smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1 13835028 FOSDWGMVXWNOFC-UHFFFAOYSA-N 291.398 4.529 0 1 CJAF Fc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1 40428831 WLTDHGATAAGUCD-UHFFFAOYSA-N 287.337 4.876 0 1 CJAF Cc1cccc(CNc2nccc3c2[nH]c2ccccc23)c1 72176025 IKPQPHRJTSWSRY-UHFFFAOYSA-N 287.366 4.637 0 1 CJAF COc1cccc([C@@]23CCCN(CC=C(C)C)[C@H](CC2)C3)c1 101195325 BGWJWORNIMWAQI-QUCCMNQESA-N 299.458 4.548 0 1 CJAF CC(=O)O[C@@H]1/C=C\C(C)(C)C/C=C(\C)CC/C=C\1C 169369119 XPXNFGPYKOTDBB-KCVRAHJYSA-N 262.393 4.577 0 1 CJAF Cc1cccc(CC(=O)c2coc3ccc(Cl)cc23)c1 587276450 PPEJVUGOENDSHS-UHFFFAOYSA-N 284.742 4.820 0 1 CJAF Cc1ccc(-c2c(C)[nH]c3cc(Cl)c(F)cc23)nc1 587632535 YYMJLEXQMOMIFV-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2 1663055 QTPHSDHUHXUYFE-RYUDHWBXSA-N 298.817 4.857 0 1 CJAF C[C@@]12C=CC[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2 4352603 HFVMLYAGWXSTQI-OHWFHFMLSA-N 272.432 4.764 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cccc(C)c4c(N)c3[C@H](C1)C2 13799823 BQFPNTRMMCXTTQ-UONOGXRCSA-N 278.399 4.512 0 1 CJAF CC[C@@]12CCCNc3ccccc3-c3ccn(c31)CCC2 26273512 OYXPOVMMRDLTQF-IBGZPJMESA-N 280.415 4.802 0 1 CJAF c1ccc2c(c1)[nH]c1ccnc(NCC3CCCCC3)c12 40974376 NDWLFGIFNWWEJB-UHFFFAOYSA-N 279.387 4.708 0 1 CJAF CC(C)Cc1ccc([C@H](C)C(=O)OCCC(C)(C)C)cc1 49114811 NERRITGZBNKUDJ-HNNXBMFYSA-N 290.447 4.968 0 1 CJAF CC[C@@H](C)CNc1cc(-c2ccc(C(C)(C)C)cc2)ncn1 82161525 FIIFPASKQULRSM-CQSZACIVSA-N 297.446 4.899 0 1 CJAF Fc1ccccc1CSc1nc2c(F)cccc2s1 103183088 HGJKSIOXGOYFEU-UHFFFAOYSA-N 293.363 4.867 0 1 CJAF CCOCCCCOc1ccc(CC(CC)CC)cc1 103184918 FHPNGXOWKXOYEA-UHFFFAOYSA-N 278.436 4.861 0 1 CJAF Cc1nc(Nc2ccccc2C(C)C)c(C)c(C)c1O 143821241 JFHYJCRAKROONH-UHFFFAOYSA-N 270.376 4.579 0 1 CJAF CCOCc1c2c(C)cccc2c(OC)c2occ(C)c12 215396141 KQHBVWDKLRXHSI-UHFFFAOYSA-N 284.355 4.748 0 1 CJAF CC(=O)c1sc(Nc2ccc(C(C)(C)C)cc2)nc1C 299861072 HROPTTAKICFLBX-UHFFFAOYSA-N 288.416 4.695 0 1 CJAF FC(F)(F)Sc1ccc2nc(C3=CCCC3)[nH]c2c1 586884574 RAUJBZFFPMRFIW-UHFFFAOYSA-N 284.306 4.742 0 1 CJAF Cc1ccc([C@@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587215113 IBDYBWRLOPAVPO-QGZVFWFLSA-N 299.417 4.914 0 1 CJAF CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1CCC=C2 1911575182 GZEHLCNUOKQJMZ-GXDHUFHOSA-N 256.413 4.601 0 1 CJAF CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccccc1 34571279 MVHHIVKPIOEVNA-SXGWCWSVSA-N 294.325 4.628 0 1 CJAF CCCCC/C=C\C[C@H]1O[C@H]1C/C=C\CCCCC(=O)O 34961779 XGWQFZNNYMWXIK-VGICFFNJSA-N 294.435 4.872 0 1 CJAF C[C@@]12CC[C@@H](C3(CCCC3)[C@H]1O)[C@]2(C)C1CCCCC1 85545714 GLLUOZRIFYSKOZ-XDNAFOTISA-N 276.464 4.924 0 1 CJAF biogenic,in-vitro CC=Cc1ccc2c(c1)[C@@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 2356569259 VWIMGMRQHOVREC-BLVKFPJESA-N 294.350 4.686 0 1 CJAF CC=C(C)C=C(C)C[C@H](C)CCCC[C@H](O)[C@@H](C)C(=O)O 2356845465 OFEICKOWYHYGFA-OIISXLGYSA-N 296.451 4.567 0 1 CJAF CN[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 29480012 LWEQYGNLARYEPA-JKSUJKDBSA-N 291.316 4.502 0 1 CJAF CC1=CC(=O)CC(C)(C)[C@@]12C=C/C(=C\Br)CC2 34490800 ONNLDYKYSQQJJI-HBIYDYFMSA-N 295.220 4.547 0 1 CJAF CCOc1c(C)cc2c(c1C)CCC1(CCCCC1)N2 55646825 MMUARUHBRZWQSM-UHFFFAOYSA-N 273.420 4.763 0 1 CJAF c1cc(-c2[nH]c(-c3ccncc3)c3c2[C@H]2CC[C@H]3C2)ccn1 100869702 FFXNDPPBECHBAJ-GJZGRUSLSA-N 287.366 4.503 0 1 CJAF Cc1nc(C2CC2)sc1-c1nc2cccc(Cl)c2[nH]1 587012836 VIEIXYRRWUJWQV-UHFFFAOYSA-N 289.791 4.526 0 1 CJAF CC(C)C[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090560 UWHKVOABKKOHHU-CVEARBPZSA-N 265.828 4.612 0 1 CJAF in-vitro O=C1CC2(CCC3(CC3)CC2)Oc2c1ccc1c2CCCC1 587520942 BJFBWUNNKMKWAP-UHFFFAOYSA-N 296.410 4.624 0 1 CJAF CC/C(=C/c1nc2cccc(F)c2[nH]1)c1ccc(C)cc1 587968051 SMMFNYFFUPUCMX-QBFSEMIESA-N 280.346 4.961 0 1 CJAF Cc1nccc2[nH]c(/C=C\c3cccc4ccccc34)nc12 587968696 OBHRRQAPKNTMIO-KTKRTIGZSA-N 285.350 4.590 0 1 CJAF CC(=O)O[C@H]1CC(=C(C)C)CC=C(C)CCC=C1C 2356534709 OXJUCRSRUSGNPP-KRWDZBQOSA-N 262.393 4.721 0 1 CJAF CC1=CCC=CC=C[C@H](C(C)C)CCC2=C[C@@H](C1)OC2=O 2356545713 XGOUVUGDMGCMPG-FUHWJXTLSA-N 286.415 4.743 0 1 CJAF c1ccc(Cc2ccc(C3CC(N4CCCC4)C3)cc2)cc1 13805418 UZKNGJDVPHHCPI-UHFFFAOYSA-N 291.438 4.619 0 1 CJAF CCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 28225515 JLHIRVOZFQWIAL-ZHACJKMWSA-N 274.387 4.708 0 1 CJAF Cc1nc(-c2ccsc2)c2[nH]c(-c3ccccc3)cc2n1 13835025 YGCIGWUGDRPYBR-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]1(O)C2 14515213 QBLMKBJKECLBOF-ICSRJNTNSA-N 286.459 4.856 0 1 CJAF CCCN(CCC)[C@@H]1C[C@H]1c1cccc2ccsc12 29243193 UMCFFUNDFPUJQG-JKSUJKDBSA-N 273.445 4.879 0 1 CJAF CCCCC/C=C\C/C=C\CC[C@H](O)CCCCC(=O)O 33822275 PQSDHPDBFBVDTD-PEZQBHNISA-N 296.451 4.855 0 1 CJAF c1ccc2c(c1)ccn2CCCn1ccc2ccccc21 43017457 UPXANNOEORKJCW-UHFFFAOYSA-N 274.367 4.686 0 1 CJAF CN1[C@@H]2CC[C@@H]1[C@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2 101244684 TUWFHUVJRFWFJU-ZBTCLFPNSA-N 296.241 4.659 0 1 CJAF CCCCCC[C@H](CC=CCCCCCCO)OC(C)=O 2356412461 QIQUSZQCMFNTQQ-GOSISDBHSA-N 298.467 4.778 0 1 CJAF CCCCCC=CCC=CCc1cc(O)cc(O)c1 2356489586 CPVMKSWWHSPLON-UHFFFAOYSA-N 260.377 4.723 0 1 CJAF c1ccc(CCCCCNCCCc2ccccc2)cc1 13736057 AJSIQCIDDUBUCR-UHFFFAOYSA-N 281.443 4.622 0 1 CJAF CCSc1cc(-c2ccc(F)c(F)c2)cs1 28365336 AXOKYNJZKBIJEG-UHFFFAOYSA-N 256.342 4.805 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3c(C)cncc3[nH]2)cc1 586882015 QTGCEXANCKLKIC-UHFFFAOYSA-N 279.387 4.621 0 1 CJAF CC(C)(C)[C@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524870 NWLUUHQPQFTTER-YLJYHZDGSA-N 298.426 4.726 0 1 CJAF Clc1ccc(OCCCCCN2CCCCCC2)cc1 653785875 GRIAEUIELDSSBS-UHFFFAOYSA-N 295.854 4.765 0 1 CJAF c1ccc(-c2cccc(CN[C@H]3C[C@@H]3c3ccccc3)c2)cc1 1857771544 WIQHXHNUMWQTDT-YADHBBJMSA-N 299.417 4.999 0 1 CJAF CCCCC[C@@H](O)c1cccc(/C=C\CCCC(=O)O)c1 13648911 SBOYHWAKCMOARG-UXHZXRBQSA-N 290.403 4.568 0 1 CJAF CCCCN(CCCC)[C@@H]1CCc2c(O)cccc2[C@@H]1C 27655745 KNDMZJVUUBNEJK-MAUKXSAKSA-N 289.463 4.713 0 1 CJAF O=c1oc(-c2cccc3ccccc23)cc2ccccc12 98081849 MLBULWNZNFKVRF-UHFFFAOYSA-N 272.303 4.613 0 1 CJAF CC1(C)C[C@@H]1c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207057 HQKHDNMNPMHQDQ-MRXNPFEDSA-N 299.373 4.960 0 1 CJAF Fc1ccc(Cc2cc3c4c(cccc4n2)CC3)c(Cl)c1 587212291 FRXPTZRIBCWNJY-UHFFFAOYSA-N 297.760 4.717 0 1 CJAF COc1ccc2c(c1)[C@@H]([C@H](C)C(C)(C)C)N(C(C)C)CC2 962089508 KGRQVEIERFFYDD-KBXCAEBGSA-N 289.463 4.685 0 1 CJAF CC(C)=CCC/C(C)=C\Cn1cc(-c2ccccc2)nn1 1857653483 YIASLOFBMRDWSK-VBKFSLOCSA-N 281.403 4.638 0 1 CJAF CC1(C)C=Cc2cc(CNc3ccccc3F)ccc2O1 73163255 YLNKHUMMXKWOLL-UHFFFAOYSA-N 283.346 4.622 0 1 CJAF Nc1nc2ccccc2c2cc(CC3CCCCC3)oc12 96914091 DIXPIAYWNUKBHL-UHFFFAOYSA-N 280.371 4.686 0 1 CJAF C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 253645536 KRVXMNNRSSQZJP-WMJYKOSISA-N 274.448 4.556 0 1 CJAF N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Cl)c1 299853614 MXDOOYCWEPKIEA-RTBURBONSA-N 293.797 4.835 0 1 CJAF C[C@@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587208235 SWWWJCITNTVAMH-GFCCVEGCSA-N 299.373 4.886 0 1 CJAF CC/C=C\C[C@@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)O 14616308 BKKGUKSHPCTUGE-KZLGSACCSA-N 294.435 4.872 0 1 CJAF endogenous,in-man Cc1sc2c(Nc3ccccn3)cccc2c1C 28713603 ONBAOVWTMWHKHI-UHFFFAOYSA-N 254.358 4.657 0 1 CJAF CCCC/C=C/C/C=C/C/C=C/CCCC(=O)O 33820299 JGTFGPXKMOGVGT-XSHSMGBESA-N 250.382 4.880 0 1 CJAF Cc1ccc([C@@H]2[C@H](c3ccccc3)C[C@H]3CC[C@H]2N3C)cc1 103029040 PSPJUVHWZINCFD-PLACYPQZSA-N 291.438 4.729 0 1 CJAF CN(C)C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1cccc2ccccc12 143358054 OGDCBGGLUZRVAG-FEHORTKBSA-N 279.427 4.531 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](C)(C[C@@H](C)CC)CC2=O 587491815 ZPOCFWFHKRODMF-SGTLLEGYSA-N 290.403 4.505 0 1 CJAF O=C1C[C@@H](CCC2CCCC2)Oc2c1ccc1c2CCCC1 587524877 OAOOXVCJYVGMAE-MRXNPFEDSA-N 298.426 4.870 0 1 CJAF Cc1c(-c2ccc(O)c(F)c2)[nH]c2c(C)cc(Cl)cc12 587624105 COZSUFHTELXECB-UHFFFAOYSA-N 289.737 4.950 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3ncnn3C)c(C(C)C)c2c1 587643683 WHBGBRMQSKHWSN-LBPRGKRZSA-N 296.418 4.600 0 1 CJAF CC(=O)Nc1ccc(-c2ccc(-c3ccccc3)o2)cc1 1857756223 WLAHMJMBIQDCJU-UHFFFAOYSA-N 277.323 4.572 0 1 CJAF CCCCC=Cc1cc(C)ccc1C=CCC(=O)O 2356528633 BPISPUIKHXBPSU-UHFFFAOYSA-N 258.361 4.686 0 1 CJAF COc1ccc2c(CCCN3CCCC[C@H]3C)cccc2c1 13678054 NALLHQNNQOJJSW-MRXNPFEDSA-N 297.442 4.655 0 1 CJAF CC1(C)C=Cc2cc3oc4ccccc4c3cc2O1 28873326 IPFWAMDRSRMQHY-UHFFFAOYSA-N 250.297 4.770 0 1 CJAF CCNC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)C 29315780 JYMSMDLWQIFRAC-VQTLTRSMSA-N 279.468 4.868 0 1 CJAF CN(C)CCCCCCCCCCCCCCN(C)C 40565468 QOPOXZUTAVLWRD-UHFFFAOYSA-N 284.532 4.791 0 1 CJAF CNCc1cc(C(F)(F)F)ccc1Oc1ccc(C)cc1 40901331 VHTSIIQUFKEBDS-UHFFFAOYSA-N 295.304 4.526 0 1 CJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(Cl)c1 103174450 DSXVNCVZZOEAJJ-UHOFOFEASA-N 294.822 4.958 0 1 CJAF COCCCCCC[C@H]1CC[C@@H]2[C@H](C1)[C@@H]1[C@H]2[C@H]2CC[C@H]21 238783344 HMQRFIYIRHWACN-NUUIFJIESA-N 276.464 4.902 0 1 CJAF Cc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1 473094012 UUTIVRONEJLBDK-UHFFFAOYSA-N 297.304 4.708 0 1 CJAF Cc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1C 587160832 HCXWOEXPSBJISP-HUUCEWRRSA-N 280.346 4.590 0 1 CJAF CSc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587163419 QRCPAPPGGKQNCE-KGLIPLIRSA-N 298.386 4.695 0 1 CJAF Cc1cc(C(=O)c2coc3ccc(Cl)cc23)c(C)o1 587275681 DOVBMQHATUPGAM-UHFFFAOYSA-N 274.703 4.527 0 1 CJAF CC(C)[C@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522607 GCCLGBAARMVIBC-XLIONFOSSA-N 298.426 4.726 0 1 CJAF CC[C@H](c1ccncc1)c1ccc(-c2cccc(O)c2)cc1 53242805 CANWOPWELBFZMH-FQEVSTJZSA-N 289.378 4.996 0 1 CJAF in-vivo CCC1=Nc2ccccc2C[C@H](c2ccccc2C)N1C 101288812 MRQLNKVZGCEKAQ-GOSISDBHSA-N 278.399 4.664 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cc3ccccc3cc2[nH]1 586886544 CLSZTPBEMRKQRI-CXAGYDPISA-N 250.345 4.620 0 1 CJAF CC[C@H]1OCCC[C@@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586914902 ZKWFPNFMADFUFP-SWLSCSKDSA-N 286.419 4.533 0 1 CJAF Clc1cccc2c1-c1nc3cccc4c3c(c1C2)CC4 587208996 DXMFUIGNAMINTL-UHFFFAOYSA-N 277.754 4.558 0 1 CJAF CCn1cc(-c2cc3c4c(cccc4n2)CC3)c2ccccc21 587211767 WDAULTUFGLLUQE-UHFFFAOYSA-N 298.389 4.975 0 1 CJAF COc1cc(C)c(C)cc1-c1cc2c3c(cccc3n1)CC2 587214066 LPYJCZDACYLXHB-UHFFFAOYSA-N 289.378 4.626 0 1 CJAF O=C(Cc1ccc(F)cc1)c1coc2ccc(Cl)cc12 587279439 UGRFEJZBRZYTRV-UHFFFAOYSA-N 288.705 4.651 0 1 CJAF CC/C(=C\c1nc2cncc(C)c2[nH]1)c1ccc(C)cc1 587966619 JRPXIPSJXFWZKY-NTEUORMPSA-N 277.371 4.525 0 1 CJAF Cc1c2n(c3ccccc13)C[C@H](C)O[C@@H]2c1ccc(F)cc1 653822614 BUHCQRGRPHBFTP-HXPMCKFVSA-N 295.357 4.597 0 1 CJAF c1ccc([C@@H](C[C@H]2CCCCN2)C2CCCCC2)cc1 1772601759 WSWLNKNHAVENOI-RTBURBONSA-N 271.448 4.883 0 1 CJAF Cc1ccc2c(Cc3cc4ccccc4[nH]3)c[nH]c2c1 1857535028 FJXXGXJCSCYUNU-UHFFFAOYSA-N 260.340 4.548 0 1 CJAF CCC[C@H]1OC(=O)[C@@H]1CCCc1ccc2ccccc2c1 1857539318 VCKKYKQXKZXJPL-QZTJIDSGSA-N 282.383 4.504 0 1 CJAF CCCC/C=C\CCCCCc1cccc(O)c1C(=O)O 1857618637 LHXUWPZWLQCBNI-WAYWQWQTSA-N 290.403 4.940 0 1 CJAF COc1cccc(/C=C/C2=Nc3ccccc3C2(C)C)c1 96934717 NVNBMASWGFDPNS-VAWYXSNFSA-N 277.367 4.772 0 1 CJAF CC[C@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586909318 DSSJODQXTJECEB-JOYOIKCWSA-N 299.201 4.542 0 1 CJAF CC(C)=CCOc1cc(Nc2nccs2)ccc1Cl 28569394 UHBCANCRLOZSNP-UHFFFAOYSA-N 294.807 4.885 0 1 CJAF CCCCCc1cc(O)c(-c2cc(C)ccc2O)c(O)c1 231286455 WOVCTJQWXIZFAK-UHFFFAOYSA-N 286.371 4.512 0 1 CJAF O=C(c1c(F)cccc1F)c1coc2ccc(Cl)cc12 587278660 QKCJCCWZJSGMEL-UHFFFAOYSA-N 292.668 4.595 0 1 CJAF C=C=CCC[C@@H]1CC[C@@H]2[C@H](CC=CC=C)CCC[C@H]2N1 2356488611 UDGKXWRDQVIFJM-NCXUSEDFSA-N 271.448 4.777 0 1 CJAF Clc1ccc(-c2cc(-c3ccccn3)on2)c(Cl)c1 77744 LRQLTRSUHLYAHV-UHFFFAOYSA-N 291.137 4.710 0 3 CJAF COc1cc2c(c(-c3ccccc3)c1)C=CC(C)(C)O2 15120907 ZVRWTQDCKSFIOE-UHFFFAOYSA-N 266.340 4.546 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12 586885429 USFFGBCIJNNAON-XTDOFWJNSA-N 280.415 4.648 0 1 CJAF Cc1cc(C)c2[nH]c(C(C)(C)c3ccccc3C)nc2c1 587954770 FQGVJQJIHKQEJP-UHFFFAOYSA-N 278.399 4.814 0 1 CJAF Cc1cnc2c(c1)CCC[C@@H]2Sc1ccccc1 3794305 QHCMDFQRQCQAJK-HNNXBMFYSA-N 255.386 4.560 0 1 CJAF CC1=C[C@@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 4104283 MFIWVSVHCBTSPZ-CCKFTAQKSA-N 263.384 4.655 0 1 CJAF CNc1ccc(/C=C/c2cc3ccc(OC)cc3o2)cc1 40952041 IXTBLXIUSQISOJ-WEVVVXLNSA-N 279.339 4.654 0 1 CJAF CC/C(=C\c1nc2cc(Cl)cnc2[nH]1)c1ccc(C)cc1 587967189 MDQRTOJOJVOGAB-XYOKQWHBSA-N 297.789 4.870 0 1 CJAF CC1=CC(=C[C@@H]2[C@H]3C[C@@H](CC4=CC[C@H](C)[C@@H]43)C2(C)C)OC1=O 2356480955 XQQZPATVVVRDDN-GEKJRJMOSA-N 298.426 4.638 0 1 CJAF CC(C)CCC[C@@H]1C[C@@H]1CCCCCCC(=O)O 2356807870 YFZUZBDROXPBNQ-LSDHHAIUSA-N 254.414 4.874 0 1 CJAF Cc1ccc([C@H](c2ccc(C)o2)c2ccccc2O)cc1 5546223 JWYKRTTYTMTMKI-IBGZPJMESA-N 278.351 4.782 0 1 CJAF biogenic O=C(c1ccc(OCc2ccccc2Cl)cc1)C1CC1 28528059 GVYVEVHQOIIQBN-UHFFFAOYSA-N 286.758 4.512 0 1 CJAF Cc1ccc(-c2[nH]c3cc(Cl)ccc3c2C=O)cc1 28651243 XZDDAMQCHRNBJH-UHFFFAOYSA-N 269.731 4.609 0 1 CJAF C[C@@H]1CCC[C@@](c2ccccc2)(N2CCCCC2)C1 29392966 VSKMDQWCLVIXCA-SJLPKXTDSA-N 257.421 4.578 0 1 CJAF COc1ccc2cc(/C(C)=C/CN3CCCCC3)ccc2c1 45358870 FSABBJVGKPIBNU-MHWRWJLKSA-N 295.426 4.738 0 1 CJAF CC1=CC[C@H]([C@H](C)CCN(C)c2ccccc2)CC1 49089810 HBKZUXMEQSTDEX-SJORKVTESA-N 257.421 4.895 0 1 CJAF CCCC[C@H]1[C@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C 169319506 BGNPBRDPWFXAKX-YDZRNGNQSA-N 271.448 4.752 0 1 CJAF C[C@@H]1CCC[C@@H](C)C12CC(=O)c1ccc3c(c1O2)CCCC3 587528143 YIVVQIUDYWMMLG-ZIAGYGMSSA-N 298.426 4.726 0 1 CJAF Cc1ccc(-c2c(C)[nH]c3ccc(F)c(Cl)c23)nc1 587631383 AJDJUJVXTGAYMA-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF Cc1ccc(Nc2nnc(-c3ccc(C)cc3C)s2)cc1 653747379 AFJGYXVKDLXMRI-UHFFFAOYSA-N 295.411 4.874 0 1 CJAF CCCCc1ccc([C@H]2CC=CC(=O)O2)c2ccccc12 1772597625 XOIRPCIEUKGMTD-GOSISDBHSA-N 280.367 4.727 0 1 CJAF c1ccc(Nc2c(-c3ccccc3)nc3sccn23)cc1 3910017 VOLVNQCLOKXZIH-UHFFFAOYSA-N 291.379 4.806 0 1 CJAF Cc1ccc(-c2cc(=O)c3c(C)c(C)c(C)cc3o2)cc1 13604077 CMMLREBGPOOVPU-UHFFFAOYSA-N 278.351 4.694 0 1 CJAF in-vivo C1=C(c2ccc(-c3ccccc3)cc2)CCN(C2CC2)C1 13605851 PIERWBXBFXQMPL-UHFFFAOYSA-N 275.395 4.605 0 1 CJAF CC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCC(=O)O 14616307 JTEGNNHWOIJBJZ-ODDACQBXSA-N 294.435 4.872 0 1 CJAF endogenous,in-man Oc1ccc(-c2cncc(-c3cc4ccccc4[nH]3)c2)cc1 40918075 FRHOYXSLPJOLTH-UHFFFAOYSA-N 286.334 4.603 0 1 CJAF c1ccc(N(Cn2cnc3ccccc32)c2ccccc2)cc1 45497126 NHBFRLYPDPRFFT-UHFFFAOYSA-N 299.377 4.832 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)(C[C@H](C)CC)CC2=O 587491812 ZPOCFWFHKRODMF-KZULUSFZSA-N 290.403 4.505 0 1 CJAF Cc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12 1857610188 WUPZJXFEGDXASR-UHFFFAOYSA-N 260.340 4.548 0 1 CJAF CCC=C[C@@H](CC)C[C@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356497122 AZOIPHHKXZQWIE-RDTXWAMCSA-N 292.419 4.551 0 1 CJAF CCCc1cc(-c2nc(-c3ccccc3O)cs2)ccn1 72177355 NJCQOVROHVLZKB-UHFFFAOYSA-N 296.395 4.530 0 1 CJAF CC1(C)CCCN(CCCc2cccc3sccc23)C1 73275707 AQYKWNZWWVVPOA-UHFFFAOYSA-N 287.472 4.956 0 1 CJAF CO[C@H](c1cc(C)no1)c1ccccc1Oc1ccccc1 103168586 LHELFDAOHYKINZ-SFHVURJKSA-N 295.338 4.511 0 1 CJAF C[C@@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H]1C 587522018 FBDXQWNFFOGRQK-JZKQVHKSSA-N 298.426 4.726 0 1 CJAF CC(C)Cc1nc(-c2cccc(Cl)c2)cs1 587920404 JXCXCPTWKJEDIF-UHFFFAOYSA-N 251.782 4.662 0 1 CJAF CCCCCC=CC=C[C@@H](O)CC=CCCCCC(=O)O 2356434918 JIYAONITMKZUHD-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF CC=Cc1ccc2c(c1)[C@@H](C)[C@H](c1ccc3c(c1)OCO3)O2 2356569261 VWIMGMRQHOVREC-CWTRNNRKSA-N 294.350 4.686 0 1 CJAF Cc1cccc(Nc2cc(C)c3c(O)cccc3n2)c1C 15973836 LUDUVAWKTNBJCL-UHFFFAOYSA-N 278.355 4.609 0 1 CJAF aggregator CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)CCCC3 26259707 BMALOJUMBGLBAS-IBGZPJMESA-N 299.414 4.579 0 1 CJAF CCCCC/C=C/C=C/C=C/c1c(O)ccc(O)c1C=O 33954884 XWTZRNKHLOKDOQ-OBWVEWQSSA-N 286.371 4.616 0 1 CJAF CCCc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 49807603 KZOCSDWLDTZKQH-NBVRZTHBSA-N 290.410 4.701 0 1 CJAF CCCc1ccc(Oc2cccc(Cl)c2)c(O)c1 64490704 WKXZYHZZCRHIIE-UHFFFAOYSA-N 262.736 4.790 0 1 CJAF CCC[C@H](C)Nc1cc(-c2ccc(C(C)C)cc2)ncn1 82161834 CGPBXHZAXMCIOZ-AWEZNQCLSA-N 283.419 4.868 0 1 CJAF Cc1ccc(-c2ccc(-c3nc4c(F)cccc4[nH]3)cc2)o1 586903946 VZCPOCMWZIAMIV-UHFFFAOYSA-N 292.313 4.937 0 1 CJAF CC(C)[C@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587521909 DQSGQDMVEIXRTM-MGPUTAFESA-N 298.426 4.726 0 1 CJAF CC/C(=C\c1nc2c(C)nccc2[nH]1)c1ccc(C)cc1 587968018 RPPNUOMRZXJGBY-SDNWHVSQSA-N 277.371 4.525 0 1 CJAF Clc1ccc(-n2cnc(Cl)c2-c2ccccc2)cc1 1772582021 ISCHXVXMQIOGJB-UHFFFAOYSA-N 289.165 4.846 0 1 CJAF O=C(O)CCc1ccc2[nH]c(-c3cccc(Cl)c3)cc2c1 1857747969 KDGMDAKBNWXSMK-UHFFFAOYSA-N 299.757 4.506 0 1 CJAF CCCC(=CCl)CC=CCCC(=O)NCCC(C)C 2356416512 WHDZTXRZTFGPRJ-UHFFFAOYSA-N 285.859 4.798 0 1 CJAF C[C@@H]1[C@@]23CCC[C@@H]4CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@@H]43 2356495538 VAICMSVUZDXULU-SUKDQFRTSA-N 279.427 4.729 0 1 CJAF CN(C/C=C/c1ccccc1)c1cccc2ccccc12 28247067 VPXZGKVNSXHXRI-DHZHZOJOSA-N 273.379 4.989 0 1 CJAF CCCCC[C@@H]1C=C[C@@H](CCCCCCC(=O)O)[C@H](O)C1 85492961 IMFKTHUZGVQOAQ-BRWVUGGUSA-N 296.451 4.545 0 1 CJAF biogenic,in-vitro C[C@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587206188 BGTDBOBAECEMNY-LBPRGKRZSA-N 299.373 4.571 0 1 CJAF COc1cc(C)ccc1-c1nc2ccc(C(C)(C)C)cc2[nH]1 587926359 XUBFDKBJZSORGZ-UHFFFAOYSA-N 294.398 4.844 0 1 CJAF CCC[C@@H](c1nc2ccc(OC(C)C)cc2[nH]1)C(C)C 587956292 QTZASSCRVSMVIZ-CQSZACIVSA-N 274.408 4.890 0 1 CJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1c(C)[nH]c(C)c1C 963258600 PFILEHPAEXOOJE-RBZFPXEDSA-N 296.458 4.686 0 1 CJAF CCC=CC=C[C@@H](O)CC=CCCCCCCCC(=O)O 2356484490 WOZLPPGKSWZLBI-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1 27868394 MOLQZQYMXCCLHS-VAWYXSNFSA-N 288.346 4.528 0 1 CJAF in-vivo CC1(C)[C@H]2CC[C@@]1(C)CN(CCC1CCCCC1)C2 100828397 UJFYUKXOMXZHHF-WMZOPIPTSA-N 263.469 4.715 0 1 CJAF CCC[C@@H](CC(C)C)NC(=O)c1cc2cc(C)ccc2o1 114428360 WTPSIRSRIARFGK-HNNXBMFYSA-N 287.403 4.686 0 1 CJAF Cc1cc2nc(-c3ccc(O)cc3Cl)[nH]c2cc1Cl 587055079 RCGOKRGEQRXQKC-UHFFFAOYSA-N 293.153 4.551 0 1 CJAF CNc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 587233644 VDFCREPOWLUASX-UHFFFAOYSA-N 299.377 4.939 0 1 CJAF O=C(O)CCCCC=CCCCC[C@H]1C=CCC1 2356450932 NUYKZLPZCISBEW-HNNXBMFYSA-N 250.382 4.714 0 1 CJAF Clc1ccc(CN2[CH]C=Cc3ccccc32)cc1 2356814396 GZGCTZKWRNOIHD-UHFFFAOYSA-N 254.740 4.535 0 1 CJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207634 IHJJAWCMANQSDZ-UZWFVJOISA-N 298.426 4.748 0 1 CJAF CSc1ccc(Oc2ccc(C)cc2CN(C)C)cc1 40950993 IXKQQWWJUVKHPB-UHFFFAOYSA-N 287.428 4.571 0 1 CJAF Oc1cccc(-c2cncc(-c3ccc(Cl)s3)c2)c1 49070191 ZSRBPOPJJOTPGO-UHFFFAOYSA-N 287.771 4.836 0 1 CJAF C[C@@H]1c2cc(O)ccc2[C@@H]2C[C@@H]1c1ccc(O)cc1[C@H]2C 100916158 IJZGFDIDTPQLPS-JJRACOLNSA-N 280.367 4.590 0 1 CJAF CCCc1nc2cccc3c2c(c1Cc1ccccc1)CC3 587213615 KYXBKSNDHMXTRI-UHFFFAOYSA-N 287.406 4.877 0 1 CJAF CCN(Cc1ccccc1)[C@H]1CCc2ccsc2CC1 1911585332 CVAIAAUHFMEJNA-KRWDZBQOSA-N 285.456 4.518 0 1 CJAF O=C(c1ccccc1)c1c(C2CC2)oc2ccccc12 96922064 NUHZFBLFOVTGKG-UHFFFAOYSA-N 262.308 4.541 0 1 CJAF C[C@@H]1CCCC[C@@H]1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526104 QXTXAAQQHNLPKV-WTANOLMUSA-N 298.426 4.726 0 1 CJAF O=C(O)c1cc(Cl)cc2c1Nc1ccc(Cl)cc1O2 621485790 LHYQTQKDDHENEJ-UHFFFAOYSA-N 296.109 4.541 0 1 CJAF Cc1nc2ccc(Br)cc2cc1-c1ccccc1 653859554 DVUZDPMZTWTWDH-UHFFFAOYSA-N 298.183 4.973 0 1 CJAF CC(C)=CCc1c(O)ccc2c1[nH]c1cc(O)c(C)cc12 15205999 RCHQVLXUPHQDJM-UHFFFAOYSA-N 281.355 4.549 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C[C@@H]2CC[C@H]1C2 25971641 SEZIHFJWRIWQIK-OVBKPOFOSA-N 298.426 4.911 0 1 CJAF Cc1c(C)c2c(c(C)c1O)S[C@H](c1ccccc1)O2 29314797 QROPDCLKJIEQMI-MRXNPFEDSA-N 272.369 4.501 0 1 CJAF C[C@@H]1CCCN1CCc1ccc2nc(C(C)(C)C)ccc2c1 49036923 SNWGSQTYVCUKGJ-OAHLLOKOSA-N 296.458 4.559 0 1 CJAF C/C=C/C=C\CCCCCCCCCOC(C)=O 59725232 BJAQMNWCYXNBJY-ICWBMWKASA-N 252.398 4.803 0 1 CJAF C[C@@]12C=CC[C@@H]1[C@H]1CC[C@@H]3C[C@@H](O)CC[C@@]3(C)[C@@H]1CC2 255223842 KRVXMNNRSSQZJP-PPXQIISCSA-N 274.448 4.556 0 1 CJAF Cc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1C 587175491 SXPAUCSBVADBBL-UHFFFAOYSA-N 280.302 4.732 0 1 CJAF Cc1cc(C)c(-c2cc3c4c(cccc4n2)CC3)c(C)c1 587212452 AETDFQGZBGSIBA-UHFFFAOYSA-N 273.379 4.926 0 1 CJAF c1cc2c3c(c4c(nc3c1)CC[C@H]1CCCC[C@@H]41)CC2 587215124 IDOVROLYZOFLLL-TZMCWYRMSA-N 263.384 4.553 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3[C@](C)(CO)CCC[C@@]32C)[C@H]1C 2356419829 FWRHLIVXPRUHSD-VFNZLGRZSA-N 288.475 4.970 0 1 CJAF CCc1cc(/C=C/c2cccs2)cc(CC)c1O 29549987 BYLFZBICRDBZPF-BQYQJAHWSA-N 258.386 4.749 0 1 CJAF CCCC[C@H](O)CCCCCCCc1ccc(O)c(C)n1 84634611 TZSCTOSDUYUBJK-KRWDZBQOSA-N 293.451 4.530 0 1 CJAF CS/C(=C(\S)c1ccccc1)c1ccccc1 102957183 XMPSARMVOPXBCD-PFONDFGASA-N 258.411 4.805 0 1 CJAF COc1cc(C)c(O)c(C/C=C(/C)CCC=C(C)C)c1 220221523 XKPAGCGTQMRIAP-ZROIWOOFSA-N 274.404 4.944 0 1 CJAF c1ccc(C[C@@H]2CCc3c(nc4cccc5c4c3CC5)C2)cc1 587215206 JIXPHIYICWKFEF-INIZCTEOSA-N 299.417 4.681 0 1 CJAF CSc1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587216451 BRBWGVZIMSXACE-UHFFFAOYSA-N 289.403 4.627 0 1 CJAF Cc1cc(Cl)cc2nc(-c3cc4cc(N)ccc4o3)[nH]c12 587251277 AWDIOABOQDJUKN-UHFFFAOYSA-N 297.745 4.520 0 1 CJAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]21C 2356341405 NUHBHAAXQHHOMG-BJLQDIEVSA-N 286.459 4.558 0 1 CJAF CCCCCC=C[C@H](O)C=CCCCCCCCC(=O)O 2356759064 GIJZWHLTBMCTJV-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF Cc1c(C(=O)Nc2ccccc2)csc1-c1ccccc1 351154 PRNOOINXYPYYPJ-UHFFFAOYSA-N 293.391 4.976 0 3 CJAF Brc1ccc2cc(-c3cccnc3)ccc2c1 13674452 MAIJPIYXFRLIEK-UHFFFAOYSA-N 284.156 4.664 0 1 CJAF in-vivo C[C@]12CC[C@@H]3[C@H](CC[C@H]4C=CCC[C@@]43C)[C@H]1CCC2=O 28526418 RJWNCDOWHNLVPF-UEFGCPDKSA-N 272.432 4.764 0 1 CJAF c1ccc(C[C@H]2CCc3c2nc2cccc4c2c3CC4)cc1 587213099 GLONPCKCUWGIHR-MRXNPFEDSA-N 285.390 4.606 0 1 CJAF Cc1oc(C(C)(C)C)cc1C(=O)c1coc2ccccc12 587280679 RKOCRCULXOQGBQ-UHFFFAOYSA-N 282.339 4.863 0 1 CJAF CC(C)C[C@H](C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523355 HYDXJLVPACSDQQ-UGSOOPFHSA-N 286.415 4.581 0 1 CJAF CC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cccc(F)c12 587632894 MQJCLMANCVWSMZ-UHFFFAOYSA-N 287.721 4.830 0 1 CJAF Fc1cc(Cl)cc2nc(CC3CCCCCC3)[nH]c12 587961761 WNGYZWOIQWJSTH-UHFFFAOYSA-N 280.774 4.868 0 1 CJAF CCCCC=CC=CC=C[C@H]1CCC[C@@H]2CCCN12 2356634434 HHSHBHKVPWFDMS-ZWKOTPCHSA-N 259.437 4.862 0 1 CJAF Fc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1 13587061 FDUMLUGGBLXNDO-UHFFFAOYSA-N 262.287 4.522 0 1 CJAF c1ccc(CN2CCc3cccc(-c4ccccc4)c3C2)cc1 28095503 PKVIYMBRNSWNMZ-UHFFFAOYSA-N 299.417 4.912 0 1 CJAF CN1[C@H]2C=C(c3ccc4c(c3)Cc3ccccc3-4)C[C@H]1CC2 101060128 WCMJUQVXFGLIRF-RTBURBONSA-N 287.406 4.508 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2ccccc2[nH]1 586883177 HMEOQBBAKKOZQC-UHFFFAOYSA-N 258.324 4.692 0 1 CJAF CC1CCC([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587521505 CEHOIZLRFNJPPI-TYJKZOGGSA-N 298.426 4.726 0 1 CJAF Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1C 587875641 TUVSAMUMQDICTR-UHFFFAOYSA-N 280.302 4.401 0 1 CJAF CC1=C[C@H](C)[C@H]([C@@H]2NCCc3c2sc(C)c3C)[C@H](C)C1 963025325 NXGIKVLSHGLSAR-LZDSYCOUSA-N 289.488 4.790 0 1 CJAF CC1=CC(C)(C)Nc2ccc(-c3ccc(C=O)s3)cc21 3832323 HWLNCOANDVUZLE-UHFFFAOYSA-N 283.396 4.835 0 1 CJAF c1ccc2c(c1)CC[C@H]1CCCC[C@]21N1CCCCC1 29571790 NAJSYLVUFCQREO-IEBWSBKVSA-N 269.432 4.504 0 1 CJAF CN1[C@@H]2C=C(c3ccc4c(c3)Cc3ccccc3-4)C[C@@H]1CC2 169361772 WCMJUQVXFGLIRF-OALUTQOASA-N 287.406 4.508 0 1 CJAF CCC/C=C/C[C@@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1CCC 238777651 SUDNLMFSQNLVOW-CPOCNVOOSA-N 299.462 4.739 0 1 CJAF Cc1ccccc1-c1cc(C(=O)c2nccs2)ccc1C 584904897 WEOQMVQEKRDUIM-UHFFFAOYSA-N 293.391 4.658 0 1 CJAF in-vitro CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1csc(C)c1 963245141 ZVKHKXNUFRVMGH-IFXJQAMLSA-N 299.483 4.977 0 1 CJAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ccccc2)N3C)cc1 4424110 YJWQTICONBXOHT-BQJUDKOJSA-N 291.438 4.729 0 1 CJAF Clc1ccc(Nc2ncc(-c3ccccc3)s2)nc1 14945018 PAYGNEBZIPMOEF-UHFFFAOYSA-N 287.775 4.602 0 1 CJAF Cc1cc2c([nH]c3ccc(O)cc32)c2c1OC(C)(C)C=C2 15257184 VISKLVOLGCYFCW-UHFFFAOYSA-N 279.339 4.519 0 1 CJAF endogenous,in-man CC(C)CCCCCCC/C=C\C(=O)N1CCCCC1 263614451 KPEBWQGRAPDCOD-UVTDQMKNSA-N 279.468 4.942 0 1 CJAF in-vitro Cc1ccc(/C=C\c2cc3c4c(cccc4n2)CC3)cc1 587214266 QETMAQQKVJIIQY-XFXZXTDPSA-N 271.363 4.812 0 1 CJAF CCC[C@H](C)[C@]1([C@H](C)CC)NCCc2cc(C)c(F)cc21 962149614 XDPKNPFNCZRMIT-VCBZYWHSSA-N 291.454 4.957 0 1 CJAF CCCCNc1nc(-c2ccccc2)nc2ccccc12 35940873 SQMFKQNTGZHAOA-UHFFFAOYSA-N 277.371 4.509 0 1 CJAF CC(=O)c1cc(O)c2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C 2356330394 RHHCLVKJBROWMZ-LPHOPBHVSA-N 286.415 4.625 0 1 CJAF Cc1ccc(C)c2c1CCc1cc3ccccc3nc1-2 13221146 OTMRTVOVSLBWCK-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF CC[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40973876 IGUCGOUQZFQHGU-GOSISDBHSA-N 262.356 4.550 0 1 CJAF in-vivo CC(C)(Cl)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587008974 SYEBUWDATBLJOO-UHFFFAOYSA-N 297.107 4.709 0 1 CJAF CC[C@H](C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587106585 JTBMYCVLPJGSHX-LBPRGKRZSA-N 287.362 4.960 0 1 CJAF c1cnc2ccc3nc(CC4CCCCCC4)[nH]c3c2c1 587961640 VIJCFYIJMKGSQK-UHFFFAOYSA-N 279.387 4.624 0 1 CJAF COc1cc2nc(/C=C(\C)C3CCCCC3)[nH]c2cc1F 587969152 VNLSYKCGZJGNNN-DHZHZOJOSA-N 288.366 4.694 0 1 CJAF CC1=C2[C@H](O)C[C@]2(C)[C@@H]2C[C@H]3CC[C@H](C)[C@@]2(CC1)C3(C)C 2356408636 LJXJCZTVOVJGOW-CCOVMOLUSA-N 288.475 4.946 0 1 CJAF CC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@H]3CC[C@H](C)[C@@]2(CC1)C3(C)C 2356408639 LJXJCZTVOVJGOW-XTPGNIOPSA-N 288.475 4.946 0 1 CJAF CCCc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1 362994 MHZXSTFDEJEOIP-UHFFFAOYSA-N 281.277 4.600 0 1 CJAF CCSC(=N)Nc1ccc(C2CCCCC2)cc1 13762687 QVIRIPNWWMETQS-UHFFFAOYSA-N 262.422 4.834 0 1 CJAF Cc1ccc2c(c1)C=Cc1cc([C@H](C)C(=O)O)ccc1S2 26014099 RMKNHULHSCDTMR-LBPRGKRZSA-N 296.391 4.818 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CC[C@H](OC)C(C)C 29314142 CKNSGKUDHZTRIO-LGDADOCUSA-N 296.451 4.529 0 1 CJAF CCC/C=C/C/C=C/C/C=C\CCCCC(=O)O 199146770 SBEXLJDCZSJDLW-GVNKBMKVSA-N 250.382 4.880 0 1 CJAF CC(C)(C)C(=O)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633567 GQDAZHPHCFQBJL-UHFFFAOYSA-N 287.256 4.555 0 1 CJAF CCC[C@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)C(C)C 587954765 FPFAGNVRLJKHPK-VIFPVBQESA-N 285.313 4.516 0 1 CJAF C1=C2c3ccc4ccccc4c3OC[C@@H]2Oc2ccccc21 2356818329 DSPWZLBTBWVGAA-IBGZPJMESA-N 286.330 4.534 0 1 CJAF CSc1ccc([C@H]2CSc3ccccc3N2)cc1 40936388 CKYBUZPMONPXMA-CQSZACIVSA-N 273.426 4.667 0 1 CJAF FC(F)(F)c1ccccc1Nc1ccc2ccccc2n1 66058765 QYOXKBHPIZHKNU-UHFFFAOYSA-N 288.272 4.997 0 1 CJAF c1ccc([C@H]2Oc3ccccc3[C@@H]2c2ccccc2)cc1 143150871 RJEIGGKOSBWZIK-VQTJNVASSA-N 272.347 4.952 0 1 CJAF Cc1cc(C)c2[nH]c(-c3cccc4c3OCC4(C)C)nc2c1 586912041 OVNLAQMGYCVKJR-UHFFFAOYSA-N 292.382 4.517 0 1 CJAF C[C@H](SCc1ccccc1)c1nc2ccccc2[nH]1 586963118 KOZYQTGEQDAKHH-LBPRGKRZSA-N 268.385 4.557 0 1 CJAF O=C(c1ccc(-c2ccccc2)o1)c1coc2ccccc12 587280771 AJGVSKXGIPHFMM-UHFFFAOYSA-N 288.302 4.924 0 1 CJAF O=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1 1857635517 SBRAQKCGWPVFBR-UHFFFAOYSA-N 299.757 4.506 0 1 CJAF CC[C@@H](C)C=C(C)C=C(C)c1oc(OC)c(C)c(=O)c1C 2356864530 VVXIWDINVFYTTQ-LLVKDONJSA-N 290.403 4.661 0 1 CJAF CC(C)C[C@@H](C)C(=O)N(Cc1ccccc1)c1ccccc1 36387654 OZVSTQVPNSFNFW-QGZVFWFLSA-N 295.426 4.902 0 3 CJAF CC(=O)Oc1cccc(/C=C\c2ccc3ccccc3c2)c1 28113076 VWXNWQIYFKDDED-KTKRTIGZSA-N 288.346 4.936 0 1 CJAF CNc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1 28571762 CXLILFMFVYDZLM-UHFFFAOYSA-N 281.380 4.829 0 1 CJAF in-vivo CC(C)=CCC[C@@H](C)C/C=C/C(=O)NCc1ccccc1 40394716 YINISWUPQMNCLY-LEHPZIBWSA-N 285.431 4.632 0 1 CJAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 238734318 MDAXHYLZZKTDDL-AHJLKCEZSA-N 288.475 4.638 0 1 CJAF Cc1cc(C)c2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc2c1 