smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(-n2c(C)cc3c2C[C@H](C)CC3=O)cc1OC 6897632 JWWNZBUOWDKNHR-NSHDSACASA-N 299.370 3.568 10 50 CHCA Cc1ccc(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1 5740494 CHWMWYIHRAQNNK-UHFFFAOYSA-N 285.347 3.603 10 50 CHCA CCN(Cc1ccccc1)Cc1ccc(N(C)C)cc1 277682 LHRAJCWJOXUXSX-UHFFFAOYSA-N 268.404 3.775 10 50 CHCA COc1cccc(CNc2cnc3ccccc3c2)c1O 206231 URECQWPVUBWLLE-UHFFFAOYSA-N 280.327 3.561 10 50 CHCA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21 4981452 FTLXFUPUXCNGKF-GBOPCIDUSA-N 294.354 3.748 10 50 CHCA O=C(O)CCCNc1c2ccccc2nc2ccccc12 3892262 AYXMGGNNVSZDQB-UHFFFAOYSA-N 280.327 3.665 10 50 CHCA CC[C@H](NCCc1ccc(C)o1)c1ccc(F)cc1O 796694962 NSLLRCWIWIZGNZ-HNNXBMFYSA-N 277.339 3.716 10 50 CHCA O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1 100003913 NJDUWAXIURWWLN-UHFFFAOYSA-N 256.688 3.503 10 50 CHCA world O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccn1)N2 2578376 QTKRLZDSHXZXNP-IGCXYCKISA-N 292.338 3.606 10 50 CHCA CCn1c(N[C@H](C)c2ccccc2O)nc2ccccc21 285508 GYDDAFZWIFFBMV-GFCCVEGCSA-N 281.359 3.935 10 50 CHCA Nc1sccc1C(=O)Nc1ccc(Cl)c(Cl)c1 6505538 YKTQWKKXCZEBRH-UHFFFAOYSA-N 287.171 3.889 10 50 CHCA Cc1cc(O)c(CN[C@@H]2COc3c2ccc(C)c3C)cc1C 170642678 KLCDTAQZPRPOGW-QGZVFWFLSA-N 297.398 3.849 10 50 CHCA CC/C=C/Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O 5231329 ZHKHMMUSQRMQQD-ONEGZZNKSA-N 292.334 3.676 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccccc1 100048818 XCKGFJPFEHHHQA-HEWTWTGNSA-N 278.315 3.562 10 50 CHCA in-vitro Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1 202242 UPHYVKGODXLYCF-UHFFFAOYSA-N 299.355 3.668 10 50 CHCA CN(C)c1ccc(CN2CCC[C@@H]3CCCC[C@@H]32)cc1 4980850 VEDDXXVOTCVJGB-WMZOPIPTSA-N 272.436 3.907 10 50 CHCA O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1cccnc1 2878805 OJYPFGLLPHYPLS-MDWZMJQESA-N 283.714 3.716 10 50 CHCA CC(C)C(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 72438040 TYGKGHHEHUJRPJ-LSDHHAIUSA-N 288.435 3.756 10 50 CHCA COc1ccc(CNCCc2ccc(Cl)cc2)cc1C 2901229 OCFANCCACJGPCH-UHFFFAOYSA-N 289.806 3.989 10 50 CHCA COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC 13859458 VXEQRXJATQUJSN-UHFFFAOYSA-N 296.326 3.627 10 50 CHCA c1ccn(-c2ccc(-c3noc(-c4ccncc4)n3)cc2)c1 4623301 FUXGEJPAGBAKJB-UHFFFAOYSA-N 288.310 3.589 10 50 CHCA CC(C)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S 5860111 ADKFCEQTIWMYEC-YRNVUSSQSA-N 297.832 3.950 10 50 CHCA CC[C@@H](C)N1C(=O)/C(=C/c2cccs2)SC1=S 1165005 HLUXNZTZLJUSFJ-FBHKUJJOSA-N 283.443 3.748 10 50 CHCA Cn1cnc2cc(NCc3ccccc3Cl)ccc21 423343 YFLMIYFRWQYMIG-UHFFFAOYSA-N 271.751 3.839 10 50 CHCA COc1ccc(/N=[N+](\[O-])c2ccc(OC)cc2)cc1 18210972 KAEZRSFWWCTVNP-NXVVXOECSA-N 258.277 3.630 10 50 CHCA Cc1ccc(NCc2ccc(N(C)C)cc2)cc1[N+](=O)[O-] 3080648 IMCVZZGPBGLTCH-UHFFFAOYSA-N 285.347 3.581 10 50 CHCA O=C(O)[C@H]1Nc2c(Cl)cc(Cl)cc2[C@H]2C=CC[C@@H]12 257980 CBSRXMMJHDMLKI-SXMVTHIZSA-N 284.142 3.532 10 50 CHCA Cc1ccc(-n2c(C)cc(C=O)c2C)cc1Br 470501 KULJXIYVHBCRCW-UHFFFAOYSA-N 292.176 3.978 10 50 CHCA O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2)c([N+](=O)[O-])c1 100462373 SQAYGJNMLDVSHZ-BUHFOSPRSA-N 288.219 3.624 10 50 CHCA COc1cc([N+](=O)[O-])ccc1/N=N/c1ccc(N)c(C)c1 4774522 DUZHUGDHNLXEIF-WUKNDPDISA-N 286.291 3.909 10 50 CHCA CC[C@@H](N[C@H](C)Cc1ccc(O)cc1)c1ccccc1O 155668821 GVXNRXFZMBCYGZ-CXAGYDPISA-N 285.387 3.770 10 50 CHCA CC(=O)Oc1ccc(/N=N/c2ccccc2)cc1C=O 5228470 ZYHMSDBPGGQQLK-WUKNDPDISA-N 268.272 3.840 10 50 CHCA CCN1C(=O)/C(=C\c2ccc([C@@H]3C[C@H]3C)o2)SC1=S 220983190 QOCOSZAODXLWTF-WUXGYVCHSA-N 293.413 3.624 10 50 CHCA O=C1c2ccccc2C(=O)[C@H]2C3=C(C=C[C@@H]12)CC=CC3 575628848 DFYISETUWRPGGX-CVEARBPZSA-N 262.308 3.514 10 50 CHCA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccn1)N2 227013997 GAONAQSHBSAABK-IGCXYCKISA-N 293.326 3.816 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccccc1F 12377730 LRXQTUCPXZOKEY-KAMYIIQDSA-N 295.317 3.544 10 50 CHCA CN(C)c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1 4958071 KXTHUTYBUOIBKG-UHFFFAOYSA-N 284.447 3.811 10 50 CHCA COc1cccc(CN2CCCC[C@H]2c2cccnc2)c1O 22023196 FXIRDCQKVPVYIE-INIZCTEOSA-N 298.386 3.523 10 50 CHCA CCC(=O)N[C@@H](c1ccco1)c1c(O)ccc2ccccc12 264544 IJTLVJNWXUXIMN-SFHVURJKSA-N 295.338 3.754 10 50 CHCA COc1ccc(CNCCc2c[nH]c3ccccc23)cc1C 2900278 VNRILYWFZQRMQK-UHFFFAOYSA-N 294.398 3.817 10 50 CHCA CCC(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 72116107 USANONINUKRCLW-UONOGXRCSA-N 274.408 3.510 10 50 CHCA COc1ccc(Nc2ccccc2Cl)c(C(=O)O)c1 4099443 AREZHPKMIIHYHM-UHFFFAOYSA-N 277.707 3.790 10 50 CHCA CN(C)c1ccc(CNCc2ccccc2Cl)cc1 5065081 VLVRTTAERNOGFQ-UHFFFAOYSA-N 274.795 3.696 10 50 CHCA C[C@@H]1CCCN(c2ccc(CNC(=O)C(C)(C)C)cc2)C1 72115668 VLLUPTYKMJIHOT-CQSZACIVSA-N 288.435 3.585 10 50 CHCA Oc1c(Cl)cc(Cl)cc1CN1CCCCC1 31969707 QBBRFUFZUZSXIO-UHFFFAOYSA-N 260.164 3.685 10 50 CHCA COc1cccc(CNc2ccc(C)c(C)c2)c1O 398617 PENBYMVXDYCSRT-UHFFFAOYSA-N 257.333 3.630 10 50 CHCA C[C@@H]1CCCN(Cc2cc(-c3cccnc3)ccc2O)C1 15006613 YOHNHXIJRQUGBU-CQSZACIVSA-N 282.387 3.686 10 50 CHCA CNc1ccc(C)cc1C(=O)c1ccc(Cl)cc1 1514109 KEPYOYIUABRUOO-UHFFFAOYSA-N 259.736 3.921 10 50 CHCA Nc1ccc(Oc2ccc(Cl)cc2Cl)nc1 152717 XBBAKFQNAVTALV-UHFFFAOYSA-N 255.104 3.763 10 50 CHCA CCN(CC)Cc1cc(Cc2ccccc2)ccc1O 1707018 RKAAGHWZBLKAOY-UHFFFAOYSA-N 269.388 3.825 10 50 CHCA Oc1ccccc1CNc1cccc(Br)c1 395187 SWSKVMLCFJTTNC-UHFFFAOYSA-N 278.149 3.767 10 50 CHCA O=C1OC(c2ccccc2)=C/C1=C/c1cccs1 281749 DHSHIGJDJUERHQ-XFXZXTDPSA-N 254.310 3.729 10 50 CHCA CN(C)c1ccc(/C=C/c2nc3ccccc3n2C)cc1 4916768 NCBDQQSDBRUGKU-JLHYYAGUSA-N 277.371 3.810 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(F)cc1 16512821 LUYIXTPIDRUCSX-WJDWOHSUSA-N 280.302 3.632 10 50 CHCA COc1ccc(-c2n[nH]c(/N=N/c3ccc(O)cc3)n2)cc1 13125102 QXOSWWINRFHISZ-HTXNQAPBSA-N 295.302 3.601 10 50 CHCA CCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1 470213 CXJZVQVXKVWEGC-UHFFFAOYSA-N 275.323 3.721 10 50 CHCA COc1cccc(CN[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1O 223888638 ZBCACLLMLHGXDI-QIIPPGSGSA-N 289.419 3.705 10 50 CHCA Oc1ccc(Br)cc1CNc1ccc(F)cc1 79129 URTHHJMPBVKWJU-UHFFFAOYSA-N 296.139 3.906 10 50 CHCA COc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl 463600 VUAKKOJYUBLTDB-UHFFFAOYSA-N 263.724 3.569 10 50 CHCA Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 123097 JFHQBECHISXXKM-UHFFFAOYSA-N 281.142 3.828 10 50 CHCA Cc1ccccc1-c1nc(COc2cccnc2N)c(C)o1 67910122 DIYHQHWWDWAYRL-UHFFFAOYSA-N 295.342 3.515 10 50 CHCA CCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1 138400263 JABNGYUFSTVLBO-UHFFFAOYSA-N 267.396 3.621 10 50 CHCA C[C@@H]1CCCC[C@H]1NCc1ccc2c(c1)CCCN2C 32919801 RWEZLJIYECUTNZ-RHSMWYFYSA-N 272.436 3.737 10 50 CHCA CC[C@@H](NCc1cc(C(C)C)no1)c1ccccc1O 155844548 LJVLLRYTHWZGBM-CQSZACIVSA-N 274.364 3.745 10 50 CHCA Cc1cc(N)c(-n2c(C)c3c(C)nnc(C)c3c2C)cc1C 4574943 ODYOKVQISGHJOG-UHFFFAOYSA-N 294.402 3.853 10 50 CHCA CCN(CC)c1ccc(CN2CCCCCC2)cc1 4980632 CFJBKBOHFCEMOZ-UHFFFAOYSA-N 260.425 3.909 10 50 CHCA COc1ccc(-c2ccc(Oc3ccc(N)cn3)cc2)cn1 426621779 RRQROQJHSCAALE-UHFFFAOYSA-N 293.326 3.527 10 50 CHCA CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1 470872 NDSWUSHBIQORRV-UHFFFAOYSA-N 277.389 3.890 10 50 CHCA Cc1cccnc1Nc1nc(-c2ccncc2)cs1 813412 DAHDSOFNKLALLL-UHFFFAOYSA-N 268.345 3.652 10 50 CHCA O=C1c2ccccc2C(=O)c2c1ccc1ccccc21 3861589 LHMRXAIRPKSGDE-UHFFFAOYSA-N 258.276 3.615 10 50 CHCA Cc1cc(C(=O)O)c(C)n1-c1ccc(Br)cc1 608670 OYGDDDSULIWSGE-UHFFFAOYSA-N 294.148 3.555 10 50 CHCA CN(C)c1ccc(/C=C\c2ccc3ccccc3[n+]2C)cc1 3845700 NEOWNATTXBQULQ-UHFFFAOYSA-N 289.402 3.901 10 50 CHCA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 4172184 MJQOADCEHBWLGT-KEYYUXOJSA-N 292.338 3.606 10 50 CHCA COc1ccccc1[C@H](C)N(C)Cc1cc(C)ccc1O 65384310 DZTBDNXHJAUVIU-AWEZNQCLSA-N 285.387 3.902 10 50 CHCA COc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@@H]1CC=C[C@H]21 4123598 PJSSVBZCPVCAKH-YWPYICTPSA-N 288.347 3.713 10 50 CHCA O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@@H]2C=CC[C@H]12 169304793 CBCFDRNSQSSDPC-RGNHYFCHSA-N 284.142 3.532 10 50 CHCA [N-]=[N+]=NCc1ccc(B2Nc3cccc4cccc(c34)N2)cc1 169997261 KOCQGZHTXBFMMO-UHFFFAOYSA-N 299.146 3.883 10 50 CHCA CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)cc1 