn1 216962972 OFYQUJGAAOKBFZ-CQSZACIVSA-N 285.347 2.325 70 50 CEIA O=[N+]([O-])c1ccc(S(=O)(=O)F)c(C(F)(F)F)c1 139952940 HGJPIAARELAQFA-UHFFFAOYSA-N 273.163 2.272 70 50 CEIA Cc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 216885004 CLBUHLBWRCRWAY-UHFFFAOYSA-N 259.338 2.227 70 50 CEIA Cc1ccc(C(=O)Cl)cc1S(=O)(=O)Cl 142911224 BSHLCKNAKRLVSS-UHFFFAOYSA-N 253.106 2.302 70 50 CEIA CC(C)(C)Nc1cc(F)c(S(=O)(=O)F)cc1N 390822093 BJAOURQEJBDISE-UHFFFAOYSA-N 264.297 2.277 70 50 CEIA Cc1nccc(NC(=O)N2CC[C@@H]([C@@H](C)O)C2)c1Cl 159867945 BKGQEVDSHCSRHM-NXEZZACHSA-N 283.759 2.278 70 50 CEIA O=C(Nc1ccc(OS(=O)(=O)F)cc1)C1CCCC1 1875385657 YEIKVNPAUVGRBM-UHFFFAOYSA-N 287.312 2.408 70 50 CEIA COc1cc(OC)nc(N[C@@H]2CCc3ccccc3C2)n1 159784029 ARVYDHRCUYIKOZ-CYBMUJFWSA-N 285.347 2.463 70 50 CEIA CCc1ccc(CN(C)C(=O)c2cccn2C)nc1 218118587 YJBTYKRCYMVPKJ-UHFFFAOYSA-N 257.337 2.255 70 50 CEIA Cc1cc(C)n(-c2ccc(S(=O)(=O)Cl)cc2)n1 100009642 MYKMFSJLSQTYNU-UHFFFAOYSA-N 270.741 2.417 70 50 CEIA O=C([C@@H]1CCCO1)N1CCC2(CC1)CNc1ccccc12 217078605 BDICLYOPCKSHFB-HNNXBMFYSA-N 286.375 2.151 70 50 CEIA COc1ccc(/C(C)=C/C(=O)N2CCC[C@H]2CN)cc1 160219463 JXFJBXDVSUCQPA-WONIAPNHSA-N 274.364 2.048 70 50 CEIA CCOCCC(=O)N(C)Cc1cc(C(C)C)no1 218737456 UPQHORNPOZISQX-UHFFFAOYSA-N 254.330 2.183 70 50 CEIA O=C(c1cc(C2CC2)on1)N1CC[C@@]2(O)CCCC[C@@H]2C1 160347363 QFEPJBGCKAFIPU-WBMJQRKESA-N 290.363 2.319 70 50 CEIA Cc1cccc2c1CCN2C(=O)[C@H]1CCn2ccnc2C1 160986021 DCWNAOBJTMRTIA-ZDUSSCGKSA-N 281.359 2.343 70 50 CEIA O=[N+]([O-])c1cc(S(=O)(=O)F)c(Cl)cc1F 238857259 YLXOKRJZHGRMJF-UHFFFAOYSA-N 257.601 2.046 70 50 CEIA CCN1C(=O)c2cccc3c(S(=O)(=O)F)ccc1c23 675064156 CJASAAXIEYBBHK-UHFFFAOYSA-N 279.292 2.478 70 50 CEIA O=C(Nc1ccc(OS(=O)(=O)F)cc1)C1CCC1 1875385631 XUBPIURIIXSVNS-UHFFFAOYSA-N 273.285 2.018 70 50 CEIA CSc1ncccc1C(=O)N1CC[C@H](C(C)(C)O)C1 217537530 KGKJLOWNZDNIMQ-JTQLQIEISA-N 280.393 2.037 70 50 CEIA OC1CC(c2cc(NCCOc3ccccc3)ncn2)C1 218500083 SWWZLVIIETUTDI-UHFFFAOYSA-N 285.347 2.206 70 50 CEIA COC[C@@H]1CCN(C(=O)COc2cccc(C)c2C)C1 218565477 VDBGYPSNCYUDOH-CQSZACIVSA-N 277.364 2.177 70 50 CEIA O=C(Nc1ccccc1S(=O)(=O)Cl)C(F)(F)F 536948633 ALBDEMYKACRPIR-UHFFFAOYSA-N 287.646 2.115 70 50 CEIA Nc1ccc(C(=O)c2ccc(OS(=O)(=O)F)cc2)cc1 1875390037 MSKXWRPAXRVNNS-UHFFFAOYSA-N 295.291 2.093 70 50 CEIA OCC1(CNC[C@@H](O)c2cc(F)ccc2F)CCCC1 160144865 CJOCLJUCZVQBQY-CQSZACIVSA-N 285.334 2.141 70 50 CEIA COc1ccccc1C[C@@H](C)CC(=O)N1CCC[C@@H]1CN 160146216 