586893534 ZYWAZDMNGMWPPT-UZLBHIALSA-N 288.394 4.551 0 1 CJAF FC(F)(F)c1cccc2nc(/C=C/c3ccsc3)[nH]c12 587025673 MIVQYAMSBQZYGO-SNAWJCMRSA-N 294.301 4.814 0 1 CJAF C[C@@H]1c2nc3cccc4c3c(c2[C@H]1c1ccccc1)CC4 587213651 LUWXOMMRLYTFKY-YVEFUNNKSA-N 271.363 4.582 0 1 CJAF c1cc2c3c(c4c(nc3c1)[C@H]1CCCC[C@H]1CC4)CC2 587215431 NVULUCQUVYTAPV-JSGCOSHPSA-N 263.384 4.553 0 1 CJAF CCC[C@@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)C(C)C 587955977 XISSFRBEUNUDSU-SNVBAGLBSA-N 285.313 4.516 0 1 CJAF COc1ccc(-c2ccc(-c3ccccc3)o2)cc1OC 1857647531 FDIRGEKGHSJYDA-UHFFFAOYSA-N 280.323 4.631 0 1 CJAF C[C@H](CCCC(C)(C)O)[C@@H]1CCC[C@@H]2[C@H](O)CCC[C@@]12C 2356500795 BRWXURSCYVKCRS-MUDKKEKZSA-N 296.495 4.531 0 1 CJAF CCc1ccc2cc(OC(=O)NC3CCCCC3)ccc2c1 13520701 UIXGBFPEEHLFJO-UHFFFAOYSA-N 297.398 4.823 0 1 CJAF CN1[C@H]2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccccc1 27555918 OTLCKVZWBLLFNJ-FUMNGEBKSA-N 295.401 4.560 0 1 CJAF CC(C)(C)c1csc(Nc2cccc3[nH]ccc23)n1 36159677 ITGYBDHDFLFUCN-UHFFFAOYSA-N 271.389 4.666 0 1 CJAF in-vivo O=C(O)CCCCCC/C=C/CCCCCCCC(=O)O 38789222 VDTSYDDUGXHLDV-OWOJBTEDSA-N 298.423 4.783 0 1 CJAF Cc1nccc2c1[nH]c1cc(OCc3ccccc3)ccc12 66252196 CGOCGPOAPLNJFM-UHFFFAOYSA-N 288.350 4.604 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)(CC(C)(C)C)CC2=O 587487739 HCBOCKMLRNRHFB-SFHVURJKSA-N 290.403 4.505 0 1 CJAF COc1cccc([C@H](C)Cc2nc3ccc(C)c(C)c3[nH]2)c1 587930017 FLPAEZXPMHLEQL-CYBMUJFWSA-N 294.398 4.535 0 1 CJAF CC(C)c1cc2c(cc1O)[C@]1(C)C=CCC(C)(C)[C@H]1CC2=O 2356439547 UUMQFSDKOLOWTH-QUCCMNQESA-N 298.426 4.962 0 1 CJAF CCc1cc(Cl)c2c(c1)NCCc1cc(C)ccc1O2 26388288 XZMUJFPYZLESGD-UHFFFAOYSA-N 287.790 4.971 0 1 CJAF O=Nc1ccc(/C=C/c2ccnc3ccccc23)cc1 72137480 HQWGKTAWDHEZJZ-VMPITWQZSA-N 260.296 4.803 0 1 CJAF CCC(CC)Nc1cc(-c2ccc(C(C)C)cc2)ncn1 82160224 OQMNJCTZJDEWCV-UHFFFAOYSA-N 283.419 4.868 0 1 CJAF CC1=C[C@@](C)(C(Cl)(Cl)Cl)[C@@H](C)C=C1N=O 169693343 WSAIEEIDRGRFGG-IONNQARKSA-N 268.571 4.609 0 1 CJAF CCC/C(=C\Cl)C/C=C\CCC(=O)NCCC(C)C 214973971 WHDZTXRZTFGPRJ-ZEIZGHEPSA-N 285.859 4.798 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3nccc(C)c3[nH]2)cc1 586881782 OVJZEYZWRJVUHB-UHFFFAOYSA-N 279.387 4.621 0 1 CJAF O=C1c2ccccc2-c2cc(-c3ccoc3)nc3cccc1c23 587207850 XOCACTYDTFLNMO-UHFFFAOYSA-N 297.313 4.706 0 1 CJAF CCCCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523448 IWPKEMLTEUNONR-OAHLLOKOSA-N 286.415 4.870 0 1 CJAF C1=CN2C=C3CCCCC3=C[C@@H]2c2[nH]c3ccccc3c21 2356857248 ZTFYOXXQCFTKAB-GOSISDBHSA-N 274.367 4.893 0 1 CJAF CC[C@H](c1ccc(OC)cc1)c1cn(C)c2ccccc12 203463405 WBQDBOFWIOAYBY-MRXNPFEDSA-N 279.383 4.729 0 3 CJAF Fc1ccc2c(c1)CC/C2=C\c1cccc2ncccc12 13610855 AZCFQZKBMHXEIT-SDNWHVSQSA-N 275.326 4.861 0 1 CJAF c1ccc(CC[C@@H]2CCC[C@H](CCc3ccccc3)N2)cc1 13671751 FTHIJNIJEUKTEC-OYRHEFFESA-N 293.454 4.763 0 1 CJAF Cc1ccccc1[C@@H]1c2ccccc2[C@@H]2[C@H]1CCCN2C 27437141 XBVLZQCASBEHIB-XUVXKRRUSA-N 277.411 4.523 0 1 CJAF CCCOc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1 29548855 VRIMEWHKJYSGKF-AATRIKPKSA-N 282.383 4.968 0 1 CJAF CCCc1cc(N)c(O)c(-c2ccc(OC)c(CCC)c2)c1 72112599 CORBPQMJMWUNPD-UHFFFAOYSA-N 299.414 4.555 0 1 CJAF Clc1cc2c(s1)CCN(Cc1ccccc1Cl)C2 95617646 INYHLAYOOFHUNE-UHFFFAOYSA-N 298.238 4.613 0 1 CJAF endogenous,world CCC(CC)CSc1nc2ccc(O)cc2s1 96907060 QHRHMCINGRZCFR-UHFFFAOYSA-N 267.419 4.530 0 1 CJAF CCCC1=N[C@@H](C(C)C)C(=S)Nc2ccc(Cl)cc21 1857638991 UPNFZYPJLIRMOO-AWEZNQCLSA-N 294.851 4.707 0 1 CJAF c1ccc(CNCCCCCC2CCCCC2)cc1 13736089 WFYQBAUTQQAKDH-UHFFFAOYSA-N 259.437 4.917 0 1 CJAF Cn1c(-c2cc(-c3ccc(F)cc3)no2)cc2ccccc21 95561245 HFQCTCKEBWBCCH-UHFFFAOYSA-N 292.313 4.639 0 1 CJAF C=C=CCC[C@H]1CC[C@H]2[C@H](C/C=C\C=C)CCC[C@H]2N1 238770696 UDGKXWRDQVIFJM-OZNOAJPFSA-N 271.448 4.777 0 1 CJAF CCC(C)(C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523927 MGKVKWOWRMPZAH-LJQANCHMSA-N 286.415 4.726 0 1 CJAF C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356319413 FEOWWOCANLUVIT-LYPURALISA-N 274.448 4.556 0 1 CJAF CCC1=N[C@@](CC)(c2ccccc2)c2ccccc2CN1C 13600330 ZOZQNZQTFWPDPP-FQEVSTJZSA-N 292.426 4.594 0 1 CJAF CN(C)CCCc1ccc(-c2ccc(Cl)cc2)cc1 27300669 ITGNVQBYQLFBHH-UHFFFAOYSA-N 273.807 4.501 0 1 CJAF CCCN[C@H]1[C@@H](CCC)c2c(O)cccc2C[C@H]1CCC 27733833 RWWBQJCKUDRXSJ-JTDSTZFVSA-N 289.463 4.617 0 1 CJAF Cc1cc(-c2ccc(-c3cccc(O)c3)cc2)ccc1O 45255036 NXOBKCKXSAATAY-UHFFFAOYSA-N 276.335 4.740 0 1 CJAF in-vivo C[C@H](O)[C@H](C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778689 FUGCDICKIUVODR-MNUAXYBXSA-N 276.464 4.946 0 1 CJAF in-vitro CC1=Nc2ccc(Cl)cc2C[C@H](c2ccccc2)N1C 100888449 JMISQCVGJXTELH-QGZVFWFLSA-N 284.790 4.619 0 1 CJAF Oc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 586897581 GDRGHEBIECSOOC-UHFFFAOYSA-N 286.334 4.603 0 1 CJAF CCc1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1 587150186 LBOKSQGLFWYWDU-VMPITWQZSA-N 284.309 4.574 0 1 CJAF CC[C@H](Oc1ccccc1F)c1nc2ccc(C)cc2[nH]1 587155896 OBKGQSSHIGFRHR-HNNXBMFYSA-N 284.334 4.541 0 1 CJAF Nc1cc(-c2nc3cccc(Cl)c3[nH]2)c2ccccc2c1 587252533 YWRGOTCQMCDKEV-UHFFFAOYSA-N 293.757 4.619 0 1 CJAF CCCc1c2c(c(C)c3c1Oc1ccccc1O3)C(=O)OC2 35090757 LRMQFCVUGVJRPA-UHFFFAOYSA-N 296.322 4.516 0 1 CJAF Clc1ccc2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2 40393420 OJFKMFUSWAIMDW-CQSZACIVSA-N 297.789 4.706 0 1 CJAF CC(C)(Cl)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587008593 POZNPEJRIPLUDM-UHFFFAOYSA-N 286.762 4.829 0 1 CJAF CCN(C/C=C/c1ccccc1)Cc1cccc2ccoc12 653862820 OMLILEWDSGADFS-JXMROGBWSA-N 291.394 4.968 0 1 CJAF Cn1c(-c2ccc(Cl)c(Cl)c2)cc2cc(N)ccc21 1857761664 WRVZIWFQEHMGDG-UHFFFAOYSA-N 291.181 4.734 0 1 CJAF Cc1ccc(NC(=O)O[C@H]2CCC23CCCCC3)cc1 96019252 MVCGCOSDACDCHM-HNNXBMFYSA-N 273.376 4.656 0 3 CJAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)C[C@H]1c1ccc2ccccc2c1 137642822 MMQIRPMTFUSCNV-ZQEOTTOMSA-N 294.394 4.533 0 1 CJAF Cc1cc(C)c2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc2c1 586893531 ZYWAZDMNGMWPPT-JXFKEZNVSA-N 288.394 4.551 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 587967800 SKKLFPXIAZIHTM-RKDXNWHRSA-N 281.186 4.939 0 1 CJAF CC1=CC[C@@H](C(C)(C)OC(=O)/C=C/c2ccccc2)CC1 1850776 CKYQZYGVFMSSKH-GWKQRERASA-N 284.399 4.768 0 1 CJAF endogenous,in-man Cc1ccc2c(c1)C=Cc1cc([C@@H](C)C(=O)O)ccc1S2 26014093 RMKNHULHSCDTMR-GFCCVEGCSA-N 296.391 4.818 0 1 CJAF Cc1ccc(-c2ccc(Oc3cccc(F)n3)c(O)c2)cc1 95572722 LGOGZZGHLJYOKZ-UHFFFAOYSA-N 295.313 4.694 0 1 CJAF CC(C)=CCC/C(C)=C/COC(=O)c1c(F)cccc1F 103215370 DCRNWHSATSVXGC-JLHYYAGUSA-N 294.341 4.814 0 1 CJAF Clc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1 587084175 IPPMXOVBIUOOOQ-UHFFFAOYSA-N 298.560 4.585 0 1 CJAF COc1ccccc1-c1[nH]c2cc(F)ccc2c1NC(C)C 587635411 KSENVMDUTAHVRG-UHFFFAOYSA-N 298.361 4.803 0 1 CJAF Fc1ccc2c(C3CCCCC3)c(-c3ncccn3)[nH]c2c1 587637136 WBIOESAQCXBWQB-UHFFFAOYSA-N 295.361 4.812 0 1 CJAF CCCCC[C@H]1OC(=O)CCCCCCCC=CC[C@H]1O 2356485537 KFOLVZRHOIUOCW-IAGOWNOFSA-N 296.451 4.530 0 1 CJAF c1ccc2cc(CCCc3cc4ccccc4cn3)ncc2c1 36388928 DIYDJAIBBVHHPL-UHFFFAOYSA-N 298.389 4.958 0 3 CJAF c1ccc(Oc2ccc(CO[C@@H]3CCCCO3)cc2)cc1 29547874 YGPDUVCAVCHACJ-GOSISDBHSA-N 284.355 4.522 0 1 CJAF CC(C)=CCOc1cc(O)cc(/C=C/c2ccc(O)cc2)c1 144822812 VUXSOCYIROBPOL-ONEGZZNKSA-N 296.366 4.613 0 1 CJAF CCc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12 587635005 XRQOSHJFUOPMMR-UHFFFAOYSA-N 257.283 4.676 0 1 CJAF CCO[C@@H]1c2c(C)coc2CC2=CCC[C@@H](C)[C@@]21C 2356411277 KIUSAAKRMLAFOW-JLZZUVOBSA-N 260.377 4.584 0 1 CJAF CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2 2356580868 CWFOGDITMOXAQC-KZULUSFZSA-N 296.366 4.671 0 1 CJAF CCN(CC)CCCCn1c2ccccc2c2ccccc21 26657437 RPYJPSHIHPIWAB-UHFFFAOYSA-N 294.442 4.917 0 1 CJAF CCSc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2)c1 26941745 QGKUCOODYMVNGO-GFCCVEGCSA-N 286.396 4.654 0 1 CJAF in-vivo CCCN(CCC)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl 29309217 QLYSWDILAIANPC-GXTWGEPZSA-N 286.246 4.971 0 1 CJAF C[C@]12C=C[C@@]3(CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]3CC1)C2 33913542 CIGQQQTZOIDQQR-BGSOWLKRSA-N 288.475 4.948 0 1 CJAF CCCCN(CC)C/C=C/CCc1ccc(Cl)cc1 103242413 QQBMAFBWNFHLAI-SOFGYWHQSA-N 279.855 4.951 0 1 CJAF CCC/C(=C/Cl)C/C=C\CCC(=O)NCCC(C)C 214974015 WHDZTXRZTFGPRJ-KRASSFFBSA-N 285.859 4.798 0 1 CJAF CCCCCC[C@@H](O)/C=C\C=C/CCCCCCC(=O)O 238761492 XTLVZNQEJRQDTP-DICWEVBBSA-N 296.451 4.855 0 1 CJAF Cc1c(-c2c(F)cccc2F)[nH]c2cc(F)ccc12 587634007 PGXHGIPBKGYCAN-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF C(=Cc1ccccc1)CNCc1cccc2ccccc12 2356665865 PTXOLNZXEQZRLK-UHFFFAOYSA-N 273.379 4.643 0 1 CJAF CC[C@](F)(C(=O)c1cc(C)cc(C)c1)c1ccccc1 230512959 RIIMNBUWBUAIPK-GOSISDBHSA-N 270.347 4.761 0 3 CJAF Clc1ccc(Nc2ccnc3ccc4c[nH]nc4c23)cc1 28770679 HQMAVUHFTNLTRS-UHFFFAOYSA-N 294.745 4.508 0 1 CJAF OCCCCCC=CCC=CCCCCCCCCO 2356725865 MLYHCZZKHHLZSJ-UHFFFAOYSA-N 282.468 4.765 0 1 CJAF CC(=O)O[C@@H]1CC(=C(C)C)C/C=C(\C)CC/C=C/1C 15255598 OXJUCRSRUSGNPP-CLPYNTHTSA-N 262.393 4.721 0 1 CJAF O=C(Nc1ccccc1)OCCCCCc1ccccc1 103286266 OMRLCUNIISGIKN-UHFFFAOYSA-N 283.371 4.648 0 1 CJAF C[C@@H](CCc1ccc2oc3ccccc3c2c1)CC(=O)O 110375398 IQIKCWCRXUZOGZ-LBPRGKRZSA-N 282.339 4.629 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3cc(O)ccc3[nH]2)cc1 586882122 UPCCIHSCCVZOBA-UHFFFAOYSA-N 280.371 4.623 0 1 CJAF Cc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1C 586892915 YFLGKMSKFGBRDC-UZLBHIALSA-N 288.394 4.551 0 1 CJAF CC[C@@H](C)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523815 LULOBIMFTRHBHF-BFUOFWGJSA-N 286.415 4.726 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1N1CCCCCC1 587631939 MZVFAQXWJZSADR-UHFFFAOYSA-N 280.774 4.649 0 1 CJAF CC(C)=CCC[C@]1(C)CCc2cc3ccc(=O)oc3cc2O1 2356283967 IPEBFGQLSNGDLY-LJQANCHMSA-N 298.382 4.623 0 1 CJAF c1ccc(Nc2ncnc3sc4ccccc4c23)cc1 49803666 IWDVGHBCUBNOJL-UHFFFAOYSA-N 277.352 4.588 0 1 CJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@]4(C)C3 101566014 JHYUVBXKRVZLON-VGNGVPKOSA-N 288.475 4.636 0 1 CJAF CCCC/C=C/C=C/C=C\[C@@H]1CCC[C@@H]2CCCN12 238758627 HHSHBHKVPWFDMS-FYSCGQDSSA-N 259.437 4.862 0 1 CJAF Cc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1C 587060020 YMRKPXUOWVQUSC-UHFFFAOYSA-N 284.790 4.618 0 1 CJAF Cc1cnc(Cl)c2[nH]c(CC3CCC(C)(C)CC3)nc12 587962383 ILMNBZYVGBMITP-UHFFFAOYSA-N 291.826 4.679 0 1 CJAF Cc1ccc(Cn2c(=S)oc3ccc(C)cc32)cc1 1772623697 RLWZASWWWQFKIR-UHFFFAOYSA-N 269.369 4.629 0 1 CJAF CCCCCCCCC[C@H](C(=O)O)[C@H]1C=CCC1 100683865 INBZMJRONOKPCH-GJZGRUSLSA-N 252.398 4.794 0 1 CJAF CC(C)(C)NC(=O)N1c2ccccc2C=Cc2ccccc21 103231476 AOJYDHYSGYCMBT-UHFFFAOYSA-N 292.382 4.817 0 1 CJAF Cc1cc2c(ccc3c(-c4ccccc4)c(C)c(=O)oc32)o1 474602573 BTBAJGJFDBJCFW-UHFFFAOYSA-N 290.318 4.823 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586890841 PLEHZPXDANKJNM-SJKOYZFVSA-N 256.393 4.764 0 1 CJAF Fc1cccc2[nH]c(-c3ccccc3)c(OC(F)(F)F)c12 587634438 YUCXUNLUFAEEFH-UHFFFAOYSA-N 295.235 4.873 0 1 CJAF Cc1ccc2oc(=O)c(-c3cccc4ccccc34)cc2c1 653766969 QIKZGWFGTJQVPV-UHFFFAOYSA-N 286.330 4.922 0 1 CJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC[C@H](C)C[C@@H]2C)N1 962962814 YPECQQIOFOFGCX-UJKGCTCZSA-N 296.458 4.744 0 1 CJAF CCC1=C[C@H](C[C@@H](CC)C[C@H](C)CC)OC1=CC(=O)OC 2356645472 RLUDYXBURNZPFV-YCPHGPKFSA-N 294.435 4.631 0 1 CJAF CC(C)CCC[C@@H](C)[C@H]1CC=C2[C@H](O)CCC[C@@]21C 34558664 ABBUJCKCSPYRGU-JOCBIADPSA-N 264.453 4.946 0 1 CJAF FC(F)(F)c1ccc(Nc2nccc3ccccc23)cc1 66252206 KVKKMOODPJAXLG-UHFFFAOYSA-N 288.272 4.997 0 1 CJAF CCOC(=O)/C=C(C)/C=C\C=C(C)\C=C\C1=C[C@H]2CC[C@@H]1C2 169289744 SEZIHFJWRIWQIK-JIKWFSBASA-N 298.426 4.911 0 1 CJAF c1ccc2[nH]c(-c3nc4cccc5cccc([nH]3)c54)cc2c1 1857634459 QVFGDRYMVGWTIZ-UHFFFAOYSA-N 283.334 4.864 0 1 CJAF Cc1cccc(C)c1Nc1nc(-c2ccccn2)cs1 96937987 UHLMPFUXRXEORB-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF Cc1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1 299821056 FLSFMCYOOUMDMQ-UHFFFAOYSA-N 274.367 4.743 0 1 CJAF Cc1cc2nc(C(C)(C)c3ccccc3C)[nH]c2cc1F 587955264 MBIATNIEANAAEE-UHFFFAOYSA-N 282.362 4.645 0 1 CJAF Cc1cc(O)c([C@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1C 1842658 RNRHMQWZFJXKLZ-SIIHOXLZSA-N 258.405 4.939 0 1 CJAF in-man O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCCC2 13860662 KPIHZVGWIFJTAZ-UHFFFAOYSA-N 297.785 4.771 0 1 CJAF CC[C@@H](CC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C)[C@@H](C)OC(C)=O 29042478 MHVKVIKMZHHLCF-SOKJMZBUSA-N 280.452 4.817 0 1 CJAF Cc1cscc1-c1cccc(-c2nc(C)c(C)[nH]2)c1 45386251 ZTGSCJCUPYZCOR-UHFFFAOYSA-N 268.385 4.730 0 1 CJAF Fc1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c1 587085541 YWWFYWJXECZCPW-UHFFFAOYSA-N 297.720 4.571 0 1 CJAF Cc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1C 587160807 HBSBTSLRBGTJBG-CABCVRRESA-N 280.346 4.590 0 1 CJAF Cc1ccccc1C(C)(C)c1nc2cccc(Cl)c2[nH]1 587955886 VXEWRHLJHRBRHH-UHFFFAOYSA-N 284.790 4.851 0 1 CJAF CN(CCCc1ccccc1)[C@@H]1CCc2ccsc2CC1 1911583556 OEFXABHKRYMAOG-GOSISDBHSA-N 299.483 4.560 0 1 CJAF Cc1cc(O)c(C2=C(C(C)C)CC[C@H](C)C2)c(O)c1 2356284181 RBSIVFPWLZPNGB-NSHDSACASA-N 260.377 4.636 0 1 CJAF c1ccc2c(c1)[C@H](C1CCCCC1)CN1CCC[C@@H]21 29235997 ZFTWMFRSEFXQOU-ROUUACIJSA-N 255.405 4.501 0 1 CJAF Oc1ccc(-c2cc3c(-c4ccccc4)c[nH]c3cn2)cc1 103225106 YTKUKDSLYSOARN-UHFFFAOYSA-N 286.334 4.603 0 1 CJAF CCc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1 587058726 ITXAHFXOIXEDJC-UHFFFAOYSA-N 284.790 4.564 0 1 CJAF Cc1cc(C)c2[nH]c(/C=C\c3ccc(F)cc3F)nc2c1 587148833 AKSWWPSVIVYFEF-XQRVVYSFSA-N 284.309 4.628 0 1 CJAF Cc1ccc(C)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc12 587163041 ZLKWTOCBDVHCBZ-GJZGRUSLSA-N 280.346 4.590 0 1 CJAF CC[C@H](C)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587955380 IJHFNBYTNLFDFS-LURJTMIESA-N 276.689 4.749 0 1 CJAF Brc1cccc(-c2cnc3ccccc3c2)c1 28821531 IZZKXRUCFMLTKZ-UHFFFAOYSA-N 284.156 4.664 0 1 CJAF CCCCC[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1 45244931 OROOSQVGDDDAFY-HNNXBMFYSA-N 295.854 4.860 0 1 CJAF in-vivo CC(C)C[C@@H](Nc1cccnc1)c1ccc(Cl)cc1 72101540 SJIVKALRPVPGPU-MRXNPFEDSA-N 274.795 4.934 0 1 CJAF Fc1ccc(-c2csc(Cc3cccc(F)c3)n2)cc1 587921874 DMVCKCUIDFANQV-UHFFFAOYSA-N 287.334 4.679 0 1 CJAF Cc1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1C 315034403 YTCLRHLCXRSAQF-UHFFFAOYSA-N 290.288 4.866 0 1 CJAF Cc1ccc(OCc2nc3ccc(C(C)(C)C)cc3[nH]2)cc1 587565412 HFPAMWOWYYMCGV-UHFFFAOYSA-N 294.398 4.748 0 1 CJAF FC(F)c1nc2cccc3c2c(c1Cc1ccccc1)CC3 587210304 NQOIRTRYKJLCLA-UHFFFAOYSA-N 295.332 4.862 0 1 CJAF c1ccc([C@@H]2CN3CCCCC[C@@H]3c3ccccc32)cc1 28016851 WHSGDLAYIFWZTF-VQTJNVASSA-N 277.411 4.749 0 1 CJAF Clc1cc2nc(-c3ccccc3)oc2c2ncccc12 28252974 RNAOOQNXJQYICQ-UHFFFAOYSA-N 280.714 4.696 0 1 CJAF Clc1cccc2c1[C@@H](Nc1nc3ccccc3[nH]1)CCC2 40866904 JYVJZLHVBHWWNS-HNNXBMFYSA-N 297.789 4.706 0 1 CJAF CC/C=C\C/C=C\C=C1\O[C@@H]1CCCCCCCC(=O)O 59207420 AAJODOMQIUQTFG-WRFCWMFRSA-N 292.419 4.997 0 1 CJAF in-vitro C[C@H]1CC=C(C(=O)O)[C@](C)(c2cc(Cl)cc(Cl)c2)C1 142537699 OBWFVUMDLHLADO-VFZGTOFNSA-N 299.197 4.692 0 1 CJAF CC(C)C1=CC2=CC[C@H]3[C@@](C)(O)CCC[C@]3(C)[C@H]2CC1 238782321 YRENCKMFLPPZCM-MANSERQUSA-N 274.448 4.866 0 1 CJAF Cc1ccsc1[C@@H]1C[C@H]2Cc3cc(Cl)ccc3N1O2 299824091 FTNBKXFTNLXDBY-OCCSQVGLSA-N 291.803 4.518 0 1 CJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522011 DZNVSELXNFUGFO-IBGZPJMESA-N 292.378 4.580 0 1 CJAF Cc1cc(F)c2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1 587967196 MGSBBPIGJMLQSZ-UHFFFAOYSA-N 296.389 4.850 0 1 CJAF COc1cc2c(cc1OC)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 28568648 JKIONVVIOFIPKK-PKOBYXMFSA-N 288.431 4.734 0 1 CJAF CCCCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1 84706676 IUAHTDMRRTZBNE-UHFFFAOYSA-N 277.367 4.538 0 1 CJAF Cc1ccc(-c2ccc(-c3nc4nccc(C)c4[nH]3)cc2)o1 586905091 GLZRIXVOVMPYEU-UHFFFAOYSA-N 289.338 4.502 0 1 CJAF CC[C@H](C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587956594 UDCGKSVMTOBMHF-LURJTMIESA-N 292.688 4.628 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1 587966371 DQJKZWFOERAHOF-MWLCHTKSSA-N 280.293 4.651 0 1 CJAF CC=C(C)[C@H]1Oc2c(-c3ccccc3)cnc(O)c2C=C1C 2356863308 UQPOSFKRDWKFBK-QGZVFWFLSA-N 293.366 4.585 0 1 CJAF CC(=O)NC1(c2cc3ccccc3s2)CCCCCC1 1657602 DXGUJRCGDBRHOQ-UHFFFAOYSA-N 287.428 4.587 0 1 CJAF CCC[C@H](CC)C[C@@H](C)Cc1cc(CC)c(CC(=O)O)o1 15257500 GJHOJUCNLYBQEQ-KGLIPLIRSA-N 294.435 4.864 0 1 CJAF Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1 196301082 MTUMFLJDHUBKMO-UHFFFAOYSA-N 276.291 4.515 0 1 CJAF Clc1cccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)c1 587209838 ZXEPFCNZWWFDPV-OAHLLOKOSA-N 291.781 4.675 0 1 CJAF Cc1ccccc1C(=O)c1coc2ccc(Cl)cc12 587275447 ADQOEMUGNSVPDU-UHFFFAOYSA-N 270.715 4.626 0 1 CJAF Clc1csc(-c2cc3c4c(cccc4n2)CC3)c1 587360337 MTFIGSZJYCUSGJ-UHFFFAOYSA-N 271.772 4.715 0 1 CJAF CC/C(=C\c1nc2ccnc(Cl)c2[nH]1)c1ccc(C)cc1 587965731 DANUDVHUGLPYOD-ZRDIBKRKSA-N 297.789 4.870 0 1 CJAF NC/C=C/C=C(\C=C\C1=CCCCC1)c1ccccc1 1857550639 DFBHBPYDYOGYKI-FVDKTLHKSA-N 265.400 4.642 0 1 CJAF C[C@@H](Cc1ccccc1)N(C)CCCCCc1ccccc1 13820950 NXFNRAVCNJHYJE-IBGZPJMESA-N 295.470 4.962 0 1 CJAF COc1ccc2c(c1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 34543597 PDIPOIDHGFKUCQ-FUHWJXTLSA-N 258.405 4.725 0 1 CJAF CC(C)n1cncc1-c1cccc(OCc2ccccc2)c1 103191972 CJGBIZNIRTTYKK-UHFFFAOYSA-N 292.382 4.710 0 1 CJAF CCc1ccc(-c2nc3c(C)c(F)ccc3[nH]2)cc1CC 586880459 ZJDVXNHCIZLSMR-UHFFFAOYSA-N 282.362 4.802 0 1 CJAF COc1ccc(CCCC(=O)c2coc3ccccc23)cc1 587280575 KFKPQACDPFDBRE-UHFFFAOYSA-N 294.350 4.647 0 1 CJAF CCc1nc(-c2cccc(C)c2)c(-c2ccnc(F)c2)s1 13673371 MZQLXNAHNXDOEL-UHFFFAOYSA-N 298.386 4.882 0 1 CJAF CCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21 29227152 NQFWTUQVFORUTA-UHFFFAOYSA-N 295.382 4.828 0 1 CJAF COc1ccc(-c2cc3cc(F)cc(Cl)c3[nH]2)cc1 96908479 SXTALUAWMKJXED-UHFFFAOYSA-N 275.710 4.636 0 1 CJAF CCCCCCC1=C(O)C[C@H](CCCCC)OC1=O 101567910 KNHVGVOCIWZQPY-ZDUSSCGKSA-N 268.397 4.665 0 1 CJAF CCc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587151796 IVGCIKLFCNMASB-OLZOCXBDSA-N 298.336 4.675 0 1 CJAF Cc1c(Cl)ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587959914 IUMAEJGLLGOGOW-KBPBESRZSA-N 296.801 4.871 0 1 CJAF CC=C1N(C)[C@H](C)CC1(c1ccccc1)c1ccccc1 2356643650 AJRJPORIQGYFMT-MRXNPFEDSA-N 277.411 4.601 0 1 CJAF CCCc1nc2ccc(Cl)cn2c1Cc1ccccc1 95566139 YPIFJHNBKWFRML-UHFFFAOYSA-N 284.790 4.531 0 3 CJAF O=C1c2cccn2-c2ccccc2S[C@H]1c1ccccc1 1645431 NZZPYZUATMBWAV-SFHVURJKSA-N 291.375 4.507 0 1 CJAF in-vivo CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H](O)[C@H]3[C@H]12 5457545 QQHDEGUZXBOWLH-AOOVSPCUSA-N 290.491 4.882 0 1 CJAF Cc1ccc(O)c(C(c2ccc(C)o2)c2ccc(C)o2)c1 5542224 JCZZXDQJBMWAII-UHFFFAOYSA-N 282.339 4.684 0 1 CJAF biogenic Oc1ccc(N(c2ccc(O)cc2)C2CCCCC2)cc1 40952765 NAKKQSNAMJYNAY-UHFFFAOYSA-N 283.371 4.569 0 1 CJAF Cc1cc(C2=C(c3ccccc3)C[C@H]3CC[C@@H]2S3)on1 66099433 DNNGDLSNRHAHQR-CJNGLKHVSA-N 283.396 4.562 0 1 CJAF CCNC(=O)Nc1ccc(/C=C\c2cc(C)cc(C)c2)cc1 473100565 IDGBWEMXPWCFFW-WAYWQWQTSA-N 294.398 4.615 0 1 CJAF Cc1cc(C)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2c1 587962604 XUVURDFGQHLSHX-HOTGVXAUSA-N 276.383 4.526 0 1 CJAF CC[C@H](c1ccc(-c2cscc2C)cc1)n1ccnc1 29131067 ITWHWWCZCPUTEO-QGZVFWFLSA-N 282.412 4.919 0 1 CJAF C(=C\[C@H]1CCCN(C2CCCCC2)C1)\c1ccccc1 29326269 UWNYFNPDMLMEHC-SWNWVQGVSA-N 269.432 4.745 0 1 CJAF CCc1ccc(-c2nc3c(C)cccc3[nH]2)cc1CC 586879377 OXFLSTHZPRNXGA-UHFFFAOYSA-N 264.372 4.663 0 1 CJAF O=C(O)CCC=CCCCCCC[C@H]1C=CCC1 2356313338 WQSQIHQYYSDWOF-HNNXBMFYSA-N 250.382 4.714 0 1 CJAF COc1cc(C)c(OC)c2c1[C@H](C)CC[C@H]2C(C)C 2356454723 UXPSLKYAVWSGNL-YPMHNXCESA-N 262.393 4.649 0 1 CJAF CCCCC[C@@H]1OC(=O)CCCCCCCC=CC[C@H]1O 2356485539 KFOLVZRHOIUOCW-SJORKVTESA-N 296.451 4.530 0 1 CJAF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)NC1CCCCC1 16608631 PDDIETGPTXAEPC-BPUTZDHNSA-N 281.440 4.506 0 1 CJAF Clc1ccc(C2=N[C@H](c3ccccc3)CO2)c(Cl)c1 40762540 XWMGEERNOXBKOI-AWEZNQCLSA-N 292.165 4.512 0 1 CJAF CC(C)C[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23 45384622 ORABEIWEEDUFJI-MRXNPFEDSA-N 277.371 4.743 0 1 CJAF CCC1=C[C@H]2Cc3nc4cccc(C)c4c(N)c3[C@H](C1)C2 100833325 BQFPNTRMMCXTTQ-ZIAGYGMSSA-N 278.399 4.512 0 1 CJAF CC/C=C/Cc1cnc2cccc3c2c1-c1ccccc1C3=O 587206476 DTIPIFMDOQGSRY-ONEGZZNKSA-N 299.373 4.955 0 1 CJAF Cc1csc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587529699 BEACJYHSDHTZTA-MRXNPFEDSA-N 298.407 4.642 0 1 CJAF CCC(C)(C)c1ccc(OCc2nc3ccccc3[nH]2)cc1 587565654 OVKKNCNJEIDXMU-UHFFFAOYSA-N 294.398 4.830 0 1 CJAF Cc1c(-c2c(F)cccc2F)[nH]c2cccc(F)c12 587634020 PSKLSJXMOILXHV-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF CC/C(=C/c1nc2c(C)ccnc2[nH]1)c1ccc(C)cc1 587968453 SWEKAGXWZCGYOQ-KAMYIIQDSA-N 277.371 4.525 0 1 CJAF CC1=C[C@H](C)[C@H]([C@H]2NCCc3c2sc(C)c3C)[C@H](C)C1 963025323 NXGIKVLSHGLSAR-HJSHSUPBSA-N 289.488 4.790 0 1 CJAF c1ccc([C@H](C[C@@H]2CCCCN2)C2CCCCC2)cc1 1772601757 WSWLNKNHAVENOI-OALUTQOASA-N 271.448 4.883 0 1 CJAF CCC=C[C@H](CC)C[C@@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356497121 AZOIPHHKXZQWIE-KSSFIOAISA-N 292.419 4.551 0 1 CJAF CCC(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@@H](C)[C@@]21C 2356657053 SQDGWITYLAENDE-OBQMCUGOSA-N 290.403 4.581 0 1 CJAF CC[C@H](C)CCCCCCCCCCC[C@@H](O)C(=O)O 14490308 XYQSHABDARWNNV-JKSUJKDBSA-N 286.456 4.769 0 1 CJAF CCCN(CCC)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl 29309211 QLYSWDILAIANPC-OCCSQVGLSA-N 286.246 4.971 0 1 CJAF O=C1CC(Br)=Cc2ccccc2-c2ccccc21 31841567 WTBQKTXQSJRFSR-UHFFFAOYSA-N 299.167 4.676 0 1 CJAF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3 238747979 BIVBPKNMUCLUQZ-PCMNTEJDSA-N 288.475 4.946 0 1 CJAF c1cc2c3c(cc(CCc4c[nH]c5ccccc45)nc3c1)CC2 587212574 SVSYIVFUNLZJFY-UHFFFAOYSA-N 298.389 4.600 0 1 CJAF Cc1c(Cl)c(O)cc2oc3cc(O)c(Cl)c(C)c3c12 13484946 XVPPGKXWIGWIPD-UHFFFAOYSA-N 297.137 4.921 0 1 CJAF CCCOc1cc(-c2ccccc2)nc2ccccc12 34412350 JAXAMJCZWMQEJG-UHFFFAOYSA-N 263.340 4.691 0 1 CJAF C[C@@H](N)c1ccccc1C(F)(F)C(F)(F)c1ccccc1 60222752 XTTGODSRYIDTBH-LLVKDONJSA-N 297.295 4.590 0 1 CJAF CCCCC[C@@H](C)NCc1coc(-c2ccccc2C)n1 72184596 SEHRBNQKLOZESY-OAHLLOKOSA-N 286.419 4.708 0 1 CJAF COc1ccc(-c2c(C)[nH]c3cccc(F)c23)cc1Cl 587632918 NSAQJGZSPLVMLQ-UHFFFAOYSA-N 289.737 4.944 0 1 CJAF COc1cc2cc(-c3ccccc3)c(Cl)nc2cc1OC 6665524 JOYQLLBQXFUCSK-UHFFFAOYSA-N 299.757 4.572 0 1 CJAF CC1=Cc2ccccc2OC12Oc1ccccc1C=C2C 35905344 LJEAWLVVUNTMFM-UHFFFAOYSA-N 276.335 4.675 0 1 CJAF CCC1=NC[C@H](C)[C@](Cc2ccccc2)(c2ccccc2)O1 169315808 JJOZPCSPPYNOHU-OXJNMPFZSA-N 293.410 4.599 0 1 CJAF c1ccc([C@@H]2CCCc3c2nc2cccc4c2c3CC4)cc1 587214675 CYHBYOJCXBXLJX-INIZCTEOSA-N 285.390 4.802 0 1 CJAF CC[C@H](C)[C@H]1CCCc2c1nc1cccc3c1c2CC3 587214750 YDWSLFMCGXWOGZ-GXTWGEPZSA-N 265.400 4.799 0 1 CJAF Cc1cccc(C(=O)c2coc3ccc(Cl)cc23)c1 587279089 VQZZHDIJFAGMGU-UHFFFAOYSA-N 270.715 4.626 0 1 CJAF CCc1[nH]c2ccc([C@H](C)CC)cc2c1C(=O)C(F)(F)F 587641219 LKSYWKMDGJLHIX-SECBINFHSA-N 297.320 4.989 0 1 CJAF Oc1ccc(-c2cc3cccc(Br)c3o2)cc1 653730558 RPWDVRCFSAOPBZ-UHFFFAOYSA-N 289.128 4.568 0 1 CJAF CCC[C@H]1OC(=O)[C@H]1CCCCc1ccc2ccccc2c1 1857586062 ZOLASADGOOSOHW-RBUKOAKNSA-N 296.410 4.894 0 1 CJAF CCCCCC[C@H](C)C[C@@H](C)C[C@H](C)C(=O)OC 2356777195 PDHMVWMANYCHBJ-ZNMIVQPWSA-N 256.430 4.818 0 1 CJAF Cc1ccccc1CSc1c[nH]c2ccccc12 425892 UERAJWDNMYSCNS-UHFFFAOYSA-N 253.370 4.769 0 1 CJAF CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCC(=O)O 34961792 TVHXKPMFCYEQTM-ISTBTHKESA-N 294.435 4.872 0 1 CJAF Cc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1C 587088239 UUHTVPHUWKUZSL-UHFFFAOYSA-N 295.773 4.981 0 1 CJAF Clc1cc(Cl)c2ns[s+]c2c1Cl 5810652 OWELWHSTLBBHRZ-UHFFFAOYSA-N 257.574 4.599 0 1 CJAF Oc1cccc(-c2cccc3c2[nH]c2ccccc23)c1 53298644 UYGZYPXBSWMFCV-UHFFFAOYSA-N 259.308 4.694 0 1 CJAF C[C@@H](C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1)[C@@H](C)O 59778657 FUGCDICKIUVODR-PXWIGAEESA-N 276.464 4.946 0 1 CJAF in-vitro CCc1cc2cc(C(=O)[C@H]3C[C@@H]4CC[C@@H]3C4)ccc2nc1C 100996397 JDFWQYOHYDSAAI-SIIHOXLZSA-N 293.410 4.725 0 1 CJAF O=NCc1ccc(-c2ccc(O)cc2)c2sccc12 169719795 QMDWNKCYPPCOIW-UHFFFAOYSA-N 269.325 4.540 0 1 CJAF Oc1nc(-c2ccccc2)cc2c1sc1ccccc12 299837027 PAMHLAWFGRSETB-UHFFFAOYSA-N 277.348 4.822 0 1 CJAF Cc1cccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)c1 473092238 RXJKIHBSKCIXKE-UHFFFAOYSA-N 297.304 4.708 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3c(O)cccc3[nH]2)cc1 586881744 OSZJVMJMRTVIIC-UHFFFAOYSA-N 280.371 4.623 0 1 CJAF CC[C@@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587524800 NDSIWLVCRMXKAW-FQEVSTJZSA-N 298.426 4.870 0 1 CJAF Cc1ccc(C)c(Cc2nc3cc4ccccc4cc3[nH]2)c1 587959256 OXOUBQPAFLEEIK-UHFFFAOYSA-N 286.378 4.924 0 1 CJAF COc1ccc(-c2cc3cc(Cl)ccc3o2)cc1OC 1772625843 YTVGJRUJMHAWIR-UHFFFAOYSA-N 288.730 4.770 0 1 CJAF Cc1cc(C)n(-c2c(-c3cccs3)[nH]c3ccccc23)n1 96910153 BCTLGPZAODAFST-UHFFFAOYSA-N 293.395 4.699 0 1 CJAF CCOC(=O)/C=C(C)/C=C\C=C(C)\C=C\C1=C[C@@H]2CC[C@@H]1C2 169289743 SEZIHFJWRIWQIK-PWNOFILASA-N 298.426 4.911 0 1 CJAF Clc1ccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)cc1 587209594 TVYVAPGHMUNFHN-HNNXBMFYSA-N 291.781 4.675 0 1 CJAF c1cc2c3c(c4c(nc3c1)CC[C@H]4C1CCCC1)CC2 587215405 MYVUIPZLEMZSPA-AWEZNQCLSA-N 263.384 4.553 0 1 CJAF CCC[C@@H](C)C(=O)c1coc2ccc(Cl)cc12 587275450 AHBLEZFVQNKOLU-SECBINFHSA-N 250.725 4.705 0 1 CJAF C/C(=C\c1nc2cc(Cl)ncc2[nH]1)C1CCCCC1 587968855 VEVPZTHWFGEUHE-JXMROGBWSA-N 275.783 4.595 0 1 CJAF c1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 653791831 BQTBCAACYZWQER-UHFFFAOYSA-N 286.334 4.799 0 1 CJAF COc1ccc(-c2sncc2-c2ccc(C)cc2)cc1 40406413 KPYJYWIFJYUIBB-UHFFFAOYSA-N 281.380 4.794 0 1 CJAF in-vivo Fc1cccc([C@@H]2Cc3[nH]c4ccccc4c3S2)c1 42920138 WYILUCSDNDJDFG-HNNXBMFYSA-N 269.344 4.697 0 1 CJAF CC[C@@H](c1ccc(-c2cccc(OC)c2)cc1)n1ccnc1 42967046 HROWKJWYTMCAQN-IBGZPJMESA-N 292.382 4.558 0 1 CJAF Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 71317927 MNYZWYPDWUEXMB-UHFFFAOYSA-N 255.748 4.651 0 1 CJAF Cc1cc(-c2ccc(Cl)cc2[C@H]2CCNC2)ccc1F 96175957 NPQPYHPQWMQQJC-ZDUSSCGKSA-N 289.781 4.531 0 1 CJAF CCC1=C[C@H]2Cc3nc4cc(C)cc(C)c4c(N)c3[C@H](C1)C2 100869840 GOVGODJNGLRRGL-HUUCEWRRSA-N 292.426 4.820 0 1 CJAF Clc1ccnc2nc(-c3ccc(C4CCC4)cc3)[nH]c12 586879035 CUDCJBAXTADRMO-UHFFFAOYSA-N 283.762 4.546 0 1 CJAF COc1cccc2nc(/C=C(\C)C3CCCCC3)[nH]c12 587969556 ZHSPGAKDEQEOOW-VAWYXSNFSA-N 270.376 4.555 0 1 CJAF FC(F)(F)c1ccc2c(C=Cc3ccncc3)c[nH]c2c1 1857602318 YRKSARBKDGHCQA-UHFFFAOYSA-N 288.272 4.752 0 1 CJAF c1cc(-c2nccc3c2[nH]c2ccccc23)c2cccnc2c1 14684932 KEBRTHWTDSZREG-UHFFFAOYSA-N 295.345 4.931 0 1 CJAF Brc1ccc2c(c1)Cc1c-2[nH]c2ccccc12 45339881 UDCPKOZAKWHAJJ-UHFFFAOYSA-N 284.156 4.502 0 1 CJAF CCCCCCC(=O)CCCCCCC[C@H]1CCC(=O)O1 70455490 GXAQLKLMIQWKNL-KRWDZBQOSA-N 296.451 4.962 0 1 CJAF biogenic,in-vitro C[C@@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1 587207181 JLOOSOQVXFSKEU-GFCCVEGCSA-N 299.373 4.571 0 1 CJAF Cc1c(-c2cc3c4c(cccc4n2)CC3)c2ccccc2n1C 587211116 MBYLYGPSKNEMGH-UHFFFAOYSA-N 298.389 4.801 0 1 CJAF COc1cccc(-c2c(C)[nH]c3c(C)cc(Cl)cc23)n1 587627428 VTDXHIDWTYSSMT-UHFFFAOYSA-N 286.762 4.509 0 1 CJAF COc1cc2nc(C(C)(C)c3ccccc3C)[nH]c2cc1C 587955901 WDDKBJZUOITEMH-UHFFFAOYSA-N 294.398 4.514 0 1 CJAF c1ccc(-c2ccc3c(c2)CCN[C@@]32CCC23CCC3)cc1 962675621 ZYYANCRKIUQLNT-NRFANRHFSA-N 289.422 4.659 0 1 CJAF CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2COC(=O)[C@H]12 2356601111 JYGCZJWYAJTITQ-ACWOFJMJSA-N 288.431 4.659 0 1 CJAF CCOC(=O)c1sc(SC)cc1-c1ccc(C)cc1 6403630 VTJWZAPTFBDCLV-UHFFFAOYSA-N 292.425 4.622 0 1 CJAF O=C(O)/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1 13554022 ZREIGNXVVJUIGY-SOFGYWHQSA-N 293.149 4.758 0 1 CJAF CC(C)=CCC/C(C)=C/C1=NO[C@@](C)(c2cccs2)O1 72116824 UDZUBAMIVSTVEG-BYIUCRAPSA-N 291.416 4.974 0 1 CJAF CCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2NCC 101163092 JJGYPZUXBFJJCT-IBRUTMJSSA-N 263.469 4.761 0 1 CJAF O=C1C/C(Br)=C/c2ccccc2-c2ccccc21 103866686 WTBQKTXQSJRFSR-XFXZXTDPSA-N 299.167 4.676 0 1 CJAF C=Cc1ccc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)cc1 586881799 OVZCCEBLLDFDAH-UHFFFAOYSA-N 290.153 4.575 0 1 CJAF C=Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 586882248 XQONAQFELJICNJ-UHFFFAOYSA-N 