4054215 BOXNHJXFMYFAFC-UHFFFAOYSA-N 267.396 3.528 10 50 CHCA CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3C(=O)C[C@@H]12 15114177 JMBKXUYCBVKSSY-DOTOQJQBSA-N 274.360 3.768 10 50 CHCA biogenic,in-vitro O=C1N=C(N2CCCCCC2)S/C1=C\c1ccccc1 64028 FEDKZUSSXDUTSA-OWBHPGMISA-N 286.400 3.533 10 50 CHCA CC(C)CN1C(=O)/C(=C\c2ccccc2)SC1=S 5497868 VZTKEXBFSNMRDC-XYOKQWHBSA-N 277.414 3.544 10 50 CHCA O=C1c2ccccc2C(=O)[C@H]2CC3=C(C[C@H]12)[C@H]1C=C[C@H]3CC1 101037211 GUXDVQLPFJHJAZ-BMEPFDOTSA-N 290.362 3.984 10 50 CHCA CC[C@@H](N[C@H](C)Cc1cccc(O)c1)c1ccccc1O 1875259601 CSQLYKQLTZUEHW-CXAGYDPISA-N 285.387 3.770 10 50 CHCA COc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O 4146891 XJIHSPHVXWPAEW-UHFFFAOYSA-N 288.302 3.624 10 50 CHCA O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23 265971 ULIAXSNTGOPPCA-UHFFFAOYSA-N 290.322 3.639 10 50 CHCA Cc1cc([C@H](C)C(=O)O)c(C)n1-c1ccc(Cl)cc1 3630615 PFCHOUQUXDZKQF-JTQLQIEISA-N 277.751 3.936 10 50 CHCA C[C@@H](NC(=O)C(C)(C)C)c1ccc(N2CCCCC2)cc1 72117479 DCTIKJSHIGCJEH-CQSZACIVSA-N 288.435 3.900 10 50 CHCA C[C@H](NCc1ccc(N(C)C)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 101929805 YNJMJDGETDJAPG-MBGYTDRXSA-N 272.436 3.667 10 50 CHCA Cc1cc(C=O)c(C)n1-c1ccccc1Br 452951 PJLVJTIMOZSLLJ-UHFFFAOYSA-N 278.149 3.669 10 50 CHCA Oc1ccccc1CNc1ccc(F)c(Cl)c1 407514 VAENDKVBNUCVBT-UHFFFAOYSA-N 251.688 3.797 10 50 CHCA in-vitro CN(C)c1ccc(CNCCc2c[nH]c3ccccc23)cc1 6871513 SAYITMHVAPIHOJ-UHFFFAOYSA-N 293.414 3.566 10 50 CHCA Cc1ccsc1/C=C1\SC(=S)N(CC(C)C)C1=O 1446647 ZTRCUUUXDNXOPH-WDZFZDKYSA-N 297.470 3.914 10 50 CHCA COc1cccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1 298005 ZASAIMSBBRRWMC-YBEGLDIGSA-N 292.334 3.985 10 50 CHCA CC(C)(C)[C@]12C=C[C@](C(C)(C)C)(C(=O)C1=O)[C@@H]1C=C[C@H]12 257357277 NACDSWZKNCRISJ-RHMWETHNSA-N 272.388 3.575 10 50 CHCA CN(C)c1ccc(/C=C/CN2CCCCCC2)cc1 216342 SYZIUKLETLHRKD-BQYQJAHWSA-N 258.409 3.642 10 50 CHCA Cc1cc(C)c(/C=C2\SC(S)=NC2=O)c(C)c1 6527711 JHAHQBBMMGFVIS-WDZFZDKYSA-N 263.387 3.512 10 50 CHCA in-vitro C[C@H](NCCc1ccc2[nH]ccc2c1)c1ccccc1O 799728017 DORJZTUYJLJSIA-ZDUSSCGKSA-N 280.371 3.767 10 50 CHCA C[C@H]1CCCN(Cc2cc(Cl)cc(Cl)c2O)C1 19634971 RISPVDIVGKGSIN-VIFPVBQESA-N 274.191 3.931 10 50 CHCA CCC(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 72116106 USANONINUKRCLW-KBPBESRZSA-N 274.408 3.510 10 50 CHCA CCn1cnc2cc(NCc3ccc(C)cc3)ccc21 423328 BDERVVNCEPLYEG-UHFFFAOYSA-N 265.360 3.977 10 50 CHCA COC(=O)c1ccccc1N/N=N/c1ccccc1F 4951202 OMBQRXHDODAXEX-UHFFFAOYSA-N 273.267 3.723 10 50 CHCA COC(=O)c1ccc(/N=N/c2cc(C)ccc2O)cc1 4829242 SFTZGZUKWIVYHW-WUKNDPDISA-N 270.288 3.903 10 50 CHCA O=C1c2ccccc2C(=O)c2c1cc(F)c1ccccc21 5685542 BGXPXUKKMKJJJQ-UHFFFAOYSA-N 276.266 3.754 10 50 CHCA O=C(O)[C@H]1Nc2c(Cl)ccc(Cl)c2[C@H]2C=CC[C@@H]12 4234933 QUGMMFYCLGONIK-CVJICSNFSA-N 284.142 3.532 10 50 CHCA Oc1ccc(/N=N/c2nc(-c3ccccc3)n[nH]2)cc1 13124253 WJUBJZHMRWXSHL-FBMGVBCBSA-N 265.276 3.593 10 50 CHCA CCCN1CCCc2cc(CN[C@H](C)CC)ccc21 32919791 ICRROYQRGSIMKQ-CQSZACIVSA-N 260.425 3.737 10 50 CHCA Cc1ccc(-c2ccccc2)n1-c1ccc(O)c(C(=O)O)c1 198051 CZAUFQDDVMDJBM-UHFFFAOYSA-N 293.322 3.857 10 50 CHCA O=C1c2ccccc2-c2onc3c(Cl)ccc1c23 262441 MHSBLBLSFOSPQT-UHFFFAOYSA-N 255.660 3.693 10 50 CHCA CSCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1 13467988 UDQSMNUWRVSPST-UHFFFAOYSA-N 295.429 3.650 10 50 CHCA Oc1ccc(Br)cc1CN1CCCCCCC1 217080 DOOQVUHLAZLHPI-UHFFFAOYSA-N 298.224 3.921 10 50 CHCA COc1cc([N+](=O)[O-])cc2c1N[C@H](C(C)C)[C@H]1CC=C[C@H]21 3998677 HIBSMHBAVKHZQH-SLEUVZQESA-N 288.347 3.713 10 50 CHCA CC[C@@H](N[C@@H](C)Cc1ccc(O)cc1)c1ccccc1O 155668601 GVXNRXFZMBCYGZ-SUMWQHHRSA-N 285.387 3.770 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(F)cc1 100496269 FVMRIOYMIOSPLQ-LFIBNONCSA-N 295.317 3.544 10 50 CHCA Cc1cc(C)c(-n2c(C)cc(CC(=O)O)c2C)c(C)c1 3630620 LFRPOGIEKIVJQI-UHFFFAOYSA-N 271.360 3.647 10 50 CHCA CC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2)cc1 123116 VBKLQORCYTWUFQ-UHFFFAOYSA-N 268.360 3.819 10 50 CHCA in-vitro CCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 466015 VJPWFXODFLMEOV-OUKQBFOZSA-N 296.326 3.661 10 50 CHCA Nc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1 34978308 OHQVDMFNZONNJR-UHFFFAOYSA-N 256.736 3.925 10 50 CHCA CCCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S 2706865 UNVGTIOTYPJHHZ-RAXLEYEMSA-N 291.441 3.996 10 50 CHCA Cc1ccccc1C(=O)NCc1ccc(N2CCCC2)cc1 10113471 LLQDOIQVUWOJTD-UHFFFAOYSA-N 294.398 3.525 10 50 CHCA CCN(CC)c1ccc(CN2CCC[C@@H](C)C2)cc1 4980862 ALQSFWFEWKNECC-OAHLLOKOSA-N 260.425 3.765 10 50 CHCA CCCCN1C(=O)/C(=C\c2cccs2)SC1=S 5049296 QDZLCNYMNPXYQM-CSKARUKUSA-N 283.443 3.749 10 50 CHCA CCOc1ccc(NCc2ccc(N(C)C)cc2)cc1 398714 MTGLBFLMDZSOJT-UHFFFAOYSA-N 270.376 3.763 10 50 CHCA CCCCCCc1c(C)c2ccc(O)c(O)c2oc1=O 8764861 PCSMMQGQHGLTOY-UHFFFAOYSA-N 276.332 3.635 10 50 CHCA biogenic Nc1[nH]nc(-c2ccco2)c1/N=N/c1ccccc1 4086061 BRTXLXDPKVRICV-BMRADRMJSA-N 253.265 3.667 10 50 CHCA Oc1ccc(-c2csc(NCc3ccccc3)n2)cc1O 784489 ZNBCCRUMQPZZES-UHFFFAOYSA-N 298.367 3.833 10 50 CHCA Nc1ccc(Nc2nc(-c3cccnc3)cs2)cc1 281281 NWFGMOKCQHOYKR-UHFFFAOYSA-N 268.345 3.531 10 50 CHCA O=C(c1coc2ccc(O)c(CN3CCCCC3)c12)C1CC1 4350529 XHYCLOCRRNDNIM-UHFFFAOYSA-N 299.370 3.717 10 50 CHCA C[C@@H](NCc1ccc(N(C)C)cc1)[C@H]1C[C@H]2CC[C@H]1C2 101929815 YNJMJDGETDJAPG-GRZALLJUSA-N 272.436 3.667 10 50 CHCA Cc1cc2c(n1-c1ccc(C(=O)O)cc1)CC(C)(C)CC2=O 2561613 VEPFRAPHOJTGLO-UHFFFAOYSA-N 297.354 3.639 10 50 CHCA CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 226129 NVLSIZITFJRWPY-ONEGZZNKSA-N 268.316 3.831 10 50 CHCA in-vitro O=[N+]([O-])c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21 3166119 PCLDVAXURCIUCS-RFQIPJPRSA-N 294.354 3.748 10 50 CHCA O=C1OC(c2ccccc2)=C/C1=C/c1ccc([N+](=O)[O-])cc1 129998 MRVJGNYLOFMNHR-UVTDQMKNSA-N 293.278 3.576 10 50 CHCA Cc1ccc(O)c(CNc2cnc3ccccc3c2)c1 554148 VNOVTCNDESSNKC-UHFFFAOYSA-N 264.328 3.861 10 50 CHCA Cc1ccc(O)cc1C(=O)Nc1cccc(N2CCCC2)c1 585085897 PXNSIWRZQAACOO-UHFFFAOYSA-N 296.370 3.553 10 50 CHCA COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1 471101 ZPKCREQAQPUNIO-UHFFFAOYSA-N 287.359 3.762 10 50 CHCA Cc1c(/N=N/c2ccccc2)c(=O)cnn1-c1ccccc1 4989997 NUDRAAQRYXKBSF-FMQUCBEESA-N 290.326 3.956 10 50 CHCA Oc1ccc(F)cc1CNc1cccc(-c2cncnc2)c1 1875309267 CTDCBQYLGZRELO-UHFFFAOYSA-N 295.317 3.600 10 50 CHCA CCCCn1nc(-c2ccco2)nc1Cc1ccc(N)cc1 822888697 GJEUURQYQIRARX-UHFFFAOYSA-N 296.374 3.511 10 50 CHCA O=C1/C(=C/c2ccco2)SC(=S)N1C1CCCCC1 1091461 AHCFSONFGAHXEN-XFXZXTDPSA-N 293.413 3.814 10 50 CHCA c1ccc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)nc1 1421974 GMUFQVYZVFEHOT-UHFFFAOYSA-N 288.310 3.589 10 50 CHCA COc1ccc(NCc2cc(Cl)ccc2O)cc1 2544777 FLNUSSGYUQISIQ-UHFFFAOYSA-N 263.724 3.666 10 50 CHCA Cn1cnc2cc(NCc3ccc(Cl)cc3)ccc21 188668 LAVCBAWFHPXCPY-UHFFFAOYSA-N 271.751 3.839 10 50 CHCA Cc1ccc(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)cc1 257239 IVBFUUUJJNGPKE-GDNBJRDFSA-N 295.363 3.762 10 50 CHCA O=C1OC(c2ccccc2)=C/C1=C/c1cccc([N+](=O)[O-])c1 197035 MASNVHVHLSZAQS-ZROIWOOFSA-N 293.278 3.576 10 50 CHCA C[C@H]1C[C@@H](C)CN(C/C=C/c2ccc(N(C)C)cc2)C1 4007787 KINJPXKQTQOCHR-AXHPFZFWSA-N 272.436 3.744 10 50 CHCA CC(C)C(=O)N[C@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1 72438037 TYGKGHHEHUJRPJ-HUUCEWRRSA-N 288.435 3.756 10 50 CHCA CC(C)CN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S 1181998 IZXBODQUOMRHIG-HQQGHWSLSA-N 281.446 3.743 10 50 CHCA COc1cccc(CNc2cccc(Cl)c2C)c1O 397853 UNEDPTOYRFHAAR-UHFFFAOYSA-N 277.751 3.975 10 50 CHCA C[C@@H](NCCc1ccc2[nH]ccc2c1)c1ccccc1O 799728016 DORJZTUYJLJSIA-CYBMUJFWSA-N 280.371 3.767 10 50 CHCA O=C1OC(c2ccccc2)=C/C1=C/Nc1ccccc1 17178376 HGJUAFMVRHIRBB-OWBHPGMISA-N 263.296 3.580 10 50 CHCA O=C1c2ccccc2C(=O)C1(Cl)c1ccc(Cl)cc1 3121963 ZFWBDPMOHPXUGV-UHFFFAOYSA-N 291.133 3.853 10 50 CHCA COc1ccc(-n2c(C)ccc2-c2ccccc2)nc1 4140887 JMAGDCACMNGAKU-UHFFFAOYSA-N 264.328 3.856 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccccc1C 100499311 OUJUIWKZTHFKTI-VRTBNJGNSA-N 292.342 3.870 10 50 CHCA Cc1ccccc1C1(Cl)C(=O)c2ccccc2C1=O 5218720 DLCILSZFFNYWFZ-UHFFFAOYSA-N 270.715 3.508 10 50 CHCA Cc1ccc(C)n1-c1ccc(Br)cc1 107603 OURHFEVMTCZQLA-UHFFFAOYSA-N 250.139 3.857 10 50 CHCA in-vitro CC[C@H](NCc1cc(C(C)C)no1)c1ccccc1O 