DWMFQZLYZKELJG-UKRRQHHQSA-N 290.407 2.214 70 50 CEIA CC[C@@H](NC(=O)Cc1csc(C(C)=O)c1)[C@H]1C[C@@H](O)C1 218283631 IVTYADHIBLWIFG-JHJVBQTASA-N 295.404 2.159 70 50 CEIA COc1ccc(-c2cccc(C(=O)N[C@H]3CCNC3)c2)cc1 218165514 UTKATZJQNJPPCW-INIZCTEOSA-N 296.370 2.454 70 50 CEIA CC(C)CNC(=O)CC1(n2cccc2)CCOCC1 218263873 BSDHWZZSRPVQKS-UHFFFAOYSA-N 264.369 2.156 70 50 CEIA Cc1c(Cl)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-] 100386477 XMJPTCBXPMZLLJ-UHFFFAOYSA-N 270.093 2.484 70 50 CEIA CO[C@@H](C(=O)N1CCCN2CCC[C@H]2C1)c1ccccc1 218265969 ZTEZKKJDLYUMPW-JKSUJKDBSA-N 288.391 2.071 70 50 CEIA O=C(CCSCc1ccccc1)NCCc1cn[nH]c1 218044511 KRHIOHCKDHCRGH-UHFFFAOYSA-N 289.404 2.392 70 50 CEIA CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1cccn1C 218545578 XSBJVHRDGINFLP-UHFFFAOYSA-N 286.379 2.289 70 50 CEIA Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)[C@@H]1CCCNC1 160774790 BBBGTOMQCXISPS-QWHCGFSZSA-N 274.364 2.109 70 50 CEIA O=C1C[C@H](c2ccco2)c2cc3c(cc2O1)OCO3 217897330 HRSWRKCLMQWMAZ-VIFPVBQESA-N 258.229 2.449 70 50 CEIA biogenic O=S(=O)(F)c1ccc(Br)cc1F 215883691 ZZZTWJUPHPODPU-UHFFFAOYSA-N 257.055 2.246 70 50 CEIA O=S(=O)(F)Oc1cccc(O[C@H]2CCCCO2)c1 2325903863 WWSFOBZQXJAROJ-NSHDSACASA-N 276.285 2.185 70 50 CEIA Cc1ccn2ncc(C(=O)N3[C@@H](C)CC[C@@H]3C)c2n1 161498974 FOYSMOWTPGTCMK-QWRGUYRKSA-N 258.325 2.051 70 50 CEIA COc1ccc(S(=O)(=O)Cl)c2cccnc12 100007003 CDUVKSFUNYBONL-UHFFFAOYSA-N 257.698 2.171 70 50 CEIA Cc1csc(CN(C)C(=O)CCCn2cccn2)n1 218135564 ZLZPLXWNXWWOJL-UHFFFAOYSA-N 278.381 2.087 70 50 CEIA CCOC(=O)C[C@H](C)NC(=O)[C@H](C)OCc1ccccc1 160375937 CNUCNVRFYRXMGQ-STQMWFEESA-N 293.363 2.050 70 50 CEIA CC(C)n1cnnc1CN(C)C(=O)CCC(F)(F)F 218594431 GURXNVITSNPMCL-UHFFFAOYSA-N 278.278 2.160 70 50 CEIA Cc1ccc2c(c1)C[C@@H](C(=O)NCCc1ncccc1C)N2 217059406 ZUWPLWXHKHETRQ-KRWDZBQOSA-N 295.386 2.394 70 50 CEIA O=S(=O)(F)c1ccc(I)s1 1554770460 GXUUFXWVOWYGEN-UHFFFAOYSA-N 292.094 2.011 70 50 CEIA Cc1ccc(-n2cccn2)cc1S(=O)(=O)Cl 100294150 VTDPIPJSPHXLRL-UHFFFAOYSA-N 256.714 2.108 70 50 CEIA in-vitro CC[C@H](NC(=O)c1ccc(OC)cc1C)C1CC(O)C1 218547453 PTOFDWNZQGGCBU-QOZQQMKHSA-N 277.364 2.283 70 50 CEIA O=C(NC[C@@H]1OCCc2ccccc21)c1ccncc1F 217748688 FQSYLDMYFSEELI-HNNXBMFYSA-N 286.306 2.265 70 50 CEIA O=S(=O)(Cl)c1cc(Cl)c2c(c1)OCCCO2 1536214187 FBGSYOJDIVZPNO-UHFFFAOYSA-N 283.132 2.429 70 50 CEIA Cn1cnnc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 160777066 IKECCWVCKRZRGR-GFCCVEGCSA-N 297.362 2.336 70 50 CEIA