254.720 4.526 0 1 CJAF COc1cccc(-c2ccnc3c2oc2ccccc23)c1 587365076 DPUGRNWZIMKCII-UHFFFAOYSA-N 275.307 4.657 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(NC=O)c2c1 587642235 JWQCWQVMZWAWGN-ZDUSSCGKSA-N 292.382 4.917 0 1 CJAF c1ccc2c(N3CCC4(CCCCC4)CC3)cncc2c1 1772624592 XYRRTQOHZRVRRZ-UHFFFAOYSA-N 280.415 4.786 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1C(C)(C)CC[C@H](O)[C@]21C 2356416356 QRTDTYAOOXXZON-WSTZPKSXSA-N 286.459 4.811 0 1 CJAF Fc1ccc(-c2ccc3c(c2)CC[C@@H]3c2ccncc2)cc1 40972446 PTEZOPVEPNOBKC-LJQANCHMSA-N 289.353 4.966 0 1 CJAF c1ccc(CC[C@H]2CCC[C@@H](c3ccccc3)N2)cc1 40979369 XGLFGUGZHLINOL-MOPGFXCFSA-N 265.400 4.503 0 1 CJAF c1cc(C23CC4CC(CC(C4)C2)C3)ccc1N1CCCC1 169334570 WARVKVNZKVZBGC-UHFFFAOYSA-N 281.443 4.755 0 1 CJAF C[C@]1(c2ccccc2)CCc2nc3cccc4c3c(c2C1)CC4 587216089 ZBQMRMDFKGYCNH-QFIPXVFZSA-N 299.417 4.780 0 1 CJAF Cc1cc(Cl)cc2c(C(=O)C3CC3)c(C(F)F)[nH]c12 587624828 UTTRHPXJIXLVFI-UHFFFAOYSA-N 283.705 4.660 0 1 CJAF Fc1ccc2c(-c3ccccc3)c(C(F)F)[nH]c2c1 587633858 LZRAPWFMPQRTAN-UHFFFAOYSA-N 261.246 4.912 0 1 CJAF CCCC/C=C\c1nc2cc(C)c(Br)cc2[nH]1 587964734 BSNYBHHUEHDWPO-SREVYHEPSA-N 293.208 4.837 0 1 CJAF COc1ccccc1-c1cc2cc(Cl)ccc2o1 1772642565 GXYNLXBZTBZREY-UHFFFAOYSA-N 258.704 4.762 0 1 CJAF CCC=C[C@@H](CC)C[C@@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356497120 AZOIPHHKXZQWIE-KDOFPFPSSA-N 292.419 4.551 0 1 CJAF C[C@@H]1CC[C@](C)(COC(=O)C=Cc2ccccc2)C1(C)C 2356664023 DRXRWHPQFAJDFQ-DNVCBOLYSA-N 286.415 4.705 0 1 CJAF Cc1cc2c(cc1Br)[C@]1(C)CC[C@H](C)[C@@]1(C)O2 105380267 AZMIIVUEOLBHBL-NZVBXONLSA-N 295.220 4.596 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCCC(=O)CC[C@H]21 140112057 YEHFGGBRCFRTRK-OGWHTMIXSA-N 292.463 4.757 0 1 CJAF CC(=O)CC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2 140385145 YREXDJKVVZTWSU-RMMJXNQTSA-N 278.436 4.676 0 1 CJAF c1ccc([C@H]2CCCc3nc4cccc5c4c(c32)CC5)cc1 587215572 QLKRNNUPGPASEO-MRXNPFEDSA-N 285.390 4.802 0 1 CJAF Cc1cccc2[nH]cc(Cc3c[nH]c4cccc(C)c34)c12 1772615810 ZMLDLAMPOYRLHT-UHFFFAOYSA-N 274.367 4.857 0 1 CJAF CCC(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@H](C)[C@@]21C 2356657054 SQDGWITYLAENDE-UHIXZJCNSA-N 290.403 4.581 0 1 CJAF CCC1=CN(CC(=O)c2ccc(Cl)c(Cl)c2)[CH]C=C1 2356844104 IRQSJNGEJKDKDQ-UHFFFAOYSA-N 295.189 4.504 0 1 CJAF CC(C)CCCC(=O)CCCCCCCCC(=O)O 33822327 ADOQXSHFCSUOKO-UHFFFAOYSA-N 270.413 4.587 0 1 CJAF COc1ccc(-c2cc3cc(Cl)ccc3o2)cc1 38410083 NWJSWPAUARLDLI-UHFFFAOYSA-N 258.704 4.762 0 1 CJAF CC(=O)O[C@@H](C)C/C=C/C=C/CCC/C=C/c1cccnc1 38602726 LWASYDCNCSRSLB-UFVAJUMDSA-N 299.414 4.719 0 1 CJAF C=C(c1nc2ccccc2s1)c1ccc(C)cc1C 64539743 XZPFZFAIJLHTDB-UHFFFAOYSA-N 265.381 4.975 0 1 CJAF c1ccc(-c2ccc(Sc3ccccn3)cc2)cc1 299823775 UTRJZCWCODOZKB-UHFFFAOYSA-N 263.365 4.900 0 1 CJAF Cc1cc2nc(-c3ccc(C4CCC4)cc3)[nH]c2c(C)n1 586879642 HELSTPGZXDADIK-UHFFFAOYSA-N 277.371 4.509 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1cccnc1 587626748 VNINYAUQPWXOKB-UHFFFAOYSA-N 256.736 4.500 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(Cl)cnc3[nH]2)C1 587969314 LQGPUGQGHBLQMN-NXEZZACHSA-N 277.799 4.541 0 1 CJAF C[C@@]12CCC[C@@](O)(C1)[C@H]1CC3(CCCCC3)[C@@H]1CC2 2356370163 YLNZOIICDRELJY-MUQADHOPSA-N 262.437 4.678 0 1 CJAF CC1(C)CCc2c(ccc3oc(-c4ccccn4)cc23)O1 40379148 JXYLYSCHVYJKOD-UHFFFAOYSA-N 279.339 4.598 0 1 CJAF CCc1ccc(-c2cc(NCC3CCCCC3)ncn2)cc1 82160995 FGTPGGHINCDGCC-UHFFFAOYSA-N 295.430 4.698 0 1 CJAF Fc1c(Cl)cc2nc(/C=C\c3ccsc3)[nH]c2c1F 587026172 SBQZHTGIJMJKJK-UPHRSURJSA-N 296.729 4.726 0 1 CJAF Oc1ccc2cc(-c3cc4c5c(cccc5n3)CC4)ccc2c1 587215546 JGDXAKCHEQVPFM-UHFFFAOYSA-N 297.357 4.859 0 1 CJAF C[C@H](c1ccc(C=O)cc1)[C@@H]1CCC2(CCCC2)C1 2356369173 CRVMRWSYDFPIFU-RHSMWYFYSA-N 256.389 4.963 0 1 CJAF CCCC=C[C@H](CC)C[C@@H]1C=C(CC)C(=CC(=O)OC)O1 2356780393 VEFWVOKQOAMEEI-GOEBONIOSA-N 292.419 4.551 0 1 CJAF Cc1ccc(-c2cn3c(n2)nc(Cl)c2ccccc23)cc1 28526424 VARRHRSRAXXQEU-UHFFFAOYSA-N 293.757 4.511 0 1 CJAF CCOC(=O)c1c(C)oc2ccc(Oc3ccccc3)cc12 169337515 JTCHATVNERFWTD-UHFFFAOYSA-N 296.322 4.710 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3ncnn3C)c(C(C)C)c2c1 587643678 WHBGBRMQSKHWSN-GFCCVEGCSA-N 296.418 4.600 0 1 CJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cccc(C)c2[nH]1 587951261 GMEUJJKIAXTTLC-NOLJZWGESA-N 286.419 4.918 0 1 CJAF Cc1nccc2[nH]c(Cc3ccccc3-c3ccccc3)nc12 587958424 BHFHLUSBIFSAPJ-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF Cc1cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2cc1Cl 587967363 NWQZPOLSLAUQKG-MWLCHTKSSA-N 260.768 4.594 0 1 CJAF CC(C)=CC1c2c(O)cc(C)cc2Oc2cc(C)cc(O)c21 1857606628 BZHOALIDGRKTQD-UHFFFAOYSA-N 296.366 4.918 0 1 CJAF O=C(O)CCCC=CCCCCC[C@@H]1C=CCC1 2356378580 PHYNYMPVHVOTAN-OAHLLOKOSA-N 250.382 4.714 0 1 CJAF O=C(NC1CCC1)N1c2ccccc2Sc2ccccc21 45338008 KNYQZMOQFRAHIS-UHFFFAOYSA-N 296.395 4.551 0 1 CJAF in-vivo Clc1ccc([C@H](c2cccnc2)c2cccs2)cc1 72101396 DTMNXKRUTRULQG-MRXNPFEDSA-N 285.799 4.977 0 1 CJAF CC(C)[C@@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587208039 QKYRNLJNCQLAOO-HNNXBMFYSA-N 299.373 4.742 0 1 CJAF CCCC/C=C\c1nc2cc3ccccc3cc2[nH]1 587965188 IAMBZARBJGBOPH-YHYXMXQVSA-N 250.345 4.920 0 1 CJAF CC(C)c1ccc2c(c1)C=C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 2356791444 IOUGERSJRVSYAI-CMKODMSKSA-N 284.443 4.892 0 1 CJAF CC/C=C\C[C@@H](O)/C=C/C=C/CCCCCCCC(=O)O 27643568 KLLGGGQNRTVBSU-ZDVUDORLSA-N 294.435 4.631 0 1 CJAF biogenic c1ccc2c(c1)-c1cncn1[C@H]2CCC1CCCCC1 207688862 LHUGVSRDCOYHDF-KRWDZBQOSA-N 266.388 4.813 0 1 CJAF Cc1ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c2c1C 586912438 RWQCLOVCZHYGFJ-UHFFFAOYSA-N 292.382 4.517 0 1 CJAF Cc1ccc(/C=C/c2nc3ccc(F)c(C)c3[nH]2)cc1F 587146850 YLPGRSHXLROWEN-VMPITWQZSA-N 284.309 4.628 0 1 CJAF CC(C)C1=C[C@@H]2C=C[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 2356580015 JTAXUBKTCAOMTN-KNJMJIDISA-N 288.475 4.970 0 1 CJAF CCCC[C@@H](C)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356655496 HTKSPKWIEZBJMH-RDTXWAMCSA-N 294.435 4.775 0 1 CJAF Clc1ccc([C@H]2CC[C@H]3CCCCN32)c(Cl)c1 26724103 SPSISAJKNKOSEY-BXUZGUMPSA-N 270.203 4.683 0 1 CJAF CN(C)CC1(c2cccc3ccccc23)CCCCC1 66098310 UTQLEVQLADDVHS-UHFFFAOYSA-N 267.416 4.603 0 1 CJAF Cc1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2c1C 587252495 XQFDWJPXCAHZLY-UHFFFAOYSA-N 287.366 4.582 0 1 CJAF CC1(C)CCC(Cc2nc3ccc4ncccc4c3[nH]2)CC1 587961844 ZKMYQAFDBNUCSZ-UHFFFAOYSA-N 293.414 4.870 0 1 CJAF CCO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@@H](C)[C@]21C 2356471915 FFUWAMHKUYRIBZ-DLTLXFJOSA-N 262.393 4.664 0 1 CJAF CC=Cc1ccc2c(c1)[C@H](C)[C@H](c1ccc(OC)cc1)O2 2356649691 VIIMZQYLSFKCBR-ORAYPTAESA-N 280.367 4.966 0 1 CJAF CCc1ccc(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)cc1 95585374 MZEHOLWKLPPFPK-KRWDZBQOSA-N 299.801 4.638 0 1 CJAF Cn1c(-c2ccc(NCCCF)cc2)cc2ccccc21 96908589 QSGVESHOLSHAMF-UHFFFAOYSA-N 282.362 4.617 0 1 CJAF C[C@@H](SCc1ccccc1)c1nc2ccc(F)cc2[nH]1 586963849 QVJIDVUJVKVBHJ-LLVKDONJSA-N 286.375 4.696 0 1 CJAF Cc1nc(C2CC2)sc1-c1nc2ccc(Cl)cc2[nH]1 587013211 ZDVQXZAZJFKRDM-UHFFFAOYSA-N 289.791 4.526 0 1 CJAF CCCCC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587490184 RZBDEPUQSGAPNA-SFHVURJKSA-N 290.403 4.649 0 1 CJAF CC(C)CCC[C@@](C)(C1CCC(C)CC1)N(C)C 1772616548 SDIZXGVRWFVAFP-JCYILVPMSA-N 253.474 4.959 0 1 CJAF Oc1ccc2ccccc2c1-c1cccc2cccnc12 1857619591 FRBLPBYVZLZIFD-UHFFFAOYSA-N 271.319 4.761 0 1 CJAF c1ccc(-c2cc(-c3ccccc3)c3ncccc3n2)cc1 1857628836 HUWQNUYKNJKTQK-UHFFFAOYSA-N 282.346 4.964 0 1 CJAF CC=CCC=CCC=CCCCCCCC(=O)OC 2356558026 JWRRTBGTCYKIQU-UHFFFAOYSA-N 264.409 4.969 0 1 CJAF CC(C)=CCCC(C)=CCc1cc(=O)c2ccccc2n1C 2356584016 QMQHUZIWKIVYLV-UHFFFAOYSA-N 295.426 4.774 0 1 CJAF CCc1cc2cc(C(=O)[C@H]3C[C@H]4CC[C@@H]3C4)ccc2nc1C 13613087 JDFWQYOHYDSAAI-JOQOYGCGSA-N 293.410 4.725 0 1 CJAF Oc1c(Cc2cccc(Cl)c2)ccc2ccccc12 27198156 KWGHSFDXFQUJHX-UHFFFAOYSA-N 268.743 4.790 0 1 CJAF NCCCCCCCCCCCCNCc1ccccc1 39046016 LVYCVMYIGVPVJH-UHFFFAOYSA-N 290.495 4.636 0 1 CJAF Oc1cccc(-c2ccc(-c3cccc(F)c3)s2)c1 45291300 BZEWIGQYBSBQAI-UHFFFAOYSA-N 270.328 4.927 0 1 CJAF in-vivo CC(C)(C)[C@@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23 45348108 JNAUYNUINIYNHS-MRXNPFEDSA-N 277.371 4.743 0 1 CJAF CCNC(=O)Nc1ccc(/C=C/c2cc(C)cc(C)c2)cc1 473100563 IDGBWEMXPWCFFW-AATRIKPKSA-N 294.398 4.615 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(CO)c(-c3ccc(F)cc3)c2c1 587642649 PBYCZNOGJYAKEI-GFCCVEGCSA-N 297.373 4.980 0 1 CJAF Cc1ccccc1-n1cc(C)c2cnc3c(O)cccc3c21 26715942 TVRPOYZSEXRFNT-UHFFFAOYSA-N 288.350 4.501 0 1 CJAF C(=C(/c1ccccc1)c1cccnc1)\c1ccccc1 472780419 FUHUZWLONYPTMT-RGEXLXHISA-N 257.336 4.671 0 1 CJAF CC=C1[C@@H]2[C@H](CC[C@@H]1[C@@]1(C)CCCC(C)(C)C1)CO[C@H]2O 2356802672 SNIUQUKREWBQNU-VGYBTVITSA-N 292.463 4.530 0 1 CJAF CCCC/C=C/C/C=C\C/C=C/CCCC(=O)O 231929225 JGTFGPXKMOGVGT-CCQMDSAYSA-N 250.382 4.880 0 1 CJAF Cc1ccc(-c2cnc3cc(-c4ccccc4)ccn23)cc1 299859451 HXVMUJKLKWASFV-UHFFFAOYSA-N 284.362 4.977 0 1 CJAF C=Cc1ccc(-c2nc3c(C)cc(Cl)cc3[nH]2)cc1 586882306 ZWBQTZGWXSXEKN-UHFFFAOYSA-N 268.747 4.835 0 1 CJAF Cc1cc(Cl)cc2nc(-c3cc(S)ccc3F)[nH]c12 587141797 XAQFFKBTZPQDJR-UHFFFAOYSA-N 292.766 4.620 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1N1CCCC[C@H]1C 587631958 NRLQNDSPNCHSGJ-SECBINFHSA-N 280.774 4.648 0 1 CJAF CC(C)CCCc1ccc2ccc(C(=O)O)cc2c1 1857547666 FBCULHLMDWPLGG-UHFFFAOYSA-N 256.345 4.517 0 1 CJAF C/C=C/c1ccc2oc(-c3ccc(OC)cc3O)cc2c1 5132937 VSRAHYZSNLDBKG-ONEGZZNKSA-N 280.323 4.847 0 1 CJAF in-vitro COC(=O)CCCCCCCCCCCCC[C@H](C)O 32264305 JWWZZYAUHBAGBD-INIZCTEOSA-N 286.456 4.612 0 1 CJAF CCCCC[C@H]1C(=O)CC[C@H]1CCCCCCCC(=O)O 34729499 ITXGIRZCCUTEJX-HZPDHXFCSA-N 296.451 4.977 0 1 CJAF CCN(CC)[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21 40424073 VQTWAJKQIHYINF-QUCCMNQESA-N 295.426 4.902 0 1 CJAF CCCCCC[C@H]1CN(c2ccc(Cl)cc2)C(=O)O1 49088151 TZDSOJZCVDBJCT-AWEZNQCLSA-N 281.783 4.636 0 1 CJAF C[C@H]1C[C@@H](C)C[C@H](c2cc3c4c(cccc4n2)CC3)C1 587214388 TYFPFNUCUXCWJL-VIKVFOODSA-N 265.400 4.873 0 1 CJAF Cc1ccc(/C=C/CN(C)Cc2cccc3ccoc23)cc1 653875535 PCWGOKBJYSHZCM-SNAWJCMRSA-N 291.394 4.886 0 1 CJAF CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)cc1)O2 2356580869 CWFOGDITMOXAQC-SGTLLEGYSA-N 296.366 4.671 0 1 CJAF O=C1N(c2ccccc2)[C@@H](c2ccccc2)C12CCCCC2 32221757 AEIVOTLFPKAXOZ-SFHVURJKSA-N 291.394 4.725 0 3 CJAF CN1[C@H]2CC[C@@H]1C=C(c1ccccc1-c1ccccc1)C2 28567296 QBMUMECEHYHKPP-MSOLQXFVSA-N 275.395 4.604 0 1 CJAF CC(C)[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40974046 IYAQGZVBLONFOB-LJQANCHMSA-N 276.383 4.796 0 1 CJAF in-vivo Oc1cccc(-c2ccc(-c3ccc(F)cc3)s2)c1 45258161 LBERAJGCBDGPHK-UHFFFAOYSA-N 270.328 4.927 0 1 CJAF in-vivo C/C=C\C=C/CCCCCCCCCOC(C)=O 59725244 BJAQMNWCYXNBJY-OUPQRBNQSA-N 252.398 4.803 0 1 CJAF CCCCCCCCC[C@H](C(=O)O)[C@@H]1C=CCC1 100683872 INBZMJRONOKPCH-CABCVRRESA-N 252.398 4.794 0 1 CJAF Fc1ccc2c(c1)-c1nc3cccc4c3c(c1CCC2)CC4 587211971 ACLWTGRWOYFNJL-UHFFFAOYSA-N 289.353 4.628 0 1 CJAF c1ccc(C[C@H]2CCc3nc4cccc5c4c(c32)CC5)cc1 587215787 UYWZYCMCRUGNEN-MRXNPFEDSA-N 285.390 4.606 0 1 CJAF O=C1C[C@H](C2CCCCCC2)Oc2c1ccc1c2CCCC1 587520897 BBZQDJUKWYQYLP-LJQANCHMSA-N 298.426 4.870 0 1 CJAF CCC(CC)C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523446 IVNYBPKKRKBQOZ-OAHLLOKOSA-N 286.415 4.726 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c(C(C)=O)c2c1 587643356 DJWGAKAGQXTPJQ-LBPRGKRZSA-N 292.382 4.946 0 1 CJAF CC1=C[C@@]23CC[C@@H]4C(C)(C)C[C@H](O)C[C@@]4(C)[C@H]2CC[C@H]1C3 2356725172 KMRGROLDAASNIW-YSFZOSMKSA-N 288.475 4.946 0 1 CJAF COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCCC1 28714395 JCGZOWXIYHYCOD-UHFFFAOYSA-N 299.197 4.884 0 1 CJAF CCCN1C(C)=Nc2ccccc2C[C@@H]1c1ccccc1 100883496 GULYYMRRYCWEQR-LJQANCHMSA-N 278.399 4.746 0 1 CJAF Cc1ccc2c3c(cc(C4CC4)nc13)-c1ccccc1C2=O 587099124 AMIIEARHDSCQAC-UHFFFAOYSA-N 285.346 4.632 0 1 CJAF CCCC1(CCC)CC(=O)c2ccc3c(c2O1)CCCC3 587527203 YZNUDFVIONMUCA-UHFFFAOYSA-N 286.415 4.870 0 1 CJAF CC1(C)CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527397 UWUZBZPSLBAEIK-HXUWFJFHSA-N 298.426 4.870 0 1 CJAF Cc1csc(Nc2ccc(OC3CCCC3)cc2)n1 1772588648 IOPUYLDYFHPWOY-UHFFFAOYSA-N 274.389 4.517 0 1 CJAF CCc1nc(-c2ccc(F)cc2)oc1-c1ccsc1 27079971 FDSOUSSWEDZLDQ-UHFFFAOYSA-N 273.332 4.772 0 1 CJAF FC(F)(F)c1ccc(Nc2ccc3ccccc3n2)cc1 66258863 SYOZETMOUSHZDD-UHFFFAOYSA-N 288.272 4.997 0 1 CJAF Clc1ccc(C2(c3nc4ccccc4[nH]3)CCC2)cc1 587073971 ONANQOXKDOBXAY-UHFFFAOYSA-N 282.774 4.686 0 1 CJAF c1ccc(C[C@@H]2CCCc3c2nc2cccc4c2c3CC4)cc1 587215148 IHCHKQZFKCTUPQ-KRWDZBQOSA-N 299.417 4.996 0 1 CJAF CC(C)[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587521912 DQSGQDMVEIXRTM-QRWLVFNGSA-N 298.426 4.726 0 1 CJAF COc1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632881 LYNGWYKQBRGDFY-UHFFFAOYSA-N 275.710 4.636 0 1 CJAF CC1=CC[C@]2(C)CC[C@]3(CO)[C@H](C(C)C)CC[C@H]3[C@@H]2C=C1 2356552810 DEABINLVUDXHKT-FSGKZVOOSA-N 288.475 4.970 0 1 CJAF C1=CN2C=C3CCCCC3=C[C@H]2c2[nH]c3ccccc3c21 2356857249 ZTFYOXXQCFTKAB-SFHVURJKSA-N 274.367 4.893 0 1 CJAF CCc1ccc(-c2nc3cccc4c3c(c2C)CC4)cc1 587214268 QLSCOKKFIGNTPT-UHFFFAOYSA-N 273.379 4.871 0 1 CJAF CC(C)CC[C@@H]1CCc2c1nc1cccc3c1c2CC3 587214590 VDOVBXGSRDMVLO-CQSZACIVSA-N 265.400 4.799 0 1 CJAF Cc1cccc(-c2nc3cccc4c3c(c2C)CC4)c1 587214800 ZDADQFDZIPTBMG-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF Cc1ccc([C@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587215108 IBDYBWRLOPAVPO-KRWDZBQOSA-N 299.417 4.914 0 1 CJAF Cc1ccc([C@]2(C)CC[C@@H](C)C2=CBr)c(O)c1 2356541444 UBWCUFQVQWSAIZ-ABAIWWIYSA-N 295.220 4.667 0 1 CJAF CCCCCC=C[C@H](O)CCCCCC[C@H]1CCC(=O)O1 2356560256 RAXOXVFTKUDLED-IRXDYDNUSA-N 296.451 4.530 0 1 CJAF C=Cc1c(C)c(O)cc2c1CC[C@@H]1C(C)(C)C(=O)CC[C@@]21C 13399858 MWEHWEZBGQUQSJ-XLIONFOSSA-N 298.426 4.553 0 1 CJAF CCCCCCC1=C(O)C[C@@H](CCCCC)OC1=O 101567915 KNHVGVOCIWZQPY-CYBMUJFWSA-N 268.397 4.665 0 1 CJAF Cc1cccc2c(CN3CCCC3)c(-c3ccccc3)[nH]c12 299823167 SPEDWCPBEBLBQK-UHFFFAOYSA-N 290.410 4.739 0 1 CJAF COc1ccc(-c2cc3ccccc3c(=S)[nH]2)cc1 27521291 CKWQCZHXDAHGSD-UHFFFAOYSA-N 267.353 4.573 0 1 CJAF Fc1ccc2[nH]c3c(c2c1)S[C@@H](c1ccccc1)C3 42965029 QEBABQJYBYVTLJ-OAHLLOKOSA-N 269.344 4.697 0 1 CJAF O=Nc1c2cc(-c3ccccc3)n[nH]c-2c2ccccc12 101921581 KWMXSNOLTWCVNH-UHFFFAOYSA-N 273.295 4.733 0 1 CJAF Cc1cccc(-c2ccc(C(=O)c3ccccc3)cc2O)c1 115501010 ZVNWAOBWZTZWDN-UHFFFAOYSA-N 288.346 4.599 0 1 CJAF Cc1cccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12 587084749 GJFWAGRHVDLOHU-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF COc1ccc(Nc2cc(-c3ccc(C)cc3)ccn2)cc1 84672408 KITCGZVBVFIXIC-UHFFFAOYSA-N 290.366 4.809 0 1 CJAF CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)C(=O)OC 141665342 CYGVOXJONVUXQO-RBSFLKMASA-N 256.430 4.818 0 1 CJAF CCc1ccc(-c2nc3c(F)cc(C)cc3[nH]2)cc1CC 586878607 HDTFXJZCLOWHRR-UHFFFAOYSA-N 282.362 4.802 0 1 CJAF C/C(=C/c1cc2c3c(cccc3n1)CC2)Nc1ccccc1 587214365 YMWNHNAUPAXGQQ-OWBHPGMISA-N 286.378 4.806 0 1 CJAF Oc1c(-c2cc3c4c(cccc4n2)CC3)ccc2ccccc12 587215972 QHRVIRVAAOCIOP-UHFFFAOYSA-N 297.357 4.859 0 1 CJAF COc1cccc([C@H](C)Cc2nc3cc(C)cc(C)c3[nH]2)c1 587931213 MTLFOXWTVXPNCU-CYBMUJFWSA-N 294.398 4.535 0 1 CJAF CCc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1 587965723 DALGIFCMMXIUGP-UHFFFAOYSA-N 292.426 4.965 0 1 CJAF 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Clc1cccc(-c2cc3c(Cl)nccc3[nH]2)c1 618012426 FBTQVIVZOLWTRE-UHFFFAOYSA-N 263.127 4.537 0 1 CJAF CN(C/C=C/c1ccccc1)Cc1cccc2occc12 653861915 ZUMXFJFAZYTJDQ-RMKNXTFCSA-N 277.367 4.578 0 1 CJAF Fc1ccc(-c2cc(-n3cccc3)c3ccccc3n2)cc1 653885993 QYBMDBQSZNIXPB-UHFFFAOYSA-N 288.325 4.832 0 1 CJAF CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)oc2ccccc21 33246254 OFJQJIFMZWGDPZ-RVDMUPIBSA-N 282.407 4.890 0 1 CJAF CN1Cc2cc(F)ccc2[C@@H](c2ccc3sccc3c2)C1 165751873 RQGSUGDPXICJIV-QGZVFWFLSA-N 297.398 4.618 0 1 CJAF Cc1c([C@H](C)c2ccccc2)nc2cccc3c2c1CC3 587212475 AXQDQCPMEHBDEF-CYBMUJFWSA-N 273.379 4.794 0 1 CJAF C[C@H](C1CCCC1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526840 TYNHHIOZOIRQLG-YJYMSZOUSA-N 298.426 4.726 0 1 CJAF Fc1ccc(-c2csc(-c3ccccc3F)n2)cc1 587922788 VZVHVOQQDKDDDP-UHFFFAOYSA-N 273.307 4.755 0 1 CJAF CC1(C)CCC(Cc2nc3cc(F)c(F)cc3[nH]2)CC1 587960791 BVCURXXRLWZLIX-UHFFFAOYSA-N 278.346 4.600 0 1 CJAF CC/C(=C\c1nc2ccc(O)cc2[nH]1)c1ccc(C)cc1 587968041 SHDCQZAXCMKECR-JLHYYAGUSA-N 278.355 4.528 0 1 CJAF 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4.585 0 1 CJAF C[C@]12CCc3cc(CCc4ccccc4)cc(O)c3[C@@H]1C2 1857632407 JUIJQJGLNHJBEB-FXAWDEMLSA-N 278.395 4.617 0 1 CJAF CC[C@H](c1ccc(-c2ccsc2)cc1)n1ccnc1 29131152 JCRCIQARESXRFA-MRXNPFEDSA-N 268.385 4.611 0 1 CJAF in-vivo CCCC/C=C/C=C/C=C\[C@H]1CCC[C@@H]2CCCN12 238761481 HHSHBHKVPWFDMS-LAVJNROYSA-N 259.437 4.862 0 1 CJAF CCCC/C=C\c1nc2cc(Br)c(F)cc2[nH]1 587965190 IARAAYGXOPFHOF-WAYWQWQTSA-N 297.171 4.668 0 1 CJAF C1CCC([C@H](C[C@H]2CCCCN2)C2CCCC2)CC1 1772646168 PNPIHZZKNCZQHT-MSOLQXFVSA-N 263.469 4.905 0 1 CJAF c1ccc(-c2c[nH]cc2[C@H](c2ccccc2)n2ccnc2)cc1 5974752 OXAYMRKIQACOMU-FQEVSTJZSA-N 299.377 4.516 0 1 CJAF Oc1ccc(C(=C2C[C@@H]3CC[C@H]2C3)c2ccc(O)cc2)cc1 12353794 WWSYOXDHGUCPHK-CJNGLKHVSA-N 292.378 4.720 0 1 CJAF COc1ccc(-c2cc(=S)c3ccc(OC)cc3o2)cc1 45391552 ZYXKUYXLZDABHC-UHFFFAOYSA-N 298.363 4.846 0 1 CJAF CCCCc1ccc(-c2cc(NC3CCCC3)ncn2)cc1 82160247 VESHSXAHLGRKHN-UHFFFAOYSA-N 295.430 4.841 0 1 CJAF CCO[C@@H]1c2c(C)coc2C[C@H]2CCC[C@H](C)[C@@]12C 238751700 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13801928 QVWOISGAXXUOJK-QFBILLFUSA-N 277.411 4.613 0 1 CJAF CC1=C[C@](C)(C(Cl)(Cl)Cl)[C@H](C)C=C1N=O 169693346 WSAIEEIDRGRFGG-APPZFPTMSA-N 268.571 4.609 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccnc(Cl)c2[nH]1 586902765 FRNDXAJDDNFFEY-UHFFFAOYSA-N 297.745 4.587 0 1 CJAF Fc1cccc(-c2cc3c4c(cccc4n2)CC3)c1Cl 587210369 QEMAERLIHUBMSD-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF CCCC[C@H](CC)C[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405204 JSALHZFEEWKFBL-UONOGXRCSA-N 289.419 4.518 0 1 CJAF CCCC/C=C\c1nc2ccc3c(c2[nH]1)CCCC3 587965253 ITRMPBCPFYXUOD-YHYXMXQVSA-N 254.377 4.645 0 1 CJAF Cc1cc(C)c(Nc2c(F)cc(F)cc2F)c(C)c1 653831328 PWUVKCAQQSIGOU-UHFFFAOYSA-N 265.278 4.773 0 1 CJAF Nc1sc2ccccc2c1Nc1ccc(F)c(F)c1 1857764013 WLZVWTDHVAZUKS-UHFFFAOYSA-N 276.311 4.505 0 1 CJAF CCC[C@@H](C)CCCCCCC[C@H](C)C(=O)OC 2356431742 CTQHJBHAWAQIFV-CABCVRRESA-N 256.430 4.962 0 1 CJAF Cc1cc(C)n(-c2c(-c3ccccc3)[nH]c3ccccc23)n1 18194083 RHHQKPYWPJPOOQ-UHFFFAOYSA-N 287.366 4.637 0 1 CJAF CCC[C@@H](C)Nc1cc(-c2ccc(C(C)C)cc2)ncn1 82161833 CGPBXHZAXMCIOZ-CQSZACIVSA-N 283.419 4.868 0 1 CJAF CC1=Nc2ccccc2C[C@H](c2ccccc2Cl)N1C 100887302 OIUJINDZQFYCBQ-QGZVFWFLSA-N 284.790 4.619 0 1 CJAF Fc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1 299828486 RKPXYDWVYNGSFN-UHFFFAOYSA-N 278.330 4.574 0 1 CJAF CC[C@H]1OCCC[C@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586912748 PBQNEKLZUKFTFO-CZUORRHYSA-N 286.419 4.533 0 1 CJAF CC(C)=Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587205449 AKRPEDGCESPOOZ-UHFFFAOYSA-N 285.346 4.869 0 1 CJAF CC[C@H](C)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587956504 RWDZEHOPXLEWGV-ZDUSSCGKSA-N 280.371 4.655 0 1 CJAF C[C@H]1[C@H](C)[C@H](c2ccccc2)O[C@H]1c1ccccc1 2356759775 WLJYTMADBMAYPY-LBTBCDHLSA-N 252.357 4.771 0 1 CJAF Cc1cc(COC[C@@H](N)c2ccccc2)cc(C(C)(C)C)c1 26660745 NXSLKADJJIQRKU-LJQANCHMSA-N 297.442 4.509 0 1 CJAF O=C(O)CCCCCCC/C=C/C=C/C=C/CCCCO 33820368 YPHQMIRXEFDOQM-KERFEQBRSA-N 294.435 4.633 0 1 CJAF CSc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1 587025080 FUNQRSAKKWYBOM-DJWKRKHSSA-N 272.398 4.517 0 1 CJAF C[C@@H]1CC=C[C@]2(C)[C@@H]1C=C(CCCO)[C@@H]1CCCC[C@H]12 2356364009 ONCDYLRBXSMSDK-QTUASDBPSA-N 274.448 4.724 0 1 CJAF CC(C)=CCc1cc2cc(CC=C(C)C)c(=O)oc2cc1O 14449018 DTWBKFLILHBTHQ-UHFFFAOYSA-N 298.382 4.516 0 1 CJAF Cc1ccc2c(c1C)CN(C(C)C)C[C@@H]2c1ccccc1 28572320 ZFXCLXGEFWLVGL-HXUWFJFHSA-N 279.427 4.659 0 1 CJAF Fc1ccc(-c2ccc3c(c2)CC[C@@H]3c2cccnc2)cc1 40429281 YTOSVNJINOPENX-HXUWFJFHSA-N 289.353 4.966 0 1 CJAF Cc1cc(Cl)cc2nc(/C=C/c3ccsc3)[nH]c12 587025066 FOJQYVIEKQUFAU-NSCUHMNNSA-N 274.776 4.757 0 1 CJAF CCCOc1cccc(Cc2nc3ccc(CC)cc3[nH]2)c1 587778747 OPYWZSJARLJHFA-UHFFFAOYSA-N 294.398 4.505 0 1 CJAF CCC[C@@H]1OC(=O)[C@H]1CCCc1ccc2ccccc2c1 1857539319 VCKKYKQXKZXJPL-ROUUACIJSA-N 282.383 4.504 0 1 CJAF CC=C1C[C@@H]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CCO 2356384673 WABKNLBUUDPICD-RLFYNMQTSA-N 295.426 4.553 0 1 CJAF Cc1[nH]c2ccccc2c1[C@H](C)Nc1ccccc1 84687491 DDGANMJHQGZTFA-LBPRGKRZSA-N 250.345 4.649 0 1 CJAF Cc1cc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2cc1C 587079214 BHJZLZDKTVCZMA-MRXNPFEDSA-N 298.773 4.509 0 1 CJAF COc1ccc(Cl)cc1-c1cc2c3c(cccc3n1)CC2 587209063 HYFCQZIVXXVZCF-UHFFFAOYSA-N 295.769 4.662 0 1 CJAF O=C(c1coc2ccc(Cl)cc12)[C@H]1C[C@H]2CC[C@H]1C2 587278491 OPZPLFWUWOJDDR-NHCYSSNCSA-N 274.747 4.705 0 1 CJAF CCCC[C@]1(CC)CC(=O)c2ccc(O)c(CCC)c2O1 587491303 WEKQWBLJMDQYGS-GOSISDBHSA-N 290.403 4.649 0 1 CJAF CC(C)(C)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520639 BACXWBBTWBBLBX-IBGZPJMESA-N 286.415 4.726 0 1 CJAF CC1CCC([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587521506 CEHOIZLRFNJPPI-XBMPDCEQSA-N 298.426 4.726 0 1 CJAF CN(C)Cc1ccccc1Sc1ccc(Cl)cc1 5204 KKCKVAFKRSKQRE-UHFFFAOYSA-N 277.820 4.553 0 1 CJAF CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccccc1 5978532 JASIFCSCZMBALM-NUJGCVRESA-N 297.398 4.577 0 1 CJAF Cc1ccc2c3c(ccc2c1)OC(=O)C[C@@H]3c1ccccc1 29135963 AGEXWKNLAHZFLZ-QGZVFWFLSA-N 288.346 4.589 0 1 CJAF FC(F)(F)c1ccccc1Nc1nccc2ccccc12 66259482 TZKMYMOJSNPCRT-UHFFFAOYSA-N 288.272 4.997 0 1 CJAF CC(C)=CCC[C@@H](C)CCOC(=O)CCc1ccccc1 299828734 HBISZDDJJBUBOY-QGZVFWFLSA-N 288.431 4.935 0 1 CJAF Cc1cnc2[nH]c(Cc3ccccc3-c3ccccc3)nc2c1 587958795 JXJKGWSQYJGKMI-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)C(C)(C)CC 963228614 MCDCOGYYLSPHFD-HNAYVOBHSA-N 273.464 4.995 0 1 CJAF CCC=C[C@H](CC)C[C@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356497119 AZOIPHHKXZQWIE-KBXCAEBGSA-N 292.419 4.551 0 1 CJAF CCCCN(CC)CCCc1cccc2ccccc12 27979433 UUIKLESNBVJWPU-UHFFFAOYSA-N 269.432 4.894 0 1 CJAF COc1ccccc1Sc1c[nH]c2ccc(Cl)cc12 28651289 NXQIMTZXWCIRNI-UHFFFAOYSA-N 289.787 4.981 0 1 CJAF CCCN(CCC)[C@@H]1C[C@@H]1c1cccc2ccsc12 29243183 UMCFFUNDFPUJQG-HZPDHXFCSA-N 273.445 4.879 0 1 CJAF CC(C)C[C@@H](c1cccc(Cl)c1)[C@H]1CCCCN1 35090570 BRQZSYKMAXVFLP-JKSUJKDBSA-N 265.828 4.612 0 1 CJAF in-vitro Cc1ccc(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 103171961 CBVPBOUHYTZCKO-HYVNUMGLSA-N 274.404 4.613 0 1 CJAF O=C1c2ccccc2C(=Cc2cccc(O)c2)c2ccccc21 205778688 KGQNBZACENOOOR-UHFFFAOYSA-N 298.341 4.526 0 1 CJAF CC/C(C)=C(\N)c1c(C)[nH]c2c(C)cc(Cl)cc12 587627122 OLIJJIPCEWHONU-ZSOIEALJSA-N 262.784 4.538 0 1 CJAF Fc1ccc(-c2csc(-c3ccc(Cl)nc3)n2)cc1 587923242 XMTFUBYVQLUHGX-UHFFFAOYSA-N 290.750 4.665 0 1 CJAF COc1ccc2c(c1)[C@@]1(C=C(C)C[C@H](C)C1)N(C(C)C)CC2 962046496 RFRZGUUSMXAGTG-JXFKEZNVSA-N 299.458 4.533 0 1 CJAF CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21 13779470 PPGNMFUMZSAZCW-FRCHHHHOSA-N 294.394 4.940 0 1 CJAF C/C=C/C=C/C=C/c1nc2ccccc2n2cccc12 169340796 RITQOWWGMSOEKF-QYIWOLGBSA-N 260.340 4.633 0 1 CJAF CCCc1c(O)ccc2c1O[C@](CC)(C(C)(C)C)CC2=O 587488312 IVUDXXVJCSALMA-SFHVURJKSA-N 290.403 4.505 0 1 CJAF CCC[C@H](c1nc2ccc(C(C)(C)C)nc2[nH]1)C(C)C 587954727 BRVCXLVPSQDEPY-LBPRGKRZSA-N 273.424 4.795 0 1 CJAF C/C(=C\c1nc2c(Cl)ccnc2[nH]1)C1CCCCC1 587968520 RIDBVORJHGDWSM-MDZDMXLPSA-N 275.783 4.595 0 1 CJAF c1ccc(CN2CC[C@]34CCCC[C@@]3(CCC4)C2)cc1 1857641534 RJCOHZXLLYKLIQ-RTBURBONSA-N 269.432 4.623 0 1 CJAF Oc1cc([C@@H]2C=CCCC2)c(O)cc1[C@@H]1C=CCCC1 49803329 ZYODHFUBQWAABJ-ZIAGYGMSSA-N 270.372 4.745 0 1 CJAF Cc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C 586884144 OIUCOSGXCYZWII-XMDUPGNXSA-N 280.415 4.648 0 1 CJAF Fc1ccc([C@@H]2CCc3nc4cccc5c4c(c32)CC5)cc1 587212035 AUFWFHKPGIJFFZ-HNNXBMFYSA-N 289.353 4.551 0 1 CJAF CC/C(=C\c1nc2ccc(OC)cc2[nH]1)c1ccc(C)cc1 587967135 LKGPBMDIIOOZTM-SDNWHVSQSA-N 292.382 4.831 0 1 CJAF CC=C1C2=COC[C@@H]2CC(=O)[C@H]1[C@]1(C)CCCC(C)(C)C1 2356567554 YUROPXDMNXQDNI-SOVGHPHASA-N 288.431 4.659 0 1 CJAF CC1=CN(c2c(C)cc(O)cc2C)C=C2[C]1CC[C@@H]2C 2356833338 PXMVBJQLHJUYBK-NSHDSACASA-N 268.380 4.621 0 1 CJAF CCCC[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 45286945 KYXGPCJSDDMHFM-MRXNPFEDSA-N 270.372 4.614 0 1 CJAF CCN(C(=O)C1(c2ccccc2)CCCC1)c1ccccc1 49046790 FHEQSGBPTXDWSY-UHFFFAOYSA-N 293.410 4.552 0 1 CJAF C[C@H]1CCC[C@@H](C)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587528140 YIVVQIUDYWMMLG-VTEUUUEMSA-N 298.426 4.726 0 1 CJAF CCc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1 587951871 UQZMLKCMAAOGIM-UHFFFAOYSA-N 292.382 4.724 0 1 CJAF CC(C)Sc1nnc(SC(C)C)c2ccccc12 183880 GJDNMMMMRYGUHL-UHFFFAOYSA-N 278.446 4.631 0 1 CJAF C=Cc1c(C)c(OC)cc2c1-c1ccc(OC)c(C)c1CC2 29333839 YQWDVVLBMPXIIN-UHFFFAOYSA-N 294.394 4.729 0 1 CJAF CNc1ccc(/C=C/c2cc3cc(OC)ccc3o2)cc1 40421917 HDGZBNVTNVZYRG-VMPITWQZSA-N 279.339 4.654 0 1 CJAF CCCN(CCC)Cc1coc(-c2ccccc2Cl)n1 64399658 AKYKDCJFWSRBSX-UHFFFAOYSA-N 292.810 4.617 0 1 CJAF C[C@@]12C=CC[C@H]1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1CC2 255223828 KRVXMNNRSSQZJP-BEGRTSAYSA-N 274.448 4.556 0 1 CJAF CCc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1CC 586879808 RNKQTUKTQNBMJD-UHFFFAOYSA-N 278.399 4.972 0 1 CJAF CC(=O)CCC=C(C)CCC1=C(C)CC[C@@H](O)C1(C)C 2356487463 BOCJMIRVDOHYKS-QGZVFWFLSA-N 278.436 4.580 0 1 CJAF CN1CCC(c2c(-c3ccccc3)[nH]c3ccccc23)CC1 1489878 UBCVYEFSXHCFPK-UHFFFAOYSA-N 290.410 4.644 0 1 CJAF in-vivo Cc1cccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)c1 33493425 GZIBFKNNCKHPCZ-UHFFFAOYSA-N 295.411 4.705 0 1 CJAF Brc1ccc(/C=C/Cc2ccccc2)cc1 72283903 NEBJKYOYRYGGIM-XBXARRHUSA-N 273.173 4.705 0 1 CJAF Cc1c(-c2ccc(F)cc2F)nc2cccc3c2c1CC3 587210131 GDQLQNSXIORZEI-UHFFFAOYSA-N 281.305 4.587 0 1 CJAF Cc1c(-c2cc(F)c(F)c(F)c2)nc2cccc3c2c1CC3 587210325 OLCJIFXVVAXFSO-UHFFFAOYSA-N 299.295 4.726 0 1 CJAF Cc1ccc(-c2cc3c4c(cccc4n2)CC3)c(C)c1 587214137 PDRVDXXKUCSJAY-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccncc3)c(C(C)=O)c2c1 587643254 BZYABOLLAJTZHM-GFCCVEGCSA-N 292.382 4.946 0 1 CJAF c1ccc(-c2cccc(Cc3nc4ccccc4[nH]3)c2)cc1 587961703 OACWJSXJQOSHAE-UHFFFAOYSA-N 284.362 4.821 0 1 CJAF NCCCCCCCCCCCCCc1cccnc1 14765905 FWWOXZZGLJCQAW-UHFFFAOYSA-N 276.468 4.874 0 1 CJAF O=C(Nc1cccc(Cl)c1)Nc1ccnc2ccccc12 29553403 REJLSJVXRUCPPQ-UHFFFAOYSA-N 297.745 4.532 0 1 CJAF Cc1[nH]c(=S)n(Nc2cccc(F)c2)c1-c1ccccc1 33493424 XMRNYIWMJCIIOV-UHFFFAOYSA-N 299.374 4.535 0 1 CJAF CCCCNCc1coc(-c2ccc(CCCC)cc2)n1 72103427 QHNOOQDJDFRZSK-UHFFFAOYSA-N 286.419 4.574 0 1 CJAF CC(C)n1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21 82154729 LYPPKODBJIHGBR-UHFFFAOYSA-N 297.107 4.943 0 1 CJAF c1ccc(CCCn2ccc3c4ccccc4nc-3c2)cc1 377819901 QUZCHVIYLYBXAW-UHFFFAOYSA-N 286.378 4.774 0 1 CJAF c1cc2c3c(cc(C45CCC(CC4)CC5)nc3c1)CC2 587214823 ZPDMBDKWCAQSET-UHFFFAOYSA-N 263.384 4.555 0 1 CJAF CC[C@]1(CC(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587527128 YNGPWAVRDJVVEL-IBGZPJMESA-N 286.415 4.726 0 1 CJAF CC(=C/C(=O)O)/C=C/C=C(C)\C=C1/CCCc2ccccc21 606512354 PPGNMFUMZSAZCW-BTQKEPDCSA-N 294.394 4.940 0 1 CJAF investigational Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12 1857543048 HSJMGGANXXUQAH-UHFFFAOYSA-N 289.256 4.626 0 1 CJAF CCC(CC)C(=O)OC/C=C(/C)CCC=C(C)C 15120478 PFVYLGTZGQUUOT-KAMYIIQDSA-N 252.398 4.659 0 1 CJAF endogenous,in-man c1ccc(CN[C@]23CCCCC[C@H]2Cc2ccccc23)cc1 27730279 JNQXJSHFCVCZTG-PZJWPPBQSA-N 291.438 4.808 0 1 CJAF c1ccc(-c2cc3nc4ccccc4nc3s2)cc1 36428592 PIHPBIAOMDHECY-UHFFFAOYSA-N 262.337 4.512 0 1 CJAF CC1=Nc2ccccc2S/C1=C(/O)OCc1ccccc1 104103266 WZEKJRQQXSKJQF-MSUUIHNZSA-N 297.379 4.829 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586891512 RJSANLRCRINDCP-YVEFUNNKSA-N 256.393 4.764 0 1 CJAF CC(C)(C)c1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1 586901589 NVZRYIQRMZXYMT-UHFFFAOYSA-N 280.371 4.998 0 1 CJAF Cc1nc2ccc(N(C)C)cc2cc1C1CCCCC1 653871667 OVNUFTOLHFAZOF-UHFFFAOYSA-N 268.404 4.657 0 1 CJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1csc(C)c1 963245143 ZVKHKXNUFRVMGH-LIRRHRJNSA-N 