155844439 LJVLLRYTHWZGBM-AWEZNQCLSA-N 274.364 3.745 10 50 CHCA CN(C)c1ccc(/C=C/c2ccc(N(C)C)cc2)cc1 1583084 DAVFZPCIOMZPQK-AATRIKPKSA-N 266.388 3.989 10 50 CHCA CCN(CC)c1ccc(CN2CCC[C@H](C)C2)cc1 4980860 ALQSFWFEWKNECC-HNNXBMFYSA-N 260.425 3.765 10 50 CHCA Cc1c(N=Nc2ccccc2)c(=O)[nH]n1-c1ccccc1 254478074 JTQLRUKDOAKGDM-UHFFFAOYSA-N 278.315 3.889 10 50 CHCA COc1cccc(CNc2cccc(Cl)c2)c1O 397773 RXCVNSYKTMLDOW-UHFFFAOYSA-N 263.724 3.666 10 50 CHCA Oc1n[n+](-c2ccc(Cl)cc2Cl)cc2ccccc12 8762869 KQCKIHATEJZECF-UHFFFAOYSA-O 292.145 3.524 10 50 CHCA O=C1c2cccc(Cl)c2C(=O)c2c(Cl)cccc21 3875552 VBQNYYXVDQUKIU-UHFFFAOYSA-N 277.106 3.769 10 50 CHCA CCn1c(N[C@@H](C)c2ccccc2O)nc2ccccc21 285507 GYDDAFZWIFFBMV-LBPRGKRZSA-N 281.359 3.935 10 50 CHCA CNCCC=C1c2ccccc2CCc2ccccc21 1530741 PHVGLTMQBUFIQQ-UHFFFAOYSA-N 263.384 3.826 10 50 CHCA biogenic,fda COc1cc([N+](=O)[O-])cc2c1N[C@H](C(C)C)[C@@H]1CC=C[C@H]21 3998675 HIBSMHBAVKHZQH-YWPYICTPSA-N 288.347 3.713 10 50 CHCA Cc1cc(C=O)c(C)n1-c1ccc(Br)cc1F 3882176 VKOXFSJXIPYKHZ-UHFFFAOYSA-N 296.139 3.808 10 50 CHCA NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1 4053057 IBTMRNOZYOSFTK-WUKNDPDISA-N 256.334 3.758 10 50 CHCA Cc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)s1 1114872 YDERDUKZKFPACH-WDZFZDKYSA-N 297.470 3.914 10 50 CHCA COc1cccc(CNc2ccc(Cl)cc2C)c1O 397851 JFKMCBZGKDESRS-UHFFFAOYSA-N 277.751 3.975 10 50 CHCA O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccccc1 464969 SKRXPAMJTWRHMK-GXDHUFHOSA-N 266.271 3.807 10 50 CHCA COc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@@H]1CC=C[C@@H]21 12382058 PJSSVBZCPVCAKH-LALPHHSUSA-N 288.347 3.713 10 50 CHCA Cc1ccc(OCCN(C)Cc2ccccc2O)c(C)c1 55108324 VIGCIEQWXVSCFE-UHFFFAOYSA-N 285.387 3.520 10 50 CHCA CC1CCN(c2ccc([C@H](C)NC(=O)C(C)C)cc2)CC1 72117333 JWWULYVUPMFNPG-HNNXBMFYSA-N 288.435 3.756 10 50 CHCA COC(=O)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1 17966892 PSNNNVCIKCUWKM-ISLYRVAYSA-N 298.298 3.675 10 50 CHCA Oc1ccccc1CNc1ncc(Cl)cc1Cl 25665868 NEFAIQBCXLGARP-UHFFFAOYSA-N 269.131 3.706 10 50 CHCA Oc1ccccc1CNc1ccccc1Br 396286 SLKPOFJPOVMZSV-UHFFFAOYSA-N 278.149 3.767 10 50 CHCA Cc1ccsc1CN(Cc1ccc(O)c(O)c1)C1CC1 67447033 QFYPXJMTMMCUKW-UHFFFAOYSA-N 289.400 3.632 10 50 CHCA CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12 287004 IIHQWGVGNVVDIB-UHFFFAOYSA-N 281.355 3.791 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc(C)c1 102268741 HOCOHJOHXLVSRA-RUNIHZNKSA-N 292.342 3.870 10 50 CHCA Cc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)nc1 6546857 GIPWTAARRLBXFR-UHFFFAOYSA-N 299.355 3.668 10 50 CHCA CN(C)c1ccc(C(=S)c2ccc(N(C)C)cc2)cc1 162123 KFUJUTFTRXYQMG-UHFFFAOYSA-N 284.428 3.585 10 50 CHCA CN(C)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1 4395307 KYXFQLGXQKEFTL-UHFFFAOYSA-N 284.447 3.667 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(C)cc1 95918558 AFCMLBVRRNYKNQ-SFQUDFHCSA-N 291.354 3.714 10 50 CHCA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NCc1ccccc1O)C2 100749834 AVTKPBRAYCSVAB-LXZKKBNFSA-N 259.393 3.697 10 50 CHCA COc1ccc2c(c1)/C(=C\c1c[nH]c3ccccc13)C(=O)N2 167003310 DNBPVJDCOOIJOM-OVCLIPMQSA-N 290.322 3.669 10 50 CHCA CC(C)(C)[C@]12C=C[C@](C(C)(C)C)(C(=O)C1=O)[C@H]1C=C[C@H]12 216456018 NACDSWZKNCRISJ-KZBLUPIWSA-N 272.388 3.575 10 50 CHCA CCOc1ccc(CN[C@@H](C)C2=CCCCC2)cc1CO 952979283 MGAKYQMSKTXQHI-AWEZNQCLSA-N 289.419 3.556 10 50 CHCA Oc1ccc(/N=N/c2n[nH]c(-c3ccc(F)cc3)n2)cc1 102417944 DBQSESGEUQIHQL-HTXNQAPBSA-N 283.266 3.732 10 50 CHCA COc1ccc(N2CCS[C@H]2c2ccco2)cc1 53189 KQBZBJLQWXQFTA-AWEZNQCLSA-N 261.346 3.540 10 50 CHCA Oc1ccc(Cl)cc1CN1CCCCCCC1 229969 RGFULYNQPPSHHL-UHFFFAOYSA-N 253.773 3.812 10 50 CHCA O=C1c2ccc(Cl)cc2C(=O)c2ccc(Cl)cc21 4783159 KJGPMAHVCDFRBN-UHFFFAOYSA-N 277.106 3.769 10 50 CHCA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2 972005 QTKRLZDSHXZXNP-IIYDPXPESA-N 292.338 3.606 10 50 CHCA CC(C)C(=O)N[C@H](C)c1ccc(N2CCCCC2)cc1 72117642 WLECKHFUYGNTFX-CQSZACIVSA-N 274.408 3.510 10 50 CHCA Cc1cc(C)c(C(=O)C(=O)c2ccccc2)c(C)c1 6521529 IMHIDILLANKTRJ-UHFFFAOYSA-N 252.313 3.677 10 50 CHCA O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21 3860347 MQIUMARJCOGCIM-UHFFFAOYSA-N 277.106 3.769 10 50 CHCA O=C1c2ccccc2C(=O)C1c1cccc2c1CCCC2 100402015 HZHYSYIKFUBJCJ-UHFFFAOYSA-N 276.335 3.728 10 50 CHCA C[C@@H](NCc1ccccc1)c1cc(Cl)ccc1O 4182900 WRZDLRLFAQCKBJ-LLVKDONJSA-N 261.752 3.896 10 50 CHCA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 226909881 IONRHTXGCREHOZ-CKEIUWERSA-N 293.326 3.816 10 50 CHCA Nc1ccc(N(c2ccc(N)cc2)c2ccc(N)cc2)cc1 5420824 SNLFYGIUTYKKOE-UHFFFAOYSA-N 290.370 3.903 10 50 CHCA in-vitro CN(C)c1ccc(CN2CCC[C@H]3CCCC[C@@H]32)cc1 4980847 VEDDXXVOTCVJGB-AEFFLSMTSA-N 272.436 3.907 10 50 CHCA Cc1cc(/N=N/c2c(O)ccc3ccccc23)[nH]n1 8556197 KYYPQOBBHVDITM-ISLYRVAYSA-N 252.277 3.992 10 50 CHCA COC(=O)c1cc(/N=N/c2ccccc2)ccc1O 71772863 UAEJYZRHWXJPRO-FOCLMDBBSA-N 256.261 3.594 10 50 CHCA Oc1c(Cl)cc(Cl)cc1CNc1ccccn1 18117090 OVNBKDROKHKFFR-UHFFFAOYSA-N 269.131 3.706 10 50 CHCA Cn1c(-c2ccccc2)cnc1SCc1cscn1 749971012 PNDXVDOMSLUTLI-UHFFFAOYSA-N 287.413 3.836 10 50 CHCA CN(C)c1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 584904352 HYUKIKGTXIQLNB-LJQANCHMSA-N 295.430 3.875 10 50 CHCA Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 3207103 GGZHDCVPQYFTED-UHFFFAOYSA-N 275.176 3.757 10 50 CHCA Nc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 2867304 WNRRWEIERWZSLH-UHFFFAOYSA-N 280.371 3.719 10 50 CHCA CC(C)c1nccc(NCc2cccc(Cl)c2O)n1 897391911 FCZXIVXYOYVHJN-UHFFFAOYSA-N 277.755 3.571 10 50 CHCA C[C@@H]1C[C@@H](C)CN(C/C=C/c2ccc(N(C)C)cc2)C1 4980585 KINJPXKQTQOCHR-DOOVEFGSSA-N 272.436 3.744 10 50 CHCA CN(C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1 5208062 JAMPLPMVLCTBSB-WUKNDPDISA-N 269.304 3.866 10 50 CHCA COc1cccc(CNc2ccc(Cl)cc2)c1O 397855 LHITZPDBBRIOSG-UHFFFAOYSA-N 263.724 3.666 10 50 CHCA COc1ccc(CNCCc2cccc(Cl)c2)cc1C 19721036 ANABVCAJBUGZCY-UHFFFAOYSA-N 289.806 3.989 10 50 CHCA CCCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S 4656074 YKZSRGJBHHWQRK-DHZHZOJOSA-N 297.832 3.951 10 50 CHCA O=C(N=NC(=O)Oc1ccccc1)Oc1ccccc1 254382442 WDZOPGZTGVJDMZ-UHFFFAOYSA-N 270.244 3.837 10 50 CHCA CC[C@@H](C)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 1164392 NBWAGIBMNAQYRW-ZPBHHCQCSA-N 295.404 3.825 10 50 CHCA C[C@H]1CCCC[C@H]1NCc1ccc2c(c1)CCCN2C 32919803 RWEZLJIYECUTNZ-WMLDXEAASA-N 272.436 3.737 10 50 CHCA Oc1ccc2ccccc2c1CNc1nccs1 466174 LNXJACSXYDLOFQ-UHFFFAOYSA-N 256.330 3.614 10 50 CHCA O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)cc2[C@H]2C=CC[C@H]21 4957339 CBSRXMMJHDMLKI-JOAULVNJSA-N 284.142 3.532 10 50 CHCA Cc1ccc([C@@H](N)c2c(O)ccc3ccccc23)cc1 32098978 WOXKSBPHXSAUAJ-GOSISDBHSA-N 263.340 3.902 10 50 CHCA Cc1noc(/C=C/c2ccc(N3CCCC3)cc2)c1[N+](=O)[O-] 5306159 OKJTUQMZPORLOR-RMKNXTFCSA-N 299.330 3.662 10 50 CHCA C[C@H](NCc1ccc(N(C)C)cc1)[C@H]1C[C@H]2CC[C@H]1C2 101929811 YNJMJDGETDJAPG-OWIUFQIYSA-N 272.436 3.667 10 50 CHCA Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(C)CC2)cc1 239570 GITJXPAWMDCFHF-UHFFFAOYSA-N 296.414 3.966 10 50 CHCA Cc1cc(CO)c(C)n1-c1cccc2ccccc12 471082 UHZKLARXTRYZFG-UHFFFAOYSA-N 251.329 3.740 10 50 CHCA CCOc1cc(C=O)c2c(c1)[C@@H](C)CC(C)(C)N2C 226075339 HSQAZNHDTOAMRE-NSHDSACASA-N 261.365 3.620 10 50 CHCA O=[N+]([O-])c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21 247409609 PCLDVAXURCIUCS-AAVRWANBSA-N 294.354 3.748 10 50 CHCA CCN(CC)c1ccc(/C=C2/SC(=S)N=C2O)cc1 1859646 CWQLQYNQWCTDQF-FMIVXFBMSA-N 292.429 3.862 10 50 CHCA COc1ccc(N2[C@H](C)C(=O)SC23CCCCC3)cc1 269646 MWUHNRKVOHZZAS-GFCCVEGCSA-N 291.416 3.824 10 50 CHCA Cn1c(/N=N/c2nc3ccccc3n2C)nc2ccccc21 5588910 PHXYAMQGCPVXMC-FMQUCBEESA-N 290.330 3.875 10 50 CHCA CNc1ccc(OC(F)F)cc1C(=O)c1ccccc1 184339 FNRZELKPNZGJQM-UHFFFAOYSA-N 277.270 3.561 10 50 CHCA Oc1ccc(F)cc1C1=NN[C@H](c2ccccc2Cl)C1 462798 IAYURWDCOHOUAQ-ZDUSSCGKSA-N 290.725 3.623 10 50 CHCA CCCCOC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1 2980611 SITCKXPTYJEMPV-UHFFFAOYSA-N 299.370 3.864 10 50 CHCA C[C@H]1CCCC[C@@H]1NCc1ccc2c(c1)CCCN2C 32919799 RWEZLJIYECUTNZ-YOEHRIQHSA-N 272.436 3.737 10 50 CHCA Cc1ccc(O)c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c1 13122766 LOMHLTCFVDRIKL-CQSZACIVSA-N 286.762 3.793 10 50 CHCA COc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@H]1CC=C[C@H]21 4123605 PJSSVBZCPVCAKH-SLEUVZQESA-N 288.347 3.713 10 50 CHCA COc1cc(/N=N/c2ccc(N)cc2)c(C)cc1N 4774665 DBENZRUFCCLWPP-ISLYRVAYSA-N 256.309 3.583 10 50 CHCA in-vitro CC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1 4565478 WQPXRUWBQKHTQJ-WUKNDPDISA-N 268.272 3.823 10 50 CHCA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2 226909876 IONRHTXGCREHOZ-JKIFEVAISA-N 293.326 3.816 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C)cc1 122563 XBBJQEYIOGWMNL-SFQUDFHCSA-N 276.339 3.801 10 50 CHCA Cc1cc(C=O)c(C)n1-c1cccc(C(F)(F)F)c1 56944 JHWUPSAKKXZTKT-UHFFFAOYSA-N 267.250 3.925 10 50 CHCA CCOc1ccc(CN[C@H](C)C2=CCCCC2)cc1CO 952979308 MGAKYQMSKTXQHI-CQSZACIVSA-N 289.419 3.556 10 50 CHCA CCC[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12 84377 XFIGYHUNCNSWNJ-DYEKYZERSA-N 257.333 3.639 10 50 CHCA Oc1ccc(-c2cccnc2)cc1CNCc1ccccc1 14986547 GHPGRUSCVDQZKU-UHFFFAOYSA-N 290.366 3.744 10 50 CHCA Oc1ccccc1CNc1cccc2cccnc12 465809 IBAMCOOJLVVYTB-UHFFFAOYSA-N 250.301 3.553 10 50 CHCA Cc1cc(C=O)c(C)n1-c1ccc(F)c(Cl)c1 450410 UAFAAISKIHISGQ-UHFFFAOYSA-N 251.688 3.699 10 50 CHCA CCC(=O)N[C@H](c1ccco1)c1c(O)ccc2ccccc12 264545 IJTLVJNWXUXIMN-GOSISDBHSA-N 295.338 3.754 10 50 CHCA CN(C)CC/C=C1\c2ccccc2C[C@@H](O)c2ccccc21 4214681 GHWBJXOKAFHZAI-KEWOFRHOSA-N 293.410 3.660 10 50 CHCA endogenous,world Oc1ccccc1CNc1ccc(Br)cc1 409907 HWQWIODTQXSLQY-UHFFFAOYSA-N 278.149 3.767 10 50 CHCA Cc1ccc(NC2=NC(=O)/C(=C\c3ccc(C)o3)S2)cc1 5812619 IHVQMJVAFFVFND-NTEUORMPSA-N 298.367 3.979 10 50 CHCA CCC[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@H]12 3880288 XFIGYHUNCNSWNJ-OBJOEFQTSA-N 257.333 3.639 10 50 CHCA CN(C)c1ccc([C@H]2NN=C(Cc3ccccc3)S2)cc1 5319387 XRDDUQBJZKMWFX-KRWDZBQOSA-N 297.427 3.644 10 50 CHCA O=C1c2ccccc2C(=O)c2c1c(Cl)cc1cccnc21 4981525 JJJXTGRDIGDGKY-UHFFFAOYSA-N 293.709 3.664 10 50 CHCA Cn1c(NCc2cc(Cl)ccc2O)nc2ccccc21 285495 YHUMCRANUCCGDD-UHFFFAOYSA-N 287.750 3.544 10 50 CHCA CC(C)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 1103199 RRZHTGRCXODLJQ-AWTKBBGNSA-N 289.425 3.852 10 50 CHCA O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccco1 97388 MCTMKIHJBDPFRR-DHZHZOJOSA-N 272.687 3.914 10 50 CHCA CCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1 469910 KLCKOWUTOXPCEW-UHFFFAOYSA-N 287.359 3.591 10 50 CHCA biogenic CN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S 969194 FBCJYBAYPGJHNR-LCYFTJDESA-N 285.393 3.671 10 50 CHCA Cc1ccc(C)n1-c1ccc(I)cc1 3181272 CLGKGHWNVMDYQB-UHFFFAOYSA-N 297.139 3.699 10 50 CHCA C[C@@H]1CCCCN1Cc1c(O)ccc2ccccc12 278755 ATMYDQFRTXWKCF-CYBMUJFWSA-N 255.361 3.920 10 50 CHCA CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 1735106 BTGAJCKRXPNBFI-HNNXBMFYSA-N 295.382 3.630 10 50 CHCA biogenic,in-vitro Oc1ccc(Cl)cc1C1=NN[C@@H](c2ccc(F)cc2)C1 462466 LQSSGTMKIGLQNN-CYBMUJFWSA-N 290.725 3.623 10 50 CHCA biogenic COc1cccc(CNc2cccc3cccnc23)c1O 206230 PFRRBRRUZKYWLG-UHFFFAOYSA-N 280.327 3.561 10 50 CHCA COc1ccc(/N=N/c2nc3ccccc3n2C)cc1 3876405 VKAQTXHUKRTYFU-ISLYRVAYSA-N 266.304 3.997 10 50 CHCA COC(=O)c1ccc(N/N=N/c2ccccc2)cc1 18117109 UDQNZSNRUYGNCC-UHFFFAOYSA-N 255.277 3.584 10 50 CHCA O=C1c2ccccc2C(=O)[C@@H]2CC3=C(C[C@H]12)[C@H]1C=C[C@H]3CC1 101037208 GUXDVQLPFJHJAZ-GNTOHDJUSA-N 290.362 3.984 10 50 CHCA Brc1ccc(/N=N/N2CCCC2)cc1 1651061 VNIADXHPZRPGIW-OUKQBFOZSA-N 254.131 3.544 10 50 CHCA Oc1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1 82088793 LDFFDYWHCCDSBO-UHFFFAOYSA-N 252.269 3.624 10 50 CHCA CCCN1CCCc2cc(CN[C@@H](C)CC)ccc21 32919789 ICRROYQRGSIMKQ-AWEZNQCLSA-N 260.425 3.737 10 50 CHCA Cc1ccc([C@H](N)c2c(O)ccc3ccccc23)cc1 32098979 WOXKSBPHXSAUAJ-SFHVURJKSA-N 263.340 3.902 10 50 CHCA Cc1ccc(C2=Nc3ccccc3N/C2=C\C(=O)O)cc1 104861788 BBQJQBIZSDPQJZ-GDNBJRDFSA-N 278.311 3.510 10 50 CHCA C[C@H](NC(=O)C(C)(C)C)c1ccc(N2CCCCC2)cc1 72117478 DCTIKJSHIGCJEH-AWEZNQCLSA-N 288.435 3.900 10 50 CHCA Cc1cc(O)ccc1Nc1nc(-c2ccncc2)cs1 612498 JECDMRYCKCQNSX-UHFFFAOYSA-N 283.356 3.963 10 50 CHCA CCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1 4701848 NCCDUMYZCJREKV-UHFFFAOYSA-N 270.376 3.753 10 50 CHCA COc1ccc(CN2CCCC[C@H]2c2cccnc2)c(O)c1 22023297 HMBGMIYYOICRLN-KRWDZBQOSA-N 298.386 3.523 10 50 CHCA Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O 1772572721 ANMQADUROYWADA-FMQUCBEESA-N 296.330 3.583 10 50 CHCA Nc1sccc1C(=O)Nc1cc(Cl)cc(Cl)c1 17009735 FTYGHIZQZQRROA-UHFFFAOYSA-N 287.171 3.889 10 50 CHCA CCC(=O)N[C@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1 222446721 USANONINUKRCLW-ZIAGYGMSSA-N 274.408 3.510 10 50 CHCA Cc1ccc(-c2n[nH]c(/N=N/c3ccc(O)cc3)n2)cc1 13124252 ZFISAADNUJLVHY-HTXNQAPBSA-N 279.303 3.901 10 50 CHCA CC1CCN(c2ccc([C@@H](C)NC(=O)C(C)C)cc2)CC1 72117332 JWWULYVUPMFNPG-OAHLLOKOSA-N 288.435 3.756 10 50 CHCA O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)cc2[C@H]2C=CC[C@@H]21 4957337 CBSRXMMJHDMLKI-YVZVNANGSA-N 284.142 3.532 10 50 CHCA CCOc1ccc(-c2nc(CN=[N+]=[N-])c(C)o2)cc1OC 67172550 SKGVUFFKZHSJKV-UHFFFAOYSA-N 288.307 3.868 10 50 CHCA CC(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc12 3958716 BVRHZDYUBJFXJS-LJQANCHMSA-N 291.350 3.771 10 50 CHCA c1ccc2c(Nc3nncs3)c3ccccc3nc2c1 4151277 BXPSRTMMZJWLBI-UHFFFAOYSA-N 278.340 3.983 10 50 CHCA O=C(NCc1ccc(N2CCCC2)cc1)Nc1ccccc1 10113484 BDPGEZJDKHINSR-UHFFFAOYSA-N 295.386 3.609 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccccc1C 100499313 OUJUIWKZTHFKTI-RUNIHZNKSA-N 292.342 3.870 10 50 CHCA Cc1ccc(O)c(CN(C)Cc2cccc3ncccc23)c1 65375093 DILNJGSIRUGYNC-UHFFFAOYSA-N 292.382 3.881 10 50 CHCA Cc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1 16954834 INPHSKFPFRVDJE-WJDWOHSUSA-N 262.308 3.976 10 50 CHCA COc1ccc(/N=N/Nc2ccc(OC)cc2)cc1 18044169 RUSFPLDAQJKCBQ-UHFFFAOYSA-N 257.293 3.815 10 50 CHCA CC1(CNCc2ccccc2O)C2CC3CC(C2)CC1C3 5043982 FRNYNAGCUIJFRD-UHFFFAOYSA-N 285.431 3.944 10 50 CHCA Nc1ccc(OCCCCCOc2ccccc2)cc1 5279451 XIRZCQLTCRQNDW-UHFFFAOYSA-N 271.360 3.897 10 50 CHCA Cc1ccc(NCc2ccc(N(C)C)cc2)cc1C 409973 SKNYKTPVXGSEJC-UHFFFAOYSA-N 254.377 3.982 10 50 CHCA COc1ccc(Cl)cc1NCc1cccc(OC)c1O 397778 MGXVZZPUHUZPIY-UHFFFAOYSA-N 293.750 3.675 10 50 CHCA CCOc1ccc(COc2ccc(N)cc2)cc1OCC 2534300 AZTOQTKZMYIBFM-UHFFFAOYSA-N 287.359 3.645 10 50 CHCA Cc1cc([C@@H](C)C(=O)O)c(C)n1-c1ccc(Cl)cc1 3630613 PFCHOUQUXDZKQF-SNVBAGLBSA-N 277.751 3.936 10 50 CHCA O=c1oc2ccc(Cl)cc2nc1-c1ccccc1 71772680 IXIWXAORIJQRHB-UHFFFAOYSA-N 257.676 3.508 10 50 CHCA CC(C)C(=O)N[C@@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1 107041821 TYGKGHHEHUJRPJ-CABCVRRESA-N 288.435 3.756 10 50 CHCA CCCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 2706848 IGTKSGCWEUHTOE-XFXZXTDPSA-N 295.404 3.827 10 50 CHCA O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1 1183633 OTXFECIOZJYCLR-UHFFFAOYSA-N 293.413 3.858 10 50 CHCA aggregator C[C@H]1CCCN(Cc2cc(-c3cccnc3)ccc2O)C1 15006615 YOHNHXIJRQUGBU-AWEZNQCLSA-N 282.387 3.686 10 50 CHCA CN(C)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1 16954838 DANSIMLWHXMFNU-VBKFSLOCSA-N 291.350 3.734 10 50 CHCA O=C1c2ccccc2C(=O)c2cc3ccccc3cc21 3848023 LZPBKINTWROMEA-UHFFFAOYSA-N 258.276 3.615 10 50 CHCA biogenic,in-vitro Cc1cc(O)cc(O)c1N=Nc1ccc([N+](=O)[O-])cc1 254598478 XDOOUKIUNUWEFT-UHFFFAOYSA-N 273.248 3.730 10 50 CHCA Oc1ccc2ccccc2c1CN1CCCCCC1 44069 SATCUIIDAFFSNF-UHFFFAOYSA-N 255.361 3.921 10 50 CHCA O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2)cc1 18190894 ARZXRNWGDUQLMO-UHFFFAOYSA-N 287.235 3.614 10 50 CHCA COc1cc([N+](=O)[O-])cc2c1N[C@H](C(C)C)[C@H]1CC=C[C@@H]21 12382056 HIBSMHBAVKHZQH-TYNCELHUSA-N 288.347 3.713 10 50 CHCA COc1ccc(N(C)Cc2cc(O)ccc2Cl)cc1 1307904327 FWFXPQJKWGKCGV-UHFFFAOYSA-N 277.751 3.691 10 50 CHCA CN(C1=NC(=O)/C(=C\c2ccccc2)S1)c1ccccc1 4982121 ITGOTKMPGQHAMR-NTCAYCPXSA-N 294.379 3.793 10 50 CHCA CC(C)(C)C1=C[C@@]2(C(C)(C)C)C(=O)C(=O)[C@H]1[C@H]1C=C[C@@H]12 104289761 UBZKUXJIQQXWAG-FNCVKVGOSA-N 272.388 3.575 10 50 CHCA CC[C@H](N[C@H](C)Cc1ccc(O)cc1)c1ccccc1O 155668713 GVXNRXFZMBCYGZ-DYVFJYSZSA-N 285.387 3.770 10 50 CHCA CCCSc1nc(O)c(/N=N/c2ccccc2)c(O)n1 114178049 MYEZEXNTEBKOLN-WUKNDPDISA-N 290.348 3.805 10 50 CHCA COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1 17175696 WGISVRVYQCZWOR-SFQUDFHCSA-N 292.338 3.501 10 50 CHCA Cc1cc(C=O)c(C)n1-c1cccc(Br)c1 2597450 LMMZIVDXKFJSTA-UHFFFAOYSA-N 