299.483 4.977 0 1 CJAF CCCCCC[C@H]1CCC[C@@]12NCCc1ccc(O)cc12 963328424 FRKSJAROSDBNTJ-QFBILLFUSA-N 287.447 4.504 0 1 CJAF Cc1ccc2nc(C(C)(C)C)c(Cc3ccsc3)n2c1 72138237 KECSVAGADREPMH-UHFFFAOYSA-N 284.428 4.593 0 3 CJAF Cc1cccc(Nc2nccc(-c3ccc(C)s3)n2)c1 26652150 JNEHZXNBCDQYKO-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H](O)[C@@H]3[C@H]12 230519996 QQHDEGUZXBOWLH-KKVRMWHZSA-N 290.491 4.882 0 1 CJAF CC[C@H](Oc1ccccc1F)c1nc2cc(C)c(C)cc2[nH]1 587156222 QQJJDPYBCFPAFY-INIZCTEOSA-N 298.361 4.849 0 1 CJAF Cc1ccc(C)c2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587952035 WVYXGWPTOSFVGK-UHFFFAOYSA-N 292.382 4.778 0 1 CJAF CCCCc1ccc([C@@H]2CC=CC(=O)O2)c2ccccc12 1772597626 XOIRPCIEUKGMTD-SFHVURJKSA-N 280.367 4.727 0 1 CJAF CC(C)=CCCC1=CC[C@@H](C(=O)O)[C@@H](c2ccccc2)C1 1857631516 GZLLWIUBFDJKDF-QZTJIDSGSA-N 284.399 4.938 0 1 CJAF CCCCC=CC=CC=C[C@H]1CCC[C@H]2CCCN21 2356634432 HHSHBHKVPWFDMS-ROUUACIJSA-N 259.437 4.862 0 1 CJAF CC1=CC[C@@](C)(c2cc(Br)c(C)cc2O)[C@@H]1C 2356795989 MRNQHXNCMAXGEP-IAQYHMDHSA-N 295.220 4.707 0 1 CJAF Clc1ccc(/C(=C\c2ccccc2)Cn2ccnc2)cc1 12948807 QSZMMFOIEFHWQT-ATVHPVEESA-N 294.785 4.777 0 1 CJAF C[C@H](c1ccccc1)c1ccccc1OCCCCN(C)C 29242645 OPJHDVXTVLCZKO-QGZVFWFLSA-N 297.442 4.559 0 1 CJAF CC1=C2CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]2CC1 255226560 LKAHABNYAXCQQI-HZZCBIDNSA-N 272.432 4.620 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586890844 PLEHZPXDANKJNM-YVEFUNNKSA-N 256.393 4.764 0 1 CJAF CNc1cc(Cl)ccc1-c1nc2ccc(Cl)cc2[nH]1 587067137 OYPQZSOYSQFRCE-UHFFFAOYSA-N 292.169 4.578 0 1 CJAF Cc1c(F)cc(-c2nc3cc(Cl)cc(C)c3[nH]2)cc1F 587133247 QNWMCGNYLAAXHN-UHFFFAOYSA-N 292.716 4.778 0 1 CJAF Cc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528146 YKPQJIARFXZIKM-LJQANCHMSA-N 292.378 4.580 0 1 CJAF C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C)[C@@H]1CCC2=O 2356747706 RJWNCDOWHNLVPF-JAOLZEGWSA-N 272.432 4.764 0 1 CJAF CCCCCCc1ccc2c(c1)Cc1ccccc1[C@@H]2CN 13536439 WJPJNUGOFZCYAX-NRFANRHFSA-N 293.454 4.804 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C[C@@H](O)[C@@]4(C)C[C@H]4[C@@H]3[C@@H]12 38295612 JXDKJHNZVVRXON-ROJCJYFNSA-N 290.491 4.882 0 1 CJAF C[C@@]1(c2ccccc2)CCc2nc3cccc4c3c(c2C1)CC4 587216088 ZBQMRMDFKGYCNH-JOCHJYFZSA-N 299.417 4.780 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cccc(C(F)(F)F)c2[nH]1 587966364 DNSFVDCTBJWJFB-NXEZZACHSA-N 280.293 4.651 0 1 CJAF CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 209981964 JFBFPWNSVBIAPZ-SCNSOLTMSA-N 288.475 4.946 0 3 CJAF CC/C=C/[C@H](CC)C[C@]1(C)C=C(CC)/C(=C/C(=O)OC)O1 14714429 AZOIPHHKXZQWIE-YREDLYEQSA-N 292.419 4.551 0 1 CJAF CC1=Nc2ccccc2C[C@@H](c2ccccc2Cl)N1C 100887308 OIUJINDZQFYCBQ-KRWDZBQOSA-N 284.790 4.619 0 1 CJAF CCc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1 163977392 YLNSXBBPUMWCAE-BQYQJAHWSA-N 276.788 4.860 0 1 CJAF Cc1sc2ccccc2c1[C@H]1N=CNc2cc(F)ccc21 218966666 JHXYTCXLGTYITF-KRWDZBQOSA-N 296.370 4.892 0 1 CJAF CCCC/C=C/c1nc2cc(Cl)cc(F)c2[nH]1 587966060 RNCDBRSVSDWTCE-AATRIKPKSA-N 252.720 4.559 0 1 CJAF C[C@H](N)C1(c2ccc(-c3ccccc3)cc2)CCCCC1 66112425 CELRKOSFIVSEBS-INIZCTEOSA-N 279.427 4.903 0 1 CJAF O=C(CCCCCCC1CCCCC1)N1CCCC1 1857574417 GIPNZNCWTVCKSF-UHFFFAOYSA-N 265.441 4.530 0 1 CJAF CC1(C)CCC[C@]2(C)[C@H]3CCC(=CC(=O)O)C=C3CC[C@H]12 2356625554 PXYGDTSYXNAVPM-FRQCXROJSA-N 288.431 4.960 0 1 CJAF Cc1cccc(NCCC2(c3ccccc3)CCOCC2)c1 72112489 AFLFALWKVGMABW-UHFFFAOYSA-N 295.426 4.545 0 1 CJAF C[C@@H](N=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 169693865 HFGJTGFRDGRPSJ-SNVBAGLBSA-N 263.381 4.815 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3nc(Cl)ccc3[nH]2)cc1 586881880 PIQUQZHRPFWBNY-UHFFFAOYSA-N 299.805 4.966 0 1 CJAF C=Cc1ccc(-c2nc3c(C)c(Cl)ccc3[nH]2)cc1 586882025 RGVFOIRWNGGFIH-UHFFFAOYSA-N 268.747 4.835 0 1 CJAF CCc1c(C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099585 NSFGXNSMTCUJIL-UHFFFAOYSA-N 287.362 4.625 0 1 CJAF Cc1cc(F)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1 587114116 VZNDNCLPTCBTHV-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF CC1(C)CCC(Cc2nc3ccc(Cl)cc3[nH]2)CC1 587960877 CKFZLTIVGUFTOO-UHFFFAOYSA-N 276.811 4.975 0 1 CJAF CCc1ccccc1Nc1c(N)sc2ccccc12 1857536198 MBAGOXQKJQFSEO-UHFFFAOYSA-N 268.385 4.790 0 1 CJAF Fc1ccc(-c2ccc3c(c2)CC[C@H]3c2ccncc2)cc1 40972448 PTEZOPVEPNOBKC-IBGZPJMESA-N 289.353 4.966 0 1 CJAF Cc1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1 95579438 ZMMOEXJHLRBWGG-UHFFFAOYSA-N 284.362 4.977 0 1 CJAF C(=C\c1nc2cc3ccccc3cc2[nH]1)\c1ccsc1 587025847 OORNHFYIAQXYTM-WAYWQWQTSA-N 276.364 4.948 0 1 CJAF C[C@H]1C[C@H](C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587525395 PAXZPQPDSUJURH-CKNLXJGOSA-N 298.426 4.726 0 1 CJAF C[C@]1(c2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534611 DBJPOFBGZMKEJJ-GOSISDBHSA-N 298.407 4.508 0 1 CJAF O=C(O)c1ccc2c(C3CCCC3)c(-c3ccoc3)[nH]c2c1 3612396 BLBBWYDVOZQBRR-UHFFFAOYSA-N 295.338 4.784 0 1 CJAF C[C@@H]1CC[C@@H](Nc2nc3ccccc3[nH]2)c2ccccc21 35905363 AFQJPONMXLXQKC-IUODEOHRSA-N 277.371 4.613 0 1 CJAF CCCc1cc(-c2nc(-c3cccc(O)c3)cs2)ccn1 72181904 HFSRZCFVFOUVKU-UHFFFAOYSA-N 296.395 4.530 0 1 CJAF Clc1cc(Br)c2[nH]c(C=C3CCC3)nc2c1 587965768 XCVWJFIHMYPERA-UHFFFAOYSA-N 297.583 4.546 0 1 CJAF COc1ccc2c(c1)[C@]1(C=C(C)C[C@@H](C)C1)N(C(C)C)CC2 962046508 RFRZGUUSMXAGTG-OXQOHEQNSA-N 299.458 4.533 0 1 CJAF c1ccc([C@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587214693 DHHGLZDVLBEKPU-INIZCTEOSA-N 285.390 4.606 0 1 CJAF CCCC[C@H](CCOC(=O)CC[C@H]1CC=CCC1)COC 2356787001 BEBQWZBODPCAIK-DLBZAZTESA-N 296.451 4.509 0 1 CJAF CNCC[C@H](Oc1cccc2ccccc12)c1ccccc1 13588057 IUSCPVMMEKQANO-IBGZPJMESA-N 291.394 4.569 0 1 CJAF CC/C=C\C/C=C/C/C=C\CCCCCC(=O)O 95909096 KBGYPXOSNDMZRV-PCMISOECSA-N 250.382 4.880 0 1 CJAF Cc1ccc2c3c(c4c(nc13)[C@@H](C)CC4)-c1ccccc1C2=O 587100835 PIFWRLMVAFCSSZ-NSHDSACASA-N 299.373 4.804 0 1 CJAF CCc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587162696 YEKGYVFYWKHGAP-HUUCEWRRSA-N 280.346 4.536 0 1 CJAF Cc1c(-c2cccc(F)c2F)nc2cccc3c2c1CC3 587210310 NUWQYDSJYCFJLH-UHFFFAOYSA-N 281.305 4.587 0 1 CJAF Cc1cccc2c1[C@H](C)c1c-2nc2cccc3c2c1CC3 587215240 KBDZHDYMZSZVBB-LBPRGKRZSA-N 271.363 4.774 0 1 CJAF CSc1ccccc1Cc1cc2c3c(cccc3n1)CC2 587216907 QGHNBAOOKHGNIF-UHFFFAOYSA-N 291.419 4.646 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CC[C@H](C1CC1)C2 963235491 WSWJEKFURAWSNU-BPAFIMBUSA-N 283.459 4.749 0 1 CJAF CC/C=C\C[C@H]1O[C@H]1C/C=C/CCCCCCCC(=O)O 13550174 BKKGUKSHPCTUGE-LVQDURQUSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CCCCOc1ccc2c3ccnc(C)c3n(CC)c2c1 95596531 LFRZJCLSYGWKAZ-UHFFFAOYSA-N 282.387 4.697 0 1 CJAF O=C(Nc1ccc(C2CCCCC2)cc1)c1ccccc1O 473083285 NUGOFZWZYNPYLM-UHFFFAOYSA-N 295.382 4.692 0 1 CJAF CCc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587151797 IVGCIKLFCNMASB-QWHCGFSZSA-N 298.336 4.675 0 1 CJAF Clc1ccc([C@H]2CN3CCC[C@@H]3c3ccccc32)cc1 6117517 NYIDPSGGLMYASF-QZTJIDSGSA-N 283.802 4.622 0 1 CJAF CC(C)(C)C1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2 13799801 ZPNRSRRALAAVRY-OLZOCXBDSA-N 292.426 4.839 0 1 CJAF COc1cc2c(cc1C)C(=O)C[C@@H]1C(=C2)CCCC1(C)C 15214587 RGZDNFGDHPPFAU-MRXNPFEDSA-N 284.399 4.800 0 1 CJAF COc1ccc2oc3cc4c(cc3c2c1)OC(C)(C)C=C4 66259466 ORFSHMKJOJNRFO-UHFFFAOYSA-N 280.323 4.779 0 1 CJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(N)=O 149195916 FIJVZJYIESICMN-XGGJEREUSA-N 295.492 4.624 0 1 CJAF CC(C)(C)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520649 BACXWBBTWBBLBX-LJQANCHMSA-N 286.415 4.726 0 1 CJAF C[C@H]1CC(C)(C)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522153 FGHVBSLTJSQLBB-RNODOKPDSA-N 298.426 4.726 0 1 CJAF CC[C@H](C)c1nc(-c2ccc(F)c(F)c2)cs1 587922137 IXKJSEJNUMHZQY-QMMMGPOBSA-N 253.317 4.602 0 1 CJAF CCC[C@H](c1nc2ccc3c(c2[nH]1)CCCC3)C(C)C 587957078 ZVBVIOVENALEEU-AWEZNQCLSA-N 270.420 4.981 0 1 CJAF C[C@@H]1CCCN(CCCCCOc2ccc(Cl)cc2)C1 653794492 GPTIYOZHRGPQPV-OAHLLOKOSA-N 295.854 4.621 0 1 CJAF Cc1sc2c(c1C)CCN[C@@]2(C)CCC1CCCC1 963019690 IFENMEMTDSNGRC-KRWDZBQOSA-N 277.477 4.696 0 1 CJAF CN1CCC[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1 13862725 JRFXDRYERZNJFJ-MRXNPFEDSA-N 290.410 4.644 0 1 CJAF in-vivo CCCCCC[C@@H](CCCCCCCC(=O)O)OC 14502376 QWMAMXJYEIAKRF-HNNXBMFYSA-N 272.429 4.787 0 1 CJAF CNc1ccc(-c2nc3cc(F)ccc3s2)cc1Cl 35273895 KVOBBCMJITWCDS-UHFFFAOYSA-N 292.766 4.798 0 1 CJAF Cc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2 49013869 VTPKJNUESARTJM-VDGAXYAQSA-N 293.410 4.938 0 1 CJAF C[C@H]1COCC2=C1[C@H]1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2 59778731 WORODHPCRUJQIA-HAHWVIBASA-N 274.448 4.822 0 1 CJAF in-vitro CCCCN(CC)Cc1coc(-c2ccccc2Cl)n1 64399704 IOGNHQPFSTWHLI-UHFFFAOYSA-N 292.810 4.617 0 1 CJAF Cc1c(F)ccc2nc(-c3csc4ccc(O)cc34)[nH]c12 587032375 IRNNBMQQBQJZNH-UHFFFAOYSA-N 298.342 4.598 0 1 CJAF O=C(c1ccc(F)c(F)c1)c1coc2ccc(Cl)cc12 587278364 KQFZBSDUPQBFES-UHFFFAOYSA-N 292.668 4.595 0 1 CJAF CCO[C@@H]1c2c(C)coc2CC2=CCC[C@@H](C)[C@]21C 2356411275 KIUSAAKRMLAFOW-CSMYWGQOSA-N 260.377 4.584 0 1 CJAF CC=Cc1ccc2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 2356569260 VWIMGMRQHOVREC-BUXKBTBVSA-N 294.350 4.686 0 1 CJAF COC(CC[C@H](C)c1cc2occ(C)c2cc1C)OC 2356673839 WDXBWIUZRQRAPT-NSHDSACASA-N 276.376 4.552 0 1 CJAF c1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1 6116794 KTNZDKBUNJCAGR-UHFFFAOYSA-N 259.352 4.768 0 1 CJAF CC(C)c1cc(C(=O)c2ccccc2)cc(C(C)C)c1O 13779580 RCAFIHRSMRKZLG-UHFFFAOYSA-N 282.383 4.870 0 1 CJAF CN(C/C=C/c1ccccc1)CC1=CCCc2ccccc21 28249016 MLBHRSSFEPCYTK-DHZHZOJOSA-N 289.422 4.661 0 1 CJAF CC(C)=CCc1cccc2c1O[C@@H](c1ccccc1)CC2=O 103292569 MBGNZLGXZSBWOJ-LJQANCHMSA-N 292.378 4.902 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CC[C@@H](C1CC1)C2 963235510 WSWJEKFURAWSNU-ZTNFWEORSA-N 283.459 4.749 0 1 CJAF O=C(CN1[CH]C=Cc2c1ccc1ccccc21)c1ccccc1 2356823564 WZGHDUPHFHHKTQ-UHFFFAOYSA-N 298.365 4.718 0 1 CJAF CC/C=C\C[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O 13550169 BKKGUKSHPCTUGE-XNWHHTTESA-N 294.435 4.872 0 1 CJAF endogenous,in-man Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1 13645009 YHEHVRSGKUYDON-UHFFFAOYSA-N 270.715 4.571 0 1 CJAF in-vivo COC(=O)C1=C(c2ccc3ccccc3c2)C[C@H]2CC[C@@H]1C2 26817677 IAFRIOJGEFDYRR-SUMWQHHRSA-N 292.378 4.586 0 1 CJAF CCCCCCc1ccc([C@H](CN)c2ccccc2)cc1 40829388 YLFILDZOXRWMEO-HXUWFJFHSA-N 281.443 4.900 0 1 CJAF in-vitro CC(=O)c1ccc2[nH]c3ccc4c(c3c2c1)C=CC(C)(C)O4 238749644 KGSIEHHCVVSUOW-UHFFFAOYSA-N 291.350 4.708 0 1 CJAF CCCCC/C=C\C/C=C\C[C@@H]1O[C@H]1CCCCC(=O)O 34961773 OZPPQSOXVISEGQ-XJBCWWDXSA-N 294.435 4.872 0 1 CJAF CN(C)CC(C)(C)CCc1ccc(C(C)(C)C)cc1 49046165 WFBKEULDNSZTAS-UHFFFAOYSA-N 261.453 4.505 0 1 CJAF Cc1ccccc1Nc1ncnc2c1sc1ccccc12 95579489 HHRHWVWSNLJVDO-UHFFFAOYSA-N 291.379 4.897 0 1 CJAF Cc1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1 299837735 PIVCQZZGULDGRU-UHFFFAOYSA-N 285.350 4.600 0 1 CJAF Fc1ccc2[nH]c(-c3cc4c5c(cccc5n3)CC4)cc2c1 587212328 FZMMKGIGIYORQB-UHFFFAOYSA-N 288.325 4.621 0 1 CJAF CCC[C@@H](c1nc2ccc3c(c2[nH]1)CCCC3)C(C)C 587957079 ZVBVIOVENALEEU-CQSZACIVSA-N 270.420 4.981 0 1 CJAF CC/C(=C/c1nc2c(C)nc(C)cc2[nH]1)c1ccc(C)cc1 587966480 IAQJZZTWXGHJTQ-PTNGSMBKSA-N 291.398 4.834 0 1 CJAF Cc1cnc2[nH]c(/C=C/c3cccc4ccccc34)nc2c1 587968271 MHBNOXAGAAJTAJ-MDZDMXLPSA-N 285.350 4.590 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCC[C@H](O)CC[C@@H]12 2356403460 JWVXQLHHAALCNH-RTYCURFASA-N 294.479 4.549 0 1 CJAF O=C(CCCCCCc1ccccc1)c1nccs1 40877273 BBVVJTRLCDWSMU-UHFFFAOYSA-N 273.401 4.519 0 1 CJAF in-vivo CC(=O)O[C@H]1/C=C/C(C)(C)C/C=C(\C)CC/C=C/1C 101518124 XPXNFGPYKOTDBB-CEFFTKDGSA-N 262.393 4.577 0 1 CJAF C(=C(\c1ccccc1)c1cccnc1)\c1ccccc1 103180829 FUHUZWLONYPTMT-XMHGGMMESA-N 257.336 4.671 0 1 CJAF CN(C)c1ccc(/C=C/c2c(Cl)cccc2Cl)nc1 299834950 WKXOPMWOBDYSHY-VQHVLOKHSA-N 293.197 4.625 0 1 CJAF FC(F)(F)c1cccc2nc(C3(F)CCCCC3)[nH]c12 587131776 SXOMPVLMMOQTMJ-UHFFFAOYSA-N 286.272 4.711 0 1 CJAF Cc1ccc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc2c1 587250873 QWXFXQYOUZPZEW-UHFFFAOYSA-N 299.377 4.788 0 1 CJAF CCc1c(-c2ccsc2)nc2cccc3c2c1CC3 587361592 WODZIAGOCLOSHJ-UHFFFAOYSA-N 265.381 4.624 0 1 CJAF CC=Cc1ccc2c(c1)[C@H](C)[C@H](c1ccc3c(c1)OCO3)O2 2356569262 VWIMGMRQHOVREC-HXPMCKFVSA-N 294.350 4.686 0 1 CJAF Cc1ccc([C@]2(C)CC/C(=C\Br)[C@@H]2C)c(O)c1 39204726 NMLVDTALIABULP-QBAKGOIMSA-N 295.220 4.667 0 1 CJAF CC[C@H](N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1 66076341 JKRXUDRMEIXFBV-AWEZNQCLSA-N 286.246 4.933 0 1 CJAF Cc1cccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12 587109034 GLUDIQJEERDUJZ-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF c1ccc([C@H]2CCCc3c2nc2cccc4c2c3CC4)cc1 587214677 CYHBYOJCXBXLJX-MRXNPFEDSA-N 285.390 4.802 0 1 CJAF Nc1cc(Cl)c(-c2nc3ccccc3s2)c(Cl)c1 26994475 CGCGTUDIRKDXBS-UHFFFAOYSA-N 295.194 4.852 0 1 CJAF Fc1ccc(Nc2nc3c(s2)Cc2ccccc2-3)cc1 103228324 LZBVUJZVPGPZDJ-UHFFFAOYSA-N 282.343 4.597 0 1 CJAF C=CCCCCCCCCc1nc(-c2ccccc2)n[nH]1 146316514 XSQWGBYVIURZBO-UHFFFAOYSA-N 283.419 4.931 0 1 CJAF Clc1ccsc1-c1cc2c3c(cccc3n1)CC2 587217369 VLNULYNLTQXKNB-UHFFFAOYSA-N 271.772 4.715 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](C)(C(CC)CC)CC2=O 587479387 DDWLPKCYGRUHKL-GOSISDBHSA-N 290.403 4.505 0 1 CJAF C[C@@H]1[C@@H]2C[C@H](C[C@H]1NCc1cc(C3CC3)cs1)C2(C)C 1857745051 ALBLVXQEPZUEFB-QQDQCYIDSA-N 289.488 4.786 0 1 CJAF CCCC/C=C/[C@H](NC(=O)C(C)(C)C)c1ccccc1 5977929 KCTBFCFWJGDMGN-UKYUDJEDSA-N 273.420 4.636 0 1 CJAF CCCCCC(=O)CCCCCCc1ccc(O)c(C)n1 49048033 PNDONWACGNWBOR-UHFFFAOYSA-N 291.435 4.738 0 1 CJAF biogenic,in-vitro CC(=O)CC/C=C(\C)CCC/C(C)=C/[C@@H](O)CC(C)C 53276474 SKAGYYFYOGJRJI-QPLWOIQGSA-N 280.452 4.826 0 1 CJAF CCCCC[C@@H](O)CCCCCCc1ccc(O)c(C)n1 84614795 CNMGUUSUCOHURV-QGZVFWFLSA-N 293.451 4.530 0 1 CJAF Cc1cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2cc1C 587087672 NFNVFOGGAWBDLJ-UHFFFAOYSA-N 295.773 4.981 0 1 CJAF COc1cccc([C@H](C)Cc2nc3cc(C)c(C)cc3[nH]2)c1 587932368 TXMSONODTNLRIH-CQSZACIVSA-N 294.398 4.535 0 1 CJAF Cc1ccc(C(C)C)c(OC(=O)NCC2CCCCC2)c1 1772582331 DMBUGRDCMNPOIM-UHFFFAOYSA-N 289.419 4.787 0 1 CJAF CCCC[C@@H](C)C[C@@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356655494 HTKSPKWIEZBJMH-KDOFPFPSSA-N 294.435 4.775 0 1 CJAF C/C(=C\C=C\[C@H](C)C[C@@H](C)CCCC(C)C)CO 59724894 LLOCFLMXYHTSSX-LBKGZKSLSA-N 252.442 4.970 0 1 CJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@H]1C3 100783724 IHJJAWCMANQSDZ-VFFRTQISSA-N 298.426 4.748 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3ccncc3)c(C(C)=O)c2c1 587643256 BZYABOLLAJTZHM-LBPRGKRZSA-N 292.382 4.946 0 1 CJAF Cc1c(F)ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951475 MBCOCYYKOZBNFW-UHFFFAOYSA-N 296.345 4.609 0 1 CJAF CC[C@H](C)c1nc2cccc(OCc3ccccc3)c2[nH]1 587954683 AVCMQNIWLYTNPH-ZDUSSCGKSA-N 280.371 4.655 0 1 CJAF CC=Cc1ccc2c(c1)[C@@H](C)[C@@H](c1ccc(O)cc1)O2 2356558638 GXJSAHXNLJFDPO-XIKOKIGWSA-N 266.340 4.663 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)CCC)CC2=O 587489262 NZWKURKJEBYWTG-SGTLLEGYSA-N 290.403 4.505 0 1 CJAF Cc1ccc(-c2cccc3c2[nH]c2ccccc23)c(N)c1 1244394509 BQKZGAZENAKLIT-UHFFFAOYSA-N 272.351 4.879 0 1 CJAF CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1 8536321 RKTINGRJURYERF-UHFFFAOYSA-N 295.361 4.575 0 1 CJAF COc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1 40976489 YEHPQYGKQIAHAV-UHFFFAOYSA-N 299.373 4.745 0 1 CJAF CCCCc1ccc(-c2nc(C)c(C(C)=O)s2)cc1 72170699 PZLAEDBOESDYLQ-UHFFFAOYSA-N 273.401 4.664 0 1 CJAF COc1ccc2cc(-c3ccc(OC)c(OC)c3)ccc2c1 80341494 FHJQOCLAIITXLM-UHFFFAOYSA-N 294.350 4.533 0 1 CJAF CCCC1(c2nc3ccc4nc(C)ccc4c3[nH]2)CCC1 586877624 HPQHKJHLBMDQOS-UHFFFAOYSA-N 279.387 4.641 0 1 CJAF CCCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206184 KPWSJCSLWRRNML-UHFFFAOYSA-N 287.362 4.789 0 1 CJAF CC/C=C\Cc1cnc2cccc3c2c1-c1ccccc1C3=O 587206475 DTIPIFMDOQGSRY-ARJAWSKDSA-N 299.373 4.955 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(S)c2c1 587641661 OBRHYQIHALVVDW-SSDOTTSWSA-N 273.323 4.989 0 1 CJAF Cc1ccnc2c1CCNC21CCC(C2CCCCC2)CC1 963078003 VVTZPMNZCXFBKN-UHFFFAOYSA-N 298.474 4.502 0 1 CJAF C(=C/[C@@H]1CCCN(CCc2ccccc2)C1)\c1ccccc1 29310508 YKCREYMJRACNJN-ARKBFRDHSA-N 291.438 4.655 0 1 CJAF CC(C)CNc1cc(-c2ccc(C(C)(C)C)cc2)ncn1 82160752 ZPXDJNOBXDKQOV-UHFFFAOYSA-N 283.419 4.509 0 1 CJAF [18F]CCc1ccc(C2(N3CCCCC3)CCCCC2)s1 102086594 ZUIRYVYVFKXNLE-SQZVAGKESA-N 294.470 4.905 0 1 CJAF CC(C)c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144700386 KQBRMTMGQNAJTQ-MRXNPFEDSA-N 292.300 4.589 0 1 CJAF CC[C@H](C)CCCCCCCCCCC[C@H](O)CO 238731058 CJMIEWKHFLKICK-IRXDYDNUSA-N 272.473 4.677 0 1 CJAF Clc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586883284 AKHJTGKCDUZPCL-KDOFPFPSSA-N 294.785 4.588 0 1 CJAF c1ccc2sc(-c3cc4c5c(cccc5n3)CC4)nc2c1 587361665 YGAPSSBPNBTENJ-UHFFFAOYSA-N 288.375 4.610 0 1 CJAF CCCCC=CC=CC=C[C@@H]1CCC[C@H]2CCCN12 2356634428 HHSHBHKVPWFDMS-MSOLQXFVSA-N 259.437 4.862 0 1 CJAF Fc1ccc(-c2ccc3c(c2)CC[C@H]3c2cccnc2)cc1 40429279 YTOSVNJINOPENX-FQEVSTJZSA-N 289.353 4.966 0 1 CJAF O=c1c(/C=C/C=C/c2ccccc2)coc2ccccc12 64485617 DOCYLLQEWWDCRT-ZVSIBQGLSA-N 274.319 4.520 0 1 CJAF O=C1C[C@@H](c2ccc(-c3ccoc3)cc2)Nc2ccccc21 73240524 YEWOKGUICZQYKE-SFHVURJKSA-N 289.334 4.686 0 1 CJAF C(=C/c1nc2cc3ccccc3cc2[nH]1)\c1ccccc1 299872030 ZSYQWDCUPHYTDS-ZHACJKMWSA-N 270.335 4.887 0 1 CJAF Cc1cc(F)c2[nH]c(-c3coc4cc(F)ccc34)nc2c1 587175818 WSAYXBWTOAZINE-UHFFFAOYSA-N 284.265 4.563 0 1 CJAF Cc1cscc1C(=O)c1coc2ccc(Cl)cc12 587279456 VBYNUFLDEXUNCP-UHFFFAOYSA-N 276.744 4.687 0 1 CJAF CC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632447 CBJQZMKYPAPZMH-UHFFFAOYSA-N 287.721 4.830 0 1 CJAF CCc1cc(C)c(CCCCCCCCC(=O)O)o1 2356785382 ADIRVMCUOUZFJH-UHFFFAOYSA-N 266.381 4.508 0 1 CJAF Clc1ccc([C@H]2CCCN3CCCC[C@H]23)cc1Cl 28645407 ULFGSFGZNPXTPY-IUODEOHRSA-N 284.230 4.725 0 1 CJAF C[C@@H]1CC[C@@H]2CC3=C(C(=O)O)CC[C@@]31[C@]2(C)C1CCCC1 85549168 YQXNSCBCKDVMTC-VOQHCJDSSA-N 288.431 4.794 0 1 CJAF biogenic,in-vitro Clc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586885012 STTYDAKQCHAOTI-BTIUKSQHSA-N 286.806 4.684 0 1 CJAF Cc1c(F)cc(-c2nc3ccc(Cl)c(C)c3[nH]2)cc1F 587133066 PCYUHUMKWPBMNX-UHFFFAOYSA-N 292.716 4.778 0 1 CJAF Clc1c2cccccc-2c(Cl)c1-c1cncnc1 653706353 WOUWBMBHUWZUNI-UHFFFAOYSA-N 275.138 4.555 0 1 CJAF CC(C)=CCc1c(O)ccc2[nH]c3cc(O)c(C)cc3c12 15261712 BSVSEIFLTGZOTG-UHFFFAOYSA-N 281.355 4.549 0 1 CJAF Clc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@@H]21 29234037 WSCXBXLVTABYHD-RDJZCZTQSA-N 283.802 4.622 0 1 CJAF C[C@H](C[C@@H]1CCCCN1C)C[C@@H](C)c1ccccc1 53683354 UEEAJOUBQAEABH-JZXOWHBKSA-N 259.437 4.691 0 1 CJAF in-vivo Cc1c(C)c2c(c(C)c1O)S[C@@H](c1ccccc1)O2 29314803 QROPDCLKJIEQMI-INIZCTEOSA-N 272.369 4.501 0 1 CJAF CCCCC[C@@H](C)NCc1coc(-c2ccc(C)cc2)n1 72186374 NRFCEJJSDAYGRW-OAHLLOKOSA-N 286.419 4.708 0 1 CJAF Fc1ccc(Nc2ccc(F)c3ccccc23)cc1 95555525 OHBUXXYCMFNBOJ-UHFFFAOYSA-N 255.267 4.862 0 1 CJAF Cc1ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2c1 587034658 XHCPRNZYODRITN-JTQLQIEISA-N 282.412 4.725 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(C)[nH]c(C)c1C 963258603 PFILEHPAEXOOJE-ZUOKHONESA-N 296.458 4.686 0 1 CJAF C[C@@]12C=CC[C@H]1[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 12501293 KRVXMNNRSSQZJP-QAZMUZRASA-N 274.448 4.556 0 1 CJAF C[C@H](SCc1ccccc1)c1nc2ccc(F)cc2[nH]1 586963850 QVJIDVUJVKVBHJ-NSHDSACASA-N 286.375 4.696 0 1 CJAF Cc1nc2cccc3c2c(c1Cc1ccc(F)c(F)c1)CC3 587210710 WJFWXLJIHZVSTF-UHFFFAOYSA-N 295.332 4.511 0 1 CJAF Cc1cc2c(Nc3ccc(F)cc3Cl)ncnc2s1 224070 WYAKDDNTCWMBFJ-UHFFFAOYSA-N 293.754 4.536 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2 1663056 QTPHSDHUHXUYFE-NWDGAFQWSA-N 298.817 4.857 0 1 CJAF in-vivo CCCn1c2c(c3ccccc31)CCC[C@]2(C)CCN(C)C 2032837 ADAIQBSOMRLNJK-HXUWFJFHSA-N 298.474 4.597 0 1 CJAF CCn1c2ccccc2c2cc(-c3nc(C)c(C)[nH]3)ccc21 3820673 QEAFDAIQRSTVCT-UHFFFAOYSA-N 289.382 4.821 0 1 CJAF C[C@]1(c2ccccc2)CC(CCCc2ccccc2)=NO1 36461372 ZNPHJIGBWKXMGP-LJQANCHMSA-N 279.383 4.701 0 1 CJAF C=Cc1ccc(-c2nc3c(Br)cccc3[nH]2)cc1 586881560 NICGWOKOSPRJMT-UHFFFAOYSA-N 299.171 4.635 0 1 CJAF c1ccc(C[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1 587955833 QNSUAPAVHUZVFG-SFHVURJKSA-N 298.389 4.938 0 1 CJAF CCCC=C[C@H](O)C=CC=CCCCCCCCC(=O)O 2356317505 XLQJTUVHYOEDEB-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF C[C@H](CN)CCCCCCCCCCc1cccnc1 14613996 QYXCWYZMUHQCCD-KRWDZBQOSA-N 276.468 4.730 0 1 CJAF CCCCNc1nccc2c1c1ccccc1n2C(C)C 40828978 HFJFQBRRSDQZCJ-UHFFFAOYSA-N 281.403 4.982 0 1 CJAF C=C=CCC[C@H]1CC[C@H]2[C@H](C/C=C/C=C)CCC[C@H]2N1 238770706 UDGKXWRDQVIFJM-HSYOXTFZSA-N 271.448 4.777 0 1 CJAF C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 299848965 YJDYCULVYZDESB-JLZSVDHQSA-N 274.448 4.988 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc12 587151450 HXBUHPLOFFNKQG-QWHCGFSZSA-N 298.336 4.729 0 1 CJAF CC(C)Oc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587211727 KBTKENDDDUNCLK-UHFFFAOYSA-N 289.378 4.788 0 1 CJAF Cc1ccc(Cc2nc3cccc4c3c(c2C)CC4)cc1 587214273 QRINPXDEGOMUJC-UHFFFAOYSA-N 273.379 4.541 0 1 CJAF c1ccc(C[C@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1 587955832 QNSUAPAVHUZVFG-GOSISDBHSA-N 298.389 4.938 0 1 CJAF Clc1cc(Br)cc2nc(C=C3CCC3)[nH]c12 587964709 GUXFMEGESBPJJH-UHFFFAOYSA-N 297.583 4.546 0 1 CJAF C[C@H](CO)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@@]21C 2356329495 GGZQEZGFAGIZCJ-WNYOCNMUSA-N 286.459 4.813 0 1 CJAF COc1ccc2[nH]cc([C@H](C)c3c[nH]c4ccccc34)c2c1 203463610 AETMRMVPUWWNCU-GFCCVEGCSA-N 290.366 4.810 0 3 CJAF Cc1ccc(C(C)C)c(OC(=O)Nc2ccccc2)c1 1672198 PDHPDCFLYCZWRS-UHFFFAOYSA-N 269.344 4.729 0 1 CJAF biogenic C[C@@H](c1cccc2ccccc12)n1nc2ccccc2c1O 13820698 GYVARTNSXFDAMO-ZDUSSCGKSA-N 288.350 4.504 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1NC(=O)OC(C)(C)C 587627038 MDNAHMHRLTYDDI-UHFFFAOYSA-N 294.782 4.785 0 1 CJAF Cc1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1 45245855 IQXQUXAACBOTRO-UHFFFAOYSA-N 250.341 4.526 0 1 CJAF in-vivo C[C@]12CCC[C@H]1[C@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 255230699 LYFPAZBMEUSVNA-BDPHEOEISA-N 274.448 4.700 0 1 CJAF CC(C)C[C@@H](C)Cc1cc2c3c(cccc3n1)CC2 587214810 ZGXZRJLRNYFWRL-CYBMUJFWSA-N 253.389 4.558 0 1 CJAF O=C1C[C@@H](C2CCCCCC2)Oc2c1ccc1c2CCCC1 587520894 BBZQDJUKWYQYLP-IBGZPJMESA-N 298.426 4.870 0 1 CJAF CCC=CCC=CCC[C@@H](O)CCCCCCCC(=O)O 2356691076 XARXRMIAOTVTEH-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF COc1ccc(/C=C\c2ccc(C)c(C)c2)cc1F 13607892 ALTBQLFTBMFPSU-SREVYHEPSA-N 256.320 4.622 0 1 CJAF N[C@H]1CC(c2ccccc2)=CC[C@@H]1c1ccccc1Cl 14950352 XJEZQQZKQBCUQB-AEFFLSMTSA-N 283.802 4.628 0 1 CJAF CN1[C@H]2CC[C@@H]1C=C(C1c3ccccc3-c3ccccc31)C2 28567294 OAASRUWEEIXAQF-CVEARBPZSA-N 287.406 4.592 0 1 CJAF Clc1cccc(C2=N[C@@H](c3ccccc3)CO2)c1Cl 40566118 RLNBJERWMXEGJP-CYBMUJFWSA-N 292.165 4.512 0 1 CJAF Clc1cccc(-c2ccc(Cl)cc2[C@H]2CCNC2)c1 96175955 KMOGJVNCLXUDAA-LBPRGKRZSA-N 292.209 4.737 0 1 CJAF COc1cccc(-c2ccc(-c3ccccc3)o2)c1 136936890 MKCHCBNKIKQUQS-UHFFFAOYSA-N 250.297 4.622 0 1 CJAF Fc1cccc(Cl)c1-c1cc2c3c(cccc3n1)CC2 587210660 UWFFNCXWYUDRGZ-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF Cc1cc([C@H]2[C@@H](c3ccccc3)C[C@H]3CC[C@H]2S3)on1 101388865 FXYSWUQDXHEYNK-MUIFIZLQSA-N 285.412 4.518 0 1 CJAF CCOC[C@@]1(c2ccc(Cl)c(Cl)c2)[C@H]2CCC[C@H]21 101635404 PQMJWYCYCSXLGZ-JYAVWHMHSA-N 285.214 4.698 0 1 CJAF CCC[C@H](CCC[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 253667060 KHMQKUPBKNZCAL-NXOAAHMSSA-N 280.452 4.961 0 1 CJAF CCCOc1cccc(Cc2nc3cc(C)cc(C)c3[nH]2)c1 587779301 YUNLJHVWXGCLHR-UHFFFAOYSA-N 294.398 4.559 0 1 CJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(C)C 587859339 DZJBFWLCYATRED-UHFFFAOYSA-N 299.201 4.837 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@]23C)[C@@H]1C 2356671359 XABYPRBWQNEUHH-NNCCGUNWSA-N 288.475 4.968 0 1 CJAF CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO 40845673 BCMCYUUFPFCEKN-GVGVLJMYSA-N 278.436 4.747 0 1 CJAF Fc1cc(Cl)cc2[nH]c(-c3cc4c(s3)CCC4)nc12 587034357 SZTVQJIRIYDETN-UHFFFAOYSA-N 292.766 4.573 0 1 CJAF CN(C/C=C/c1cccc(F)c1)Cc1cccc2ccoc12 653894770 CNWGQBJBHBDBBG-GQCTYLIASA-N 295.357 4.717 0 1 CJAF CCCCn1c2ccccc2c2cc(C=O)nc(C(C)C)c21 1857759977 CREPXAATKOJWEP-UHFFFAOYSA-N 294.398 4.926 0 1 CJAF CCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 13832992 YXYDXPGFJJVNGD-QFBILLFUSA-N 289.463 4.572 0 1 CJAF CC(=O)c1cc2oc3ccccc3c2c2c1O[C@@H](C(C)C)C2 28873378 BRVHANAGRIMDPH-MRXNPFEDSA-N 294.350 4.748 0 1 CJAF FC(F)(F)c1ccc(Nc2noc3ccccc23)cc1 45300602 WXMGPLMLQJARMG-UHFFFAOYSA-N 278.233 4.590 0 1 CJAF Fc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F 58563870 KREPMUWCVWQPGH-UHFFFAOYSA-N 281.305 4.618 0 1 CJAF in-vivo CCc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1CC 586878633 HTRBFSJOWZIBLA-UHFFFAOYSA-N 286.325 4.633 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586885428 USFFGBCIJNNAON-XMDUPGNXSA-N 280.415 4.648 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cccc(OC)c2[nH]1 586903033 FUUVVGHIVZLLAE-UHFFFAOYSA-N 292.338 4.547 0 1 CJAF Cc1ccc(C)c(-c2cc3c4c(cccc4n2)CC3)c1 587213993 MTDLAQGICFYIJY-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF CC(=CCC[C@@H](C)O)CCC[C@H](C)CC(=O)CC(C)C 2356509909 GDRMRPKWVXLGBG-DLBZAZTESA-N 282.468 4.905 0 1 CJAF CC1=CC[C@](C)(c2cc(Br)c(C)cc2O)[C@H]1C 2356795990 MRNQHXNCMAXGEP-NHYWBVRUSA-N 295.220 4.707 0 1 CJAF COc1ccc2c(CCCN3CCC[C@@H](C)C3)cccc2c1 13678058 GSVCPRUKESOBNG-MRXNPFEDSA-N 297.442 4.513 0 1 CJAF Cc1cc(C)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1 586883531 KTOWFLDCCDJSRN-ZTENYAIWSA-N 280.415 4.648 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586890831 PLEHZPXDANKJNM-PXAZEXFGSA-N 256.393 4.764 0 1 CJAF COc1cccc2nc(/C=C(\C)CCC=C(C)C)[nH]c12 587969579 ZUAXBSYLRSYWDE-ACCUITESSA-N 270.376 4.721 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@H]2CCC[C@]1(C)CO 2356689041 WPOUKVDSMRPXGT-IPMKNSEASA-N 272.432 4.639 0 1 CJAF CC(C)(C)c1ccc(SCc2ccccn2)cc1 26291066 CKNKMCSTYIIBOL-UHFFFAOYSA-N 257.402 4.671 0 1 CJAF C(=C/[C@@H]1CCCN(Cc2ccccc2)C1)\c1ccccc1 29322591 XNGPUVPUZLDVPO-AIGDTVQASA-N 277.411 4.612 0 1 CJAF COc1ccc(-c2cccc(Cl)c2)c2c1C(C)=N[C@H](C)C2 64454456 OALJHNUDDSNUDT-LLVKDONJSA-N 299.801 4.769 0 1 CJAF Cc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C 586884146 OIUCOSGXCYZWII-XTDOFWJNSA-N 280.415 4.648 0 1 CJAF CCc1c(-c2ccc(C)s2)nc2cccc3c2c1CC3 587360326 MQKZZYHUHLTGGS-UHFFFAOYSA-N 279.408 4.933 0 1 CJAF CC(C)c1nc(-c2cc3c4c(cccc4n2)CC3)cs1 587361727 ZXKRKMTVJGFUBB-UHFFFAOYSA-N 280.396 4.580 0 1 CJAF C1=C(c2ccccc2)Oc2ccc3ccccc3c2C1 1857539599 NZEDCNCRJNMQNV-UHFFFAOYSA-N 258.320 4.816 0 1 CJAF Clc1ccc2nc(/C=C/C=C/c3ccccn3)oc2c1 1857578233 XEWAFKWJSKOHGO-OXAVVNGUSA-N 282.730 4.603 0 1 CJAF CC[C@@H]1[C@@H]2CCc3cc(C)ccc3[C@H]2CC[C@]1(C)C(=O)O 2356576176 PXDOPCUGMIBUMO-MTNOOBJLSA-N 286.415 4.552 0 1 CJAF CC(C)CCC[C@@H]1C[C@H]1CCCCCCC(=O)O 2356807869 YFZUZBDROXPBNQ-HUUCEWRRSA-N 254.414 4.874 0 1 CJAF Cc1cccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2C)c1 102885148 OCAZOEMBQJUTFQ-VQIMIIECSA-N 263.384 4.526 0 3 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3 14615090 JJFSSTSAIZSCOF-HSAPRAMBSA-N 274.448 4.988 0 1 CJAF Cc1ccccc1[C@H]1c2ccccc2[C@@H]2[C@H]1CCCN2C 27439365 XBVLZQCASBEHIB-SLFFLAALSA-N 277.411 4.523 0 1 CJAF Fc1ccccc1-c1ncoc1-c1ccc2ncsc2c1 29041793 DSSQMXXAMIDQCF-UHFFFAOYSA-N 296.326 4.757 0 1 CJAF CC/C=C\C/C=C\CC[C@H](O)CCCCCCCC(=O)O 238772276 XARXRMIAOTVTEH-NUSIUILESA-N 296.451 4.855 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1N1CCCC[C@H]1C 587632384 WBBNMECBDKVHFA-SECBINFHSA-N 280.774 4.648 0 1 CJAF C/C(=C/c1nc2ccc(Cl)nc2[nH]1)C1CCCCC1 587967091 GYPVNRIGYANHIG-KTKRTIGZSA-N 275.783 4.595 0 1 CJAF CCCC[C@H](CC)OC(=O)COc1ccc(Cl)cc1C 103287735 ICNSSSSHMLUWSB-AWEZNQCLSA-N 298.810 4.539 0 1 CJAF CCC/C=C\C/C=C/C/C=C/CCCCC(=O)O 238763552 SBEXLJDCZSJDLW-WMRYWWOBSA-N 250.382 4.880 0 1 CJAF CC(C)=CCC[C@H](C)CCOC(=O)Cc1ccc(C)cc1 299819609 ATRHMYBTXURSMN-INIZCTEOSA-N 288.431 4.853 0 1 CJAF Clc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2n1 586881245 ROWNMOJFTAWAJY-UHFFFAOYSA-N 283.762 4.546 0 1 CJAF Cc1cc2nc(CSCc3ccsc3)[nH]c2cc1C 587025236 FVQFLDDQUDJVEU-UHFFFAOYSA-N 288.441 4.675 0 1 CJAF SC1=NC[C@H](CC2CCCCC2)N1CC1CCCCC1 15952993 MKPLPAVHCPIJHN-INIZCTEOSA-N 294.508 4.507 0 3 CJAF CCC1=C(c2ccc(O)cc2)[C@H](CC)c2cc(O)ccc21 13555427 UITYJROEGAFMRK-MRXNPFEDSA-N 280.367 4.926 0 1 CJAF Cc1cc(C)cc(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1 13671324 SGDDIOOKXSUYPZ-UHFFFAOYSA-N 292.407 4.580 0 1 CJAF CC/C=C\CC[C@H](O)C/C=C\CCCCCCCC(=O)O 14494553 OKIDIWHWTIMACU-PRMNSHRPSA-N 296.451 4.855 0 1 CJAF CCn1c(-c2ccccc2)c(C)c2cc(OC)ccc21 103229029 OJDZERFQNJCMAE-UHFFFAOYSA-N 265.356 4.645 0 1 CJAF Cc1ccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c2ccccc12 142520092 KNFPLXZDADAUFR-RBZFPXEDSA-N 294.394 4.847 0 1 CJAF Clc1ccnc2cc(OCCCc3ccccc3)ccc12 221337776 FKKRUSFBRAEPDO-UHFFFAOYSA-N 297.785 4.900 0 1 CJAF C/C(=C/c1nc2cccc(C)c2[nH]1)C1CCCCC1 587966661 DHFQJVYZZLGNMM-QBFSEMIESA-N 254.377 4.855 0 1 CJAF CCCC[C@H](CC)COc1cc(C(N)=O)cc2ccccc12 1772576578 GWYHCQWXDAVYIT-AWEZNQCLSA-N 299.414 4.534 0 1 CJAF O=C(O)CCC=CCCCCCC[C@@H]1C=CCC1 2356313340 WQSQIHQYYSDWOF-OAHLLOKOSA-N 250.382 4.714 0 1 CJAF CC(=C[C@@](O)(c1cccs1)C(F)(F)F)c1ccccc1 2356319912 RPGQULIVBFQFCX-CQSZACIVSA-N 298.329 4.602 0 1 CJAF CC=Cc1ccc2oc(-c3ccc(O)cc3)c(C=O)c2c1 2356563716 ARTAZCYFMYXCAG-UHFFFAOYSA-N 278.307 4.651 0 1 CJAF COc1c(C)cc(O)cc1CC=C(C)CCC=C(C)C 2356582578 NQCGVJWHRRQBEI-UHFFFAOYSA-N 274.404 4.944 0 1 CJAF CCc1cccc(Nc2nccc(-c3ccsc3)n2)c1 26651933 VALSIJLGAISZQH-UHFFFAOYSA-N 281.384 4.511 0 1 CJAF CC1=Nc2ccccc2C[C@@H](c2ccc(Cl)cc2)N1C 100889726 NVHDTOMYYIYQIC-KRWDZBQOSA-N 284.790 4.619 0 1 CJAF Cc1ccc([C@H]2Nc3ccccc3N=C3CCCC(O)=C32)o1 103940068 LOCZJPDPYNSROC-GOSISDBHSA-N 294.354 4.823 0 1 CJAF CCCCC(=O)Oc1cc2cc(C)nc3cc(C)oc(c1)c23 169350125 WCQJWHKPEAMUHR-UHFFFAOYSA-N 297.354 4.693 0 1 CJAF Cc1c(Cl)ccc2nc(/C=C/c3ccsc3)[nH]c12 587026216 SOSGBYUDBQZLGT-GORDUTHDSA-N 274.776 4.757 0 1 CJAF Cc1nc2cccc3c2c(c1[C@@H](C)CC(C)C)CC3 587214093 OHYOPPZHFXPCTC-LBPRGKRZSA-N 253.389 4.791 0 1 CJAF Cc1nc2cccc3c2c(c1Cc1ccc(Cl)s1)CC3 587359753 ITHPEDNTIGKNAK-UHFFFAOYSA-N 299.826 4.948 0 1 CJAF Oc1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587969784 WXRJDYHXIIFPSV-QXMHVHEDSA-N 286.334 4.592 0 1 CJAF CCCCCCc1cn([C@H]2CCCCc3ccccc32)nn1 1857595335 NMTXDLGCWHNGNC-IBGZPJMESA-N 297.446 4.717 0 1 CJAF c1ccc(-c2cc(-c3ccncc3)c(-c3cccnc3)[nH]2)cc1 3832128 OJSMHYYZJVCGEW-UHFFFAOYSA-N 297.361 4.806 0 1 CJAF Cc1[nH]c2c(ccc3cccnc32)c1[C@@H]1[C@H](CC#N)C1(C)C 4403833 FKXMWZRJSIBXIT-HOCLYGCPSA-N 289.382 4.678 0 1 CJAF biogenic CCOC(=O)/C=C(C)/C=C/C[C@H](C)CC[C@H](OC)C(C)C 29314147 CKNSGKUDHZTRIO-NKJRAPRGSA-N 296.451 4.529 0 1 CJAF c1ccc(CCCC2=NO[C@@H](c3ccccc3)C2)cc1 40939260 VRULQYCGVJWOMS-GOSISDBHSA-N 265.356 4.527 0 1 CJAF Cc1cc(C2=C(c3ccccc3)C[C@@H]3CC[C@H]2S3)on1 66099435 DNNGDLSNRHAHQR-XJKSGUPXSA-N 283.396 4.562 0 1 CJAF O=C(O)/C=C\C=C/C=C\CCCCCCCCCCCO 90730085 ZALZJWKAEHMXRH-ADIFMVSDSA-N 294.435 4.633 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O)=CC[C@]34C)[C@@H]1CCC2=O 118934032 REWRPWNDGYFELW-QJISAEMRSA-N 288.431 4.650 0 1 CJAF CCC/C=C/[C@H](CC)C[C@@H]1C=C(CC)/C(=C/C(=O)OC)O1 238789613 VEFWVOKQOAMEEI-JXWXPLDOSA-N 292.419 4.551 0 1 CJAF FC(F)(F)c1cc(Cl)c2[nH]c(C3CCC3)nc2c1 586884508 OAFHTHBPIGOXQG-UHFFFAOYSA-N 274.673 4.503 0 1 CJAF Oc1c(-c2ccc(F)cc2F)[nH]c2cc(Cl)c(F)cc12 587629426 PSAVRHKWPYWLGP-UHFFFAOYSA-N 297.663 4.611 0 1 CJAF C/C(=C\c1nc2cc(F)cc(F)c2[nH]1)C1CCCCC1 587966232 BMGHONAXVYOFIA-JXMROGBWSA-N 276.330 4.825 0 1 CJAF Cc1ccnc2c1CCC/C2=C/c1ccnc2ccccc12 100788830 BHBSQPCLNGVHQV-SSZFMOIBSA-N 286.378 4.815 0 1 CJAF COc1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1 587966675 DMUHJJUCRDMAGK-RAXLEYEMSA-N 270.376 4.721 0 1 CJAF c1nc(NC2CCC2)c2cc(C3CCCCC3)sc2n1 1857546677 VREDJSJECKNUFS-UHFFFAOYSA-N 287.432 4.703 0 1 CJAF CC(C)(Cl)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587009112 VROJWCRFPPFNJE-UHFFFAOYSA-N 297.107 4.709 0 1 CJAF CSc1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1 587042682 VXUWRSMIPMQTJO-HNNXBMFYSA-N 298.436 4.674 0 1 CJAF CC(C)[C@@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587521905 DQSGQDMVEIXRTM-FOIQADDNSA-N 298.426 4.726 0 1 CJAF c1ccc(CCCC2=NO[C@@H](CCc3ccccc3)C2)cc1 40938842 OPYLYDNQWRPCPY-FQEVSTJZSA-N 293.410 4.787 0 1 CJAF CSc1ccc(-c2cnc(NC3CCCCC3)[nH]2)cc1 72112495 CBORLNPGYDBXAC-UHFFFAOYSA-N 287.432 4.543 0 1 CJAF Oc1cccc(Oc2ccc(-c3cccc(O)c3)cc2)c1 95572918 PPLSZWXOIAHQEE-UHFFFAOYSA-N 278.307 4.557 0 1 CJAF CC(C)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1 103217002 XHFCYJIBBRQVEW-UHFFFAOYSA-N 262.356 4.867 0 1 CJAF CN(C)CCc1c(-c2ccccc2)sc2ccc(F)cc12 169319173 SSIQEXRJWXPGMU-UHFFFAOYSA-N 299.414 4.812 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1 586880097 CISNHMDQODJKOA-UHFFFAOYSA-N 264.372 4.918 0 1 CJAF Clc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586883283 AKHJTGKCDUZPCL-KBXCAEBGSA-N 294.785 4.588 0 1 CJAF C[C@]12C[C@@H]3CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@]34C[C@H]1[C@H]2C4 238753236 BHPZKEHQLODENE-PUMREPPUSA-N 288.475 4.638 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2cc3cn[nH]c3cc2[nH]1 586883189 IAAMXZHLDQERJF-UHFFFAOYSA-N 298.349 4.568 0 1 CJAF Cc1ccc2occ(-c3cc4ccccc4oc3=O)c2c1 1857617561 FMIFEJUFAAFOOF-UHFFFAOYSA-N 276.291 4.515 0 1 CJAF CC[n+]1c(/C=C2\C=C(C)C[C@@H](C)C2)sc2ccccc21 13476559 OTYHHPGJORTTBO-FQZGENGWSA-N 284.448 4.968 0 3 CJAF Cc1ccc([C@@H]2CC(=O)Oc3c(C(C)C)ccc(C)c32)cc1 13814668 SVAYGZJLKZPIAH-KRWDZBQOSA-N 294.394 4.868 0 1 CJAF CC(C)C[C@H](c1cccc(Cl)c1)[C@@H]1CCCCN1 35090568 BRQZSYKMAXVFLP-CVEARBPZSA-N 265.828 4.612 0 1 CJAF in-vitro c1ccc(Cc2nc3ccccc3n2C2CCCCC2)nc1 53296068 HTOVCUCNQIULJH-UHFFFAOYSA-N 291.398 4.527 0 1 CJAF C[C@@H](O)[C@H](C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778677 FUGCDICKIUVODR-LJPSSGMGSA-N 276.464 4.946 0 1 CJAF in-vitro O=C(/C=C/c1ccccc1)n1ccc2cc(Cl)ccc21 72118650 NFMCXBRICNTNAQ-RMKNXTFCSA-N 281.742 4.648 0 1 CJAF Clc1cccc(-c2ccc(Cl)cc2[C@@H]2CCNC2)c1 96175954 KMOGJVNCLXUDAA-GFCCVEGCSA-N 292.209 4.737 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1NC(=O)OC(C)(C)C 587631562 OWPKMXSYTWTOFZ-UHFFFAOYSA-N 298.745 4.616 0 1 CJAF Cc1cccnc1-c1[nH]c2ccc(F)c(Cl)c2c1C 587631974 OBUZOCXBXPSWAE-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF C/C(=C\c1nc2cncc(Cl)c2[nH]1)C1CCCCC1 587969565 ZNRLHRJFMRYJIH-JXMROGBWSA-N 275.783 4.595 0 1 CJAF Cc1c2n(c3ccccc13)C[C@@H](C)O[C@@H]2c1ccc(F)cc1 653819573 BUHCQRGRPHBFTP-CWTRNNRKSA-N 295.357 4.597 0 1 CJAF C[C@@]12C=CC[C@@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 44960184 KRVXMNNRSSQZJP-GDWHUGQFSA-N 274.448 4.556 0 1 CJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1 587160286 ACBSFYASXVWYPH-OLZOCXBDSA-N 286.737 4.627 0 1 CJAF Fc1ccc2oc(-c3cc4c5c(cccc5n3)CC4)cc2c1 587212952 NVZHMWNKOPUWPM-UHFFFAOYSA-N 289.309 4.886 0 1 CJAF Oc1c(-c2ccccc2Cl)[nH]c2cc(Cl)c(F)cc12 587627837 DGVKWFCSACVDJD-UHFFFAOYSA-N 296.128 4.986 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)c3ccncc3)c2c1 587644512 YKFLQOJEMMNDFT-LBPRGKRZSA-N 292.382 4.616 0 1 CJAF CN1CC=C(c2c[nH]c3ccc(-c4ccsc4)cc23)CC1 13731928 FOELLMJGYGQMMT-UHFFFAOYSA-N 294.423 4.615 0 1 CJAF c1ccc(N2Cc3ccccc3OCc3ccccc32)cc1 71418533 HAGSEQHJPIUYLA-UHFFFAOYSA-N 287.362 4.917 0 1 CJAF Cc1cc(C)c(NC(=O)[C@H]2[C@@H]3/C=C/CCCC[C@@H]32)c(C)c1 136657890 FUGMKBRRIMVJBR-MMGVUDHQSA-N 283.415 4.543 0 1 CJAF CC1([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCCCC1 587526044 QCLUEMJGNWLDPD-GOSISDBHSA-N 298.426 4.870 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2ccc(F)c(F)c2[nH]1 587967736 MALXRAYNUATJRF-LUAWRHEFSA-N 276.330 4.991 0 1 CJAF CC[C@H](CC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C)[C@@H](C)OC(C)=O 29042480 MHVKVIKMZHHLCF-MNLARUNXSA-N 280.452 4.817 0 1 CJAF C=C/C=C\C[C@@H]1CCC[C@H]2N[C@@H](CCC/C=C\O)CC[C@@H]12 238788281 GXZCKCZTZVNHRX-AUKGGSGLSA-N 289.463 4.898 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@H](O)[C@]4(C)C[C@@H]4[C@@H]3[C@H]12 257459607 JXDKJHNZVVRXON-BKMJFVCUSA-N 290.491 4.882 0 1 CJAF c1ccc(-c2cc(-c3ccncc3)c(-c3ccccn3)[nH]2)cc1 26644344 VRWUCDJZISPAQY-UHFFFAOYSA-N 297.361 4.806 0 1 CJAF c1ccc(-c2nc3ccc(NC4CCCCC4)nc3o2)cc1 96911322 YEVDDJQQSVGUIQ-UHFFFAOYSA-N 293.370 4.634 0 1 CJAF Cc1cc(C)c2[nH]c(/C=C/c3ccc(C)c(F)c3)nc2c1 587146839 YBRZORZJTSTYDF-VOTSOKGWSA-N 280.346 4.798 0 1 CJAF CCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1F 587210248 LEQPJHQKQAOVFM-UHFFFAOYSA-N 293.341 4.538 0 1 CJAF c1cc2c3c(c4c(nc3c1)[C@@H]1CCCC[C@H]1CC4)CC2 587215429 NVULUCQUVYTAPV-GXTWGEPZSA-N 263.384 4.553 0 1 CJAF O=C(Cc1ccccc1)c1coc2ccc(Cl)cc12 587276539 RZCOREKWSPCEOW-UHFFFAOYSA-N 270.715 4.512 0 1 CJAF O=C(c1c[nH]c2ccccc12)c1coc2ccc(Cl)cc12 587278463 NUAVUVHGJITERH-UHFFFAOYSA-N 295.725 4.799 0 1 CJAF C[C@@H](Sc1ccc(Br)cc1)c1ccccn1 26286714 ROIIAPWIQPXGSZ-SNVBAGLBSA-N 294.217 4.697 0 1 CJAF C[C@@H](SCc1ccccc1)c1nc2ccccc2[nH]1 586963116 KOZYQTGEQDAKHH-GFCCVEGCSA-N 268.385 4.557 0 1 CJAF Cc1ccc(C)c2[nH]c(-c3coc4cc(F)ccc34)nc12 587174218 GPMUJAQSWVOONR-UHFFFAOYSA-N 280.302 4.732 0 1 CJAF CCc1c(-c2ccc(N)cc2)[nH]c2cc(Cl)c(F)cc12 587630697 AKNBIFUUBMQZRW-UHFFFAOYSA-N 288.753 4.772 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2c(Cl)ccnc2[nH]1 587966715 FHWVVMALGAPQKX-PKNBQFBNSA-N 275.783 4.761 0 1 CJAF C[C@H](O)CCC=CC=CC=CCCCCCCCC(=O)O 2356484808 IULIULPFRYVHEC-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF C[C@@]12CC[C@@H](C3(CCCC3)[C@H]1O)[C@@]2(C)C1CCCCC1 2356769481 GLLUOZRIFYSKOZ-XMTFNYHQSA-N 276.464 4.924 0 1 CJAF CCCCC1=N[C@@H](c2ccccc2)c2ccccc2CN1C 13600202 JKFIWLHZJBVZER-FQEVSTJZSA-N 292.426 4.810 0 1 CJAF CC(C)Cc1ccc(-c2ccc([C@@H](C)C(=O)O)cc2)cc1 28461295 WTQOWQDROYGBPH-CQSZACIVSA-N 282.383 4.740 0 1 CJAF CC(C)C1=C[C@@H]2Cc3nc4cccc(F)c4c(N)c3[C@H](C1)C2 66076444 DIWBPWNSIITIEA-AAEUAGOBSA-N 296.389 4.588 0 1 CJAF CC1(C)[C@H]2CC[C@@]34C[C@H]5[C@@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@@]5(C)C4 95919075 JHYUVBXKRVZLON-CSMKTOTHSA-N 288.475 4.636 0 1 CJAF biogenic,in-vitro Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2 202035627 SCNSHILDSGKNOX-GOSISDBHSA-N 276.420 4.919 0 1 CJAF Fc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586881371 UXFVNFUCUORZHG-UHFFFAOYSA-N 266.319 4.637 0 1 CJAF Cc1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c1 587074069 QODUJLOIRAZCFI-UHFFFAOYSA-N 296.801 4.799 0 1 CJAF Cc1ccc(Cc2c(C)nc3cccc4c3c2CC4)cc1 587214623 VKVCUROFZGVQNG-UHFFFAOYSA-N 273.379 4.541 0 1 CJAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC3(CCCCC3)[C@H]1CC2 2356370165 YLNZOIICDRELJY-UIBIWLFHSA-N 262.437 4.678 0 1 CJAF CC=Cc1ccc2oc(-c3ccc(OC)cc3O)cc2c1 2356464968 VSRAHYZSNLDBKG-UHFFFAOYSA-N 280.323 4.847 0 1 CJAF CCCCC/C=C/[C@H](O)CCCCCC[C@@H]1CCC(=O)O1 13462566 RAXOXVFTKUDLED-VESHTZQJSA-N 296.451 4.530 0 1 CJAF CCc1c(C)[nH]c(=O)c(C2CC2)c1Oc1cc(C)cc(C)c1 28818674 BLDVIGZCWQVZTB-UHFFFAOYSA-N 297.398 4.532 0 1 CJAF c1ccc(NCc2cccc(CNc3ccccc3)c2)cc1 28863042 KPNVMOKSYWQETM-UHFFFAOYSA-N 288.394 4.911 0 1 CJAF c1c(-c2nc3c4c(ccc3[nH]2)CCCC4)sc2c1CCC2 587037426 VJBGCTXKNUGESV-UHFFFAOYSA-N 294.423 4.659 0 1 CJAF CCCCCc1cn(C/C=C(/C)CCC=C(C)C)nn1 1857648192 SAZGAGBMXJUBJM-VBKFSLOCSA-N 275.440 4.704 0 1 CJAF CC(C)C1=C[C@H]2Cc3nc4cccc(F)c4c(N)c3[C@H](C1)C2 102822380 DIWBPWNSIITIEA-YPMHNXCESA-N 296.389 4.588 0 1 CJAF CC(C)COc1ccc([C@@H](N=O)c2ccccc2)cc1 169690419 BBGUMNSTWGBQKZ-KRWDZBQOSA-N 269.344 4.577 0 1 CJAF Fc1ccccc1CCc1nc2cc3ccccc3cc2[nH]1 587151215 WQCCNKJJQWTCEY-UHFFFAOYSA-N 290.341 4.640 0 1 CJAF Cc1ccc(-c2nc3cccc4c3c(c2C)CC4)cc1 587214316 RTGOUNCTVSFRJD-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF C[C@]12CCC(=O)C[C@@H]1CC[C@H]1C3=CCC[C@@]3(C)CC[C@@H]12 2356433990 AKYIMYFAJUTLBM-SKMQDVENSA-N 272.432 4.908 0 1 CJAF CO[C@]1(C)CC[C@@H]2[C@H](C2(C)C)[C@]2(C)[C@@H]1CCC2(C)C 2356715818 SIYXIZIOUDDVEK-NBZYUPRNSA-N 264.453 4.900 0 1 CJAF CCCC[C@@H](CCOC(=O)CC[C@@H]1CC=CCC1)COC 2356787004 BEBQWZBODPCAIK-SJORKVTESA-N 296.451 4.509 0 1 CJAF c1ccc([C@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN32)cc1 35804376 JIOFRZLMAPMCJC-MOPGFXCFSA-N 288.394 4.602 0 1 CJAF c1ccc(-c2cccc(Cn3cnc4ccccc43)c2)cc1 66099377 FNHWPMXULJEGMF-UHFFFAOYSA-N 284.362 4.752 0 1 CJAF CCCCC[C@H](C)NCc1coc(C2CCCCC2)n1 72173277 FOUKURJBAXWDRW-AWEZNQCLSA-N 278.440 4.781 0 1 CJAF CCCCN[C@@H]1CCC(C)=CCC(C)(C)C=CC(=O)[C@@H]1C 253761761 ZHFMEJHXJUGNMP-IAGOWNOFSA-N 291.479 4.663 0 1 CJAF Cc1c(-c2c(F)ccc(F)c2F)[nH]c2cc(F)ccc12 587634964 WMNDUIHGFPSCBF-UHFFFAOYSA-N 279.236 4.700 0 1 CJAF CCCCCC=CCC=CCCC=CC[C@@H](O)[C@@H](C)N 2356788726 CJPAHDXHCYFKCY-QZTJIDSGSA-N 279.468 4.504 0 1 CJAF COc1ccc2cc(-c3cccnc3)ccc2c1Cl 13674461 BMTHOHYTXCPKJC-UHFFFAOYSA-N 269.731 4.564 0 1 CJAF in-vivo CC1(C)CCCN(CCCC2=CCc3ccccc32)C1 13781269 KAFCLZVKMJZLJA-UHFFFAOYSA-N 269.432 4.528 0 1 CJAF C(=C/c1nc(-c2c[nH]c3ccccc23)co1)\c1ccccc1 49110132 SZWRWDVLMUEXGK-ZHACJKMWSA-N 286.334 4.993 0 1 CJAF Cc1cc2nc(CCc3ccccc3Cl)[nH]c2cc1C 587059453 QNQNCEWXIABIQC-UHFFFAOYSA-N 284.790 4.618 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)c3ccccn3)c2c1 587643151 BNEDHDCERFFPLT-LBPRGKRZSA-N 292.382 4.616 0 1 CJAF C[C@H]1CC[C@H]2CC3=C(C(=O)O)CC[C@]31[C@]2(C)C1CCCC1 2356358869 YQXNSCBCKDVMTC-VBBPLHNESA-N 288.431 4.794 0 1 CJAF CN(C/C=C/c1cccc2ccccc12)Cc1ccccc1 28247074 MCCBIDHRVFFWQE-RIYZIHGNSA-N 287.406 4.985 0 1 CJAF C=C(c1ccccc1O[C@H](C)c1ccccc1)n1ccnc1 28765126 AUNWUJFQZPFZSS-MRXNPFEDSA-N 290.366 4.542 0 1 CJAF CC(C)=CCC/C(C)=C/C=C/C(=O)NCc1ccccc1 40863794 PRAFHJXYUSJJMW-GAXWWZFMSA-N 283.415 4.552 0 1 CJAF C[C@@]12CCC[C@@](C)(CO)[C@H]1CC[C@]13C=C[C@](C)(CC[C@H]12)C3 238755206 CIGQQQTZOIDQQR-UHBLESBASA-N 288.475 4.948 0 1 CJAF Cc1ccc(C)c(Cc2nc3ccc(OC(C)C)cc3[nH]2)c1 587960222 YVLHOSXNRXWHCH-UHFFFAOYSA-N 294.398 4.558 0 1 CJAF CC1=C[C@H](C)[C@H]([C@H]2NCCc3c2sc(C)c3C)[C@@H](C)C1 963025326 NXGIKVLSHGLSAR-MWDDYTRKSA-N 289.488 4.790 0 1 CJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)C(C)(C)CC 963228616 MCDCOGYYLSPHFD-KXBFYZLASA-N 273.464 4.995 0 1 CJAF COc1cc(C=O)ccc1OCC=C(C)CCC=C(C)C 2356571490 SRLAFDUAEAXGBA-UHFFFAOYSA-N 288.387 4.579 0 1 CJAF COc1cc(CCc2ccc(O)cc2)ccc1CC=C(C)C 14590764 KWXYRNTXQKXZCK-UHFFFAOYSA-N 296.410 4.695 0 1 CJAF CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)CCCC3 26259714 BMALOJUMBGLBAS-LJQANCHMSA-N 299.414 4.579 0 1 CJAF FC(F)(F)c1cccc(Nc2ccc3ccccc3n2)c1 66258862 VBCRBCHMGCYNLB-UHFFFAOYSA-N 288.272 4.997 0 1 CJAF CC1=C[C@H]2CC[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@]23CC[C@H]1C3 238762937 TUSCOQSQOOTGAW-IOXPTURASA-N 288.475 4.948 0 1 CJAF Clc1ccc(-n2cccc2)cc1-c1nc2ccccc2[nH]1 587052903 SDTNVQFTKBMKNE-UHFFFAOYSA-N 293.757 4.674 0 1 CJAF C[C@H]1CC(C)(C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587523461 IZOXJXJWHARMHN-RNODOKPDSA-N 298.426 4.726 0 1 CJAF Cc1nccc2[nH]c(/C=C/c3cccc4ccccc34)nc12 587968697 OBHRRQAPKNTMIO-MDZDMXLPSA-N 285.350 4.590 0 1 CJAF CC[n+]1c(C=C2C=C(C)C[C@H](C)C2)sc2ccccc21 1857621650 OTYHHPGJORTTBO-AWEZNQCLSA-N 284.448 4.968 0 1 CJAF Clc1cccc(C2=N[C@H](c3ccccc3)CO2)c1Cl 40566116 RLNBJERWMXEGJP-ZDUSSCGKSA-N 292.165 4.512 0 1 CJAF CC1=CC2=C(C(C)C)CC[C@](C)(N=C=S)[C@H]2CC1 50444844 VAGDKFYBEMENDK-HOTGVXAUSA-N 261.434 4.951 0 1 CJAF CCC/C=C(/c1ccc(Cl)cc1)c1cccnc1 73413531 ZMPYYOWITQIYDF-SOFYXZRVSA-N 257.764 4.967 0 1 CJAF COc1ccc2occ(-c3ccc(C)c(C)c3)c2c1 146093645 WYSWGDHTDQOBRE-UHFFFAOYSA-N 252.313 4.725 0 1 CJAF C[C@]12CCCc3coc(c31)C(=O)c1cc3ccccc3cc12 215470841 OGCUHWUZNVTRNC-HXUWFJFHSA-N 288.346 4.620 0 1 CJAF Cc1cc(C(=N)C(Cl)(Cl)Cl)c(C(C)C)cc1O 238757785 QDOJLWPSANZSQU-UHFFFAOYSA-N 294.609 4.562 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H]4[C@H](C[C@H]12)[C@]4(CO)C3 238774581 GNBQIHXGKWONGA-AWKFRVKISA-N 288.475 4.638 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cc(Cl)cnc2[nH]1 586903972 OSZTVEIBAVXAIZ-UHFFFAOYSA-N 297.745 4.587 0 1 CJAF Cc1cc(-c2ccc(O)cc2)sc1-c1ccc(O)cc1 95592011 BHMXTAGWVKFVFC-UHFFFAOYSA-N 282.364 4.802 0 1 CJAF CCCCC/C=C/C/C=C\C/C=C/CCC(=O)O 231929222 SBIXFICRPNNLIR-FATBIOMTSA-N 250.382 4.880 0 1 CJAF Cc1c(Cl)ccc2nc(-c3ccoc3C3CC3)[nH]c12 586901625 OLBAQPSSTHNBQK-UHFFFAOYSA-N 272.735 4.662 0 1 CJAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586909315 DSSJODQXTJECEB-CABZTGNLSA-N 299.201 4.542 0 1 CJAF Cc1cccc(/C=C/CN(C)Cc2coc3ccccc23)c1 1772605196 DKNXAASHQQJWPR-RMKNXTFCSA-N 291.394 4.886 0 1 CJAF C1CCC([C@H](C[C@@H]2CCCCN2)C2CCCC2)CC1 1772646170 PNPIHZZKNCZQHT-ROUUACIJSA-N 263.469 4.905 0 1 CJAF CC(=C1CCCC1(C)C)[C@@H]1CC[C@@H]2C(=O)OC[C@H]2C1(C)C 2356595276 AFVRXSWEFLLPCS-CWRNSKLLSA-N 290.447 4.738 0 1 CJAF CCCOc1ccc2c3ccnc(C)c3n(CCC)c2c1 230635452 BFRVKOJUMINDJC-UHFFFAOYSA-N 282.387 4.697 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2cccc(F)c2[nH]1 587967217 IVCBQHNCYSPTLL-BENRWUELSA-N 258.340 4.852 0 1 CJAF CC1=C([C@@H]2NCCc3ccc(F)c(C)c32)C(C)(C)CC=C1 962095128 WFYSZROUQMMSNT-GOSISDBHSA-N 285.406 4.624 0 1 CJAF CC1=CC(=O)CC(C)(C)[C@@]12C=C/C(=C/Br)CC2 13379281 ONNLDYKYSQQJJI-KUGGDMIFSA-N 295.220 4.547 0 1 CJAF CC/C=C\C/C=C\C[C@H]1O[C@@H]1CCCCCCCC(=O)O 14616305 JTEGNNHWOIJBJZ-VLHUJMHNSA-N 294.435 4.872 0 1 CJAF endogenous,in-man C(=C\[C@@H]1CCCN(CCc2ccccc2)C1)\c1ccccc1 29322857 YKCREYMJRACNJN-HJBMFWNLSA-N 291.438 4.655 0 1 CJAF CC1=C/C(=C/[C@H]2C(C)(C)[C@@H]3C=C4[C@@H](C)CC[C@@]42CC3)OC1=O 59779343 XDOSSDQISIQOLI-LTBHKZOQSA-N 298.426 4.782 0 1 CJAF CCCC1(CCC)C2C[C@H]3C[C@H](C2)CC1(N(C)C)C3 103027737 CUBYAAOMDVYTFZ-RSIVFMTNSA-N 263.469 4.713 0 1 CJAF Cc1cc(C)c2[nH]c(-c3csc4ccc(O)cc34)nc2c1 587032297 HFYPNSVUXNRMKH-UHFFFAOYSA-N 294.379 4.767 0 1 CJAF CC(C)Oc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 587068926 GIKUMBFYBASROM-UHFFFAOYSA-N 286.762 4.671 0 1 CJAF c1cc2c3c(c4c(nc3c1)CC[C@H]1CCCC[C@H]41)CC2 587215122 IDOVROLYZOFLLL-OCCSQVGLSA-N 263.384 4.553 0 1 CJAF Cc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1cccs1 653822802 DHVXJLWZINZLDK-GTNSWQLSSA-N 283.396 4.519 0 1 CJAF CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CC 2356348086 YRMJWKVAHZDIHE-HBUWYVDXSA-N 282.431 4.523 0 1 CJAF CC(=CCCC(C)=CCCC(C)=CCCC=CCO)CO 2356581063 IWMNBOKNRQAOBS-UHFFFAOYSA-N 292.463 4.707 0 1 CJAF c1ccc(-c2ccc3c(c2)[C@H]2CN[C@H](C3)c3ccccc32)cc1 100739995 GBGHMSHQSMNGHA-FCHUYYIVSA-N 297.401 4.686 0 1 CJAF CCn1ncc(-c2[nH]c3c(C)cc(Cl)cc3c2C)c1C 587626740 HUJRWEYSHRVBJD-UHFFFAOYSA-N 287.794 4.630 0 1 CJAF Oc1cccc2ccc(-c3cc4cc(Cl)ccc4[nH]3)nc12 1857637432 BSGSQCCXWYTBBJ-UHFFFAOYSA-N 294.741 4.742 0 1 CJAF CCCC[C@@H](CC)C[C@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356802372 SDKUCFOAIGFXKN-RDTXWAMCSA-N 294.435 4.775 0 1 CJAF CCCc1cc(-c2nc(-c3ccc(O)cc3)cs2)ccn1 72177870 UBVHKWIDYFYLLR-UHFFFAOYSA-N 296.395 4.530 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(CO)C=C[C@@]3(CC[C@H]12)C4 238774439 ZZMIOBAZLJMEDV-PPLKHSGQSA-N 288.475 4.948 0 1 CJAF CSc1ccccc1[C@@H]1CN2CCC[C@H]2c2ccccc21 261173953 UJOZKCHRUXUTNB-MSOLQXFVSA-N 295.451 4.691 0 1 CJAF C[C@@H]1CC(C)(C)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522156 FGHVBSLTJSQLBB-XCLFUZPHSA-N 298.426 4.726 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cc(C)ccc4c(N)c3[C@H](C1)C2 13799817 FWOPZBFHVIAVRG-UONOGXRCSA-N 278.399 4.512 0 1 CJAF CC[C@H](C)CCc1cnc(Oc2ccccc2)c(C)n1 26670115 FQLZMVQXXQSUBD-ZDUSSCGKSA-N 270.376 4.556 0 1 CJAF c1ccc(CNc2ccc3[nH]c4ccccc4c3c2)cc1 27861939 LFIMITGQRZRBBF-UHFFFAOYSA-N 272.351 4.933 0 1 CJAF Clc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1 29235732 ZKZJXUCKRNARPU-ZWKOTPCHSA-N 283.802 4.622 0 1 CJAF Cc1cc(C)cc(O[C@H](C)C(=O)c2coc3ccccc23)c1 587280739 WSDMSSFWLWDSNN-CQSZACIVSA-N 294.350 4.700 0 1 CJAF Cc1ccnc(-c2c(C)[nH]c3c(C)cc(Cl)cc23)c1 587627325 SIHSEDATOCBBCT-UHFFFAOYSA-N 270.763 4.809 0 1 CJAF C/C(=C/c1nc2cc(F)c(F)c(F)c2[nH]1)C1CCCCC1 587969547 ZCZZTICRGJZUAC-CLFYSBASSA-N 294.320 4.964 0 1 CJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC[C@@H](C)C[C@@H]2C)N1 962962796 YPECQQIOFOFGCX-IGMJJTELSA-N 296.458 4.744 0 1 CJAF CC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1 13862323 ZYKASDRUVLHDCC-UHFFFAOYSA-N 299.420 4.959 0 1 CJAF CCCC/C=C/C=C\C=C\[C@H]1CCC[C@@H]2CCCN12 238761515 HHSHBHKVPWFDMS-QDGJBNPOSA-N 259.437 4.862 0 1 CJAF CCCC[C@@H]1NCCc2cc(-c3ccccc3)ccc21 962670003 QCFKDRAMKOQURR-IBGZPJMESA-N 265.400 4.731 0 1 CJAF CC1=C[C@@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1 4104281 MFIWVSVHCBTSPZ-MDASCCDHSA-N 263.384 4.655 0 1 CJAF Cc1cc2c(cc1O)[nH]c1c3c(ccc12)OC(C)(C)C=C3 14684044 PIXPDQLZGFAGST-UHFFFAOYSA-N 279.339 4.519 0 1 CJAF Cc1ccc(-c2cc3c(N)c4c(nc3o2)CCCCC4)cc1 73160937 OQWWJWLANXKPCC-UHFFFAOYSA-N 292.382 4.654 0 1 CJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@H]2CC[C@@H]1C3 169304651 IHJJAWCMANQSDZ-UFUHNIBOSA-N 298.426 4.748 0 1 CJAF CCC/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C 238743810 WNSKMJPVTNVRSD-SYCUTJAYSA-N 275.436 4.564 0 1 CJAF O=C(c1coc2ccccc12)C12CC3CC(CC(C3)C1)C2 404401739 WIPNGHKHMZANKF-UHFFFAOYSA-N 280.367 4.832 0 1 CJAF CCC[C@H](c1nc2ccc(OC(C)C)cc2[nH]1)C(C)C 587956291 QTZASSCRVSMVIZ-AWEZNQCLSA-N 274.408 4.890 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2c(Cl)ccnc2[nH]1 587966714 FHWVVMALGAPQKX-LUAWRHEFSA-N 275.783 4.761 0 1 CJAF CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C=Cc1ccccc1 2356319984 XUHLCFAFTMPEKX-KBAYOESNSA-N 286.415 4.704 0 1 CJAF CC=Cc1ccc(O)c(-c2cc(C=CC)ccc2O)c1 2356616395 VLRNWUFGTCSJDO-UHFFFAOYSA-N 266.340 4.831 0 1 CJAF CCCn1c2c(c3ccccc31)CCC[C@@]2(C)CCN(C)C 2032836 ADAIQBSOMRLNJK-FQEVSTJZSA-N 298.474 4.597 0 1 CJAF c1cc(-c2[nH]c(-c3ccncc3)c3c2[C@H]2CC[C@@H]3C2)ccn1 13835397 FFXNDPPBECHBAJ-GASCZTMLSA-N 287.366 4.503 0 1 CJAF Clc1ccc2c(ccc[n+]2CCC2CCCCC2)c1 36381147 BDRORSQIQLZUFG-UHFFFAOYSA-N 274.815 4.751 0 1 CJAF Cc1cccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c12 587174394 JAMOUZFLAZIBKA-UHFFFAOYSA-N 299.736 4.812 0 1 CJAF Clc1ccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)cc1 587209595 TVYVAPGHMUNFHN-OAHLLOKOSA-N 291.781 4.675 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](CC)(C(C)(C)C)CC2=O 587488309 IVUDXXVJCSALMA-GOSISDBHSA-N 290.403 4.505 0 1 CJAF CCC[C@@H](C)[C@@H]1NCCc2cccc(-c3ccccc3)c21 962668247 PKWVRYSFWPPZTL-QRWLVFNGSA-N 279.427 4.977 0 1 CJAF CC(C)/C=C/c1c(O)cc(/C=C\c2ccc(O)cc2)cc1O 13371914 XTDKVQYWANHUFS-MZTCIMCMSA-N 296.366 4.643 0 1 CJAF endogenous,in-man c1csc(CN2CCC3(CCCc4ccccc43)CC2)c1 13455522 MTWQZGOUHWNWFQ-UHFFFAOYSA-N 297.467 4.618 0 1 CJAF O=C(O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1 13606281 SFKNPZYCFSQURQ-UHFFFAOYSA-N 290.318 4.844 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2F 13650628 VHTNEZALNNIBCQ-ABEVXSGRSA-N 292.438 4.936 0 1 CJAF Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1 45298705 NRSWHXCLBQLBRC-UHFFFAOYSA-N 286.327 4.632 0 1 CJAF in-vivo C/C(=C\COc1c2occc2cc2ccc(=O)oc12)C(C)C 238788764 BPLUEMAAOOLENS-WUXMJOGZSA-N 298.338 4.520 0 1 CJAF CC[C@@H](Oc1ccccc1F)c1nc2c(C)ccc(C)c2[nH]1 587155068 JBUUHVFHQRHIHA-CQSZACIVSA-N 298.361 4.849 0 1 CJAF Fc1ccc2[nH]c(C3CC3)c(-c3ccccn3)c2c1Cl 587632070 DGIWBZFODLPRLE-UHFFFAOYSA-N 286.737 4.900 0 1 CJAF Fc1ccc2c(Cc3ccccc3)c(C(F)F)[nH]c2c1 587634412 XWQSHPUOOJJDPP-UHFFFAOYSA-N 275.273 4.835 0 1 CJAF COc1ccc2nc(C)c(C3=CCCCC3)cc2c1 653871784 YLSDGIZXRJDKDB-UHFFFAOYSA-N 253.345 4.509 0 1 CJAF Cc1ccc([C@@H]2CC(c3ccco3)=NN2c2ccccc2)o1 5850078 AHLDCNGCJRJYNI-INIZCTEOSA-N 292.338 4.537 0 1 CJAF Fc1cc2nc(-c3ccc(C4CCC4)cc3)[nH]c2cc1F 586880707 PSBYADCGAAQKPR-UHFFFAOYSA-N 284.309 4.776 0 1 CJAF C[C@H]1C[C@H](C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587525397 PAXZPQPDSUJURH-LAPQFRIASA-N 298.426 4.726 0 1 CJAF C[C@@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2)[C@@H]1C 2356759777 WLJYTMADBMAYPY-PURYLZLUSA-N 252.357 4.771 0 1 CJAF CC(C)CCC[C@H](C)C=C[C@H](O)[C@H](C)CCCC(C)(C)O 2356806970 WBXMPRGDVDIIND-KSZLIROESA-N 298.511 4.943 0 1 CJAF C/C=C/c1ccc2c(c1)[C@H](C)[C@H](c1ccc(O)c(OC)c1)O2 13340030 FCFVMNGCSPIORZ-HURSWHOMSA-N 296.366 4.671 0 1 CJAF endogenous,in-man Cn1ccc2c(Nc3nc(C(C)(C)C)cs3)cccc21 36159654 RMQJMOPZMRYIKK-UHFFFAOYSA-N 285.416 4.676 0 1 CJAF Cc1c(C(C)(C)c2ccccc2)nc2cccc3c2c1CC3 587213362 HNEPFGPHPZPYBE-UHFFFAOYSA-N 287.406 4.968 0 1 CJAF C[C@H]1Cc2c(nc3cccc4c3c2CC4)-c2ccccc21 587215233 JVLKPBOKOXNNAG-LBPRGKRZSA-N 271.363 4.660 0 1 CJAF Cc1cc(Cl)cc2c(O)c(Cc3ccc(F)cc3)[nH]c12 587624706 POCUELITTXFHAN-UHFFFAOYSA-N 289.737 4.565 0 1 CJAF Cc1c(-c2cc(F)c(F)c(F)c2)[nH]c2cccc(F)c12 587633481 DGDOZUXTQUTKBC-UHFFFAOYSA-N 279.236 4.700 0 1 CJAF CCOc1c(-c2cc3ccccc3[nH]2)[nH]c2ccccc12 29469146 WSIPXCDFAFKUBL-UHFFFAOYSA-N 276.339 4.715 0 1 CJAF CN[C@H]1C[C@@H](c2ccc(Cl)cc2Cl)c2ccccc21 29481784 FZVZQSNRXRBRNV-ZBFHGGJFSA-N 292.209 4.790 0 1 CJAF CCC[C@@]1(C2=CCc3ccccc32)Cc2ccccc2C1=O 45286637 CNXXWBOFFJQOKR-NRFANRHFSA-N 288.390 4.852 0 1 CJAF CCCN(CCCc1ccccc1)CCCc1ccccc1 169327734 VBEZXVHYRADNME-UHFFFAOYSA-N 295.470 4.964 0 1 CJAF Cc1cc2[nH]c(-c3c(C)ccc4ccccc34)nc2c(C)n1 586884287 SKIRIVVDEYKLBN-UHFFFAOYSA-N 287.366 4.703 0 1 CJAF Cc1cc(Cl)cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c12 587967479 OTODZHJMTMMHBR-BXKDBHETSA-N 260.768 4.594 0 1 CJAF CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCC2 653823806 CHVLBIUZCYNURD-JXMROGBWSA-N 291.438 4.711 0 1 CJAF c1ccc2c(c1)Cn1c(nc3ccccc31)-c1ccccc1-2 36458175 XTUPRBVHXHJBSQ-UHFFFAOYSA-N 282.346 4.732 0 1 CJAF CCC1=Nc2ccccc2C[C@H](c2ccc(C)cc2)N1C 101298751 SAWIQYONUBNFCE-GOSISDBHSA-N 278.399 4.664 0 1 CJAF CC(C)=CCCc1c(O)c(C=O)cc2c1[nH]c1ccccc12 238753966 BTHDGGCSQASSGX-UHFFFAOYSA-N 293.366 4.738 0 1 CJAF COc1cccc2nc([C@@H](C)SCc3ccccc3)[nH]c12 586962006 AEEUCWWTXCOKKS-GFCCVEGCSA-N 298.411 4.566 0 1 CJAF CC1(C)CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587524180 KXSCUSITFGFQEC-FQEVSTJZSA-N 298.426 4.870 0 1 CJAF Oc1ccc(-c2oc3ccccc3c2-c2cccnc2)cc1 1857748795 YLRDCEXBFQTWIR-UHFFFAOYSA-N 287.318 4.867 0 1 CJAF COc1ccc2[nH]c3c4c(ccc3c2c1)OC(C)(C)C=C4 33832142 NYZYHTIXGLWAQT-UHFFFAOYSA-N 279.339 4.514 0 1 CJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)C=CC[C@H]12 299807255 KRVXMNNRSSQZJP-XABDGBQESA-N 274.448 4.556 0 1 CJAF Cc1cc(C)c2[nH]c(/C=C\c3ccc(C)c(F)c3)nc2c1 587146838 YBRZORZJTSTYDF-SREVYHEPSA-N 280.346 4.798 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](CC)(CC(C)C)CC2=O 587490681 TWGFHQUMNKQVOZ-SFHVURJKSA-N 290.403 4.505 0 1 CJAF CC[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587523298 LAQIPAHVRJDZAA-IBGZPJMESA-N 286.415 4.726 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(CC(=O)C(F)(F)F)c(C)c2c1 587639885 FGKRXSQPVJPBOS-SECBINFHSA-N 297.320 4.664 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2cc(Cl)ncc2[nH]1 587967397 JJBQZFTYDZRIHW-XFFZJAGNSA-N 275.783 4.761 0 1 CJAF CC1(C)CN([Si](C)(C)C(C)(C)C)c2ccccc21 2356603174 APBMXLNUJGYNOG-UHFFFAOYSA-N 261.485 4.789 0 1 CJAF Cc1ccc2[nH]c3ccc4c(c3c2c1)C=CC(C)(C)O4 15211545 OYFSCWDKYZJHBC-UHFFFAOYSA-N 263.340 4.814 0 1 CJAF ON(C/C=C/c1ccccc1)Cc1cccc2ccccc12 28247885 LTBYBZQVHIBKAB-JXMROGBWSA-N 289.378 4.744 0 1 CJAF CC1=CCCC(C)(C)[C@H]1/C=C/[C@](C)(O)c1ccsc1 49054009 KDCJSWWEOMMHQM-FIEKWJHISA-N 276.445 4.894 0 1 CJAF O=C(NC1CCCCC1)OCCCCC1CCCCC1 59895179 MLWZPBFHICOPQN-UHFFFAOYSA-N 281.440 4.796 0 1 CJAF c1ccc([C@@H](C[C@@H]2CCCCN2)C2CCCCC2)cc1 1772601758 WSWLNKNHAVENOI-RBUKOAKNSA-N 271.448 4.883 0 1 CJAF Cc1cc(Oc2ccc(Cl)cc2Cl)ccc1O 1857765377 ABNIXRVBDBKMOK-UHFFFAOYSA-N 269.127 4.800 0 1 CJAF CC(C)P(=O)(c1ccc(C(F)(F)F)cc1)C(C)C 1911582977 CTXBUCJTXQMTLP-UHFFFAOYSA-N 278.254 4.511 0 1 CJAF COc1cccc2c(Nc3ccccc3C)c(C)cnc12 13727193 PJRTYDLWEMAPQB-UHFFFAOYSA-N 278.355 4.604 0 1 CJAF CNCC[C@@H](Oc1ccc2ccsc2c1)c1ccccc1 28378245 ONYJLZHVQXCGPF-QGZVFWFLSA-N 297.423 4.631 0 1 CJAF CNc1ccccc1/C(=C\c1ccccc1OC)SC 82052562 QYTRJGRUYRZNNN-SFQUDFHCSA-N 285.412 4.598 0 1 CJAF c1ccc(C(OC2C[C@H]3CC[C@H](C2)O3)c2ccccc2)cc1 100878448 BNTXDSSATRAQRV-QZTJIDSGSA-N 294.394 4.503 0 1 CJAF Cc1cccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c12 587079752 GKVQSPNTMVHWJK-UHFFFAOYSA-N 295.773 4.528 0 1 CJAF Fc1ccc(S)cc1-c1nc2ccc3c(c2[nH]1)CCCC3 587143170 YZZHMNOLHXIUDO-UHFFFAOYSA-N 298.386 4.537 0 1 CJAF CC(C)=CC=C[C@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@@H]2[C@@H]13 2356618417 RTLBATILCLJLNX-VFNZLGRZSA-N 286.459 4.888 0 1 CJAF CCCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C 