278.149 3.669 10 50 CHCA in-vitro CCCCN1C(=O)/C(=C\Nc2ccccc2)SC1=S 16102068 ATPNYYBNSLRFIZ-ZRDIBKRKSA-N 292.429 3.600 10 50 CHCA CC(C)(C)C1=C[C@@]2(C(C)(C)C)C(=O)C(=O)[C@H]1[C@@H]1C=C[C@H]12 254533785 UBZKUXJIQQXWAG-XZLHDYMISA-N 272.388 3.575 10 50 CHCA Oc1ccc(Cl)cc1CNc1nc2ccccc2[nH]1 285494 CICSCGMRUIMBNF-UHFFFAOYSA-N 273.723 3.534 10 50 CHCA Nc1ccc(Oc2ncnc(C(F)(F)F)c2Cl)cc1 261494858 MVVUFOBCGMCSFN-UHFFFAOYSA-N 289.644 3.523 10 50 CHCA CCOc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)cc1 15722914 SGEXIFZPSAVTFK-UVTDQMKNSA-N 296.322 3.968 10 50 CHCA CCOc1cccc(CN(CC)Cc2ccccc2)c1O 4988523 VSZZWGXEOUVQAS-UHFFFAOYSA-N 285.387 3.813 10 50 CHCA COc1ccc(-n2c(C)cc3c2C[C@@H](C)CC3=O)cc1OC 2512783 JWWNZBUOWDKNHR-LLVKDONJSA-N 299.370 3.568 10 50 CHCA CCCCN1C(=O)/C(=C/c2ccccc2F)SC1=S 2834430 WOUODZVELICYOC-XFXZXTDPSA-N 295.404 3.827 10 50 CHCA CCN(CC)c1ccc(/N=N/c2cc[n+](C)cc2)cc1 34283498 JGOLYZLRQQTGKI-UHFFFAOYSA-N 269.372 3.773 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cccc(C)c1 102268734 HOCOHJOHXLVSRA-VRTBNJGNSA-N 292.342 3.870 10 50 CHCA COc1ccc2c(c1)c(=O)oc1cc(OC(C)C)ccc12 88651 IRHALWJVYZFURZ-UHFFFAOYSA-N 284.311 3.742 10 50 CHCA biogenic S=C(NNc1ccccc1)Nc1ccc(Cl)cc1 2161968 HMXMVJBDDXZYBL-UHFFFAOYSA-N 277.780 3.654 10 50 CHCA CC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12 3958714 BVRHZDYUBJFXJS-IBGZPJMESA-N 291.350 3.771 10 50 CHCA CC(C)CN1C(=O)/C(=C/[C@H]2CC=CCC2)SC1=S 2707184 IZXBODQUOMRHIG-LCFDYFRESA-N 281.446 3.743 10 50 CHCA C=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 56871 HBWITNNIJDLPLS-UHFFFAOYSA-N 266.388 3.880 10 50 CHCA in-vitro CN(C)c1ccc(/C=C/[C@@](C)(O)c2ccccc2)cc1 196836 YJHJPVBBSXKVOJ-KAUXGEHWSA-N 267.372 3.674 10 50 CHCA CC(=O)c1c(C(C)=O)c(C)n(-c2cc(C)c(C)cc2N)c1C 93427 TXTZZPHJFDMXCK-UHFFFAOYSA-N 298.386 3.698 10 50 CHCA CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S 1158995 JNIFMGZWSVWZMS-FLIBITNWSA-N 297.832 3.951 10 50 CHCA CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(F)cc1 4754716 DUVZGPXJTLNDRJ-BOPFTXTBSA-N 294.329 3.940 10 50 CHCA COc1ccc(O)c(CN2CCCC[C@@H]2c2cccnc2)c1 22023314 FIASJTCNOGERCK-QGZVFWFLSA-N 298.386 3.523 10 50 CHCA CCc1ccc(/C=C2\SC(=S)N(CC)C2=O)s1 15010942 QDRLOHMDIOOZEM-YFHOEESVSA-N 283.443 3.532 10 50 CHCA Cc1ccc(O)c(CN(C)[C@H](C)c2cccs2)c1 65405159 ULPURDABWIVJED-GFCCVEGCSA-N 261.390 3.955 10 50 CHCA CCOC(=O)c1cc(/N=N/c2ccccc2)ccc1O 4774508 TYWCNSYMLULURH-WUKNDPDISA-N 270.288 3.984 10 50 CHCA Cc1ccc(/C=C2/SC(=S)N(CC(C)C)C2=O)cc1 1182221 MXROCRZAZQZQBU-MDWZMJQESA-N 291.441 3.852 10 50 CHCA CN(C)c1ccc(CN2CCC[C@@H]3CCCC[C@H]32)cc1 5686949 VEDDXXVOTCVJGB-FUHWJXTLSA-N 272.436 3.907 10 50 CHCA CC(C)CN1C(=O)/C(=C\c2ccccc2F)SC1=S 5497871 QGOCGDXDFNURDZ-KPKJPENVSA-N 295.404 3.683 10 50 CHCA CCOc1cccc(CNc2cccc(F)c2)c1O 280486 DFBQFSSVNBCVAH-UHFFFAOYSA-N 261.296 3.542 10 50 CHCA Cc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)o1 22135382 DQLVEQKLVGMEFI-LCYFTJDESA-N 252.269 3.569 10 50 CHCA Brc1ccc(/N=N/c2c[nH]cn2)cc1 71772510 YZGOPLCWLFQFGC-BUHFOSPRSA-N 251.087 3.588 10 50 CHCA COc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1O 22023195 FXIRDCQKVPVYIE-MRXNPFEDSA-N 298.386 3.523 10 50 CHCA CC(C)CN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S 5497837 IZXBODQUOMRHIG-OYGDSYQHSA-N 281.446 3.743 10 50 CHCA COc1ccccc1/C=C1/C=C(c2ccc(C)cc2)OC1=O 297996 DGONBUSLNDQYDK-WJDWOHSUSA-N 292.334 3.985 10 50 CHCA CC(C)N1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 19893246 RRZHTGRCXODLJQ-DEKJKZHBSA-N 289.425 3.852 10 50 CHCA Cc1cc2c(n1-c1cccc(C(=O)O)c1)CC(C)(C)CC2=O 2561611 DAJUCDQEACPUIJ-UHFFFAOYSA-N 297.354 3.639 10 50 CHCA CCCCN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S 4820490 KHOONXFSHGEXMF-KPMWUXBGSA-N 281.446 3.887 10 50 CHCA COc1ccc(N/N=N\c2ccc([N+](=O)[O-])cc2)cc1 18011128 COVFQWCZXRVBBP-UHFFFAOYSA-N 272.264 3.714 10 50 CHCA O=C1c2ccccc2C(=O)[C@@H]2C3=C(C=C[C@H]12)CC=CC3 575628851 DFYISETUWRPGGX-JKSUJKDBSA-N 262.308 3.514 10 50 CHCA Cc1ccc2ccc(C3C(=O)c4ccccc4C3=O)nc2c1 100455803 HUNOPLLEKHNEKN-UHFFFAOYSA-N 287.318 3.706 10 50 CHCA Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 196662 ITHVHASAWMAMQC-UHFFFAOYSA-N 272.307 3.663 10 50 CHCA in-vivo Cc1oc(C(=O)O)cc1COc1ccccc1Cl 4278533 RJQKXNXJUSWHDZ-UHFFFAOYSA-N 266.680 3.519 10 50 CHCA Oc1ccccc1CNc1c(F)c(F)c(F)c(F)c1F 1817262 KITIVVCYGUAUMA-UHFFFAOYSA-N 289.203 3.700 10 50 CHCA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 111442224 MJQOADCEHBWLGT-CKEIUWERSA-N 292.338 3.606 10 50 CHCA Cc1cccc(NCc2c(O)ccc3ccccc23)n1 18322855 PICBEQUIAFOUKR-UHFFFAOYSA-N 264.328 3.861 10 50 CHCA CN(C)c1ccc(CNc2nc3ccccc3s2)cc1 562832 KAKSUKWCXLNYED-UHFFFAOYSA-N 283.400 3.974 10 50 CHCA Nc1sccc1C(=O)c1ccccc1C(F)(F)F 196076488 VTYBRLVIXCWAPX-UHFFFAOYSA-N 271.263 3.580 10 50 CHCA Cc1cc(C)c(O)c(CN2CCc3cccc(F)c3C2)c1 767989712 RXVFGGJJCVXTJF-UHFFFAOYSA-N 285.362 3.706 10 50 CHCA Cc1ccc(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)cc1 5008882 AFITUONLJCEZNL-GDNBJRDFSA-N 295.363 3.762 10 50 CHCA Cc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1 1189997 YDOMQDOQNKFMNM-WQLSENKSSA-N 277.414 3.605 10 50 CHCA Cc1ccc2c(c1)C(=O)c1c(ccc3ccccc13)C2=O 4769016 TUSKHYKFILIKSO-UHFFFAOYSA-N 272.303 3.924 10 50 CHCA Cc1ccsc1/C=C1\SC(=S)N(C(C)C)C1=O 1188184 VRCIWWHKQHDKIS-POHAHGRESA-N 283.443 3.666 10 50 CHCA C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O 22060664 XQZVQQZZOVBNLU-QDTBLXIISA-N 286.371 3.523 10 50 CHCA in-vitro COc1ccc(N2[C@@H](C)C(=O)SC23CCCCC3)cc1 269644 MWUHNRKVOHZZAS-LBPRGKRZSA-N 291.416 3.824 10 50 CHCA CC(C)CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 5497856 SAYIEUJKHMNAGW-KPKJPENVSA-N 295.404 3.683 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccs1 13119001 VUYSZSSFJKWRMX-UVTDQMKNSA-N 268.341 3.554 10 50 CHCA CN(C)CCCN1c2ccccc2Oc2ccccc21 1684076 MRRZODWLDXCVIA-UHFFFAOYSA-N 268.360 3.882 10 50 CHCA CC(C)CN1C(=O)/C(=C/c2ccccc2F)SC1=S 2707197 QGOCGDXDFNURDZ-GHXNOFRVSA-N 295.404 3.683 10 50 CHCA Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1 2510245 FKOYORNUXJRIQT-UHFFFAOYSA-N 258.704 3.714 10 50 CHCA in-vivo O=[N+]([O-])c1ccc2c(c1)N1CCCc3cccc(c31)O2 4709705 PFJCEASECNPLII-UHFFFAOYSA-N 268.272 3.785 10 50 CHCA C[C@@H](NCc1ccc(N(C)C)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 101929809 YNJMJDGETDJAPG-VKZRIFJHSA-N 272.436 3.667 10 50 CHCA O=C1N=C(Nc2ccc(F)cc2)S/C1=C/c1ccccc1 442299 UQBHXDUJCFMAJG-GXDHUFHOSA-N 298.342 3.908 10 50 CHCA Oc1ccc(Cl)cc1CNc1cccc(F)c1 4989509 REHKNHQIBAXBGG-UHFFFAOYSA-N 251.688 3.797 10 50 CHCA O=C(C(=O)c1ccc(Br)cc1)c1ccccc1 1671393 REKFALFAMJBFCR-UHFFFAOYSA-N 289.128 3.515 10 50 CHCA COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 4429033 IHHSSHCBRVYGJX-UHFFFAOYSA-N 258.708 3.632 10 50 CHCA in-vitro CN(Cc1cc(F)ccc1O)Cc1cccc2cnccc12 67774490 NBALVBXFPXYAED-UHFFFAOYSA-N 296.345 3.712 10 50 CHCA COc1ccc(C2=C/C(=C/c3cccs3)C(=O)O2)cc1 199996 SPIBUQZAXMIXEY-XFXZXTDPSA-N 284.336 3.738 10 50 CHCA O=C(C(=O)c1cccc(Br)c1)c1ccccc1 2245405 XCYUGBZYQXRFED-UHFFFAOYSA-N 289.128 3.515 10 50 CHCA CCOc1ccc(CNc2ccc3c(c2)ncn3C)cc1 237899 IFJIDNKDMZHYLE-UHFFFAOYSA-N 281.359 3.584 10 50 CHCA CC(C)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S 1188125 ADKFCEQTIWMYEC-XFFZJAGNSA-N 297.832 3.950 10 50 CHCA Cc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2O)on1 35511228 SMZXJQKUWOGQKP-CYBMUJFWSA-N 292.766 3.679 10 50 CHCA Oc1ccc(Cc2ccccc2)cc1CN1CCCCC1 96026542 JFCAQHJAOJDLBW-UHFFFAOYSA-N 281.399 3.969 10 50 CHCA COc1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1 6181815 RLSDJPZMEHSQRV-FOCLMDBBSA-N 256.261 3.629 10 50 CHCA Cc1cc2n(n1)[C@H](c1ccccc1O)Nc1ccccc1-2 817676 TVRSIGGXIUNZRU-QGZVFWFLSA-N 277.327 3.537 10 50 CHCA CC1CCN(Cc2c(O)ccc3ccccc23)CC1 210923 LFRISHBOHIWJNJ-UHFFFAOYSA-N 255.361 3.777 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(C)cc1 100292258 MZPVWOCTNZRDJS-RUNIHZNKSA-N 292.342 3.870 10 50 CHCA O=C1/C(=C\c2ccco2)SC(=S)N1C1CCCCC1 1091460 AHCFSONFGAHXEN-FMIVXFBMSA-N 293.413 3.814 10 50 CHCA CC(C)Cn1c(CCC(=O)O)ccc1-c1ccccc1 470676 YHGZLFLHFKENMO-UHFFFAOYSA-N 271.360 3.828 10 50 CHCA CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O 3860875 YTPSFXZMJKMUJE-UHFFFAOYSA-N 264.324 3.760 10 50 CHCA biogenic,in-vitro CCN1C(=O)/C(=C\c2ccc([C@H]3C[C@H]3C)o2)SC1=S 220983254 QOCOSZAODXLWTF-FOYAHBHLSA-N 293.413 3.624 10 50 CHCA Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C 3861628 FXEKRIDRIFBJOR-UHFFFAOYSA-N 283.420 3.767 10 50 CHCA in-vitro Cc1ccc(C)n1-c1ccccc1Br 367504 YPUAFHPQVHBZKH-UHFFFAOYSA-N 250.139 3.857 10 50 CHCA in-vitro Cc1ccnc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1 202236 HXUKSDIMBGRFKV-UHFFFAOYSA-N 299.355 3.668 10 50 CHCA C[C@H]1C[C@H](C)CN(C/C=C/c2ccc(N(C)C)cc2)C1 4007789 KINJPXKQTQOCHR-DKLOGILVSA-N 272.436 3.744 10 50 CHCA CN(C)c1ccc([C@H]2CC=NN2c2ccccc2)cc1 464865 BGJLQYYGMXFXQQ-QGZVFWFLSA-N 265.360 3.690 10 50 CHCA O=[N+]([O-])c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21 216056930 PCLDVAXURCIUCS-REWJHTLYSA-N 294.354 3.748 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C)cc1 13060582 XBBJQEYIOGWMNL-ATVHPVEESA-N 276.339 3.801 10 50 CHCA [N-]=[N+]=NCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 1775973095 JLXXUGPLLWXEII-UHFFFAOYSA-N 278.621 3.608 10 50 CHCA CC(C)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S 1189881 PRUHOFJBBLLNLJ-XFFZJAGNSA-N 297.832 3.950 10 50 CHCA CC(C)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 1091452 SAYIEUJKHMNAGW-GHXNOFRVSA-N 295.404 3.683 10 50 CHCA Cc1cccc(/N=N/c2cc(C=O)c(O)cc2O)c1 6216747 HTLGUPRWUACGOZ-FOCLMDBBSA-N 256.261 3.634 10 50 CHCA CC[C@H](N[C@H](C)Cc1cccc(O)c1)c1ccccc1O 1875259602 CSQLYKQLTZUEHW-DYVFJYSZSA-N 285.387 3.770 10 50 CHCA O=C1c2ccccc2-c2onc3c(Cl)cc(N4CC4)c1c23 2896222 AODYLKQKDXNYPK-UHFFFAOYSA-N 296.713 3.513 10 50 CHCA O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2)cc1 1199540 VRNCZWQQVCTSAL-UVTDQMKNSA-N 297.404 3.842 10 50 CHCA in-vitro CN(C)CC/C=C1\c2ccccc2C[C@H](O)c2ccccc21 1481952 GHWBJXOKAFHZAI-KZFLWGQDSA-N 293.410 3.660 10 50 CHCA endogenous,world Oc1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1 135794 CDBGSWUVVRUXQM-UHFFFAOYSA-N 278.311 3.787 10 50 CHCA CN(C)c1ccc(/C=C/[C@](C)(O)c2ccccc2)cc1 196844 YJHJPVBBSXKVOJ-JKGDOXCYSA-N 267.372 3.674 10 50 CHCA CCSCCOC(=O)C1=C(C)Nc2ccccc2S1 4045799 JWPVJVMFKPUVNS-UHFFFAOYSA-N 295.429 3.732 10 50 CHCA CCC(=O)N[C@@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1 222446659 USANONINUKRCLW-KGLIPLIRSA-N 274.408 3.510 10 50 CHCA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2 111442265 QTKRLZDSHXZXNP-XNJGSVPQSA-N 292.338 3.606 10 50 CHCA Cc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 1182222 MXROCRZAZQZQBU-JYRVWZFOSA-N 291.441 3.852 10 50 CHCA CC1=CCN(C(=O)c2c(C)c3cccc(C)c3n2C)CC1 426563460 VPKPBKIEAVYYCZ-UHFFFAOYSA-N 282.387 3.587 10 50 CHCA Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1O 1875337538 XJZSADKWMMNWMI-UHFFFAOYSA-N 254.207 3.784 10 50 CHCA O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)cc2[C@@H]2C=CC[C@@H]12 4957338 CBSRXMMJHDMLKI-DNSOKLHBSA-N 284.142 3.532 10 50 CHCA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21 101832267 FTLXFUPUXCNGKF-QHSBEEBCSA-N 294.354 3.748 10 50 CHCA Cc1ccc(CC2C(=O)c3ccccc3C2=O)c(C)c1 100807082 PIPNICLLSKZCLA-UHFFFAOYSA-N 264.324 3.541 10 50 CHCA CN1C(=O)/C(=C\c2ccc3ccccc3c2)SC1=S 5023874 KWIMSIITCVUUPX-UKTHLTGXSA-N 285.393 3.671 10 50 CHCA CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S 4477968 YPDFZFLJWFYJOX-HOJJKJLFSA-N 289.425 3.854 10 50 CHCA Cc1ccnc(-n2c(C)ccc2C)c1Br 230553200 TYEYKEABBZVZBL-UHFFFAOYSA-N 265.154 3.560 10 50 CHCA COc1cccc(CNc2ccccc2Cl)c1O 398613 NEQFNICJNVETED-UHFFFAOYSA-N 263.724 3.666 10 50 CHCA CN(C)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 7992850 KHUUTHZSRXABAC-DTQAZKPQSA-N 291.398 3.814 10 50 CHCA in-vitro O=C(Nc1ccccc1)c1sc2ccccc2c1O 34056989 CQDUYHRGSWDBSX-UHFFFAOYSA-N 269.325 3.859 10 50 CHCA CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S 1165822 BLLSTWQRKMMANR-FLIBITNWSA-N 297.832 3.951 10 50 CHCA CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 5314867 AYRUPMJEWWBSGQ-JXMROGBWSA-N 283.805 3.561 10 50 CHCA Cc1cc(CN(C)C)c(O)c(C2(C)CCCCC2)c1 109660 MNMBYGSLWJITRQ-UHFFFAOYSA-N 261.409 3.984 10 50 CHCA Cc1ccnc(NCc2c(O)ccc3ccccc23)c1 18107059 BIBREOZCSNFKLF-UHFFFAOYSA-N 264.328 3.861 10 50 CHCA CCn1cnc2cc(NCc3ccc(OC)cc3)ccc21 423332 BTUKXUOJPKBPIP-UHFFFAOYSA-N 281.359 3.677 10 50 CHCA aggregator CCCN(Cc1cc(Cl)ccc1O)CC1CC1 218875 NBXOPMSVGPSIMV-UHFFFAOYSA-N 253.773 3.668 10 50 CHCA C[C@H]1CCCN(c2ccc(CNC(=O)C(C)(C)C)cc2)C1 72115669 VLLUPTYKMJIHOT-AWEZNQCLSA-N 288.435 3.585 10 50 CHCA COc1ccc(-n2c(C)cc3c2CC(C)(C)CC3=O)cc1 2512814 MOXQEAHYSLVEDS-UHFFFAOYSA-N 283.371 3.949 10 50 CHCA CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 2539817 BTGAJCKRXPNBFI-OAHLLOKOSA-N 295.382 3.630 10 50 CHCA biogenic,in-vivo Cc1ccc2nc(C3C(=O)c4ccccc4C3=O)ccc2c1 100256274 VAIIGTVFJAYEKS-UHFFFAOYSA-N 287.318 3.706 10 50 CHCA Cc1cc(N)ccc1N=Nc1ccc([N+](=O)[O-])cc1 254814895 YVJFVECKROREIF-UHFFFAOYSA-N 256.265 3.901 10 50 CHCA COc1cccc(CNc2ccc(F)c(Cl)c2)c1O 257141 KGFABZAWGFHXBN-UHFFFAOYSA-N 281.714 3.805 10 50 CHCA CCCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 5503604 IGTKSGCWEUHTOE-FMIVXFBMSA-N 295.404 3.827 10 50 CHCA O=C1c2ccccc2C(=O)[C@H]2C3=C(C=C[C@H]12)CC=CC3 575628849 DFYISETUWRPGGX-HOTGVXAUSA-N 262.308 3.514 10 50 CHCA CC(=O)c1c(C)[nH]c(/N=N/c2cccc(C(=O)O)c2)c1C 4218224 ZOSPVPUJOQGNSM-ISLYRVAYSA-N 285.303 3.948 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(F)c1 14011431 QLNZQKNYBJKUTH-WJDWOHSUSA-N 280.302 3.632 10 50 CHCA COc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1 88819 JGOTVAXIWAWIIS-WJDWOHSUSA-N 292.334 3.985 10 50 CHCA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@@H]21 101832276 FTLXFUPUXCNGKF-AYRXBEOTSA-N 294.354 3.748 10 50 CHCA CCOc1ccc(-c2nc(CN=[N+]=[N-])c(C)o2)cc1 67172551 KQJNHPOUSBQFBN-UHFFFAOYSA-N 258.281 3.859 10 50 CHCA COc1ccc(CN2CCCC[C@@H]2c2cccnc2)c(O)c1 22023296 HMBGMIYYOICRLN-QGZVFWFLSA-N 298.386 3.523 10 50 CHCA O=[N+]([O-])c1cccc(NCc2cc(Cl)ccc2O)c1 2565425 NBWQBIPSCACWKH-UHFFFAOYSA-N 278.695 3.566 10 50 CHCA O=C(O)/C=C\C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 13941791 SUHCFASZEVEUDG-SCRWOOCSSA-N 295.298 3.681 10 50 CHCA COc1ccc(CNc2ccc(F)c(Cl)c2)c(O)c1 280121 GVRIMXQBCAIIIF-UHFFFAOYSA-N 281.714 3.805 10 50 CHCA C[C@]12OCC[C@H]1[C@@H](c1ccccc1O)Nc1ccccc12 71771850 KWMHGJYCAUEFMW-BMGDILEWSA-N 281.355 3.811 10 50 CHCA O=[N+]([O-])c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21 100706392 PCLDVAXURCIUCS-YIYPIFLZSA-N 294.354 3.748 10 50 CHCA CCCn1cnc2cc(NCc3ccccc3O)ccc21 2338914 VJTPPRHRQNZYAU-UHFFFAOYSA-N 281.359 3.764 10 50 CHCA CN(C)c1ccc([C@@H]2NN=C(Cc3ccccc3)S2)cc1 5319385 XRDDUQBJZKMWFX-QGZVFWFLSA-N 297.427 3.644 10 50 CHCA C[C@]12OCC[C@@H]1[C@@H](c1ccccc1O)Nc1ccccc12 101363542 KWMHGJYCAUEFMW-ZTFGCOKTSA-N 281.355 3.811 10 50 CHCA Oc1ccccc1CN[C@H]1CCCc2c(F)cccc21 824468053 BENPETWMHNXAGU-INIZCTEOSA-N 271.335 3.699 10 50 CHCA Oc1ccc(NCc2ccc(Br)cc2)cc1 359753 ILJGLDKNRMBPNI-UHFFFAOYSA-N 278.149 3.767 10 50 CHCA Cc1cccc(C)c1C(=O)C(=O)c1c(C)cccc1C 36406738 ZWDSNUZJJMNTFC-UHFFFAOYSA-N 266.340 3.986 10 50 CHCA CCc1ccc(NCc2ccc(N(C)C)cc2)cc1 4773639 ZNRLKNYMQBKVMF-UHFFFAOYSA-N 254.377 3.927 10 50 CHCA COc1ccc(CNc2cnc3ccccc3c2)c(O)c1 206234 MLKATTNOWSHAIK-UHFFFAOYSA-N 280.327 3.561 10 50 CHCA Cc1ccsc1/C=C1/SC(=S)N(CC(C)C)C1=O 1446646 ZTRCUUUXDNXOPH-IZZDOVSWSA-N 297.470 3.914 10 50 CHCA COc1cccc(CNc2cc(Cl)ccc2C)c1O 397849 BNPLPVDOVIZPTR-UHFFFAOYSA-N 277.751 3.975 10 50 CHCA O=C1c2ccccc2C(=O)c2cc3c(cc21)[C@H]1CC[C@H]3C1 101051598 PAUDMXSVZLTRST-QWRGUYRKSA-N 274.319 3.827 10 50 CHCA CN(C)c1ccc(CN2CCCC[C@H]2c2cccnc2)cc1 584904351 HYUKIKGTXIQLNB-IBGZPJMESA-N 295.430 3.875 10 50 CHCA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21 15930122 FTLXFUPUXCNGKF-CUFDPUGPSA-N 294.354 3.748 10 50 CHCA O=C1c2ccccc2C(=O)C1c1cccc(Cl)c1 101364077 CXVIGZJKUNHFRZ-UHFFFAOYSA-N 256.688 3.503 10 50 CHCA Oc1c(C2=NN[C@@H](c3ccccc3)C2)ccc2ccccc12 120740 HEUUZURKTYOCHE-QGZVFWFLSA-N 288.350 3.984 10 50 CHCA Oc1ccc(Cl)cc1C1=NN[C@H](c2ccccc2F)C1 534940 RUCSPLNZEQHLMO-ZDUSSCGKSA-N 290.725 3.623 10 50 CHCA biogenic O=Cc1cnc(Sc2nc3ccccc3s2)s1 1398736 ORLYVQPXZHRLPQ-UHFFFAOYSA-N 278.383 3.717 10 50 CHCA Cc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1 37797 HVOSWNCTGOTMRC-RMKNXTFCSA-N 255.317 3.500 10 50 CHCA COc1ccc(O)c(CN2CCCC[C@H]2c2cccnc2)c1 22023315 FIASJTCNOGERCK-KRWDZBQOSA-N 298.386 3.523 10 50 CHCA