27556157 BGNPBRDPWFXAKX-HCXYKTFWSA-N 271.448 4.752 0 1 CJAF Cc1cnc2[nH]c(-c3cccc(-c4ccsc4)c3)nc2c1 587027097 PACUZSHCKYGFHO-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF CC1(C)CCC(Cc2nc3cc(F)c(F)c(F)c3[nH]2)CC1 587963746 RYYCBMHNUHAWAA-UHFFFAOYSA-N 296.336 4.739 0 1 CJAF OCc1csc(-c2ccc(-c3cccs3)s2)c1 26384453 CTGDOERMEKYCRZ-UHFFFAOYSA-N 278.423 4.697 0 1 CJAF in-vivo CCc1ccc(SC)c([C@@H](O)c2ccc(Cl)cc2)c1 28761857 ODYYXBVETQTXRP-INIZCTEOSA-N 292.831 4.706 0 1 CJAF CC[C@H](C[C@@H](N=O)c1ccncc1)c1ccc(N(C)C)cc1 169730253 LLMOULVTDNJQGM-RDTXWAMCSA-N 297.402 4.539 0 1 CJAF c1ccc(-c2ccc(S[C@@H]3CN4CCC3CC4)cc2)cc1 13757139 QOERRAODVJQNGQ-LJQANCHMSA-N 295.451 4.540 0 1 CJAF c1ccc2c(-c3nccc4c3[nH]c3ccccc34)ccnc2c1 14684930 WWKHCTOFYWAQII-UHFFFAOYSA-N 295.345 4.931 0 1 CJAF c1ccc([C@H]2Cc3[nH]c4ccccc4c3S2)cc1 42963519 JLZHWERIXREWRL-OAHLLOKOSA-N 251.354 4.557 0 1 CJAF C/C=C/c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099269 DVHXXXWPWDTYGI-ZZXKWVIFSA-N 285.346 4.788 0 1 CJAF CCC(=O)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587628122 IAXMOFCLAZHGLP-UHFFFAOYSA-N 293.647 4.572 0 1 CJAF CCC[C@@H](c1nc2cc(Cl)nc(Cl)c2[nH]1)C(C)C 587956028 YCCHWVBYVWXTED-MRVPVSSYSA-N 286.206 4.804 0 1 CJAF CCCC/C=C/c1nc2ccc(Br)c(C)c2[nH]1 587965940 QLCMTCLBPLOMJD-VOTSOKGWSA-N 293.208 4.837 0 1 CJAF C[C@@]12N[C@H](Cc3ccc(-c4ccccc4)cc31)c1ccccc12 100649144 HGQLLIBHYSBEOQ-YADHBBJMSA-N 297.401 4.818 0 1 CJAF O=C(c1ccccc1)n1c(-c2ccccc2)cc2ccccc21 103198096 UKOGCJMDGNDYFS-UHFFFAOYSA-N 297.357 4.997 0 1 CJAF C[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@]2(C)CCCC=C12 253854787 SNJUIXSSEIVANC-CXQFNDQSSA-N 288.475 4.946 0 1 CJAF Cc1cc(C)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1 586883530 KTOWFLDCCDJSRN-XTDOFWJNSA-N 280.415 4.648 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1N1CCCC[C@@H]1C 587632385 WBBNMECBDKVHFA-VIFPVBQESA-N 280.774 4.648 0 1 CJAF Cc1ccc([C@@H]2[C@H](c3ccccc3)C[C@@H]3CC[C@H]2N3C)cc1 13676203 PSPJUVHWZINCFD-UWHLTILDSA-N 291.438 4.729 0 1 CJAF CC(C)c1cc2ccc3c(c2cc1O)C(=O)CCC3(C)C 66103384 AFWOWWKSKVECMQ-UHFFFAOYSA-N 282.383 4.923 0 1 CJAF in-vitro CCc1ccc(NC2=NCCC3(CCCCC3)S2)cc1 169308907 FSJQSOUIZKKLDT-UHFFFAOYSA-N 288.460 4.857 0 1 CJAF Cc1ccc(CSCCc2nc3ccc(C)cc3[nH]2)cc1 586970146 AOENQVWQFBUQBL-UHFFFAOYSA-N 296.439 4.656 0 1 CJAF C(=C\c1nc2ccc3c(c2[nH]1)CCCC3)\c1ccsc1 587024791 CQBILOMLBWIECW-YVMONPNESA-N 280.396 4.674 0 1 CJAF CCc1cc(-c2nc(-c3ccc(F)cc3)cs2)ccn1 587922989 LFUXKKPHHKFOFE-UHFFFAOYSA-N 284.359 4.574 0 1 CJAF Cc1cc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2cc1C 587951076 IVBAYLVBTWTBOS-UHFFFAOYSA-N 292.382 4.778 0 1 CJAF COc1cc2cc(CCC3CCCCC3)cnc2cc1OC 3834045 HLKSYKUFDFBKPC-UHFFFAOYSA-N 299.414 4.765 0 1 CJAF in-vivo Clc1ccc2c(c1)Oc1c(Cl)cccc1NCC2 26386444 AWOGTXRDZKDZHM-UHFFFAOYSA-N 280.154 4.754 0 1 CJAF CC1(C)C=Cc2cc(Oc3ccccc3)ccc2O1 28873264 GHPGDULBLSEIIL-UHFFFAOYSA-N 252.313 4.663 0 1 CJAF C[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@H]1C 587520652 ADXHAKWUEQOIHM-JZKQVHKSSA-N 298.426 4.726 0 1 CJAF COc1ccc(Oc2csc3ccccc23)cc1 34508339 MOONLSZHTADEJJ-UHFFFAOYSA-N 256.326 4.702 0 1 CJAF C/C=C/C=C/CCCC/C=C/c1cc(OC)c(C)c(=O)o1 39024963 HABKBTVBKICYGZ-YAPKZDNLSA-N 288.387 4.663 0 1 CJAF in-vitro CC(=O)CC/C=C(\C)CCC1=C(C)CC[C@H](O)C1(C)C 40835967 BOCJMIRVDOHYKS-BNXPMYBGSA-N 278.436 4.580 0 1 CJAF Cc1ccc(NCc2ccc(-c3ccc(F)cc3)nc2)cc1 63539514 TUDIKYFSCUIAIT-UHFFFAOYSA-N 292.357 4.808 0 1 CJAF CC[C@H](C)Nc1cc(Oc2ccc3ccccc3c2)ncn1 82067495 DBLRYYHHVZNAQA-ZDUSSCGKSA-N 293.370 4.633 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccn3)c(C(C)=O)c2c1 587644238 RBOXNSWPWTYSSB-LBPRGKRZSA-N 292.382 4.946 0 1 CJAF CCCC/C=C\c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587966595 WSBSUMQLXRQZLQ-WAYWQWQTSA-N 286.272 4.924 0 1 CJAF Cc1cc(C)c(Nc2cc(F)c(F)c(F)c2)c(C)c1 653835466 SLXJKYFCTMSWMQ-UHFFFAOYSA-N 265.278 4.773 0 1 CJAF CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)NC(C)C 29318355 GHPJDNBQLDFIFM-GKTFYVHISA-N 279.468 4.866 0 1 CJAF C[C@H]1CC[C@@]2(C)C[C@H](O)[C@@]3(C)CC[C@@H]4C3=C2[C@H]1CC[C@H]4C 196560449 GEMWMWNKBRVGDK-GMWYSSTJSA-N 288.475 4.946 0 1 CJAF Cc1cc(C)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc2c1 587152120 KNVCFSQUQFEJHC-STQMWFEESA-N 298.336 4.729 0 1 CJAF Cc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1C 587961181 QEWQVBYNDZQOFO-HOTGVXAUSA-N 276.383 4.526 0 1 CJAF Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21 6117518 KWMNBUDYCCTHHL-SJLPKXTDSA-N 283.802 4.622 0 1 CJAF Cc1c(C)c2c(c(C)c1N)[C@H](c1ccc(F)cc1)C(C)(C)O2 13652139 KWPJLBROTXMAIF-INIZCTEOSA-N 299.389 4.636 0 1 CJAF Oc1ccc(-c2cc3cc(Br)ccc3o2)cc1 38458405 RHFCUYVQYMOTMK-UHFFFAOYSA-N 289.128 4.568 0 1 CJAF Clc1ccc(-c2cnc(NC3CCCC3)[nH]2)cc1Cl 72106665 CJFDFPIZFLPMDM-UHFFFAOYSA-N 296.201 4.738 0 1 CJAF CCCCCCc1c(O)c(Cl)c(OC)c(Cl)c1O 221482401 OENSEHWCRUHZRX-UHFFFAOYSA-N 293.190 4.536 0 1 CJAF CSc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587025081 FUNQRSAKKWYBOM-GORDUTHDSA-N 272.398 4.517 0 1 CJAF Cc1cncc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587027232 ROHYANKUSQXCNS-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF CC(C)(C)[C@H]1CCCc2c1nc1cccc3c1c2CC3 587213011 FPZXPQPJOKOZTJ-HNNXBMFYSA-N 265.400 4.799 0 1 CJAF COc1ccc2[nH]c3cc(O)c(C)cc3c2c1CC=C(C)C 15261713 IYAPESHZKSLHCA-UHFFFAOYSA-N 295.382 4.852 0 1 CJAF CC[C@H](CC[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C)[C@@H](C)OC(C)=O 29042476 MHVKVIKMZHHLCF-FYNNLBNCSA-N 280.452 4.817 0 1 CJAF CCC[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40380617 SLKWPFBZPUBKHY-IBGZPJMESA-N 276.383 4.940 0 1 CJAF in-vivo C[C@H](N)c1ccccc1C(F)(F)C(F)(F)c1ccccc1 60222748 XTTGODSRYIDTBH-NSHDSACASA-N 297.295 4.590 0 1 CJAF Cc1ccc(-c2nc(S)c3cc(Cl)ccc3n2)cc1 64499309 JREOBWJMPMKWQP-UHFFFAOYSA-N 286.787 4.547 0 1 CJAF Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1F 96909029 BGOVOFKQWOWYIN-UHFFFAOYSA-N 277.682 4.703 0 1 CJAF CCC[C@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587525240 RGOFSJNPOXDFIP-LJQANCHMSA-N 286.415 4.726 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(NC=O)c2c1 587642234 JWQCWQVMZWAWGN-CYBMUJFWSA-N 292.382 4.917 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@H]1CCC2=O 1857536544 NINLAYUXSUKKHW-MGGVOPSTSA-N 270.416 4.684 0 1 CJAF CC=Cc1cc(OC)c2oc(-c3ccc(O)cc3O)cc2c1 2356495342 PFCBAKKMUXWOEK-UHFFFAOYSA-N 296.322 4.553 0 1 CJAF CCCCCC[C@@H](O)C=CC=CCCCCCCC(=O)O 2356519354 XTLVZNQEJRQDTP-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF CC1=CC(C)(C)Nc2cc3[nH]c4ccccc4c3cc21 24611233 ZKBIYCLPMIOTJI-UHFFFAOYSA-N 262.356 4.929 0 1 CJAF CCSc1cccc(-c2ccc([C@H](C)C(=O)O)cc2)c1 26941751 QGKUCOODYMVNGO-LBPRGKRZSA-N 286.396 4.654 0 1 CJAF in-vivo C[C@H]1CCC[C@](c2ccccc2)(N2CCCCC2)C1 29390948 VSKMDQWCLVIXCA-WMZOPIPTSA-N 257.421 4.578 0 1 CJAF Cc1cc(/C=C2\C(=O)Nc3ccccc32)c2cccccc1-2 64548724 VPBCZAHOASOEIJ-PDGQHHTCSA-N 285.346 4.593 0 1 CJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1 587160287 ACBSFYASXVWYPH-QWHCGFSZSA-N 286.737 4.627 0 1 CJAF CC/C(=C\c1nc2ccccc2[nH]1)c1ccc(C)cc1 587966458 HRZMCPVHLSIVIB-WYMLVPIESA-N 262.356 4.822 0 1 CJAF C/C(=C/c1nc2ccnc(Cl)c2[nH]1)C1CCCCC1 587967733 LYRMNEUTBZPTPO-KTKRTIGZSA-N 275.783 4.595 0 1 CJAF Fc1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1F 1772647001 MKOVVWJQLPYAMT-UHFFFAOYSA-N 298.214 4.527 0 1 CJAF C(=C/[C@H]1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1 13757131 OBORHRVWTIDYCG-MAIVGLDJSA-N 289.422 4.709 0 1 CJAF in-vitro CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(O)CCC[C@]21C 14614508 SOJWLJKPIIODOH-QRVBRYPASA-N 272.432 4.565 0 1 CJAF Cc1cccc(Nc2ccnc(Nc3cccc(C)c3)n2)c1 96688877 XJQBYCMARXPIRE-UHFFFAOYSA-N 290.370 4.581 0 1 CJAF c1cc2c3c(cc(-c4ccc5ncsc5c4)nc3c1)CC2 587357998 AAQXKHBPGXDSKH-UHFFFAOYSA-N 288.375 4.610 0 1 CJAF CCc1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12 587632141 PWJLPKHGLRJCEI-UHFFFAOYSA-N 274.726 4.585 0 1 CJAF Cc1c(-c2ccccc2OC(F)F)[nH]c2cc(F)ccc12 587633571 GXCQJSBFJKOLTL-UHFFFAOYSA-N 291.272 4.884 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(CN(CC)CC)c2c1 587642569 MQGYUWKCGGXSKI-ZDUSSCGKSA-N 272.436 4.832 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@H]1CC[C@H]2O 1857581039 PTPHNYFLJRHMHK-WXJALIKYSA-N 274.448 4.700 0 1 CJAF CC=C1[C@@H]2[C@H](CC[C@@H]1[C@]1(C)CCCC(C)(C)C1)CO[C@@H]2O 2356802671 SNIUQUKREWBQNU-PJHRJCEYSA-N 292.463 4.530 0 1 CJAF Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)c(F)c1 13645037 XIWROJLPONIAKV-UHFFFAOYSA-N 288.705 4.711 0 1 CJAF Cc1ccc2c(c1C)-c1nc3cccc4c3c(c1C2)CC4 587215184 ITJLZACUDMFWJO-UHFFFAOYSA-N 271.363 4.521 0 1 CJAF O=C(c1ccccc1Cl)c1coc2ccc(Cl)cc12 587278050 GFMSLWDBPZVPEG-UHFFFAOYSA-N 291.133 4.971 0 1 CJAF Cc1cc(F)c2nc(-c3ccc(OC4CCC4)cc3)[nH]c2c1 587950624 DJQLJTMPIIXNFV-UHFFFAOYSA-N 296.345 4.609 0 1 CJAF O=C(O)[C@H](CCCCCCCF)CCC1CCCC1 1911571350 KVZMXPKFZBPMQK-OAHLLOKOSA-N 272.404 4.968 0 1 CJAF CCCCCC=C[C@@H](O)C=CCCCCCCCC(=O)O 2356759065 GIJZWHLTBMCTJV-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF COc1cccc(Nc2nc3cc(C)ccc3cc2C)c1 265806 SNXBQKICJLLGBU-UHFFFAOYSA-N 278.355 4.604 0 3 CJAF S=c1[nH]nc(-c2ccccc2Sc2ccccc2)o1 103216150 NPCIJLWKRFYSHM-UHFFFAOYSA-N 286.381 4.550 0 1 CJAF CCCC1(c2nc3cc(Cl)c(F)c(F)c3[nH]2)CCC1 586877845 RXDFKEBAGKOLKO-UHFFFAOYSA-N 284.737 4.716 0 1 CJAF Cc1c(F)cc(-c2nc3ccc4c(c3[nH]2)CCCC4)cc1F 587133529 ZHKDELGIMPVGKC-UHFFFAOYSA-N 298.336 4.695 0 1 CJAF Cc1[nH]c2cccc(F)c2c1-c1ccc(Cl)cc1 587633246 WOPUAUZNMTZDEB-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF CC/C(=C/c1nc2ccc(Cl)nc2[nH]1)c1ccc(C)cc1 587969156 ZADAJNKCIYLMOH-BENRWUELSA-N 297.789 4.870 0 1 CJAF CCC[C@@H](c1nc2ccc(C(C)(C)C)nc2[nH]1)C(C)C 587954725 BRVCXLVPSQDEPY-GFCCVEGCSA-N 273.424 4.795 0 1 CJAF CC/C(=C\c1nc2c(C)ccnc2[nH]1)c1ccc(C)cc1 587968454 SWEKAGXWZCGYOQ-SDNWHVSQSA-N 277.371 4.525 0 1 CJAF CCC=CCC=CC[C@@H](O)CCCCCCCCC(=O)O 2356385304 WPPBDPYWQAWPCV-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF CCCCOc1ccc(-c2ccc(OCCCC)o2)o1 96085408 BQFASOONPNRMGH-UHFFFAOYSA-N 278.348 4.897 0 1 CJAF in-vitro CC(=O)OC/C(C)=C\CC[C@H](C)C1=CC=C(C)CC1 238755122 YMXKOSQCKRGYRW-XXUROBRHSA-N 262.393 4.579 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(Br)cc(C)c2[nH]1 586886736 CVYSDNPEFLPPSD-YGRLFVJLSA-N 293.208 4.537 0 1 CJAF CC(C)(C)[C@@H]1CCCc2c1nc1cccc3c1c2CC3 587213013 FPZXPQPJOKOZTJ-OAHLLOKOSA-N 265.400 4.799 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1N1CCCC[C@@H]1C 587631959 NRLQNDSPNCHSGJ-VIFPVBQESA-N 280.774 4.648 0 1 CJAF C[C@@]12CCc3cc(CCc4ccccc4)cc(O)c3[C@H]1C2 1857632413 JUIJQJGLNHJBEB-XLIONFOSSA-N 278.395 4.617 0 1 CJAF Cc1ccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)cc1C 13671322 DBNPQBAHZJBONI-UHFFFAOYSA-N 292.407 4.580 0 1 CJAF CC[C@H](CC[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)[C@H](C)OC(C)=O 299806155 MHVKVIKMZHHLCF-OBCVZTRHSA-N 280.452 4.817 0 1 CJAF Clc1cccc2c1-c1nc3cccc4c3c(c1CC2)CC4 587209664 VPPCXCKLBFHCLP-UHFFFAOYSA-N 291.781 4.752 0 1 CJAF C[C@@H](CC(C)(C)C)c1cnc2cccc3c2c1CC3 587214022 NAWYEOJOJHAJDW-LBPRGKRZSA-N 253.389 4.873 0 1 CJAF c1ccc(C[C@H]2CCCc3c2nc2cccc4c2c3CC4)cc1 587215150 IHCHKQZFKCTUPQ-QGZVFWFLSA-N 299.417 4.996 0 1 CJAF Cc1csc(C(=O)c2coc3ccc(Cl)cc23)c1 587279518 XESBASGWSLKTSK-UHFFFAOYSA-N 276.744 4.687 0 1 CJAF CC[C@H](C)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523818 LULOBIMFTRHBHF-DJJJIMSYSA-N 286.415 4.726 0 1 CJAF CCC[C@@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524652 LUPAJWQLRJJRCI-FOIQADDNSA-N 298.426 4.870 0 1 CJAF C[C@H](C1CCCCC1)n1c(-c2ccsc2)n[nH]c1=S 199401993 ROYJZFIWFHACNZ-SNVBAGLBSA-N 293.461 4.810 0 3 CJAF C/C(=C\CC[C@H](C)O)CCC[C@@H](C)CC(=O)CC(C)C 14511666 GDRMRPKWVXLGBG-PETGEZQVSA-N 282.468 4.905 0 1 CJAF CC(C)(C)C1CSC(c2ccc(F)cc2)SC1 13742127 MFJQBAHBCVIQEE-UHFFFAOYSA-N 270.438 4.967 0 1 CJAF in-vivo CN(C)[C@@H]1C[C@H](c2ccc(F)c(Cl)c2)c2ccccc21 29484436 CHQOEOMRUNXRRS-RHSMWYFYSA-N 289.781 4.617 0 1 CJAF Clc1cccc(Cl)c1C1=N[C@@H](c2ccccc2)CO1 40753535 BNVYNPWJKASBOZ-CYBMUJFWSA-N 292.165 4.512 0 1 CJAF CNCC[C@H](c1cccs1)c1cccc2ccccc12 40835518 BAGSTHRVDRSVOR-KRWDZBQOSA-N 281.424 4.643 0 1 CJAF in-vitro Cc1ccc(C)c2[nH]c(-c3cccc4c3OCC4(C)C)nc12 586910961 DMNQUVHORSWIJL-UHFFFAOYSA-N 292.382 4.517 0 1 CJAF CC[C@@H](C)c1nc(-c2cc(F)ccc2F)cs1 587921509 ASDRNFJWVXFLGO-MRVPVSSYSA-N 253.317 4.602 0 1 CJAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 2356341406 NUHBHAAXQHHOMG-CMKODMSKSA-N 286.459 4.558 0 1 CJAF CC1=CCC=CC=C[C@@H](C(C)C)CCC2=C[C@@H](C1)OC2=O 2356545714 XGOUVUGDMGCMPG-SJLPKXTDSA-N 286.415 4.743 0 1 CJAF CCCC/C=C\C=C\C=C/[C@H]1CCC[C@@H]2CCCN12 14958476 HHSHBHKVPWFDMS-VFEJXCSHSA-N 259.437 4.862 0 1 CJAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C=C[C@H]3[C@@H]4OC[C@H]1[C@@]432 145387441 GTEGAKFMAKUVSB-VVNNMEHBSA-N 286.459 4.986 0 1 CJAF Clc1cccc2c1Cc1c-2nc2cccc3c2c1CC3 587209576 RUHMYEPUTPNMKY-UHFFFAOYSA-N 277.754 4.558 0 1 CJAF CN(C)CCCCOc1cccc(/C=C/c2ccccc2)c1 27719129 QODQLKXVTCLUSD-BUHFOSPRSA-N 295.426 4.578 0 1 CJAF CC1=CCCC(C)(C)[C@@H]1/C=C/[C@](C)(O)c1ccccc1 49071000 NCSLHEUBVYHIGA-ZVZPZUJUSA-N 270.416 4.833 0 1 CJAF C[C@@H](SCC(=O)c1c[nH]c2ccccc12)c1ccccc1 519254968 GNXPPBSGEWMGDN-CYBMUJFWSA-N 295.407 4.845 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2cccc(F)c2[nH]1 586883135 GSOHXNNXIHXQJJ-UHFFFAOYSA-N 276.314 4.831 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)CCC)CC2=O 587489261 NZWKURKJEBYWTG-KZULUSFZSA-N 290.403 4.505 0 1 CJAF CCOC(=O)c1cc2ccc(Oc3ccccc3)cc2s1 1772628318 AXUXKXOQTGTWDV-UHFFFAOYSA-N 298.363 4.870 0 1 CJAF Clc1cccc(-c2cnn[nH]2)c1/C=C/C1CCCCC1 1857615601 KGTLTPSRVIYMPU-MDZDMXLPSA-N 287.794 4.719 0 1 CJAF CCCCC[C@@H]1C=C[C@H](CCCCCCC(=O)O)[C@H](O)C1 2356369801 IMFKTHUZGVQOAQ-IXDOHACOSA-N 296.451 4.545 0 1 CJAF Cc1ccc([C@@]2(C)CC[C@@H](C)C2=CBr)c(O)c1 2356541446 UBWCUFQVQWSAIZ-IAQYHMDHSA-N 295.220 4.667 0 1 CJAF COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1 13674470 KRLGQBXIHBDUPS-UHFFFAOYSA-N 269.731 4.564 0 1 CJAF in-vivo Cc1cc2c([nH]c3c(O)cccc32)c2c1OC(C)(C)C=C2 66124182 DOPPWRJNMKMWAZ-UHFFFAOYSA-N 279.339 4.519 0 1 CJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@H](C[C@H]12)[C@]4(C)C3 101427825 JHYUVBXKRVZLON-NFZKADEESA-N 288.475 4.636 0 1 CJAF CC/C=C\CC(=O)/C=C/C=C/CCCCCCCC(=O)O 255200452 BNMYUQILBYIYOG-SKEAHQKTSA-N 292.419 4.840 0 1 CJAF in-vitro C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC=C[C@]3(C)CC[C@H]12 255223834 KRVXMNNRSSQZJP-IPUCMDTISA-N 274.448 4.556 0 1 CJAF Cc1cccc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc12 587249545 BVFYKUAKNHWULT-UHFFFAOYSA-N 299.377 4.788 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(Cn3ccnc3C)c2c1 587642272 KWRMRDQLRYXANO-LBPRGKRZSA-N 281.403 4.543 0 1 CJAF c1ccc2c[n+](CCC34CC5CC(CC(C5)C3)C4)ccc2c1 1857537042 STOGRADBVVSCPP-UHFFFAOYSA-N 292.446 4.734 0 1 CJAF CCO[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@@]21C 2356411278 KIUSAAKRMLAFOW-VUCTXSBTSA-N 260.377 4.584 0 1 CJAF CCCC[C@H](CC)C[C@]1(C)C[C@@H](CC)C(=CC(=O)OC)O1 2356656883 NIWUPBNMEUWSLD-HDMKZQKVSA-N 296.451 4.855 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc3ccccc3cc2[nH]1 586886547 CLSZTPBEMRKQRI-DYVFJYSZSA-N 250.345 4.620 0 1 CJAF Cc1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c(F)c1 587146458 MQZMPFSJYFSFHC-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF CC1(C)CCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587208248 TZDDXOHKYGVPKV-UHFFFAOYSA-N 299.373 4.670 0 1 CJAF CC(C)(C)c1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1 587252329 YDQMKFMUBNDLLR-IZZDOVSWSA-N 291.398 4.613 0 1 CJAF Cc1cnc2[nH]c(Cc3cccc(-c4ccccc4)c3)nc2c1 587960595 FFNKRCPPLIBJBO-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF CN(C/C=C/c1ccccc1)Cc1cccc2ccoc12 653869226 GSPPEWISFMHYLF-RMKNXTFCSA-N 277.367 4.578 0 1 CJAF COc1ccc2c(c1)[C@]1(C=C(C)C[C@H](C)C1)N(C(C)C)CC2 962046506 RFRZGUUSMXAGTG-OXJNMPFZSA-N 299.458 4.533 0 1 CJAF Cn1c2c(c3cc(C4CCCCC4)ccc31)C(=O)CCC2 48919 HSBIAYVTCYJKLQ-UHFFFAOYSA-N 281.399 4.745 0 1 CJAF Cc1c(-c2ccc(O)cc2)n(C(C)C)c2cc(O)ccc12 29227787 XLKPRLYWGNLDSP-UHFFFAOYSA-N 281.355 4.609 0 1 CJAF CCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2NCC 253686126 JJGYPZUXBFJJCT-RXRGVVTNSA-N 263.469 4.761 0 1 CJAF Cc1ccc(-c2nc3cccnc3n2C2CCCCC2)cc1 299821425 KFDZNKDUFKNVJC-UHFFFAOYSA-N 291.398 4.912 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586890837 PLEHZPXDANKJNM-SJCJKPOMSA-N 256.393 4.764 0 1 CJAF c1ccc(-c2nc3cccc4c3c(c2C2CC2)CC4)cc1 587214560 USYKXGRJKWCISQ-UHFFFAOYSA-N 271.363 4.878 0 1 CJAF c1ccc([C@H]2CCCc3c(nc4cccc5c4c3CC5)C2)cc1 587214994 HQNDUCGEJIWZKH-KRWDZBQOSA-N 299.417 4.996 0 1 CJAF CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2C(=O)OC[C@H]12 2356791548 IRRQWUGRWFZORI-QMTMVMCOSA-N 288.431 4.659 0 1 CJAF C[C@@H]1COCC2=C1[C@H]1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2 59778726 WORODHPCRUJQIA-AGLNLLDASA-N 274.448 4.822 0 1 CJAF in-vitro CCCCOCCOc1ccc(CC(CC)CC)cc1 103184913 CQNYJHGGJQCAED-UHFFFAOYSA-N 278.436 4.861 0 1 CJAF C(=C/c1cc2c3c(cccc3n1)CC2)\c1ccccc1 587213547 JWNJALSWEIEPPT-FMIVXFBMSA-N 257.336 4.504 0 1 CJAF Cc1ccccc1CN1[CH]C=CC(Cc2ccccc2)=C1 2356828256 LRGOXNPTVPYWBF-UHFFFAOYSA-N 274.387 4.655 0 1 CJAF C[C@H]1CCC[C@@](c2ccccc2)(N2CCCCC2)C1 29345458 VSKMDQWCLVIXCA-FUHWJXTLSA-N 257.421 4.578 0 1 CJAF c1ccc2cc([C@H]3NCCc4c3[nH]c3ccccc43)ccc2c1 33739259 CRRGBBBXYXNTBR-HXUWFJFHSA-N 298.389 4.556 0 1 CJAF O=C(O)/C=C\C=C\C=C/CCCCCCCCCCCO 90730087 ZALZJWKAEHMXRH-VALQFCGSSA-N 294.435 4.633 0 1 CJAF C[C@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]13C=C[C@](C)(CC[C@@H]12)C3 238746905 CIGQQQTZOIDQQR-HMGBVJPOSA-N 288.475 4.948 0 1 CJAF Cc1cccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc12 587034842 ZNJXNNJZXQGJOP-JTQLQIEISA-N 282.412 4.725 0 1 CJAF Cc1ccc(/C=C/c2nc3cccc(Cl)c3[nH]2)cc1F 587146729 UNJFXDFDBQHWAU-BQYQJAHWSA-N 286.737 4.834 0 1 CJAF CCc1c(C2CC2)nc2cccc3c2c1-c1ccccc1C3=O 587208183 QZUJJTGLZLTEEV-UHFFFAOYSA-N 299.373 4.886 0 1 CJAF O=C(c1ccc(F)cc1F)c1coc2ccc(Cl)cc12 587278134 HDXPNVSZKDYXJM-UHFFFAOYSA-N 292.668 4.595 0 1 CJAF Cc1ccccc1C(C)(C)c1nc2ccc(F)c(C)c2[nH]1 587955101 KDCVDYNGHKRGFZ-UHFFFAOYSA-N 282.362 4.645 0 1 CJAF COc1ccc2c(c1)[C@H]([C@@H](C)C(C)(C)C)N(C(C)C)CC2 962089510 KGRQVEIERFFYDD-KDOFPFPSSA-N 289.463 4.685 0 1 CJAF CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1C[C@H](C)C=C2 1911585244 VVBXTFIBESWWSV-UWZYDCLUSA-N 270.440 4.847 0 1 CJAF CC=CCC=CCC=CCCCCCCC(=O)O 2356387812 IOHFKXXYPVEHCV-UHFFFAOYSA-N 250.382 4.880 0 1 CJAF Oc1ccccc1-c1cc(-c2cc3ccccc3s2)n[nH]1 1857553899 DLWVLUGQBKLRDG-UHFFFAOYSA-N 292.363 4.664 0 1 CJAF CCCCC/C=C/[C@@H](O)CCCCCC[C@H]1CCC(=O)O1 13462572 RAXOXVFTKUDLED-MXDRFRHJSA-N 296.451 4.530 0 1 CJAF Brc1cccc(Nc2ccc3ccccc3n2)c1 66259790 FZDRVZPYMDQMCL-UHFFFAOYSA-N 299.171 4.741 0 1 CJAF CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@]4(C)C3 101562021 DVXUPVLGDAAEFK-WBKRPPKXSA-N 286.459 4.844 0 1 CJAF CC(C)(C)c1cccc2nc(C3(F)CCCCC3)[nH]c12 587132721 TXCLDFAILPCGCE-UHFFFAOYSA-N 274.383 4.989 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](C)(C(C)(C)CC)CC2=O 587489967 QDVOBPLGTJBQDC-GOSISDBHSA-N 290.403 4.505 0 1 CJAF Fc1cc2c(-c3ccccn3)c(C3CC3)[nH]c2cc1Cl 587632017 ALQXKYMBJFXQKS-UHFFFAOYSA-N 286.737 4.900 0 1 CJAF CCCCC[C@H]1CCCc2c1[nH]c1ccccc1c2=O 3894175 BLBSNYYRLAWWDS-ZDUSSCGKSA-N 269.388 4.528 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=O)CCO[C@]3(C)CC[C@H]12 95486250 YEHFGGBRCFRTRK-KCITZHQASA-N 292.463 4.757 0 1 CJAF biogenic,in-vitro CCc1ccc(-c2nc3c(Cl)ncc(C)c3[nH]2)cc1CC 586879362 LUMKWFHYXSLVOS-UHFFFAOYSA-N 299.805 4.712 0 1 CJAF CC1=CC[C@@H](c2cnc3cccc4c3c2CC4)C1(C)C 587212978 FBICVVQEESPIRP-INIZCTEOSA-N 263.384 4.793 0 1 CJAF Cc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528145 YKPQJIARFXZIKM-IBGZPJMESA-N 292.378 4.580 0 1 CJAF C/C(=C\c1nc2cc(F)c(F)c(F)c2[nH]1)C1CCCCC1 587969548 ZCZZTICRGJZUAC-VQHVLOKHSA-N 294.320 4.964 0 1 CJAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)C[C@@H]1c1ccc2ccccc2c1 100861266 MMQIRPMTFUSCNV-NOENWEJRSA-N 294.394 4.533 0 1 CJAF CN1[C@H]2CC[C@H]1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2 169303527 TUWFHUVJRFWFJU-HHOOPNKPSA-N 296.241 4.659 0 1 CJAF c1cc(-c2nc3ccc4c(c3[nH]2)CCCC4)c(C2CC2)o1 586902014 SFRDAPCTWLDZOM-UHFFFAOYSA-N 278.355 4.579 0 1 CJAF Cc1cc2nc(-c3cc(S)ccc3F)[nH]c2cc1Cl 587141309 OSQACBYDWHYARV-UHFFFAOYSA-N 292.766 4.620 0 1 CJAF C1CCC([C@@H](C[C@@H]2CCCCN2)C2CCCC2)CC1 1772646171 PNPIHZZKNCZQHT-ZWKOTPCHSA-N 263.469 4.905 0 1 CJAF c1ccc(-c2c[nH]cc2[C@@H](c2ccccc2)n2ccnc2)cc1 5974743 OXAYMRKIQACOMU-HXUWFJFHSA-N 299.377 4.516 0 1 CJAF CCCCCCN1CCC2(CCCc3ccccc32)CC1 13455490 PADFSWOFTRXJBA-UHFFFAOYSA-N 285.475 4.937 0 1 CJAF Cc1ccc(NC(=O)Nc2csc(C(C)(C)C)c2)cc1 26662796 YHDRLDZHQXIOTL-UHFFFAOYSA-N 288.416 4.998 0 1 CJAF O=c1ccc2cc(-c3cccc(-c4cccnc4)c3)ccc2o1 72128584 GDPCHLIOUYQQSO-UHFFFAOYSA-N 299.329 4.522 0 1 CJAF CCO[C@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@]21C 238757731 KIUSAAKRMLAFOW-AFAVFJNCSA-N 260.377 4.584 0 1 CJAF Cc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1C 586886029 YYRSOKXGZOOLGR-XLPNERPQSA-N 280.415 4.648 0 1 CJAF O=C1Cc2cc(Cl)c(C3CCCCC3)c(Cl)c2O1 29245564 BWHBQFJFUKLHPH-UHFFFAOYSA-N 285.170 4.503 0 1 CJAF CCO/C(=C/Br)c1ccc(Cl)cc1Cl 103289216 LWCWREHYBOWFKZ-UXBLZVDNSA-N 295.991 4.723 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(C)c(Br)cc2[nH]1 586890175 NLXAWLSDQLFSMX-OTYXRUKQSA-N 293.208 4.537 0 1 CJAF CSc1ccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2c1 587134282 FCWQFDIWXMKOCG-UHFFFAOYSA-N 290.338 4.538 0 1 CJAF Cc1c(-c2cccc(F)c2F)[nH]c2cc(F)ccc12 587634818 SGKHTGOKRJBGPG-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF Cc1cc2[nH]c(/C=C/c3cccc4ccccc34)nc2c(C)n1 587967683 IMVRGWNQTVQIRL-ZHACJKMWSA-N 299.377 4.898 0 1 CJAF CC(=C1CCCC1(C)C)[C@@H]1CC[C@@H]2C(=O)OC[C@@H]2C1(C)C 2356595275 AFVRXSWEFLLPCS-BPUTZDHNSA-N 290.447 4.738 0 1 CJAF CCCCN(Cc1ccccc1)C(=O)Nc1ccccc1C 26387080 SXXGWNNIVJZDPD-UHFFFAOYSA-N 296.414 4.829 0 1 CJAF CCC[C@H](C)c1nc2cc(Cl)c(Cl)cc2n1C 28890005 TZEQFXOKPPSZAV-QMMMGPOBSA-N 271.191 4.784 0 1 CJAF C[n+]1cc2c(c3ccccc31)Nc1ccc(Cl)cc1S2 64446779 UMSXHTRJZROGKP-UHFFFAOYSA-O 299.806 4.526 0 1 CJAF Cc1ccc(F)cc1-c1ccc2c(Cl)c(N)ncc2c1 169699975 QVJHCQIKDOQAQI-UHFFFAOYSA-N 286.737 4.585 0 1 CJAF C=Cc1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)cc1 586880719 GONDZSXXOGSBRW-UHFFFAOYSA-N 274.367 4.752 0 1 CJAF CCc1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1 587032696 NBUAVYKFSRYHOV-UHFFFAOYSA-N 294.379 4.713 0 1 CJAF Cc1c(F)ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c12 587113168 OUEFZGPWBJDQIN-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF CCCC/C=C\c1nc2cc(Cl)c(F)cc2[nH]1 587964611 ACEWXBLBLOXBTE-WAYWQWQTSA-N 252.720 4.559 0 1 CJAF COc1cc2nc(/C=C(/C)C3CCCCC3)[nH]c2cc1C 587967595 LNBITVPNWVYMMI-BENRWUELSA-N 284.403 4.864 0 1 CJAF N=C(/C=C(O)/C=C/c1cccs1)C(Cl)(Cl)Cl 618003042 OOCVWTBCPMHIFF-PEEFIGSKSA-N 296.606 4.593 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C1)NCCc1c(Cl)cc(Cl)cc12 963115170 ZQWVOCRDKLLEAD-BDJLRTHQSA-N 298.257 4.791 0 1 CJAF Cc1cc(O)cc(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 2356284055 LZYNDMZLGOSHSZ-AFAVFJNCSA-N 262.393 4.540 0 1 CJAF CN(C)C[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc2ccccc2c1 3994081 NWCPOGFPLUASJD-RNQOJCNYSA-N 279.427 4.531 0 1 CJAF CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)/C(=C/C(=O)OC)O1 34063993 CQSUOAMXLAIXBZ-CZXXWWJRSA-N 294.435 4.631 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cc(F)cc(F)c2[nH]1 586903546 LFDVGBPMGOJODO-UHFFFAOYSA-N 298.292 4.817 0 1 CJAF Cc1ccc2c3c(c4c(nc13)CCCC4)-c1ccccc1C2=O 587100443 KJZUALYVXXFZFB-UHFFFAOYSA-N 299.373 4.633 0 1 CJAF c1cc2c3c(cc(-c4cnc5ccsc5c4)nc3c1)CC2 587361489 UYVPNHWYOMORDZ-UHFFFAOYSA-N 288.375 4.610 0 1 CJAF CCC(C)(C)[C@H]1NCCc2cccc(-c3ccccc3)c21 962658616 DIVRDLFEYHFWCE-IBGZPJMESA-N 279.427 4.977 0 1 CJAF CC[C@@]12CCCn3ccc(c31)-c1ccccc1/N=C(/O)CC2 5924185 VLQAFTDOIRUYSZ-IBGZPJMESA-N 294.398 4.979 0 1 CJAF endogenous,in-man c1ccc2c(c1)CCC[C@H]1CN(C3CCCCC3)CC[C@H]21 13455479 WUIUYDKHVQFQDG-PXNSSMCTSA-N 283.459 4.761 0 1 CJAF Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1 13864627 OQJBIAYSKVCHAG-UHFFFAOYSA-N 288.350 4.653 0 1 CJAF c1ccc(SN2CCC(c3ccccc3)CC2)cc1 27740042 MVKVZSBMTGVAPH-UHFFFAOYSA-N 269.413 4.573 0 1 CJAF CN(C)[C@H]1C[C@@H](c2ccc(F)c(Cl)c2)c2ccccc21 29484434 CHQOEOMRUNXRRS-YOEHRIQHSA-N 289.781 4.617 0 1 CJAF CC(C)(C)[C@H](F)/C(=C\c1ccc(Cl)cc1)n1ccnc1 101145856 DDTYNBMJKQXFLP-YVGNARHYSA-N 292.785 4.919 0 1 CJAF Cc1ccc([C@@H]2C[C@H]3Cc4cc(Cl)ccc4N2O3)s1 169675162 VFEPPEQWFGTRSM-OCCSQVGLSA-N 291.803 4.518 0 1 CJAF c1cc2c3c(c4c(nc3c1)[C@H](C1CCCC1)CC4)CC2 587214258 PZCAGCJKPURMER-AWEZNQCLSA-N 263.384 4.553 0 1 CJAF CN(C/C=C/c1ccccc1)[C@H]1CCCc2ccccc21 28247865 WQYVGOMEZYNNSE-ZBWUASRJSA-N 277.411 4.709 0 1 CJAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(O)=CC[C@@]43C)[C@H]1CCC2=O 253757005 REWRPWNDGYFELW-BBBXCHDXSA-N 288.431 4.650 0 1 CJAF c1cnc2c(-c3nccc4c3[nH]c3ccccc34)cccc2c1 519489 JDCUZDZHEYRJMU-UHFFFAOYSA-N 295.345 4.931 0 1 CJAF biogenic Cc1[nH]c(C)c(-c2csc3ccccc23)c(=O)c1Cl 45187502 AVNSZUDVCZBRCE-UHFFFAOYSA-N 289.787 4.527 0 1 CJAF CC[C@H](C[C@H](N=O)c1ccncc1)c1ccc(N(C)C)cc1 169730255 LLMOULVTDNJQGM-KDOFPFPSSA-N 297.402 4.539 0 1 CJAF CC[C@H](CC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)[C@@H](C)OC(C)=O 299806154 MHVKVIKMZHHLCF-FMPTWSOUSA-N 280.452 4.817 0 1 CJAF O=C(O)c1ccc(Nc2ccccc2-c2ccccc2)cc1 315823765 VEBJTPUDQPRRSQ-UHFFFAOYSA-N 289.334 4.795 0 1 CJAF CSc1ccc(-c2csc(-c3cccnc3)n2)cc1 587925887 VMHBESRHSYIRGA-UHFFFAOYSA-N 284.409 4.594 0 1 CJAF O=C(O)CCCCC=CCCCC[C@@H]1C=CCC1 2356450933 NUYKZLPZCISBEW-OAHLLOKOSA-N 250.382 4.714 0 1 CJAF CCn1c2c(c3ccccc31)CCCC[C@@]2(C)CCN(C)C 39202904 WAJZTZLKDLYMOJ-FQEVSTJZSA-N 298.474 4.597 0 1 CJAF Cc1ccc(-c2nnc(Nc3c(C)cccc3C)s2)cc1 64447740 NOJISYNHGIBCGL-UHFFFAOYSA-N 295.411 4.874 0 1 CJAF CCN1C(C)=Nc2ccc(Cl)cc2[C@@H]1c1ccccc1 72122964 RXHBKWUENATLEX-KRWDZBQOSA-N 284.790 4.815 0 1 CJAF CCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1 72180455 WAUMGXOXXFKMTR-UHFFFAOYSA-N 280.396 4.743 0 1 CJAF COc1c(C=O)cc2c([nH]c3ccccc32)c1/C=C\C(C)C 238774721 XKRNCPRMBLFIAP-HJWRWDBZSA-N 293.366 4.811 0 1 CJAF Cc1cc2nc(-c3csc4ccc(O)cc34)[nH]c2cc1C 587033370 UCYAECUKGMCBRB-UHFFFAOYSA-N 294.379 4.767 0 1 CJAF CO[C@H](C)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587211657 IRGVFVYULLGDLG-CYBMUJFWSA-N 289.378 4.708 0 1 CJAF Cc1c(-c2ccc(Cl)cc2O)[nH]c2cccc(F)c12 587632937 OKKVLVKODAXNIH-UHFFFAOYSA-N 275.710 4.641 0 1 CJAF CC/C(=C\c1ccccc1)c1ccc(OCCN(C)C)cc1 1911579121 IDQSKRBLUJYNNN-FBMGVBCBSA-N 295.426 4.578 0 1 CJAF C[C@@H]1[C@@]23CCC[C@@H]4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@@H]43 2356495540 VAICMSVUZDXULU-ZGRDIGODSA-N 279.427 4.729 0 1 CJAF CCCCCC[C@](Cl)(Cn1ccnc1)c1ccccc1 4631805 UGYYDFKLGANCBU-KRWDZBQOSA-N 290.838 4.988 0 3 CJAF C/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2 13340033 FCFVMNGCSPIORZ-NSWCWGQASA-N 296.366 4.671 0 1 CJAF endogenous,in-man CCCCCC[C@H](O)/C=C/C=C/CCCCCCC(=O)O 14494539 XTLVZNQEJRQDTP-WHLLTAFYSA-N 296.451 4.855 0 1 CJAF endogenous,in-man CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@](C)(O)c1ccsc1 49054012 KDCJSWWEOMMHQM-KHWCHDCRSA-N 276.445 4.894 0 1 CJAF CCc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12 101030289 VTPUDRXEVWKQNO-GHRIWEEISA-N 288.394 4.582 0 1 CJAF CCCCc1nc(-c2ccc(SC)cc2)cs1 587924905 MPUDOGHJBGGAJM-UHFFFAOYSA-N 263.431 4.875 0 1 CJAF c1ccc(-c2ccccc2Cc2nc3ccccc3[nH]2)cc1 587959252 ORWQZQXYZVGDKZ-UHFFFAOYSA-N 284.362 4.821 0 1 CJAF O=C(O)CCCCCC1c2ccccc2-c2ccccc21 13741269 CKAYHBSZFKSIRU-UHFFFAOYSA-N 280.367 4.834 0 1 CJAF CSc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12 28016595 ZBAHFVWBHLCYJI-UHFFFAOYSA-N 290.476 4.551 0 1 CJAF CCc1ccc(Nc2nccs2)cc1OCC=C(C)C 28569366 DHGUBEMTMXQPCL-UHFFFAOYSA-N 288.416 4.794 0 1 CJAF O=c1oc(-c2ccccc2F)cc2c1sc1ccccc12 42964928 LLXSZTFVUVLUAW-UHFFFAOYSA-N 296.322 4.814 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1N1CCC[C@H](C)C1 