CCCCN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S 4820489 KHOONXFSHGEXMF-OCUQMRJBSA-N 281.446 3.887 10 50 CHCA CC(C)CN1C(=O)/C(=C/c2cccs2)SC1=S 2707208 KVEIPRWIMPMKBJ-POHAHGRESA-N 283.443 3.605 10 50 CHCA CC(C)(C)OC(=O)c1sc(Cl)c(Cl)c1O 575409776 BGHIXNWYNKZBFE-UHFFFAOYSA-N 269.149 3.716 10 50 CHCA CCCCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S 5503600 UNVGTIOTYPJHHZ-JLHYYAGUSA-N 291.441 3.996 10 50 CHCA CCn1c(NCc2cc(C)ccc2O)nc2ccccc21 285488 APJLAFFWPYZDSD-UHFFFAOYSA-N 281.359 3.682 10 50 CHCA Cc1cc(-n2c(C)cc(CO)c2C)ccc1Br 470194 AKMRKHCVXKOCJQ-UHFFFAOYSA-N 294.192 3.657 10 50 CHCA Oc1c(C2=NN[C@H](c3ccccc3)C2)ccc2ccccc12 120744 HEUUZURKTYOCHE-KRWDZBQOSA-N 288.350 3.984 10 50 CHCA CCN(CC)c1ccc(CNCc2cccs2)cc1 360464 NJYATSAMUKBJGQ-UHFFFAOYSA-N 274.433 3.884 10 50 CHCA O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2 2578377 MJQOADCEHBWLGT-JKIFEVAISA-N 292.338 3.606 10 50 CHCA COc1cccc(CNc2ccc(C)c(Cl)c2)c1O 397888 NHNBZAURMKBLOF-UHFFFAOYSA-N 277.751 3.975 10 50 CHCA Cc1ccc(O)c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1 13122765 LOMHLTCFVDRIKL-AWEZNQCLSA-N 286.762 3.793 10 50 CHCA CC(C)C(=O)N[C@@H](C)c1ccc(N2CCCCC2)cc1 72117641 WLECKHFUYGNTFX-AWEZNQCLSA-N 274.408 3.510 10 50 CHCA Cc1ccc(C2=NN[C@H](c3ccc(N(C)C)cc3)S2)cc1 4046345 FZWJVORMPIFGDI-KRWDZBQOSA-N 297.427 3.758 10 50 CHCA Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)CC2=O 2380888 ZILGCGWTYCIRPH-UHFFFAOYSA-N 297.354 3.670 10 50 CHCA Cc1ccc(C(=O)Nc2cccc(N3CCCC3)c2)cc1 381976 BOXDEGOYLTXUFB-UHFFFAOYSA-N 280.371 3.848 10 50 CHCA CC[C@H]1Cc2ccccc2CN1Cc1ccccc1O 170597317 GLSZGTUMHCQLLL-KRWDZBQOSA-N 267.372 3.729 10 50 CHCA O=Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O 5513205 ITTSIMLWANMLRF-CCEZHUSRSA-N 271.232 3.528 10 50 CHCA COC(=O)c1ccc(N/N=N/c2ccc(C)cc2)cc1 18044419 PRQMYDIISFXPRJ-UHFFFAOYSA-N 269.304 3.892 10 50 CHCA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NCc1ccccc1O)C2 107044684 AVTKPBRAYCSVAB-QRTARXTBSA-N 259.393 3.697 10 50 CHCA COc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1 15016272 HQLTUKXUNPCMBT-PTNGSMBKSA-N 278.307 3.677 10 50 CHCA C[C@H]1CCCCN1Cc1c(O)ccc2ccccc12 278754 ATMYDQFRTXWKCF-ZDUSSCGKSA-N 255.361 3.920 10 50 CHCA Nc1ccc(Oc2ccccc2Br)cc1 11804878 LIZVXEHACJOPPH-UHFFFAOYSA-N 264.122 3.824 10 50 CHCA Nc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1 6534195 ZSXPZXNNLLYIBO-UHFFFAOYSA-N 267.357 3.784 10 50 CHCA Oc1ccc(Cl)cc1C1=NN[C@@H](c2ccccc2F)C1 534939 RUCSPLNZEQHLMO-CYBMUJFWSA-N 290.725 3.623 10 50 CHCA biogenic O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)cc2[C@@H]2C=CC[C@H]12 2932231 CBSRXMMJHDMLKI-RGNHYFCHSA-N 284.142 3.532 10 50 CHCA CC[C@H](C)N1C(=O)/C(=C/c2cccs2)SC1=S 1165007 HLUXNZTZLJUSFJ-LRUQUBRESA-N 283.443 3.748 10 50 CHCA Cc1ccc(NCc2ccc(N(C)C)cc2)c(C)c1 409970 AEHWMWHQSRFBHW-UHFFFAOYSA-N 254.377 3.982 10 50 CHCA Nc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1 22205700 SYLFKCCCMAKZKF-UHFFFAOYSA-N 268.238 3.662 10 50 CHCA COc1ccc(N2Cc3ccccc3C2)cc1Cl 470950 MIKWSOUOBKKUJS-UHFFFAOYSA-N 259.736 3.869 10 50 CHCA aggregator Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1 1383090 YGLRJOGUBPRKFR-UHFFFAOYSA-N 272.307 3.663 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(C)cc1 100292256 MZPVWOCTNZRDJS-VRTBNJGNSA-N 292.342 3.870 10 50 CHCA Cc1cc(Cn2nnc3ccccc32)c(O)c(C(C)(C)C)c1 5378717 SZGFHWBQVQWRSA-UHFFFAOYSA-N 295.386 3.791 10 50 CHCA CC(C)CN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S 5497835 IZXBODQUOMRHIG-SERMCNLOSA-N 281.446 3.743 10 50 CHCA CC(C)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S 5498198 PRUHOFJBBLLNLJ-YRNVUSSQSA-N 297.832 3.950 10 50 CHCA Cn1c(/N=N/c2ccc(O)cc2)nc2ccccc21 3876524 LXXSIKJFRJYFRZ-WUKNDPDISA-N 252.277 3.694 10 50 CHCA CCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1 203159 PFRXJEDCOMKDBZ-UHFFFAOYSA-N 298.386 3.541 10 50 CHCA CC(C)(C)[C@]12C=C[C@](C(C)(C)C)(C(=O)C1=O)[C@H]1C=C[C@@H]12 45071488 NACDSWZKNCRISJ-GNTOHDJUSA-N 272.388 3.575 10 50 CHCA C[C@@H]1CCCN(Cc2cc(Cl)cc(Cl)c2O)C1 19634967 RISPVDIVGKGSIN-SECBINFHSA-N 274.191 3.931 10 50 CHCA COC(=O)c1cc(/N=N/c2ccccc2)ccc1OC(C)=O 71772843 QZYGVWTZEBKKMQ-ISLYRVAYSA-N 298.298 3.814 10 50 CHCA Cc1ccc(C)n1-c1cccc(C(=O)OC(C)C)c1 487286 ARPIUNUYZFAQCA-UHFFFAOYSA-N 257.333 3.659 10 50 CHCA CCN1C(=O)/C(=C/c2c(C)cc(C)cc2C)SC1=S 1023120 LMCFEUGBZHDNNU-JYRVWZFOSA-N 291.441 3.833 10 50 CHCA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccccc1 100048811 XCKGFJPFEHHHQA-ZDBRSUKYSA-N 278.315 3.562 10 50 CHCA in-vitro Nc1ccc(Nc2nc(-c3ccccn3)cs2)cc1 281285 HURGMNZUGRQOHU-UHFFFAOYSA-N 268.345 3.531 10 50 CHCA C[C@H](NCc1ccccc1)c1cc(Cl)ccc1O 4182899 WRZDLRLFAQCKBJ-NSHDSACASA-N 261.752 3.896 10 50 CHCA Nc1ccc(Oc2ccc(-c3cccc(O)c3)cc2)nc1 426699878 GVVSUQADPLNYMX-UHFFFAOYSA-N 278.311 3.829 10 50 CHCA O=C1c2ccccc2-c2nnc(-c3ccc(F)c(F)c3)cc21 3104594 VKCMZHTZEXHSJI-UHFFFAOYSA-N 294.260 3.633 10 50 CHCA COc1ccccc1/N=N/c1ccc(O)c(C=O)c1 6182587 DOTFNTYQQLWVFT-FOCLMDBBSA-N 256.261 3.629 10 50 CHCA COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N 254843945 DBENZRUFCCLWPP-UHFFFAOYSA-N 256.309 3.583 10 50 CHCA COc1cccc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1 1397448 GHOQDMKFSJKORX-UHFFFAOYSA-N 283.371 3.949 10 50 CHCA Cc1cc2n(n1)[C@@H](c1ccccc1O)Nc1ccccc1-2 817675 TVRSIGGXIUNZRU-KRWDZBQOSA-N 277.327 3.537 10 50 CHCA CC(C)C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 107041824 TYGKGHHEHUJRPJ-GJZGRUSLSA-N 288.435 3.756 10 50 CHCA Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 38213331 JROBFACAMCMLJS-UHFFFAOYSA-N 269.222 3.960 10 50 CHCA in-vitro O=[N+]([O-])c1cccc(/N=N/Nc2cccc([N+](=O)[O-])c2)c1 18119876 QFVCXCJCBCTQAP-UHFFFAOYSA-N 287.235 3.614 10 50 CHCA CCC[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@@H]12 3880286 XFIGYHUNCNSWNJ-SCRDCRAPSA-N 257.333 3.639 10 50 CHCA COc1ccccc1[C@@H](C)N(C)Cc1cc(C)ccc1O 65384311 DZTBDNXHJAUVIU-CQSZACIVSA-N 285.387 3.902 10 50 CHCA COc1ccc(C2=C/C(=C\c3ccccc3C)C(=O)O2)cc1 447631 WVRUMPULURBAAF-LFIBNONCSA-N 292.334 3.985 10 50 CHCA CCCn1c(NCc2ccccc2O)nc2ccccc21 111401 LNGMWZJNFMSDIZ-UHFFFAOYSA-N 281.359 3.764 10 50 CHCA COc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl 615723 HWRWKIYYTNGOHK-UHFFFAOYSA-N 293.750 3.577 10 50 CHCA Oc1ccccc1CN[C@@H]1CCCc2c(F)cccc21 824468055 BENPETWMHNXAGU-MRXNPFEDSA-N 271.335 3.699 10 50 CHCA C[C@@H]1CCCC[C@@H]1NCc1ccc2c(c1)CCCN2C 32919798 RWEZLJIYECUTNZ-PBHICJAKSA-N 272.436 3.737 10 50 CHCA CN1C(=O)/C(=C/C=C/c2ccccc2Cl)SC1=S 1024505 LQUBWTOKYXRSPT-NBUPAEHBSA-N 295.816 3.727 10 50 CHCA Cc1ccc(/C=C2/SC(=S)N(C(C)C)C2=O)cc1 1189995 YDOMQDOQNKFMNM-XYOKQWHBSA-N 277.414 3.605 10 50 CHCA CC[C@H](C)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 1164394 NBWAGIBMNAQYRW-RILYUOAZSA-N 295.404 3.825 10 50 CHCA CCCN1CCCc2cc(CNC3CCCC3)ccc21 32919785 HNLGHKXVALEYGX-UHFFFAOYSA-N 272.436 3.881 10 50 CHCA O=C1c2ccccc2C(=O)[C@@H]2CC3=C(C[C@@H]12)[C@H]1C=C[C@H]3CC1 101037212 GUXDVQLPFJHJAZ-YDOWWZDFSA-N 290.362 3.984 10 50 CHCA O=[N+]([O-])c1ccc(/N=N\c2ccc(O)cc2)c([N+](=O)[O-])c1 100462370 SQAYGJNMLDVSHZ-YPKPFQOOSA-N 288.219 3.624 10 50 CHCA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2 227014007 GAONAQSHBSAABK-XNJGSVPQSA-N 293.326 3.816 10 50 CHCA Cc1ccc(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 4183193 VCLXXKBWJWAKKE-UHFFFAOYSA-N 299.374 3.993 10 50 CHCA O=c1c(-c2ccccc2Cl)coc2c(O)c(O)ccc12 6557553 XWSCEFSZYFYXIC-UHFFFAOYSA-N 288.686 3.525 10 50 CHCA CC(C)(C)C1=C[C@@]2(C(C)(C)C)C(=O)C(=O)[C@H]1[C@@H]1C=C[C@@H]12 216422859 UBZKUXJIQQXWAG-SXFBXUMFSA-N 272.388 3.575 10 50 CHCA Cc1ccc(OCC(=O)O)c(/N=N/c2ccccc2)c1 1857782864 PGYVGHJMMDXRTL-WUKNDPDISA-N 270.288 3.874 10 50 CHCA CC[C@H]1CCCCN1Cc1cc(-c2ncccn2)ccc1O 12129644 PHKWUANYTGHSCK-INIZCTEOSA-N 297.402 3.614 10 50 CHCA O=C1Nc2ccccc2/C1=C\c1c[nH]c2ccccc12 107626 XCGXAWJRNVHWAI-NTEUORMPSA-N 260.296 3.661 10 50 CHCA biogenic Cc1ccc(C(=O)CCC2C(=O)c3ccccc3C2=O)cc1 101010802 XKFHGXZKOJONMB-UHFFFAOYSA-N 292.334 3.653 10 50 CHCA Cc1cc(C=O)c(C)n1-c1ccc(Br)cc1 167540 QMWVGJAFMIYQSZ-UHFFFAOYSA-N 278.149 3.669 10 50 CHCA Cc1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 10113501 UEKUXPRNKRFTFV-UHFFFAOYSA-N 294.398 3.525 10 50 CHCA COc1cc(/C=C2/C=C(c3ccccc3)OC2=O)ccc1C 22228752 ZBVUKIHEROKRTR-YBEGLDIGSA-N 292.334 3.985 10 50 CHCA Cc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2O)on1 35511227 SMZXJQKUWOGQKP-ZDUSSCGKSA-N 292.766 3.679 10 50 CHCA CC(C)(C)C1=C[C@@]2(C(C)(C)C)C(=O)C(=O)[C@H]1[C@H]1C=C[C@H]12 104289753 UBZKUXJIQQXWAG-IMEWIIRVSA-N 272.388 3.575 10 50 CHCA CCOC(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1 168264981 BJAJNFFVGJSFEM-WUKNDPDISA-N 270.288 3.984 10 50 CHCA Oc1ccc(Br)cc1CNc1cccc(F)c1 4989366 SFNSBTOIDIBSBY-UHFFFAOYSA-N 296.139 3.906 10 50 CHCA COc1cc(/N=N/c2ccccc2)cc(C=O)c1O 5010101 GRIYOZFWSAMSQF-FOCLMDBBSA-N 256.261 3.629 10 50 CHCA COc1ccc(N2CCS[C@@H]2c2ccco2)cc1 5798423 KQBZBJLQWXQFTA-CQSZACIVSA-N 261.346 3.540 10 50 CHCA CCOc1ccc(/N=N/c2ccc(N)cc2N)cc1 4215852 GAWOVNGQYQVFLI-ISLYRVAYSA-N 256.309 3.665 10 50 CHCA investigational Cc1cc(O)c(CN[C@H]2COc3c2ccc(C)c3C)cc1C 170642676 KLCDTAQZPRPOGW-KRWDZBQOSA-N 297.398 3.849 10 50 CHCA Cc1cccc(C2(Cl)C(=O)c3ccccc3C2=O)c1C 19799647 IHTCLXUGVYMBHK-UHFFFAOYSA-N 284.742 3.817 10 50 CHCA COCc1cc(C(C)(C)C)c(O)c(O)c1C(C)(C)C 5023115 TYHVUEJVFMFXBK-UHFFFAOYSA-N 266.381 3.839 10 50 CHCA COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 4497795 WGISVRVYQCZWOR-ATVHPVEESA-N 292.338 3.501 10 50 CHCA C[C@@H]1CCCCN1C/C=C/c1ccc(N(C)C)cc1 214535 RPNAZPOCCYINHZ-PMGBHYCQSA-N 258.409 3.640 10 50 CHCA C[C@H]1CCCCN1C/C=C/c1ccc(N(C)C)cc1 3680997 RPNAZPOCCYINHZ-VFADXPBXSA-N 258.409 3.640 10 50 CHCA CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1 3877658 CEQFOVLGLXCDCX-WUKNDPDISA-N 269.304 3.866 10 50 CHCA in-vivo O/[N+](=N/c1nc(-c2ccccc2)no1)c1ccccc1 225404403 GWDPBIGRFMWKMP-UHFFFAOYSA-N 267.268 3.554 10 50 CHCA CC(C)(C)OC(=O)NCCCCCCc1ccc(N)cc1 1857782084 MXHDKIPFRQAHSV-UHFFFAOYSA-N 292.423 3.896 10 50 CHCA COc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1C 183460 DYYZXMILKXRLFX-UHFFFAOYSA-N 285.431 3.918 10 50 CHCA CC[C@H](N[C@@H](C)Cc1ccc(O)cc1)c1ccccc1O 155668496 GVXNRXFZMBCYGZ-GUYCJALGSA-N 285.387 3.770 10 50 CHCA COC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1 448109 SDLBCBMTASDLAO-UHFFFAOYSA-N 289.278 3.628 10 50 CHCA O=C1c2ccccc2C(=O)[C@@H]2C=CC3=C(CC=CC3)[C@@H]12 575628850 DFYISETUWRPGGX-HZPDHXFCSA-N 262.308 3.514 10 50 CHCA Oc1ccc(-c2cccnc2)cc1CNC1CCCCC1 12134984 BOTRWXBDOOETKK-UHFFFAOYSA-N 282.387 3.877 10 50 CHCA O=C1C(=O)C(c2ccccc2)(c2ccccc2)c2ccccc21 4018132 YASANCVYQLSQQN-UHFFFAOYSA-N 298.341 3.786 10 50 CHCA CCOc1ccccc1-c1nc(CN=[N+]=[N-])c(C)o1 242688223 VLFHFHPOEPSRRD-UHFFFAOYSA-N 258.281 3.859 10 50 CHCA Cc1cc(C)c2c(c1)C(=O)c1c(C)cc(C)cc1C2=O 4783245 ISQFYHBWKRJRKI-UHFFFAOYSA-N 264.324 3.696 10 50 CHCA CC(C)CN1C(=O)/C(=C\c2cccs2)SC1=S 5497874 KVEIPRWIMPMKBJ-UXBLZVDNSA-N 283.443 3.605 10 50 CHCA O=[N+]([O-])c1cnc(Sc2nc3ccccc3s2)s1 40429498 UHBFMJAKLZGVDS-UHFFFAOYSA-N 295.370 3.812 10 50 CHCA Cc1ccc(C2=NN[C@@H](c3ccc(N(C)C)cc3)S2)cc1 4046348 FZWJVORMPIFGDI-QGZVFWFLSA-N 297.427 3.758 10 50 CHCA COc1cc([N+](=O)[O-])cc2c1N[C@H](C(C)C)[C@@H]1CC=C[C@@H]21 12382054 HIBSMHBAVKHZQH-LALPHHSUSA-N 288.347 3.713 10 50 CHCA O=C1c2ccccc2-c2onc3ccc(Cl)c1c23 227128 YCMMAUYEARVELD-UHFFFAOYSA-N 255.660 3.693 10 50 CHCA CN(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1 3900127 WCKQPPQRFNHPRJ-WUKNDPDISA-N 269.304 3.866 10 50 CHCA in-vitro O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccn1)N2 100831438 QTKRLZDSHXZXNP-PBFPGSCMSA-N 292.338 3.606 10 50 CHCA O=C1OC(c2ccccc2)=C/C1=C\c1ccsc1 4913245 BOBPXEBYCQRNQH-MDWZMJQESA-N 254.310 3.729 10 50 CHCA CCN(CC)c1ccc(CNCc2ccc(F)cc2)cc1 360718 AORCMNREQLYCLT-UHFFFAOYSA-N 286.394 3.962 10 50 CHCA S=C(N=Nc1ccccc1)NNc1ccccc1 242687672 UOFGSWVZMUXXIY-UHFFFAOYSA-N 256.334 3.672 10 50 CHCA CCOc1cc(C=O)c2c(c1)[C@H](C)CC(C)(C)N2C 226075347 HSQAZNHDTOAMRE-LLVKDONJSA-N 261.365 3.620 10 50 CHCA CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3C(=O)C[C@H]12 15114172 JMBKXUYCBVKSSY-NVXWUHKLSA-N 274.360 3.768 10 50 CHCA biogenic,in-vitro CCOC(=O)c1sc2nc(-c3ccccc3)ccc2c1N 60349 RHLVCLJIDVQESM-UHFFFAOYSA-N 298.367 3.722 10 50 CHCA aggregator CCOc1cccc(CNc2ccc(F)c(F)c2)c1O 280061 TVULMBQHMJBYDJ-UHFFFAOYSA-N 279.286 3.681 10 50 CHCA CN(C)c1ccc([C@@H]2CC=NN2c2ccccc2)cc1 464866 BGJLQYYGMXFXQQ-KRWDZBQOSA-N 265.360 3.690 10 50 CHCA CC[C@@H](NCCc1ccc(C)o1)c1ccc(F)cc1O 796694964 NSLLRCWIWIZGNZ-OAHLLOKOSA-N 277.339 3.716 10 50 CHCA CCC[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@@H]12 13554737 XFIGYHUNCNSWNJ-BZPMIXESSA-N 257.333 3.639 10 50 CHCA O=C1c2ccccc2C(=O)C1c1ccccc1Cl 100366494 BGCWFRRSXPXEEQ-UHFFFAOYSA-N 256.688 3.503 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C\NC1CCCCCC1 100829268 LBJIDCIRDALKIK-LGMDPLHJSA-N 297.402 3.605 10 50 CHCA Cc1cc(-n2c(C)cc(C=O)c2C)ccc1Br 37794 IPDHOFOKIBKZRN-UHFFFAOYSA-N 292.176 3.978 10 50 CHCA Oc1ccc(Cl)cc1CNc1cc(F)ccc1F 135847 BXJBZLAEZGLKOV-UHFFFAOYSA-N 269.678 3.936 10 50 CHCA CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1 1282581 KKVCEMBXOHNBRG-UHFFFAOYSA-N 289.402 3.901 10 50 CHCA COc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@H]1CC=C[C@@H]21 12382060 PJSSVBZCPVCAKH-TYNCELHUSA-N 288.347 3.713 10 50 CHCA O=C(c1ccccc1Cl)[n+]1csc2ccccc21 405808 JMKHBGSPRUUBQD-UHFFFAOYSA-N 274.752 3.531 10 50 CHCA CC(C)(C)OC(=O)NCc1cc(Cl)cc(Cl)c1O 95616346 YQARRNHMSFYCOQ-UHFFFAOYSA-N 292.162 3.724 10 50 CHCA in-vitro C[C@]12OCC[C@@H]1[C@H](c1ccccc1O)Nc1ccccc12 101363541 KWMHGJYCAUEFMW-FHLIZLRMSA-N 281.355 3.811 10 50 CHCA Nc1ccc(Oc2ccc(F)c(Br)c2)cc1 137490561 BCCSBWTWSOXSFQ-UHFFFAOYSA-N 282.112 3.963 10 50 CHCA O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1 197336 KKEFLNHDPALKGC-KAMYIIQDSA-N 265.337 3.748 10 50 CHCA O=C1c2ccccc2C(=O)c2c(Cl)ccc(Cl)c21 4975455 CAHGWVAXFJXDNI-UHFFFAOYSA-N 277.106 3.769 10 50 CHCA Cc1ccc(C)n1-c1cccc(I)c1 8413432 ZONDZQDYFVQUKL-UHFFFAOYSA-N 297.139 3.699 10 50 CHCA Oc1ccc(Cl)cc1C1=NN[C@H](c2ccc(F)cc2)C1 462468 LQSSGTMKIGLQNN-ZDUSSCGKSA-N 290.725 3.623 10 50 CHCA biogenic Nc1ccc(Oc2ccc(Br)cc2)cc1 225800 ZQMNUMBREHBKEB-UHFFFAOYSA-N 264.122 3.824 10 50 CHCA CCN(CC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 388526 YCCVVPMYSGPISC-UHFFFAOYSA-N 267.396 3.528 10 50 CHCA in-vitro Cc1ccc(C2C(=O)c3ccccc3C2=O)c(C)c1C 103565607 HHZZZYVEXYNLCK-UHFFFAOYSA-N 264.324 3.775 10 50 CHCA c1cncc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1 4686836 BGQKQYVUUDTAHQ-UHFFFAOYSA-N 288.310 3.589 10 50 CHCA C[C@]12OCC[C@H]1[C@H](c1ccccc1O)Nc1ccccc12 71771855 KWMHGJYCAUEFMW-JCGIZDLHSA-N 281.355 3.811 10 50 CHCA CN(C)c1ccc(CN2CCC[C@H]3CCCC[C@H]32)cc1 229868446 VEDDXXVOTCVJGB-SJLPKXTDSA-N 272.436 3.907 10 50 CHCA CC[C@@H](N[C@@H](C)Cc1cccc(O)c1)c1ccccc1O 1875259604 CSQLYKQLTZUEHW-SUMWQHHRSA-N 285.387 3.770 10 50 CHCA Cc1ccc(C)n1-c1cccc(Br)c1 4620744 DRFJJKOQBRMRCL-UHFFFAOYSA-N 250.139 3.857 10 50 CHCA in-vitro CC[C@H](N[C@@H](C)Cc1cccc(O)c1)c1ccccc1O 1875259603 CSQLYKQLTZUEHW-GUYCJALGSA-N 285.387 3.770 10 50 CHCA O=S=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 2023238 PRHLZYHQMYVTCB-UHFFFAOYSA-N 283.179 3.775 10 50 CHCA O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@@H]12 4234939 CBCFDRNSQSSDPC-SXMVTHIZSA-N 284.142 3.532 10 50 CHCA Cc1ccc(O)c(CN(C)[C@@H](C)c2cccs2)c1 65405157 ULPURDABWIVJED-LBPRGKRZSA-N 261.390 3.955 10 50 CHCA Oc1ccc2ccccc2c1CNc1ccccn1 4808771 BTNMASYOYBGEOO-UHFFFAOYSA-N 250.301 3.553 10 50 CHCA CC1=NN(c2ccccc2)C(=O)/C1=C(/C)c1ccccc1 100061329 BNKYHXKJFYUVQA-LGMDPLHJSA-N 276.339 3.883 10 50 CHCA Cc1ccc(C2=C/C(=C/c3ccccn3)C(=O)O2)c(C)c1 83427 IKKMXGNPZULPKC-UVTDQMKNSA-N 277.323 3.680 10 50 CHCA Oc1ccc(F)cc1C1=NN[C@@H](c2ccccc2Cl)C1 462797 IAYURWDCOHOUAQ-CYBMUJFWSA-N 290.725 3.623 10 50 CHCA O=C(Nc1c2ccccc2nc2ccccc12)C(F)(F)F 16671419 OOKLPIHIOILAGH-UHFFFAOYSA-N 290.244 3.889 10 50 CHCA COc1ccc(Cl)cc1-n1c(C)cc(C=O)c1C 453451 UBXXBRHGVNDRHQ-UHFFFAOYSA-N 263.724 3.569 10 50 CHCA CC[C@@H]1CCCCN1Cc1cc(-c2ncccn2)ccc1O 12129637 PHKWUANYTGHSCK-MRXNPFEDSA-N 297.402 3.614 10 50 CHCA O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccc1 4719556 VXHVBXJIAJRGCB-FMIVXFBMSA-N 287.365 3.685 10 50 CHCA S=C(NCc1ccccn1)Nc1cccc2ccccc12 459125 XYBPGYPHTHCBOC-UHFFFAOYSA-N 293.395 3.721 10 50 CHCA CC[C@@H]1Cc2ccccc2CN1Cc1ccccc1O 170597316 GLSZGTUMHCQLLL-QGZVFWFLSA-N 267.372 3.729 10 50 CHCA CN(CCN=[N+]=[N-])c1ccc(/C=C/c2ccncc2)cc1 1857778025 MQHPYGJDWAUDAK-NSCUHMNNSA-N 279.347 3.999 10 50 CHCA