587631553 GCMJFKKNGHVPKC-VIFPVBQESA-N 280.774 4.505 0 1 CJAF Cc1cncc(C)c1-c1nc(-c2ccc(F)cc2)cs1 587922991 LJJFXKGRINQJRV-UHFFFAOYSA-N 284.359 4.628 0 1 CJAF Cc1cnc2c(c1)CCC[C@H]2Sc1ccccc1 14345 QHCMDFQRQCQAJK-OAHLLOKOSA-N 255.386 4.560 0 1 CJAF CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1 13586708 QDFXYZHYSUTYPW-UHFFFAOYSA-N 294.350 4.549 0 1 CJAF c1cc2c[n+](c1)CCCCCCCCCCCCC2 39181106 WDPTXOFEUOXXKT-UHFFFAOYSA-N 260.445 4.821 0 1 CJAF Clc1cc(Br)c2[nH]c(C3=CCCC3)nc2c1 586883285 INAFZTXJPCZWAS-UHFFFAOYSA-N 297.583 4.546 0 1 CJAF CC(C)CC(=O)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633657 JAROZMTWYJMWQG-UHFFFAOYSA-N 287.256 4.555 0 1 CJAF CC(C)CCc1nc(-c2cc(F)ccc2F)cs1 587921795 ZTLPWRNFKLYDKW-UHFFFAOYSA-N 267.344 4.677 0 1 CJAF CCCC/C=C\c1nc2cccc(OC(F)(F)F)c2[nH]1 587966849 YNTUEIBPEDZVOW-UITAMQMPSA-N 284.281 4.665 0 1 CJAF CCSc1ccccc1N(Cc1ccccc1C)C(C)=O 1772577163 WGDSJOVIPQYRAK-UHFFFAOYSA-N 299.439 4.660 0 1 CJAF Oc1ccc2cccnc2c1-c1cccc2ccccc12 1857600533 KZVSQEINWPBIEF-UHFFFAOYSA-N 271.319 4.761 0 1 CJAF CCCCn1cc(CN2CCCCC2)c2cc(C)ccc21 1857613927 RPRFSYJRPDXQFI-UHFFFAOYSA-N 284.447 4.736 0 1 CJAF CCCCCCc1ccc(-c2cn(C(C)C)c(=N)[nH]2)cc1 1857646563 HTZBKGMWAJFRAO-UHFFFAOYSA-N 285.435 4.666 0 1 CJAF CCSc1ccc(-c2ccccn2)c2c1C(=O)C[C@@H](C)C2 3985588 GXYIMPYRUIKXIS-LBPRGKRZSA-N 297.423 4.626 0 1 CJAF O=C1c2ccccc2-c2ccccc2C(=O)C1c1ccccc1 28759033 PLDSRJOBNOOMLW-UHFFFAOYSA-N 298.341 4.516 0 1 CJAF O=c1oc(-c2ccccc2)cc2c1sc1ccccc12 43059884 LUXKMRSSSFAGEK-UHFFFAOYSA-N 278.332 4.675 0 1 CJAF CCC1=Nc2ccccc2C[C@@H](c2ccccc2C)N1C 101288817 MRQLNKVZGCEKAQ-SFHVURJKSA-N 278.399 4.664 0 1 CJAF C[C@@H]1C(=O)C[C@H](C(C)(C)C)N(C(C)(C)C)[C@@H]1C(C)(C)C 169307045 UTFWMPBJWUBOMO-YUELXQCFSA-N 281.484 4.525 0 1 CJAF CCCc1ccc(OC)c(-c2cc(N)c(O)c(CCC)c2)c1 473090601 WQYFFQZUIWFUCN-UHFFFAOYSA-N 299.414 4.555 0 1 CJAF Cc1cc2nc(CCc3cc4ccccc4o3)[nH]c2cc1C 586909314 YGUNSHYZDRHPRG-UHFFFAOYSA-N 290.366 4.711 0 1 CJAF Cc1c(-c2cc(F)ccc2O)[nH]c2cc(Cl)c(F)cc12 587628798 AMOUCFOQGUUFTM-UHFFFAOYSA-N 293.700 4.781 0 1 CJAF c1ccc(-c2cccc3c2[C@@H](c2ccsc2)NCC3)cc1 962666787 LDMUGDIISNDITJ-LJQANCHMSA-N 291.419 4.650 0 1 CJAF Cc1cccc(Nc2nc(-c3ccncc3C)cs2)c1 45285151 NRPBNVYESJNNSF-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF Cc1nc(NCc2cccc3ccccc23)nc2ccccc12 299830492 WYYYEHXFOFJZLG-UHFFFAOYSA-N 299.377 4.704 0 1 CJAF CCn1cc(-c2[nH]c3c(C)cc(Cl)cc3c2C)c(C)n1 587627011 LRTIZNOPCPNICB-UHFFFAOYSA-N 287.794 4.630 0 1 CJAF CCC[C@H](c1nc2cc(OC)c(Cl)cc2[nH]1)C(C)C 587954755 FNBWKKSQAILASV-JTQLQIEISA-N 280.799 4.765 0 1 CJAF CC(=O)CCC=C(C)CCC(=O)[C@]1(C)CC[C@@H]1C(C)C 2356534260 IGJMOONLKHMHNY-SJLPKXTDSA-N 278.436 4.724 0 1 CJAF CC(=O)OC[C@H](C)CCC=C(CC=C(C)C)C(C)C 2356600644 SNDLTEAERGYILY-OAHLLOKOSA-N 266.425 4.905 0 1 CJAF CCn1c2c(c3cc(O)ccc31)CSc1ccccc1-2 34801470 ZUESSZWIIWTSFY-UHFFFAOYSA-N 281.380 4.640 0 1 CJAF CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C 96938617 RVYUTDKHUFWTFC-RFYAXJIXSA-N 277.452 4.788 0 1 CJAF biogenic,in-vitro COc1c(C2CCC2)ccc(-c2cnc3[nH]ccc3c2)c1F 224567847 DUCJUKZQSRPECI-UHFFFAOYSA-N 296.345 4.645 0 1 CJAF CCOc1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1C 587778307 LDNXLDWFWYMWMY-UHFFFAOYSA-N 280.371 4.554 0 1 CJAF CCCC[C@H](C)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356655493 HTKSPKWIEZBJMH-KBXCAEBGSA-N 294.435 4.775 0 1 CJAF CC(C)c1ccc2c(c1)C[C@H](O)[C@@H]1C(C)(C)CCC[C@]21C 13302884 DIUCEMXUUJQONQ-NLWGTHIKSA-N 286.459 4.811 0 1 CJAF biogenic,in-vitro CC1(C)CCc2cc3c(C(F)(F)F)cc(F)nc3cc2N1 27414065 LXRMNURTZNEDTF-UHFFFAOYSA-N 298.283 4.529 0 1 CJAF CCCCCOC(=O)/C=C/c1ccc(Cl)cc1Cl 103193620 FMOQJXLYLLELBD-SOFGYWHQSA-N 287.186 4.740 0 1 CJAF Oc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1 103225112 ITYLGQGHVRSNFQ-UHFFFAOYSA-N 286.334 4.603 0 1 CJAF Cc1c(O)cc2c(c1C)O[C@@](C)(CCCC(C)C)CC2=O 208056816 HFCLCCGHBSBOEP-SFHVURJKSA-N 290.403 4.559 0 1 CJAF Cc1cc(Cl)cc2nc(-c3ccoc3C3CC3)[nH]c12 586901022 HPPYUJBGAZNYOZ-UHFFFAOYSA-N 272.735 4.662 0 1 CJAF CCc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O 2356308023 KRNCXOFIBVABKQ-UHFFFAOYSA-N 290.318 4.769 0 1 CJAF Cc1cc(O)cc(O)c1[C@H]1C[C@H](C)CC=C1C(C)C 2356313740 WPYLIXAGEFXBGL-ABAIWWIYSA-N 260.377 4.502 0 1 CJAF C[C@]12C=CC[C@@H]1[C@H]1CC[C@@H]3CC(=O)CC[C@@]3(C)[C@@H]1CC2 4534033 HFVMLYAGWXSTQI-NKOUSSCVSA-N 272.432 4.764 0 1 CJAF Cc1cc(O)ccc1-c1cocc1-c1ccc(O)cc1C 95588404 WGXQWLJYBOWUIR-UHFFFAOYSA-N 280.323 4.642 0 1 CJAF Cc1ccc([C@H]2[C@@H](c3ccccc3)C[C@H]3CC[C@H]2N3C)cc1 101065868 PSPJUVHWZINCFD-NCYKPQTJSA-N 291.438 4.729 0 1 CJAF C=C/C=C/C[C@@H]1CCC[C@H]2N[C@@H](CCC/C=C/O)CC[C@@H]12 238788286 GXZCKCZTZVNHRX-OILCTXJTSA-N 289.463 4.898 0 1 CJAF C=Cc1ccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)cc1 586882272 YYTGDZBLYCLXME-UHFFFAOYSA-N 290.153 4.575 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2ccc(Cl)nc2[nH]1 586884273 RYVPZPORAAFBJE-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF Cc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1C 587160810 HBSBTSLRBGTJBG-LSDHHAIUSA-N 280.346 4.590 0 1 CJAF Cc1cc2nc(-c3coc4cc(F)ccc34)[nH]c2cc1F 587173823 AZGCWBRNDUZHLV-UHFFFAOYSA-N 284.265 4.563 0 1 CJAF CCc1ccc(-c2cc3c4c(cccc4n2)CC3)s1 587361276 SWXGICCQAWMSCA-UHFFFAOYSA-N 265.381 4.624 0 1 CJAF CC1=CC(C)(C)Nc2ccc3c(c21)Cc1ccccc1-3 24611248 XIEOFCDTJAVROO-UHFFFAOYSA-N 261.368 4.865 0 1 CJAF NC[C@@H](c1ccccc1)c1cccc(Oc2ccccc2)c1 28654131 GKQALOYGTNLYGQ-FQEVSTJZSA-N 289.378 4.570 0 1 CJAF CCc1cc(/C=C/c2ccc(C)cc2)cc(CC)c1O 29552042 IOSAMLXVFRJCAQ-ZHACJKMWSA-N 266.384 4.996 0 1 CJAF CCCC[C@@H]1Cc2ccc(F)cc2[C@@H](c2ccccc2)N1 72177695 ZTAGXFUKVFEIRF-IEBWSBKVSA-N 283.390 4.620 0 1 CJAF CC(C)Cn1cncc1-c1cccc(Oc2ccccc2)c1 103190086 FIQHDRSFNOCIAS-UHFFFAOYSA-N 292.382 4.998 0 1 CJAF CC(C)CCCCCCCCOC(=O)c1ccc(O)cc1 202589121 LNJSVPNNIXQXHB-UHFFFAOYSA-N 292.419 4.936 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586887033 FEOFEAQHMSAOOJ-OQPBUACISA-N 286.272 4.624 0 1 CJAF CC(C)[C@@H]1CC[C@@H](C)c2c1nc1cccc3c1c2CC3 587214320 RVWFPAIQZVXWPF-OCCSQVGLSA-N 265.400 4.970 0 1 CJAF CC=C1C2=COC[C@@H]2CC(=O)[C@H]1[C@@]1(C)CCCC(C)(C)C1 2356567553 YUROPXDMNXQDNI-IXDGSTSKSA-N 288.431 4.659 0 1 CJAF CC(C)Oc1cc(-c2ccccc2)nc2ccccc12 34412351 WOAPPTZRQZYDPY-UHFFFAOYSA-N 263.340 4.689 0 1 CJAF CC1(C)CCCC(C)(C)N1Cc1coc(-c2ccccc2)n1 72183727 MQAMIVSBMLKBKP-UHFFFAOYSA-N 298.430 4.885 0 1 CJAF CCCCCCn1c(-c2cccc(Cl)c2)n[nH]c1=S 95595950 NXVBNYCEJOUACC-UHFFFAOYSA-N 295.839 4.841 0 1 CJAF CCCC1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2 100833256 BSQZXSONCHUAJX-ZIAGYGMSSA-N 278.399 4.593 0 1 CJAF CN(C)C[C@@H]1[C@@H](c2ccc3cc(F)ccc3c2)[C@@H]2CC[C@@H]1C2 100966565 DTPZQRWLIAELHU-BEKAIBRUSA-N 297.417 4.670 0 1 CJAF C1=C(Cc2ccc(-c3ccccc3)cc2)C2CCN1CC2 101465005 UNYOMMWMIQTZMD-UHFFFAOYSA-N 275.395 4.506 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/C(=O)O)CC3=CC[C@H]12 238731433 HHZXUCYNPCWYJI-XZXHNHHKSA-N 288.431 4.960 0 1 CJAF CCOCc1ccc(-c2nc3cc4ccccc4cc3[nH]2)o1 586904013 XSZWRZASXIWPTF-UHFFFAOYSA-N 292.338 4.513 0 1 CJAF Cc1nc2cccc3c2c(c1CC1CCCCC1)CC3 587213240 HMMVGSSKKAOYLJ-UHFFFAOYSA-N 265.400 4.765 0 1 CJAF CC[C@@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587523467 JBJUSMZVTUWLIS-VLIAUNLRSA-N 298.426 4.870 0 1 CJAF CC[C@H](C)C=CC(C)=CC[C@H](C)C=CC=CC(=O)O 2356487404 ZUKTWAFESTXCFD-LSDHHAIUSA-N 262.393 4.758 0 1 CJAF CC1CCC(c2ccccc2)(N2CCCCC2)CC1 2567709 REOAQFWFJYSNPN-UHFFFAOYSA-N 257.421 4.578 0 1 CJAF CCC1=C[C@H]2Cc3nc4cccc(C)c4c(N)c3[C@@H](C1)C2 13835507 BQFPNTRMMCXTTQ-KGLIPLIRSA-N 278.399 4.512 0 1 CJAF CN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1 72113679 CHWUQEOFMAPDHN-BBRMVZONSA-N 298.257 4.658 0 1 CJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H]4[C@H](C[C@H]12)[C@]4(C)C3 101427823 JHYUVBXKRVZLON-CKGZQAIVSA-N 288.475 4.636 0 1 CJAF c1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@@H]23)cc1 139468432 UIBBDEKTIIPOQN-YZGWKJHDSA-N 298.389 4.553 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586888480 JSSZRBQEPLFUFB-WPPNPWJKSA-N 269.175 4.773 0 1 CJAF CCc1nccn1-c1c(C)[nH]c2ccc([C@H](C)CC)cc12 587642093 JGXJRDPBVHAODE-GFCCVEGCSA-N 281.403 4.738 0 1 CJAF CC/C(=C\c1nc2ccc(C)nc2[nH]1)c1ccc(C)cc1 587965511 AROAKLWKMRIVQW-SDNWHVSQSA-N 277.371 4.525 0 1 CJAF CCCCC1=N[C@H](c2ccccc2)c2ccccc2CN1C 13600204 JKFIWLHZJBVZER-HXUWFJFHSA-N 292.426 4.810 0 1 CJAF CC/C=C\C[C@@H]1O[C@H]1C/C=C/CCCCCCCC(=O)O 14616310 BKKGUKSHPCTUGE-OHIPZGMKSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CC/C=C\C[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O 34961765 BKKGUKSHPCTUGE-TXWITMCUSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CC[C@H](c1ccc(-c2ccc(O)c(C)c2)cc1)n1ccnc1 43022657 VPMJSXBNLXRLAP-GOSISDBHSA-N 292.382 4.564 0 1 CJAF CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](C)C1)[C@H]32 238777094 YQAGYTQXUDVZAQ-PNHOKKKMSA-N 294.442 4.695 0 1 CJAF c1ccc(Sc2ccc3nc(C4CCC4)[nH]c3c2)cc1 586884247 MGUOLGSTLTUINC-UHFFFAOYSA-N 280.396 4.982 0 1 CJAF C[C@H](Cc1ccccc1)c1cc2c3c(cccc3n1)CC2 587213605 JPEKQOUOAUWGIX-CQSZACIVSA-N 273.379 4.680 0 1 CJAF CC(C)(C)C1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2 26970932 ZPNRSRRALAAVRY-QWHCGFSZSA-N 292.426 4.839 0 1 CJAF CCCCC/C=C\C/C=C\C[C@H]1O[C@@H]1CCCCC(=O)O 34961775 OZPPQSOXVISEGQ-PWLDWUNASA-N 294.435 4.872 0 1 CJAF O=C1c2ccccc2/C(=C/c2cccs2)c2sccc21 35080120 FPCBBNIBAOWOSN-GDNBJRDFSA-N 294.400 4.943 0 1 CJAF CCCCCCc1ccc(-c2ccc(O)c(OC)c2)o1 40847300 PHQNTQLWXSUOLC-UHFFFAOYSA-N 274.360 4.784 0 1 CJAF CC/C(=C(/CC)c1cc(O)cc(O)c1)c1ccc(O)cc1 59778250 KEEHONPEZXWUDM-ISLYRVAYSA-N 284.355 4.534 0 1 CJAF Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F 169325671 NXFIEIXVSJMOQL-UHFFFAOYSA-N 276.261 4.557 0 1 CJAF Oc1nc(Nc2ccccc2F)sc1C1CCCCC1 169720313 DHVHIYUQUBWXDJ-UHFFFAOYSA-N 292.379 4.779 0 1 CJAF CNc1cc(Cl)ccc1-c1nc2cc(C)c(C)cc2[nH]1 587067270 RCDNXTTWMMWQEF-UHFFFAOYSA-N 285.778 4.542 0 1 CJAF CC(C)(c1ccc(F)cc1)c1cc2c3c(cccc3n1)CC2 587214035 VHPYKEZHKIRTAK-UHFFFAOYSA-N 291.369 4.798 0 1 CJAF Cc1ccsc1C(=O)c1coc2ccc(Cl)cc12 587279143 OHRZTCNOJWIDHB-UHFFFAOYSA-N 276.744 4.687 0 1 CJAF CCCCOc1ccc2ccc(=O)oc2c1CCC(C)C 29482752 QAXNVFPZXXVLDN-UHFFFAOYSA-N 288.387 4.561 0 1 CJAF CCCC/C=C\CCCCc1cc(=O)c2ccccc2n1C 66251156 AQMHOXYECLHCGB-SREVYHEPSA-N 297.442 4.998 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(C)=O)c2c1 587639683 BLPWXKXJHSYHFI-QMMMGPOBSA-N 283.293 4.903 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(N(CC)CC)c2c1 587644065 ZOXILFHOKQLNMO-GFCCVEGCSA-N 258.409 4.836 0 1 CJAF FC(F)(F)c1cc(Cl)c2[nH]c(C=C3CCC3)nc2c1 587964942 JZRMVUJWQQOWDX-UHFFFAOYSA-N 286.684 4.802 0 1 CJAF Cc1ccn2c(Cc3ccccc3)c(-c3ccccc3)nc2c1 61921477 VDFZHNUSKGYHPR-UHFFFAOYSA-N 298.389 4.901 0 3 CJAF CN(C)CCCCOc1ccccc1/C=C/c1ccccc1 27731993 UBOMOXCJFCWPSI-CCEZHUSRSA-N 295.426 4.578 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586886559 CLZSMEHXPNQQCN-SDBXPKJASA-N 269.175 4.773 0 1 CJAF C[C@@H]1CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587207933 OVPQXTOVXIEUPA-GFCCVEGCSA-N 299.373 4.886 0 1 CJAF Cc1cccnc1-c1c(C)[nH]c2ccc(F)c(Cl)c12 587631978 OFBZQJPDVBRIGN-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF CCC[C@H](C)[C@@]1([C@H](C)CC)NCCc2cc(C)c(F)cc21 962149618 XDPKNPFNCZRMIT-ZRGWGRIASA-N 291.454 4.957 0 1 CJAF COc1cc(Cl)cc2cc(-c3ccc(F)cc3)oc12 1772610058 UMIAUZGBNWNURQ-UHFFFAOYSA-N 276.694 4.901 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCC=C(C)C 29312741 YUSJQZSBASGVQG-OJROSNHMSA-N 264.409 4.825 0 1 CJAF Fc1cc(F)cc(-c2cc3nc4ccccc4nc3s2)c1 299832990 XSRKSYJPVZRDTR-UHFFFAOYSA-N 298.317 4.790 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3c(OC)cccc3[nH]2)cc1 586880742 GRMSJAYBMVNWOT-UHFFFAOYSA-N 294.398 4.926 0 1 CJAF Clc1ccc(-c2nc3c(Cl)cccc3[nH]2)nc1Cl 587084248 KGWZCGGSNMTUSG-UHFFFAOYSA-N 298.560 4.585 0 1 CJAF Cc1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1C 587151681 UUPDNZIVYCOKSQ-YVMONPNESA-N 284.309 4.628 0 1 CJAF CCCc1c(-c2ccc(O)cc2)nc2cccc3c2c1CC3 587215823 NUGYDEAWUVOVBY-UHFFFAOYSA-N 289.378 4.659 0 1 CJAF CC(C)=C[C@@H](C)CC=CCOc1ccc2ccc(=O)oc2c1 2356627981 CNHODYMYYJAOIR-HNNXBMFYSA-N 298.382 4.720 0 1 CJAF COc1ccc(-c2nc3ccccc3o2)cc1C(F)(F)F 28964913 JQXLVFGWYBMIFZ-UHFFFAOYSA-N 293.244 4.522 0 1 CJAF CC[C@H](c1ccc(-c2ccc(OC)cc2)cc1)n1ccnc1 43022953 MXGGEXTWVYTKEG-LJQANCHMSA-N 292.382 4.558 0 1 CJAF COc1ccc(Nc2ccc(OC)c3ccccc23)cc1 60326565 OQDYZRIXHNPWFQ-UHFFFAOYSA-N 279.339 4.601 0 1 CJAF Cc1ccc([C@@H]2C[C@H]3CC[C@H]([C@H]2c2ccccc2)N3C)cc1 101971746 YJWQTICONBXOHT-MHTWAQMVSA-N 291.438 4.729 0 1 CJAF Cc1ccc2c(c1)C(=O)C[C@H](c1c[nH]c3ccccc13)S2 299839884 TXLYEHBACMGOMX-GOSISDBHSA-N 293.391 4.896 0 1 CJAF C[C@@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587206187 BGTDBOBAECEMNY-GFCCVEGCSA-N 299.373 4.571 0 1 CJAF c1ccc2c(c1)CCC[C@@H]2c1cnc2cccc3c2c1CC3 587214301 RMFOEGYWKOSHKM-KRWDZBQOSA-N 285.390 4.802 0 1 CJAF CC[C@@H](C)[C@H]1CCCc2c1nc1cccc3c1c2CC3 587214753 YDWSLFMCGXWOGZ-TZMCWYRMSA-N 265.400 4.799 0 1 CJAF Cc1c(-c2ccc(F)cc2O)[nH]c2ccc(F)c(Cl)c12 587629212 GAGSAWLANGNIHT-UHFFFAOYSA-N 293.700 4.781 0 1 CJAF COc1cc2nc(/C=C(\C)CCC=C(C)C)[nH]c2cc1F 587968133 PDZZTTCQAFNRCW-XYOKQWHBSA-N 288.366 4.860 0 1 CJAF CC/C=C\C[C@@H]1C(=O)CC[C@H]1CCCCCCCC(=O)O 13513962 BZXZFDKIRZBJEP-WGTGFREXSA-N 294.435 4.753 0 1 CJAF in-vitro C/C(=C\C=C\[C@@H](C)C[C@@H](C)CCCC(C)C)CO 59724900 LLOCFLMXYHTSSX-UABMGFTLSA-N 252.442 4.970 0 1 CJAF Oc1nc(Nc2ccccc2Cl)sc1C1CCCC1 169720327 VUZTZCDPUJJXMS-UHFFFAOYSA-N 294.807 4.903 0 1 CJAF COc1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1 586884656 WQHBSOIETJQGBO-UHFFFAOYSA-N 288.350 4.700 0 1 CJAF Cc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1C 586892910 YFLGKMSKFGBRDC-JXFKEZNVSA-N 288.394 4.551 0 1 CJAF c1ccc2cc3[nH]c(-c4ccoc4C4CC4)nc3cc2c1 586900675 DEXGHDGHXDQDAT-UHFFFAOYSA-N 274.323 4.854 0 1 CJAF O=C1C[C@H](CCC2CCCC2)Oc2c1ccc1c2CCCC1 587524873 OAOOXVCJYVGMAE-INIZCTEOSA-N 298.426 4.870 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1NC(=O)OC(C)(C)C 587631034 FYVMOZMWSSIEQA-UHFFFAOYSA-N 298.745 4.616 0 1 CJAF CCc1[nH]c2ccc([C@@H](C)CC)cc2c1C(=O)C(F)(F)F 587641220 LKSYWKMDGJLHIX-VIFPVBQESA-N 297.320 4.989 0 1 CJAF Cc1ccc([C@]2(C)CCC(=CBr)[C@@H]2C)c(O)c1 2356483528 NMLVDTALIABULP-XHDPSFHLSA-N 295.220 4.667 0 1 CJAF CC(C)CCC[C@H](C)C=C[C@@H](O)[C@H](C)CCCC(C)(C)O 2356806972 WBXMPRGDVDIIND-RCCFBDPRSA-N 298.511 4.943 0 1 CJAF Cc1cccc(CNc2cc3c(cn2)[nH]c2ccccc23)c1 72177338 WKNRPFDGPVSQRY-UHFFFAOYSA-N 287.366 4.637 0 1 CJAF CC(C)=CCC/C(C)=C/COc1cc2ccccc2oc1=O 84741764 OADHUMKVIIISRJ-RVDMUPIBSA-N 298.382 4.865 0 1 CJAF Cc1cc2c(c(C)c1Cl)C(=O)C[C@@H](c1ccccc1)O2 96927838 JIPBLNKOLNADAX-AWEZNQCLSA-N 286.758 4.663 0 1 CJAF C=C/C=C/CCCCCC(=O)OC/C=C/CCC 169622380 SBTGHFZCYIFQIH-OAPZVAQESA-N 250.382 4.579 0 1 CJAF Cc1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1 586883032 FSNIHADJDCCURV-UHFFFAOYSA-N 272.351 5.000 0 1 CJAF Fc1ccc([C@H]2C[C@H]2c2cc3c4c(cccc4n2)CC3)cc1 587212839 LHVJGWFBFAKBRG-IAGOWNOFSA-N 289.353 4.744 0 1 CJAF c1ccc(-c2ccc3c(c2)CCN[C@@H]3c2ccsc2)cc1 962666844 LUMLUAUPEHDDCB-LJQANCHMSA-N 291.419 4.650 0 1 CJAF Nc1sc2ccccc2c1Nc1cccc(Cl)c1 1857765706 VKGKDWMRTKHCHH-UHFFFAOYSA-N 274.776 4.881 0 1 CJAF CCC=CC=CC=CC=CCCCCC(=O)CCC(=O)O 2356285931 ZYOSGENSARGRME-UHFFFAOYSA-N 290.403 4.616 0 1 CJAF Cc1cc(CN(C)C)c2c(C)ccc(C(C)C)cc1-2 15119427 MMRMNHRLGPLGDM-UHFFFAOYSA-N 255.405 4.593 0 1 CJAF CCC[C@H](O)C/C=C\C/C=C/CCCCCCCC(=O)O 212439792 MZQXAWAWDWCIKG-VIBJRKNBSA-N 296.451 4.855 0 1 CJAF Cc1ccc(C)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc12 587113170 OYFYPQNCYFPVCA-UHFFFAOYSA-N 290.288 4.866 0 1 CJAF C[C@@H](CSc1ccc(F)cc1)c1nc2ccccc2[nH]1 587171929 VOTODHRINOYGHT-NSHDSACASA-N 286.375 4.598 0 1 CJAF CC(C)Cc1cnc2cccc3c2c1-c1ccccc1C3=O 587207497 LSVYQVZTILWFCD-UHFFFAOYSA-N 287.362 4.645 0 1 CJAF C[C@H]1C[C@@H](C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522830 HMSYMYVCAIYSHX-VTEUUUEMSA-N 298.426 4.726 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(CCN(CC)CC)c2c1 587643364 TUTYHNQATJPKFP-AWEZNQCLSA-N 286.463 4.874 0 1 CJAF CC(=O)c1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587969334 MRROYLNWEXYGEU-ZIAGYGMSSA-N 284.403 4.695 0 1 CJAF CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@H]2COC(=O)[C@@H]12 2356601112 JYGCZJWYAJTITQ-URKNILKWSA-N 288.431 4.659 0 1 CJAF C=CC(C)=CCC[C@H](C)Cc1cc(C(=O)OCC)co1 2356662121 CSOBPKZBMLCLBA-AWEZNQCLSA-N 276.376 4.547 0 1 CJAF Cc1ccc(C)c(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1 13671320 FIHNMKVFUZOQHU-UHFFFAOYSA-N 292.407 4.580 0 1 CJAF C[C@H](Sc1ccc(Br)cc1)c1ccccn1 26286719 ROIIAPWIQPXGSZ-JTQLQIEISA-N 294.217 4.697 0 1 CJAF Clc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21 29234563 WSCXBXLVTABYHD-DOTOQJQBSA-N 283.802 4.622 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C[C@H]2CC[C@H]1C2 100754091 SEZIHFJWRIWQIK-UMMJTKONSA-N 298.426 4.911 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccn(C(C)C)n1 587632290 SRFKPZTXNNHMEG-UHFFFAOYSA-N 291.757 4.713 0 1 CJAF Cc1cccc2nc(CC3CCC(C)(C)CC3)[nH]c12 587960118 FZBBVCOOUXKYBW-UHFFFAOYSA-N 256.393 4.630 0 1 CJAF C/C(=C/c1nc2ccc(F)c(C)c2[nH]1)C1CCCCC1 587969283 XSCNUGUSOCLTIV-KHPPLWFESA-N 272.367 4.994 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CO)[C@@H]1C 2356419826 FWRHLIVXPRUHSD-CETDPJCDSA-N 288.475 4.970 0 1 CJAF CCCCC1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2 26961518 OYAZICUJFWDDIM-CABCVRRESA-N 292.426 4.983 0 1 CJAF CC(=O)c1ccc2oc3ccc4c(c3c2c1)CCC(C)(C)O4 66058801 SNVQBLYUXBOGMA-UHFFFAOYSA-N 294.350 4.892 0 1 CJAF Cc1ccc(SCc2nc3ccc(C)cc3[nH]2)c(C)c1 586964525 GDWCBMDUZMPQFO-UHFFFAOYSA-N 282.412 4.780 0 1 CJAF CC(C)c1cnc2cccc3c2c1-c1ccccc1C3=O 587206601 FRUMEONBGNXNNM-UHFFFAOYSA-N 273.335 4.570 0 1 CJAF C[C@H]1[C@H](C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522017 FBDXQWNFFOGRQK-CKNLXJGOSA-N 298.426 4.726 0 1 CJAF c1cc2nc(CC3CCCCCC3)[nH]c2c2c1CCCC2 587961281 RDFKNOKLEMHNJH-UHFFFAOYSA-N 282.431 4.955 0 1 CJAF CCC=CCC=CC[C@H](O)CCCCCCCCC(=O)O 2356385303 WPPBDPYWQAWPCV-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF O=Nc1c(-c2c(O)[nH]c3c(F)cccc23)[nH]c2ccccc12 28710549 CURXWONZHCZVOV-UHFFFAOYSA-N 295.273 4.559 0 1 CJAF CC(C)=CCC/C(C)=C/COC(=O)CCc1ccccc1 33841707 RNXGADQWNZYSFZ-SAPNQHFASA-N 286.415 4.855 0 1 CJAF Cc1ccc2c(c1)c1c(n2C)-c2ccccc2SC1 40767120 OLUNDIDQAGIJHQ-UHFFFAOYSA-N 265.381 4.759 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccn(C(C)C)n1 587625963 AMQYIPYKAVOQHQ-UHFFFAOYSA-N 287.794 4.883 0 1 CJAF Cc1c(-c2cccc(N)c2)[nH]c2ccc(F)c(Cl)c12 587630753 CEQWCDVSTBGJRZ-UHFFFAOYSA-N 274.726 4.518 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(CCN(CC)CC)c2c1 587643375 TUTYHNQATJPKFP-CQSZACIVSA-N 286.463 4.874 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cncc(Cl)c3[nH]2)C1 587969308 LLBHOORVGVABRM-NXEZZACHSA-N 277.799 4.541 0 1 CJAF CC(C)=CCC/C(C)=C/C1=NO[C@](C)(c2cccs2)O1 72116825 UDZUBAMIVSTVEG-SICOMBFOSA-N 291.416 4.974 0 1 CJAF Cc1ccccc1CNc1cc2c(cn1)[nH]c1ccccc12 72175402 BKWWQRJEGUKPTR-UHFFFAOYSA-N 287.366 4.637 0 1 CJAF CCCC[C@@H](O)CCCCCCCc1ccc(O)c(C)n1 84634613 TZSCTOSDUYUBJK-QGZVFWFLSA-N 293.451 4.530 0 1 CJAF Nc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1 169717746 XUALHNPBDPDWEX-UHFFFAOYSA-N 288.350 4.869 0 1 CJAF CC1(C)CCCN(CCCc2cccc3cc(O)ccc23)C1 28711313 PZHDEYOXRGMVJB-UHFFFAOYSA-N 297.442 4.600 0 1 CJAF COc1cccc2c1oc1ccc3c(c12)C=CC(C)(C)O3 66156938 JKUFHAZOPKIWLO-UHFFFAOYSA-N 280.323 4.779 0 1 CJAF Cc1ccc(/C=C\c2nc3ccc(F)c(C)c3[nH]2)cc1F 587146851 YLPGRSHXLROWEN-YVMONPNESA-N 284.309 4.628 0 1 CJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(Cl)c3[nH]2)c1 587162194 ULSDNEVNDDSMMK-RYUDHWBXSA-N 286.737 4.627 0 1 CJAF c1ccc2c(-c3c[nH]nc3-c3c[nH]c4ccccc34)c[nH]c2c1 653863964 MYFIYBXVIVFRJR-UHFFFAOYSA-N 298.349 4.706 0 1 CJAF N=c1[nH]c(-c2ccc3sc4ccccc4c3c2)cs1 1857757399 RADKRIZFDNEZNI-UHFFFAOYSA-N 282.393 4.591 0 1 CJAF CC(=CCC[C@H](C)O)CCC[C@@H](C)CC(=O)CC(C)C 2356509912 GDRMRPKWVXLGBG-SJORKVTESA-N 282.468 4.905 0 1 CJAF C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@@]2(C)CCCC=C12 14946916 SNJUIXSSEIVANC-MXEWAXEUSA-N 288.475 4.946 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@]43C)[C@@H]1CCC2=O 16809396 AFGDPPHTYUQKOF-FYAJOAKPSA-N 272.432 4.908 0 1 CJAF c1ccc(NC[C@H]2CCc3ccc4ccccc4c3O2)cc1 169333230 QLGHCJLBBWDUEK-GOSISDBHSA-N 289.378 4.646 0 1 CJAF Cc1ccc(/C=C/c2nc3c(C)ccc(C)c3[nH]2)cc1F 587146452 MMBQPPRGJJYZHL-CMDGGOBGSA-N 280.346 4.798 0 1 CJAF CCN(CC)c1ncnc2scc(C3CCCCC3)c12 1857605227 XRONWRAUPCLAHB-UHFFFAOYSA-N 289.448 4.585 0 1 CJAF CCCCN(C)Cc1coc(-c2cccc3ccccc23)n1 72186320 XRZMAMQNMJZJNY-UHFFFAOYSA-N 294.398 4.727 0 1 CJAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2c2ccccc2)N3C)cc1 100803503 YJWQTICONBXOHT-NCYKPQTJSA-N 291.438 4.729 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2ccc(F)cc2[nH]1 586884845 ZOEXUHIEIRFMJM-UHFFFAOYSA-N 276.314 4.831 0 1 CJAF CCC[C@@H](c1nc2c(Cl)c(Cl)cnc2[nH]1)C(C)C 587955396 OMMCDRCQWMJGNO-MRVPVSSYSA-N 286.206 4.804 0 1 CJAF Cc1c2n(c3ccccc13)C[C@@H](C)O[C@H]2c1ccc(F)cc1 653822799 BUHCQRGRPHBFTP-BLVKFPJESA-N 295.357 4.597 0 1 CJAF Cc1c(F)ccc2c1[C@]1(CCCC[C@H]1C(C)(C)C)NCC2 962142877 GRHIAYLYPRODQN-QFBILLFUSA-N 289.438 4.711 0 1 CJAF CCN1c2ccccc2Sc2ccc(Cl)cc21 166415868 TVZLEZONTCUEIW-UHFFFAOYSA-N 261.777 4.963 0 3 CJAF in-vitro CC1=C[C@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 4104284 MFIWVSVHCBTSPZ-JVPBZIDWSA-N 263.384 4.655 0 1 CJAF CCCCN(Cc1ccccc1)C(=O)Nc1cccc(C)c1 26402873 QUMQURXEFSSGLJ-UHFFFAOYSA-N 296.414 4.829 0 1 CJAF C1=C(/C=C/C=C/c2ccccc2)COc2ccccc21 64499473 LEKSIQXOLVREIN-ZVSIBQGLSA-N 260.336 4.732 0 1 CJAF C/C(=C\CN1CCCCC1)c1ccc2ccccc2c1 73196487 DMSHNFMYWOCPPA-LFIBNONCSA-N 265.400 4.729 0 1 CJAF CC(C)=CCC/C(C)=C/COc1cccc2oc(=O)ccc12 84731966 KRYXJBRXTZUNQA-NTCAYCPXSA-N 298.382 4.865 0 1 CJAF Oc1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1 103225116 ITYVMPQOIASLBW-UHFFFAOYSA-N 286.334 4.603 0 1 CJAF C[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)O)[C@@H]3CC1)C2 238760585 JOMYKTZBSWJUJD-UIWVKPTASA-N 274.448 4.700 0 1 CJAF C[C@]12C=C[C@@]3(CC[C@@H]4[C@@](C)(O)CCC[C@@]4(C)[C@@H]3CC1)C2 238778070 JOMYKTZBSWJUJD-YCOHNSLCSA-N 274.448 4.700 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cc(C)cc(Br)c2[nH]1 586892723 VVGHHCPCQHSZMU-YMTOWFKASA-N 293.208 4.537 0 1 CJAF Oc1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587026706 HFBYXLMUAJSCAY-UHFFFAOYSA-N 292.363 4.664 0 1 CJAF Cc1c(F)cc(-c2nc3cc4ccccc4cc3[nH]2)cc1F 587132886 KMWKZSMEIYMARY-UHFFFAOYSA-N 294.304 4.970 0 1 CJAF CCC=CCC[C@@H](O)CC=CCCCCCCCC(=O)O 2356628316 OKIDIWHWTIMACU-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF COc1ccc2nc(-c3ccc(Cl)cc3)sc2c1 13831166 IAOQAZIOISGMFF-UHFFFAOYSA-N 275.760 4.625 0 1 CJAF CC(/C=C/C=C/c1ccc2cccccc1-2)=C(/F)C(=O)O 26837934 GMOIUNOGGRBLDV-ZYGGPICOSA-N 282.314 4.689 0 1 CJAF c1ccc(CN[C@@]23CCCCC[C@H]2Cc2ccccc23)cc1 27730294 JNQXJSHFCVCZTG-FPOVZHCZSA-N 291.438 4.808 0 1 CJAF CCOc1cc(-c2nc3ccc(Cl)cc3[nH]2)ccc1C 587778703 PUYGUFDMECURGG-UHFFFAOYSA-N 286.762 4.590 0 1 CJAF CCCCCn1c2cc(OC)ccc2c2ccnc(C)c21 1857560297 IYOCDYDCSSAFCW-UHFFFAOYSA-N 282.387 4.697 0 1 CJAF COc1cc(O)c(CC=C(C)C)c(-c2ccccc2)c1 15114973 PTYPSSDJRRJWKD-UHFFFAOYSA-N 268.356 4.577 0 1 CJAF CC1=Nc2ccccc2C[C@H](c2ccc(Cl)cc2)N1C 100889724 NVHDTOMYYIYQIC-QGZVFWFLSA-N 284.790 4.619 0 1 CJAF Cc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1 587027796 KESCQSDPWFWXAN-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF Cc1cc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2cc1Cl 587132961 MSJRWHNDDILGET-UHFFFAOYSA-N 292.716 4.778 0 1 CJAF CC1(C)CCC2(CC1)c1c(F)cccc1C[C@@H]1CCCN12 963093422 BPGGZSCOMCVQHC-HNNXBMFYSA-N 287.422 4.642 0 1 CJAF CCCCCC(C)=CCc1oc(=O)c(C)c(O)c1CCC 2356611874 MIXQIMNQZANDMA-UHFFFAOYSA-N 292.419 4.675 0 1 CJAF Fc1ccccc1-c1nc2ccccn2c1-c1ccccc1 42829034 WVAFMCBJDSSIOA-UHFFFAOYSA-N 288.325 4.807 0 1 CJAF CCC[C@H](C)CCCCCCC[C@@H](C)C(=O)OC 238733756 CTQHJBHAWAQIFV-LSDHHAIUSA-N 256.430 4.962 0 1 CJAF Clc1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cn1 586880102 KZSUKMJQNNTWIT-UHFFFAOYSA-N 283.762 4.546 0 1 CJAF CC(C)[C@H]1CC[C@]2(C1)NCCc1c(Cl)cc(Cl)cc12 963115174 ZQWVOCRDKLLEAD-MEDUHNTESA-N 298.257 4.791 0 1 CJAF CCC1=C[C@H]2Cc3nc4cc(C)ccc4c(N)c3[C@@H](C1)C2 13799820 FWOPZBFHVIAVRG-KGLIPLIRSA-N 278.399 4.512 0 1 CJAF CN(C)CCCCOc1ccc(/C=C/c2ccccc2)cc1 27728816 SEUJKTIFJAHTLD-ZHACJKMWSA-N 295.426 4.578 0 1 CJAF CN(C)Cc1ccccc1Oc1ccc(Cl)cc1Cl 29129913 UOPYFDKQWMFBDI-UHFFFAOYSA-N 296.197 4.847 0 1 CJAF CC1(C)C(=O)CC[C@@]2(C)[C@H]3C[C@@H]4[C@@H]5C[C@@]3(CC[C@@H]12)C[C@@]54C 34498919 DVXUPVLGDAAEFK-ULSGCFHNSA-N 286.459 4.844 0 1 CJAF COc1ccc(-c2sc3ccccc3c2OC)cc1 34590709 NHIKMAPYSZXBRO-UHFFFAOYSA-N 270.353 4.586 0 1 CJAF Clc1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1 40380389 FHZMWDRXYFGGNB-CQSZACIVSA-N 297.789 4.706 0 1 CJAF CCCCCCc1cc(=O)c(Oc2ccccc2C)cn1C 98209540 UMFLEDWOPZCDDL-UHFFFAOYSA-N 299.414 4.609 0 1 CJAF in-vitro CCCCC/C=C\[C@@H](O)/C=C/CCCCCCCC(=O)O 238766763 GIJZWHLTBMCTJV-APDCXERHSA-N 296.451 4.855 0 1 CJAF Clc1cccc2c1CCc1c-2nc2cccc3c2c1CC3 587209245 LPDYJTHZZNCUGD-UHFFFAOYSA-N 291.781 4.752 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C(F)F)c(C(C)=O)c2c1 587643891 YFGICDZAHGPCBO-QMMMGPOBSA-N 265.303 4.822 0 1 CJAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(CO)C3 2356522405 GNBQIHXGKWONGA-SAHLWMROSA-N 288.475 4.638 0 1 CJAF Clc1ccc2oc(CCC3CCCCC3)nc2c1 1659643 ICDWPKGFAQYKRM-UHFFFAOYSA-N 263.768 4.994 0 1 CJAF COc1ccc(O)cc1C/C=C(\C)CCC=C(C)C 35051094 BRUZURWUCYVNIU-RIYZIHGNSA-N 260.377 4.636 0 1 CJAF Nc1ccc2cc(-c3ccccc3C(F)(F)F)ccc2n1 84635043 PQRMRANNLMCJHJ-UHFFFAOYSA-N 288.272 4.503 0 1 CJAF CC(C)(C)c1ccc2nc(-c3ccc(F)c(F)c3)[nH]c2c1 587145976 YFZFFJNUYFAGOB-UHFFFAOYSA-N 286.325 4.806 0 1 CJAF Cc1sc2c(c1C)CCN[C@@]2(C)[C@@H](C)C1CCCCC1 963027328 PWEHRUWUCKUVNC-UGSOOPFHSA-N 291.504 4.942 0 1 CJAF O=C1C[C@H](Nc2ccccc2)c2c(Cl)sc(Cl)c21 5582843 ZPAAZSXHNMXTIS-QMMMGPOBSA-N 298.194 4.795 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3cnc(Cl)cc3[nH]2)cc1 586882216 WEYPBLVIWTZYOV-UHFFFAOYSA-N 299.805 4.966 0 1 CJAF Cc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1C 586886033 YYRSOKXGZOOLGR-XTDOFWJNSA-N 280.415 4.648 0 1 CJAF CCc1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2c1 587253742 OJHSQRVWFCOQQU-UHFFFAOYSA-N 287.366 4.528 0 1 CJAF CC(=O)c1c(-c2ccccc2Cl)[nH]c2cc(F)ccc12 587633312 ZESXKHQROACEGM-UHFFFAOYSA-N 287.721 4.830 0 1 CJAF COc1ccc2c(c1)[C@@]1(C=C(C)C[C@@H](C)C1)N(C(C)C)CC2 962046511 RFRZGUUSMXAGTG-UZLBHIALSA-N 299.458 4.533 0 1 CJAF CCCN1[C@@H]([C@H]2CC=CCC2)c2ccccc2C[C@H]1C 963231420 QZJJXKQCAMVJSC-GJYPPUQNSA-N 269.432 4.741 0 1 CJAF CC(=O)c1cc(O)c2c(c1)CC[C@@H]1C(C)(C)CCC[C@@]21C 2356330398 RHHCLVKJBROWMZ-VQIMIIECSA-N 286.415 4.625 0 1 CJAF CCOC(=O)[C@@]12CC(C)=C(C)C[C@H]1CCCc1ccccc12 1660934 ZXQVMOSXILCBRL-XLIONFOSSA-N 298.426 4.570 0 1 CJAF CC(C)C1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587523229 KGIXWUDCMMDHDE-UHFFFAOYSA-N 286.415 4.581 0 1 CJAF CC1(C)CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587527437 WBRDXGVHIWWXIQ-UHFFFAOYSA-N 298.426 4.870 0 1 CJAF CCCCC[C@@H](O)/C=C\C=C/CCCCCCCC(=O)O 31260119 HNICUWMFWZBIFP-DICWEVBBSA-N 296.451 4.855 0 1 CJAF CCc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1 587277823 DPFMGMNTWXFVNN-UHFFFAOYSA-N 284.742 4.880 0 1 CJAF Fc1cccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12 587967983 QWKJFYCHXXQTPP-UHFFFAOYSA-N 282.362 4.542 0 1 CJAF O=C(O)c1cc2c(s1)-c1ccc(Cl)c(Cl)c1CC2 653707463 YUQCZESEBJGXKU-UHFFFAOYSA-N 299.178 4.519 0 1 CJAF CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc(O)cc1)O2 2356580867 CWFOGDITMOXAQC-KPZWWZAWSA-N 296.366 4.671 0 1 CJAF Clc1ccc(-c2cc(-c3nc4ccccc4[nH]3)no2)cc1 13005094 VTIFIFSYELXOCM-UHFFFAOYSA-N 295.729 4.538 0 1 CJAF Cc1cc2c(cc1Br)[C@]1(C)CC[C@](C)(O2)[C@@H]1C 15216202 KUYRIOUUTKXVSM-KMUNFCNLSA-N 295.220 4.596 0 1 CJAF CNc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12 45351886 CSUBNOHVQCLNET-MVWRLGRASA-N 285.431 4.680 0 1 CJAF O=C(CCCc1ccccc1)n1c(=S)oc2ccccc21 72113186 RNYAXQPKKCKWFE-UHFFFAOYSA-N 297.379 4.627 0 1 CJAF CC(C)CCNc1cc(-c2ccc(C(C)(C)C)cc2)ncn1 82161356 WFBIDOWXSRBDBP-UHFFFAOYSA-N 297.446 4.899 0 1 CJAF Cc1cc(F)c2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586881995 ZYCXLGPNDZILHE-UHFFFAOYSA-N 280.346 4.945 0 1 CJAF Cc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cn1 587921462 YFSXWCMAYFPWQG-UHFFFAOYSA-N 286.787 4.834 0 1 CJAF N=S1(=Nc2ccc(C(F)(F)F)cc2)CCCCC1 1772582633 ZPRRHTLUXWNUOU-UHFFFAOYSA-N 276.327 4.621 0 1 CJAF Cc1ccc([C@H]2[C@@H](c3ccccc3)C[C@@H]3CC[C@H]2N3C)cc1 13676202 PSPJUVHWZINCFD-BQJUDKOJSA-N 291.438 4.729 0 1 CJAF C1=C\CCCCCC[n+]2cccc(c2)CCCCCC/1 96933297 ZILIUGSYNAHCPV-UPHRSURJSA-N 272.456 4.987 0 1 CJAF CCC(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@@]21C 2356395947 XRVZGZUAENLSAB-RZAIGCCYSA-N 288.387 4.501 0 1 CJAF COc1cc(C)c(O)c(C/C=C(\C)CCC=C(C)C)c1 15120590 XKPAGCGTQMRIAP-NTEUORMPSA-N 274.404 4.944 0 1 CJAF O=Cc1ccc(Oc2csc3ccccc23)cc1 45358086 MGRRFFNZBGUMST-UHFFFAOYSA-N 254.310 4.506 0 1 CJAF Cc1cc(Oc2cccc(O)c2)cc(-c2ccccc2)n1 95576518 SJHYRSDSTDNDIP-UHFFFAOYSA-N 277.323 4.555 0 1 CJAF in-vitro CCC/C=C\C[C@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1CCC 169348145 SUDNLMFSQNLVOW-ANIPRKEASA-N 299.462 4.739 0 1 CJAF c1ccc(CCc2ccc(Cc3ccccc3)o2)cc1 238739028 KEYXQHNZQSBZTO-UHFFFAOYSA-N 262.352 4.656 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)(C(CC)CC)CC2=O 587479389 DDWLPKCYGRUHKL-SFHVURJKSA-N 290.403 4.505 0 1 CJAF CC(=C[C@](O)(c1cccs1)C(F)(F)F)c1ccccc1 2356319911 RPGQULIVBFQFCX-AWEZNQCLSA-N 298.329 4.602 0 1 CJAF CC(C)=CCCC(C)=CCOC(=O)CCC(C)C 2356725310 DUFDVHTVEPGEQM-UHFFFAOYSA-N 252.398 4.659 0 1 CJAF CCCCCc1c(C)nc(C)c(CO)c1-c1ccccc1 13437741 FMKSMJOWDSQAAW-UHFFFAOYSA-N 283.415 4.590 0 1 CJAF COc1cc(-c2ccccc2)cc(O)c1CC=C(C)C 14488299 YLHIMUFBHPWZQA-UHFFFAOYSA-N 268.356 4.577 0 1 CJAF Cc1cc(C2=C(c3ccccc3)C[C@H]3CC[C@H]2S3)on1 101388710 DNNGDLSNRHAHQR-CZUORRHYSA-N 283.396 4.562 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@]3(C=C4CO)CC[C@H]12 102236071 BYNLGAZDLCEGRX-TUKTXDRWSA-N 288.475 4.948 0 1 CJAF CC(C)C1=CC2=CC[C@@H]3[C@@](C)(O)CCC[C@]3(C)[C@@H]2CC1 238770199 YRENCKMFLPPZCM-HCXYKTFWSA-N 274.448 4.866 0 1 CJAF FC(F)(F)c1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587025708 NDMUPBYWQRXOEH-DAFODLJHSA-N 294.301 4.814 0 1 CJAF c1ccc([C@@H]2CCc3c(nc4cccc5c4c3CC5)C2)cc1 587215218 JPSAXZDBYGDDJO-MRXNPFEDSA-N 285.390 4.606 0 1 CJAF Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)s1 587278013 CCCNFVSTUIZOAR-UHFFFAOYSA-N 276.744 4.687 0 1 CJAF CC(C)c1[nH]c2c(C(=O)O)cccc2c1-c1ccc(F)cc1 587637789 JDAAIHWVTZGSTC-UHFFFAOYSA-N 297.329 4.796 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2cccc(F)c2[nH]1 587967219 IVCBQHNCYSPTLL-ZRDIBKRKSA-N 258.340 4.852 0 1 CJAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)[C@H](O)CC[C@@]21C 2356341408 NUHBHAAXQHHOMG-NSHGMRRFSA-N 286.459 4.558 0 1 CJAF c1ccc(Nc2ncnc3ccc(-c4ccoc4)cc23)cc1 4258410 YDAUQGZDWACRBI-UHFFFAOYSA-N 287.322 4.633 0 1 CJAF CCCc1ccc(C[C@@H](C)NCCCc2ccccc2)cc1 13822208 IYCNMVMGJNCFOH-GOSISDBHSA-N 295.470 4.793 0 1 CJAF Cc1cc(O)cc2c1-c1ccc(O)c(C)c1O[C@@H]2CC(C)C 28570453 XRCMQBQDKLVHIO-QGZVFWFLSA-N 298.382 4.861 0 1 CJAF CCC[C@H](CCC[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042469 KHMQKUPBKNZCAL-YYIAUSFCSA-N 280.452 4.961 0 1 CJAF Cc1nccn1[C@H](c1ccccc1)c1cc2ccccc2o1 95592941 ZYEXBFPXGDHSSB-LJQANCHMSA-N 288.350 4.575 0 1 CJAF c1ccc(-c2nc3n(c2-c2ccccc2)CCCS3)cc1 103295127 LTCFMAIZZMGABT-UHFFFAOYSA-N 292.407 4.713 0 1 CJAF Cc1cnc2nc(-c3ccc(-c4ccc(C)o4)cc3)[nH]c2c1 586905691 YVTQJDADCRAZDE-UHFFFAOYSA-N 289.338 4.502 0 1 CJAF Cc1cc(C(=O)c2coc3ccc(Cl)cc23)cs1 587278526 IGKRAUHUGIWQHG-UHFFFAOYSA-N 276.744 4.687 0 1 CJAF COc1ccc2oc3c(c2c1)[C]1OC(C)=CC1=C(C)C=C3 2356851793 QJYQXZSRTSJSON-UHFFFAOYSA-N 279.315 4.599 0 1 CJAF CC1=CC[C@H](c2nnc(C)o2)[C@H](c2ccc(Cl)cc2)C1 209424 YWMNEGVRHHKARE-GJZGRUSLSA-N 288.778 4.639 0 1 CJAF CCCCc1ccc(CCCC[n+]2ccc(C)cc2)cc1 45393936 GUEIZLZEEIFLFC-UHFFFAOYSA-N 282.451 4.648 0 1 CJAF CCC/C=C/C=C/c1nc2cccc(OC)c2n2cccc12 169340787 LVPQNVBJLNNCAJ-WEYXYWBQSA-N 292.382 4.866 0 1 CJAF CC[C@@H](C)[C@H]1O[C@@H](C)CC(Cl)=C1[Si](C)(C)C 195263559 MCNXFAZXOKURMZ-JFGNBEQYSA-N 260.881 4.580 0 1 CJAF CCC[C@@H](c1nc2ccc3nc(C)ccc3c2[nH]1)C(C)C 587956267 PSJNCWCAYFEPFR-CYBMUJFWSA-N 281.403 4.959 0 1 CJAF O=C(O)CCCCCCc1cc(-c2ccccc2)cs1 26942072 UVQZNNUZPYPTRA-UHFFFAOYSA-N 288.412 4.993 0 1 CJAF Cc1c(-c2cc(F)ccc2O)[nH]c2c(C)cc(Cl)cc12 587624582 NALBUDSKCBGTFC-UHFFFAOYSA-N 289.737 4.950 0 1 CJAF CC[n+]1c(/C=C2/C=C(C)C[C@@H](C)C2)sc2ccccc21 241914 OTYHHPGJORTTBO-QAALXFNPSA-N 284.448 4.968 0 3 CJAF c1ccc(Nc2nc(-c3ccco3)nc3ccccc23)cc1 6709925 QXNYTEGOGSNTPC-UHFFFAOYSA-N 287.322 4.633 0 1 CJAF CN[C@@H]1C[C@H](c2ccc(Cl)cc2Cl)c2ccccc21 29481786 FZVZQSNRXRBRNV-GOEBONIOSA-N 292.209 4.790 0 1 CJAF Cc1c(-c2ccncc2)sc2ccc(Cl)cc12 49033250 WRMSCOBQKNUWGB-UHFFFAOYSA-N 259.761 4.925 0 1 CJAF c1ccc(-c2ccc3c(c2)[C@@H]2CN[C@@H](C3)c3ccccc32)cc1 100739989 GBGHMSHQSMNGHA-YADHBBJMSA-N 297.401 4.686 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cccc(Cl)c4c(N)c3[C@@H](C1)C2 100869882 CCZAEYNRTVFBFH-RYUDHWBXSA-N 298.817 4.857 0 1 CJAF Fc1cccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12 587085188 MTRBYPDGQFKFGM-UHFFFAOYSA-N 297.720 4.571 0 1 CJAF c1cc2c3c(c4c(nc3c1)C1C[C@@H]3CC4C[C@H](C1)C3)CC2 587215420 NGZYDYXGKMQHFG-AVJIGQEQSA-N 275.395 4.724 0 1 CJAF COc1cccc([C@@H](C)Cc2nc3c(C)ccc(C)c3[nH]2)c1 587930030 FPUVCUWETVPPOP-AWEZNQCLSA-N 294.398 4.535 0 1 CJAF Clc1ccc(-n2c(-c3ccccc3)cnc2Cl)cc1 1772628456 KPOBJGRISMWAMT-UHFFFAOYSA-N 289.165 4.846 0 1 CJAF c1ccc2[nH]c(-c3nc4ccccc4c4cc[nH]c34)cc2c1 1857634293 OZFANKNGXCQZMT-UHFFFAOYSA-N 283.334 4.864 0 1 CJAF CCCCCC=C[C@H](O)CCCCCC[C@@H]1CCC(=O)O1 2356560254 RAXOXVFTKUDLED-DLBZAZTESA-N 296.451 4.530 0 1 CJAF C=Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12 13645126 VNGNAISMEPJWAM-UHFFFAOYSA-N 280.298 4.700 0 1 CJAF CC(C)=CCN1CCC[C@@]2(c3ccccc3)CC[C@@H]1C2 29307316 YLFOLZWIHQMIHW-RTBURBONSA-N 269.432 4.539 0 1 CJAF Clc1cccc(Oc2ccccc2C2CCNCC2)c1 45301046 QHHWSRAVBLCPAI-UHFFFAOYSA-N 287.790 4.599 0 1 CJAF in-vivo C[C@]12CC[C@H](P(=O)=O)CC1=CCc1cc(Cl)ccc12 169728513 IGXYKZRXYLEVKJ-ZFWWWQNUSA-N 294.718 4.806 0 1 CJAF C[C@H]1CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587207935 OVPQXTOVXIEUPA-LBPRGKRZSA-N 299.373 4.886 0 1 CJAF Cc1c(-c2ccc(Cl)c(N)c2)nc2cccc3c2c1CC3 587209821 YKXSFCFDMGFQER-UHFFFAOYSA-N 294.785 4.544 0 1 CJAF CC(C)[C@H]1CC[C@@]2(C1)NCCc1c(Cl)cc(Cl)cc12 963115176 ZQWVOCRDKLLEAD-ZBEGNZNMSA-N 298.257 4.791 0 1 CJAF C1=C(CCCCc2ccccc2)COc2ccccc21 1772635786 VLONPSZWQMBQJT-UHFFFAOYSA-N 264.368 4.875 0 1 CJAF CCC=CC[C@@H]1C(=O)CC[C@H]1CCCCCCCC(=O)O 2356666554 BZXZFDKIRZBJEP-CVEARBPZSA-N 294.435 4.753 0 1 CJAF CN(C)C1=C2C=CC=C[C@H]2/C(=C2/C=Cc3ccccc32)C=C1 36381106 UNSPDTPVYIUDOF-NSURYPBFSA-N 285.390 4.595 0 1 CJAF CN1[C@H](Cc2ccccc2)CCC[C@@H]1CCc1ccccc1 40859971 OTWMGUPSXZWXPS-RTWAWAEBSA-N 293.454 4.715 0 1 CJAF CC(C)=CCC/C(C)=C/C1=NO[C@H](c2cccs2)O1 72118449 AYGIYNVCOBTMHA-HBIYDYFMSA-N 277.389 4.800 0 1 CJAF CCC/C(=C\Cl)C/C=C/CCC(=O)NCCC(C)C 73199032 WHDZTXRZTFGPRJ-HQYXJCMVSA-N 285.859 4.798 0 1 CJAF Cc1ccc(C)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc12 587151448 HXBUHPLOFFNKQG-OLZOCXBDSA-N 298.336 4.729 0 1 CJAF CC(C)c1ccc2c(c1)c1c3n2C=CN(C)[C@H]3CCC1 2356829216 IVYPQHRHBPTOTR-KRWDZBQOSA-N 266.388 4.516 0 1 CJAF CC/C=C/C[C@@H](O)/C=C/C=C\CCCCCCCC(=O)O 14494716 KLLGGGQNRTVBSU-HDCNYQBVSA-N 294.435 4.631 0 1 CJAF COc1cc(/C=C\c2ccc(Cl)cc2)cc(OC)c1 27645057 VPHHOTWBLKKBBT-ARJAWSKDSA-N 274.747 4.528 0 1 CJAF c1ccc2c(c1)CCC[C@@H]1CN(C3CCCCC3)CC[C@H]21 34742152 WUIUYDKHVQFQDG-XLIONFOSSA-N 283.459 4.761 0 1 CJAF O=C(CCCCCCc1ccccc1)c1ncc(Cl)o1 36079964 QNUCWFLOTJVEJU-UHFFFAOYSA-N 291.778 4.704 0 1 CJAF CC/C(=C\c1ccc(OCCN(C)C)cc1)c1ccccc1 90186566 QGSYSFZVTKNAOI-FBMGVBCBSA-N 295.426 4.578 0 1 CJAF CC1=C(/C=C/C=C/C=C/C=C/CN)C(C)(C)CCC1 1857598608 MZLMLNVUJMQXJF-IGEUGCNCSA-N 257.421 4.697 0 1 CJAF CC[n+]1c(C=C2C=C(C)C[C@@H](C)C2)sc2ccccc21 1857621651 OTYHHPGJORTTBO-CQSZACIVSA-N 284.448 4.968 0 1 CJAF CCCC[C@H](CCOC(=O)CC[C@@H]1CC=CCC1)COC 2356787002 BEBQWZBODPCAIK-IAGOWNOFSA-N 296.451 4.509 0 1 CJAF CC[C@@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@H]2[C@H]1C 5955609 UGIZFEGQSXWSAF-XGWTYTTDSA-N 258.405 4.884 0 1 CJAF CCCCn1ccc2cc(-c3ccc(C(=O)O)cc3)ccc21 29347081 DARAXCSEAMMMBJ-UHFFFAOYSA-N 293.366 4.807 0 1 CJAF O=C(N1CCCCC1)N1c2ccccc2Oc2ccccc21 95576404 HNINKSFKXWRWSY-UHFFFAOYSA-N 294.354 4.536 0 1 CJAF O/N=c1\cc(-c2ccc3ccccc3c2)oc2ccccc12 117400078 FKYFKSACTNKHHU-LVZFUZTISA-N 287.318 4.543 0 1 CJAF CC(C)/C=C\c1c(O)cc(/C=C/c2ccc(O)cc2)cc1O 215401816 XTDKVQYWANHUFS-IMXHIACISA-N 296.366 4.643 0 1 CJAF Clc1nccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586879110 DXZWLHSLQUPTOA-UHFFFAOYSA-N 283.762 4.546 0 1 CJAF CC/C(=C/c1nc2ccc(C)nc2[nH]1)c1ccc(C)cc1 587965510 AROAKLWKMRIVQW-KAMYIIQDSA-N 277.371 4.525 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2ccc(Cl)nc2[nH]1 587969504 YIPAQXOLOCDQQT-PKNBQFBNSA-N 275.783 4.761 0 1 CJAF CCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 29124343 IWAZRTQOOAVKDN-NVXWUHKLSA-N 260.421 4.783 0 1 CJAF in-vivo O=C1CCC2(CCCCC2)c2sc(-c3ccncc3)cc21 84634456 WPADQSHTSUGGIR-UHFFFAOYSA-N 297.423 4.989 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2cncc(Cl)c2[nH]1 586884811 ZBVJLTHWOKMTKT-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF Cc1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1C 587151679 UUPDNZIVYCOKSQ-VMPITWQZSA-N 284.309 4.628 0 1 CJAF Cc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cc1F 587967648 QAMRZUTZXCQSOY-UHFFFAOYSA-N 296.389 4.850 0 1 CJAF CC(C)c1cccc(-c2ccc([C@H](C)C(=O)O)cc2F)c1 26840799 JFTSEFMQALEAKR-LBPRGKRZSA-N 286.346 4.804 0 1 CJAF COc1ccc(-c2ccc3c(O)cccc3c2)c(C)c1 73160503 MUXWFOIKCUPEEZ-UHFFFAOYSA-N 264.324 4.529 0 1 CJAF C(=C/c1n[nH]c2cc(-c3cccnc3)ccc12)\c1ccccc1 167125765 OTPYKBFGSVVMDW-DHZHZOJOSA-N 297.361 4.795 0 1 CJAF CCCc1cc(-c2nc(-c3cccc(F)c3)cs2)ccn1 299828596 OAFLZKCNDORIIU-UHFFFAOYSA-N 298.386 4.964 0 1 CJAF CC[C@@H]1CC[C@@H](C)c2c1nc1cccc3c1c2CC3 587214728 XGZZMNMTPUMIMO-VXGBXAGGSA-N 251.373 4.724 0 1 CJAF Cc1cccc2c1[C@@H](C)c1c-2nc2cccc3c2c1CC3 587215238 KBDZHDYMZSZVBB-GFCCVEGCSA-N 271.363 4.774 0 1 CJAF Cc1cc(-c2nc3cccc4c3c(c2C)CC4)c(C)s1 587216895 PUCUQGHYRUKHNW-UHFFFAOYSA-N 279.408 4.987 0 1 CJAF O=C(NCCCC1CCCCC1)NCCC1CCCCC1 1675931075 PMQABNJLYXLCHV-UHFFFAOYSA-N 294.483 4.617 0 1 CJAF CC(C)(C)Oc1cc(O)cc(/C=C/c2ccccc2)c1 1857636241 XVJYJFQDNONLNL-MDZDMXLPSA-N 268.356 4.740 0 1 CJAF Cc1ccc([C@@H]2C[C@@H]3CC[C@H]([C@@H]2c2ccccc2)N3C)cc1 13676200 YJWQTICONBXOHT-UWHLTILDSA-N 291.438 4.729 0 1 CJAF Fc1ccc(-n2ncc3cc(-c4ccccc4)ccc32)cc1 49785455 CYDLCUXCVZSTJQ-UHFFFAOYSA-N 288.325 4.832 0 1 CJAF CC[C@@H](O)/C=C\C=C\C/C=C\CCCCCCCC(=O)O 238783511 ILSZLGCGBGSHFR-YSRRAOTESA-N 294.435 4.631 0 1 CJAF CC(C)Oc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587026837 YKJQDMUPUOCDMC-ZZXKWVIFSA-N 284.384 4.582 0 1 CJAF CCCC/C=C/c1nc2cccc(OC(F)(F)F)c2[nH]1 587966850 YNTUEIBPEDZVOW-WEVVVXLNSA-N 284.281 4.665 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@H]1CC[C@H]2O 1857536527 ADWFPYROOHCVON-WXJALIKYSA-N 274.448 4.700 0 1 CJAF Oc1ccc(C2=C(c3ccc(O)cc3)C3CCC2CC3)cc1 13644966 NVASIMIVHIFTEL-UHFFFAOYSA-N 292.378 4.829 0 1 CJAF Cc1cc(C(C)(C)C)ccc1SCC(=O)C(F)(F)F 13859424 MTWFCFMADXNPDZ-UHFFFAOYSA-N 290.350 4.516 0 1 CJAF Clc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586883286 AKHJTGKCDUZPCL-KSSFIOAISA-N 294.785 4.588 0 1 CJAF Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2c1 587109710 MKZGNIQXXYDLMF-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF Cc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1C 587153376 ZESSAXULJAVMLU-STQMWFEESA-N 298.336 4.729 0 1 CJAF Cc1ccc2[nH]c3c(c2c1)Cc1c-3nc2cccc3c2c1CC3 587211431 GDXODLGYYYZBQJ-UHFFFAOYSA-N 296.373 4.694 0 1 CJAF CCCc1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587630108 RVXBXFFJTZBYFZ-UHFFFAOYSA-N 279.664 4.932 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(C)cc2[nH]1 587952578 UBQAFCMPBNGVAV-QEORTHHSSA-N 286.419 4.918 0 1 CJAF CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21 13807213 GWVXIZZBPQQVGK-VOTSOKGWSA-O 297.466 4.935 0 1 CJAF CC(C)=CCOc1cc(Nc2nccs2)ccc1C 28569367 ZRCOUBBFKQRZLG-UHFFFAOYSA-N 274.389 4.540 0 1 CJAF CN(C)CCCCN1c2ccccc2Sc2ccccc21 53156334 GULBNCLSXNTDGC-UHFFFAOYSA-N 298.455 4.631 0 1 CJAF CC/C=C\C[C@H]1O/C1=C/C=C\CCCCCCCC(=O)O 59206156 YZBZORUZOSCZRN-AAAVIFOBSA-N 292.419 4.997 0 1 CJAF in-vitro CCCOc1ccc(-c2cc(=O)c3ccccc3s2)cc1 66111734 YWSCOYAXVKONRZ-UHFFFAOYSA-N 296.391 4.717 0 1 CJAF CCc1c([C@H]2CCOC(C)(C)C2)nc2cccc3c2c1CC3 587215158 CDLFDXWTBSMPEB-AWEZNQCLSA-N 295.426 4.568 0 1 CJAF CC1=CC[C@@]2(C=C1)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1 1857538854 MJIQEQHXZPYDAR-LZLYRXPVSA-N 274.404 4.570 0 1 CJAF CC(=O)O[C@]1([C@@H](C)CCC=C(C)C)CC=C(C)CC1 2356538851 SSZKEZJCEMSICL-DOTOQJQBSA-N 264.409 4.801 0 1 CJAF CSc1nccc(-c2sc3scc(C)c3c2C)n1 6223646 ZHMQQHSUGZZINS-UHFFFAOYSA-N 292.454 4.759 0 1 CJAF Fc1ccc(-c2[nH]c(=S)[nH]c2-c2ccc(F)cc2)cc1 20593992 KWFORLMWRZCJOS-UHFFFAOYSA-N 288.322 4.684 0 1 CJAF CCCCCC[C@@H]1CC[C@@H]2CCCC[C@@]23CC[C@H](CO)N13 38684007 HZBRTYLAHHYKNB-WJFTUGDTSA-N 293.495 4.505 0 1 CJAF CC(C)(C)c1ccc2nccc(Nc3cccc(O)c3)c2c1 45168632 YLGOFBVUMIJIPS-UHFFFAOYSA-N 292.382 4.982 0 1 CJAF CCC1=NC[C@H](C)[C@@](Cc2ccccc2)(c2ccccc2)O1 169315805 JJOZPCSPPYNOHU-JXFKEZNVSA-N 293.410 4.599 0 1 CJAF CCCCC/C=C/c1ccccc1OCCN1CCCC1 169325115 BFSURKCTVUZCIL-IZZDOVSWSA-N 287.447 4.755 0 1 CJAF O=NCc1ccc(-c2ccc(O)c(F)c2)c2ccccc12 169719794 LRLNOVWYJXLGIJ-UHFFFAOYSA-N 281.286 4.618 0 1 CJAF FC(F)(F)c1cc2nc(C3=CCCC3)[nH]c2cc1Cl 586884015 NISWTPGRSNHVKH-UHFFFAOYSA-N 286.684 4.802 0 1 CJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(C)c(C)cc2[nH]1 587156223 QQJJDPYBCFPAFY-MRXNPFEDSA-N 298.361 4.849 0 1 CJAF Cc1ccc(NC2(c3nc4ccccc4[nH]3)CCCC2)cc1 587237288 QRXNUDXZRRHFLC-UHFFFAOYSA-N 291.398 4.753 0 1 CJAF CN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1 13740503 QROVFOKADCFWLB-UHFFFAOYSA-N 291.394 4.675 0 1 CJAF CC(C)(C)n1cnc(-c2ccc(F)cc2)c1-c1ccncc1 13759006 GCYKARFOKUYUKZ-UHFFFAOYSA-N 295.361 4.506 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1CCC(F)(F)F 587624408 LDAYWNAAFPAXHV-UHFFFAOYSA-N 275.701 4.933 0 1 CJAF C[C@@]12C=C[C@@]3(CC[C@@H]4[C@](C)(O)CCC[C@]4(C)[C@@H]3CC1)C2 2356420669 JOMYKTZBSWJUJD-VIUKOLAESA-N 274.448 4.700 0 1 CJAF C=CC(C)=CCCC(C)=Cc1cc(C(=O)OCC)co1 2356796424 NFHHVPCFORWGNK-UHFFFAOYSA-N 274.360 4.772 0 1 CJAF Cc1ccsc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530990 HSOKYBJULISRCO-MRXNPFEDSA-N 298.407 4.642 0 1 CJAF Cc1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587633245 WNTMMZBTPKTTSB-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF Clc1ccc2c(c1)[C@H]1C[C@H]2CCN1Cc1ccccc1 102816260 CCNZWSCDUQWZTA-RDTXWAMCSA-N 283.802 4.774 0 3 CJAF Fc1ccc2c(c1)[nH]c1c(-c3ccccc3)nccc12 13587080 FFHLSIADEDEQIC-UHFFFAOYSA-N 262.287 4.522 0 1 CJAF CNCC[C@H](c1ccccc1)c1cccc2ccccc12 64448485 JVFNSIKIQKMQQH-LJQANCHMSA-N 275.395 4.581 0 1 CJAF CCCCC[C@@H](C)OCc1coc(-c2ccccc2)n1 72179990 SIOFOIXQSDQVQW-CQSZACIVSA-N 273.376 4.827 0 1 CJAF Clc1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885000 SNCAVIBMSWJPOK-PXDYOCJYSA-N 286.806 4.684 0 1 CJAF c1ccc2c(-c3c[nH]c(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 13822 WTHCAOFPCFIQLF-UHFFFAOYSA-N 298.349 4.706 0 1 CJAF biogenic CC/C=C\C=C\C=C/C=C/CCCCC(=O)CCC(=O)O 14619890 ZYOSGENSARGRME-WYVWLRFESA-N 290.403 4.616 0 1 CJAF endogenous,in-man COC(=O)[C@@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@@H]1C2 26822693 MMQIRPMTFUSCNV-CJODITQLSA-N 294.394 4.533 0 1 CJAF CCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(CC)c1 28764441 QZTCGEJXZLHNPE-UHFFFAOYSA-N 298.382 4.539 0 1 CJAF CCCCc1ccc(-c2nc(Nc3ccccn3)co2)cc1 101814194 ZLSGXJIWFPDPKP-UHFFFAOYSA-N 293.370 4.823 0 1 CJAF CCC[C@H](CCC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 253667057 KHMQKUPBKNZCAL-MWDXBVQZSA-N 280.452 4.961 0 1 CJAF CC[C@H](C)[C@@H]1CCCc2c1nc1cccc3c1c2CC3 587214751 YDWSLFMCGXWOGZ-JSGCOSHPSA-N 265.400 4.799 0 1 CJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1ccc(C)o1 963237136 HDRZKNJHRFTZSJ-LIRRHRJNSA-N 283.415 4.508 0 1 CJAF NCCNCC1CCCCCCCCCCCCCC1 1772586158 OHFIDMWZQQUPNK-UHFFFAOYSA-N 282.516 4.626 0 1 CJAF C[C@H]1CCCN(C2(c3ccccc3)CCCCC2)C1 6037539 IEOJHRAIYGJUBG-INIZCTEOSA-N 257.421 4.578 0 1 CJAF Cc1c(C)c2ccc(SCc3ccccc3)cc2oc1=O 36471349 YJZLXODQEGYXSS-UHFFFAOYSA-N 296.391 4.702 0 1 CJAF CC[C@@H](c1ccncc1)c1ccc(-c2cccc(O)c2)cc1 53242807 CANWOPWELBFZMH-HXUWFJFHSA-N 289.378 4.996 0 1 CJAF in-vivo CCCCn1nc(-c2ccccc2)c2ccccc21 95771574 HWVKPZOTMVZBNC-UHFFFAOYSA-N 250.345 4.503 0 1 CJAF CCCC[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C 169319505 BGNPBRDPWFXAKX-XWSJACJDSA-N 271.448 4.752 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586891507 RJSANLRCRINDCP-SJCJKPOMSA-N 256.393 4.764 0 1 CJAF CCC(CC)C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523445 IVNYBPKKRKBQOZ-HNNXBMFYSA-N 286.415 4.726 0 1 CJAF Cc1c(-c2ccc(F)cc2O)[nH]c2c(C)cc(Cl)cc12 587624103 CJUBRNMZAQBZKP-UHFFFAOYSA-N 289.737 4.950 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2cc(Cl)cnc2[nH]1 587966147 BAWHPHYQYHAAGY-YRNVUSSQSA-N 275.783 4.761 0 1 CJAF CCCCCC[P@@](=O)(O)OC[C@H](C)Cc1ccccc1 6273330 MMTDYBZZRYOMFD-OAHLLOKOSA-N 298.363 4.648 0 1 CJAF in-vivo CCCc1c2c(c(C)c3c1C(=O)OC3)Oc1ccccc1O2 35090755 GYSIVTWAEVCUTI-UHFFFAOYSA-N 296.322 4.516 0 1 CJAF C(CCCCN1CCCCC1)CCCCN1CCCCC1 40860802 SYJLKORWRZYKOO-UHFFFAOYSA-N 294.527 4.689 0 1 CJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C=CCC(C)(C)[C@@H]1CC2=O 238741471 UUMQFSDKOLOWTH-AZUAARDMSA-N 298.426 4.962 0 1 CJAF CCCc1cc(O)c2c(c1)OC(C)(C)c1ccccc1-2 238749024 ZLHQMHUXJUPEHK-UHFFFAOYSA-N 268.356 4.639 0 1 CJAF CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C)cc1 299821609 LFFKQUZAJHNNAQ-QINSGFPZSA-N 272.388 4.845 0 1 CJAF Clc1ccc2c(c1)CCc1c-2nc2cccc3c2c1CC3 587209229 KQQQWZISBRSTFF-UHFFFAOYSA-N 291.781 4.752 0 1 CJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccccc2[nH]1 587952262 NUFVZBKNVQMKTJ-WWGRRREGSA-N 272.392 4.609 0 1 CJAF CCc1sc2ccccc2c1C(=O)c1ccc(OC)cc1 1772612980 OAKRXGHCBOVQLB-UHFFFAOYSA-N 296.391 4.703 0 1 CJAF CCCn1cnc2c3c(c4ccccc4c21)OC(C)(C)CC3 1857771052 IDKXIEXJYYCQBJ-UHFFFAOYSA-N 294.398 4.703 0 1 CJAF Cc1cc(O)cc(O)c1[C@H]1C[C@@H](C)CC=C1C(C)C 2356313742 WPYLIXAGEFXBGL-NHYWBVRUSA-N 260.377 4.502 0 1 CJAF CC(=O)O[C@H](C=C(C)C)C/C(C)=C1/CC=C(C)CC1 13377594 JDDQDMUSABHSGX-YHKKIHSWSA-N 262.393 4.721 0 1 CJAF CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cccc1-3 13490441 HESOWFNPBNZKMX-UHFFFAOYSA-N 295.357 4.993 0 1 CJAF CCCN1Cc2ccccc2[C@]12CCCCc1ccccc12 27654208 SHZDSPPQQCSKOK-OAQYLSRUSA-N 291.438 4.882 0 1 CJAF O=C(c1ccc(OCc2ccc(Cl)cc2)cc1)C1CC1 28528060 WKWUOPSQDKBPPV-UHFFFAOYSA-N 286.758 4.512 0 1 CJAF COc1ccc2c(c1)oc1ccc3c(c12)C=CC(C)(C)O3 66252075 CEPVSSSKFGZQQQ-UHFFFAOYSA-N 280.323 4.779 0 1 CJAF O=Cc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1 169350536 CAOAVSDZGPSOOO-UHFFFAOYSA-N 299.329 4.974 0 1 CJAF CCC[C@H](c1nc2ccc3ncccc3c2[nH]1)C(C)C 587954722 BQPWUPLFGLOCBO-LBPRGKRZSA-N 267.376 4.651 0 1 CJAF CNCC[C@@H](Oc1cccc2sccc12)c1ccccc1 28388875 WTTJZWROJURIHZ-MRXNPFEDSA-N 297.423 4.631 0 1 CJAF CCCCC[C@H](C)CCCCC[C@@H](C)C(=O)OC 141685391 OIBUYALLEOKUCZ-LSDHHAIUSA-N 256.430 4.962 0 1 CJAF C/C(=C/Cl)C/C=C\CCCC[C@@H]1CC=CC(=O)O1 209526634 VLBAJBDZRVUUIE-MWMBDSBPSA-N 268.784 4.507 0 1 CJAF CC[C@H]1OCCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586914343 VMVDLHOKPRRDJF-AMIZOPFISA-N 299.201 4.542 0 1 CJAF C[C@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1 587207182 JLOOSOQVXFSKEU-LBPRGKRZSA-N 299.373 4.571 0 1 CJAF c1ccc([C@@H]2C[C@H]2c2cc3c4c(cccc4n2)CC3)cc1 587213009 FOSVQFRSEQHSBQ-DLBZAZTESA-N 271.363 4.605 0 1 CJAF CCCC[C@H](CC)C[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405200 JSALHZFEEWKFBL-KBPBESRZSA-N 289.419 4.518 0 1 CJAF CC(C)Oc1ccc2c(Nc3cccc(F)c3)ccnc2c1 1857601104 OEMVJCBTUDAYOL-UHFFFAOYSA-N 296.345 4.905 0 1 CJAF CC(=CCC[C@@H](C)O)CCC[C@@H](C)CC(=O)CC(C)C 2356509910 GDRMRPKWVXLGBG-IAGOWNOFSA-N 282.468 4.905 0 1 CJAF c1ccc(CNc2c(-c3ccccc3)nc3ccccn23)cc1 413653 NXQKFTRZNVHVFG-UHFFFAOYSA-N 299.377 4.613 0 1 CJAF CN(C)C1(c2cc3ccccc3s2)CCCCC1 1657600 YOQIIGSYKJUYBG-UHFFFAOYSA-N 259.418 4.622 0 1 CJAF CC(C)(C)c1cc(C(=O)CC2CC2)cc2c1OCC2(C)C 39045528 DMMREKMCZQZNAP-UHFFFAOYSA-N 286.415 4.637 0 1 CJAF CC1(C)C=C[C@@](c2ccccc2)(c2ccc(Cl)cc2)O1 169344280 LWRLCDZIFGXXSW-GOSISDBHSA-N 284.786 4.949 0 1 CJAF Clc1[nH]c2c(Cl)ccc(Br)c2c1Cl 238774252 VCTSIXCNYDZUMT-UHFFFAOYSA-N 299.382 4.891 0 1 CJAF CC(=O)Nc1c(-c2ccccc2)[nH]c2c(C)cc(Cl)cc12 587627431 VYAKYHSIGWUPBC-UHFFFAOYSA-N 298.773 4.755 0 1 CJAF CCCC[C@@H](CCOC(=O)CC[C@H]1CC=CCC1)COC 2356787003 BEBQWZBODPCAIK-IRXDYDNUSA-N 296.451 4.509 0 1 CJAF CCCN1CCC[C@H]2[C@@H](c3ccccc3)c3ccccc3[C@H]21 2017638 RMFDPFVJWNFOJK-PCCBWWKXSA-N 291.438 4.995 0 1 CJAF CN1CCC(/C(=C/c2ccccc2)c2ccccc2)CC1 28224800 RHODOQODYCFXMK-CAPFRKAQSA-N 277.411 4.569 0 1 CJAF Cc1cc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2cc1C 587146826 XVWALAXLXMBRLO-SREVYHEPSA-N 280.346 4.798 0 1 CJAF Cc1c(Cl)ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c12 587251890 OAGDMIILCOLYJV-UHFFFAOYSA-N 297.745 4.520 0 1 CJAF CCOC(OCC)c1nc(-c2cccc(Cl)c2)cs1 587920071 CNGYZZYZXQHKJG-UHFFFAOYSA-N 297.807 4.535 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)C(C)(C)CC 963228613 MCDCOGYYLSPHFD-DNVCBOLYSA-N 273.464 4.995 0 1 CJAF c1ccc(CN2CCC3(CCCc4sccc43)CC2)cc1 169324126 DQCDUYCWYJRJCS-UHFFFAOYSA-N 297.467 4.618 0 1 CJAF CCCC/C=C/c1nc2ccc(Br)cc2[nH]1 587966467 UORWXIVBAZUQLV-AATRIKPKSA-N 279.181 4.529 0 1 CJAF CCC=CCC=CCC=CCCCCCC(=O)OC 2356328670 DUOCBVNCDAEWTB-UHFFFAOYSA-N 264.409 4.969 0 1 CJAF CC[C@@H]1[C@@H]2CCc3cc(C)ccc3[C@@H]2CC[C@]1(C)C(=O)O 2356576175 PXDOPCUGMIBUMO-FAJBIJEISA-N 286.415 4.552 0 1 CJAF CC(=O)Oc1cc(C)ccc1C(C)=CCC=C(C)C 2356688890 PSUQEZIWSCFJOE-UHFFFAOYSA-N 258.361 4.680 0 1 CJAF Cc1ccc2c(=S)[nH]c(-c3ccccc3)cc2c1 27523782 RRJXVVWHJOHBHM-UHFFFAOYSA-N 251.354 4.873 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]43C)[C@@H]1CCC2=O 58508843 YJDYCULVYZDESB-SCVNYCPESA-N 274.448 4.988 0 1 CJAF CCC(CC)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522583 JCSNKPGOKQRHBY-IBGZPJMESA-N 286.415 4.726 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2c(C)nc(C)cc2[nH]1 587966680 DPRNCNYMWYXHIP-FMIVXFBMSA-N 269.392 4.724 0 1 CJAF Fc1ccc(-c2c(-c3ccncc3)oc3cccnc23)cc1 23732 CCUIQKDQTOJLHD-UHFFFAOYSA-N 290.297 4.696 0 1 CJAF CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1c1c[nH]cn1 13588452 OJGHXYKAHUKLJN-CHWSQXEVSA-N 281.186 4.624 0 1 CJAF CN(CCCCCc1ccccc1)Cc1ccccc1 13736048 IADZHQIILDQUCH-UHFFFAOYSA-N 267.416 4.531 0 1 CJAF c1ccc(CCCC2=NO[C@H](CCc3ccccc3)C2)cc1 40938840 OPYLYDNQWRPCPY-HXUWFJFHSA-N 293.410 4.787 0 1 CJAF CCCCO[C@@H](c1ccc(Cl)cc1)c1cccnc1 72103541 JZKBXNANEZSAFK-INIZCTEOSA-N 275.779 4.641 0 1 CJAF C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@]3(C)[C@H]1CC2 299848700 VMNRNUNYBVFVQI-YEIGWBIYSA-N 274.448 4.988 0 1 CJAF Cc1cc(C)c2[nH]c(-c3ccc4ccccc4c3N)nc2c1 587253111 AVHBECIZKOMKKN-UHFFFAOYSA-N 287.366 4.582 0 1 CJAF Cc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587521308 BTRBIEMKXLMNIG-IBGZPJMESA-N 292.378 4.580 0 1 CJAF CC(C)(O)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C 13302971 KNTUAMCNFGTJCE-FXAWDEMLSA-N 286.459 4.944 0 1 CJAF C[C@H](c1cccc2ccccc12)n1nc2ccccc2c1O 13820696 GYVARTNSXFDAMO-CYBMUJFWSA-N 288.350 4.504 0 1 CJAF CCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 168455872 NHEHTXJTSSDOAU-XSYGEPLQSA-N 282.427 4.674 0 1 CJAF C[C@]12CC[C@@H](P(=O)=O)CC1=CCc1cc(Cl)ccc12 169728512 IGXYKZRXYLEVKJ-HIFRSBDPSA-N 294.718 4.806 0 1 CJAF Cc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586881716 VOULQFJMRNWCQZ-UHFFFAOYSA-N 262.356 4.806 0 1 CJAF CSc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 587072233 PGFOQAPIYNYZHB-UHFFFAOYSA-N 274.776 4.605 0 1 CJAF CC(C)(C)c1cccc(C(=O)c2coc3ccccc23)c1 587280592 LEAUHJDPQPOPQR-UHFFFAOYSA-N 278.351 4.961 0 1 CJAF C[C@H]1CCC[C@H](C)C12CC(=O)c1ccc3c(c1O2)CCCC3 587527990 YIVVQIUDYWMMLG-KBPBESRZSA-N 298.426 4.726 0 1 CJAF Cc1cncc(Cc2ccc(Sc3ccccc3)nc2)c1 1772637981 HBEASXALPICVRI-UHFFFAOYSA-N 292.407 4.527 0 1 CJAF CN(C)CCC(C)(C)Cc1ccc(C(C)(C)C)cc1 49047382 LPHNRGKHVAAJPI-UHFFFAOYSA-N 261.453 4.505 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2cc(Cl)cnc2[nH]1 587966146 BAWHPHYQYHAAGY-XFFZJAGNSA-N 275.783 4.761 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1csc(C)c1 963245142 ZVKHKXNUFRVMGH-KUHUBIRLSA-N 299.483 4.977 0 1 CJAF CCCCC[C@@H](O)C=CC=CCCCCCCC=C=O 2356560779 FTUAIEDAAMWBHD-GOSISDBHSA-N 278.436 4.768 0 1 CJAF CC(C)CNc1cc(-c2ccccc2)nc2ccccc12 5962691 IPLMTXFVEDFDHS-UHFFFAOYSA-N 276.383 4.970 0 1 CJAF CONCCCCCCCCCCCCc1cccnc1 15266135 UHYBQKKGFAMJFK-UHFFFAOYSA-N 292.467 4.676 0 1 CJAF S=c1[nH]nc(CCC2CCCCC2)n1C1CCCCC1 73198509 SCNNLYSQYBOFMI-UHFFFAOYSA-N 293.480 4.959 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H](O)CC[C@H]21 238788519 JWVXQLHHAALCNH-NZKYLMMGSA-N 294.479 4.549 0 1 CJAF CC1=CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099999 CKNODZCFWFWHRK-UHFFFAOYSA-N 297.357 4.714 0 1 CJAF Cc1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(F)c1 587146295 HSOOJCABDGQIMV-UHFFFAOYSA-N 276.314 4.831 0 1 CJAF Cc1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1 587565984 YOHYVOPGFUVEFX-UHFFFAOYSA-N 288.350 4.604 0 1 CJAF COc1cccc(C)c1-c1nc2cc(C)c(Cl)cc2[nH]1 587787851 ZEMRUOZYBLCWGA-UHFFFAOYSA-N 286.762 4.509 0 1 CJAF COc1cccc2cc(-c3ccc(Cl)cc3)oc12 1772587111 PCGMXGBVXSZNCR-UHFFFAOYSA-N 258.704 4.762 0 1 CJAF CC[C]1C=CN(CC(=O)c2ccc(Cl)c(Cl)c2)C=C1 2356826663 UDKCLTMTBRDDRF-UHFFFAOYSA-N 295.189 4.504 0 1 CJAF CC/C=C\C/C=C\C/C=C/CCCCCC[C@@H](O)C(=O)O 14494686 JQXGCBKGIBTCHY-HBGKLGLESA-N 294.435 4.631 0 1 CJAF endogenous,in-man CCC/C=C/C=C/CCCCCCCOC(C)=O 59725191 UOGXIKWNCIJUKX-BSWSSELBSA-N 252.398 4.803 0 1 CJAF Clc1ccc(C/C=C/C2=Cc3ccccc3OC2)cc1 82153008 HWZHZJZXMRYOMT-HWKANZROSA-N 282.770 4.915 0 1 CJAF CCC/C=C(/CC)C(=O)OC[C@@H](CC)CCCC 145870709 QSJFUJOBLOPMJZ-UZFBZYOGSA-N 254.414 4.883 0 1 CJAF C[C@@H]1C[C@@H]1C=CC=CCCC=CC=C[C@@H]1CC=CC(=O)O1 2356448471 DUZRSWWIBKKPQI-FGTMMUONSA-N 284.399 4.519 0 1 CJAF CCCC=C(CC)C(=O)OC[C@@H](CC)CCCC 2356632747 QSJFUJOBLOPMJZ-AWEZNQCLSA-N 254.414 4.883 0 1 CJAF C[C@@H](NC1=NCCCCC1)c1ccc(-c2ccccc2)cc1 39369494 GWZUAWGPMMXZQG-MRXNPFEDSA-N 292.426 4.977 0 1 CJAF CSCC(C)(C)c1nc2cc(Cl)c(Cl)cc2[nH]1 586968564 FVXNUJFBVIIKEF-UHFFFAOYSA-N 289.231 4.510 0 1 CJAF CC(C)CC[C@H]1CCc2c1nc1cccc3c1c2CC3 587214589 VDOVBXGSRDMVLO-AWEZNQCLSA-N 265.400 4.799 0 1 CJAF COc1cccc2nc(/C=C(/C)C3CCCCC3)[nH]c12 587969555 ZHSPGAKDEQEOOW-QXMHVHEDSA-N 270.376 4.555 0 1 CJAF CN(C/C=C/c1ccccc1)C[C@H]1CCCc2ccccc21 28243614 MCUPLOGKPSPJDM-OJLWIZQOSA-N 291.438 4.752 0 1 CJAF CCCCC/C=C\C[C@H]1O[C@@H]1C/C=C\CCCCC(=O)O 34961783 XGWQFZNNYMWXIK-BIGIJDOPSA-N 294.435 4.872 0 1 CJAF C/C=C\C=C/C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O 111362209 ZKBCBIRBLMTSPC-GTTXRYGYSA-N 298.382 4.565 0 1 CJAF CC(C)(C)c1cccc2nc(-c3cnc(Cl)s3)[nH]c12 587023299 MTWBLKUTBABWKY-UHFFFAOYSA-N 291.807 4.637 0 1 CJAF Cc1ccc(/C=C\c2nc3cc(C)c(F)cc3[nH]2)cc1F 587146297 HVZMPGQBSYPATI-WAYWQWQTSA-N 284.309 4.628 0 1 CJAF Cc1cc2nc(/C=C\c3ccc(F)cc3F)[nH]c2cc1C 587150084 JMQFSTOXRPTIJO-XQRVVYSFSA-N 284.309 4.628 0 1 CJAF CCc1c(C)ccc2c1CC[C@@H]1C(C)(C)[C@@H](O)CC[C@]21C 685935806 NUHBHAAXQHHOMG-WSTZPKSXSA-N 286.459 4.558 0 1 CJAF biogenic,in-vitro CCCCCCc1cn([C@@H]2CCCCc3ccccc32)nn1 1857595336 NMTXDLGCWHNGNC-LJQANCHMSA-N 297.446 4.717 0 1 CJAF COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)CCCC1 28714370 DMFIBBAULMICJR-UHFFFAOYSA-N 292.378 4.854 0 1 CJAF C(=C/[C@H]1CCCN(CCc2ccccc2)C1)\c1ccccc1 29310514 YKCREYMJRACNJN-QZMUEMGWSA-N 291.438 4.655 0 1 CJAF c1ccc2c(Nc3noc4ccccc34)cccc2c1 45246049 SOIDHQDYGYBXPJ-UHFFFAOYSA-N 260.296 4.725 0 1 CJAF in-vivo CC[C@@H](C)c1ccc2[nH]c(C)c(-n3nc(C)cc3C)c2c1 587644102 ZUHSCNOTHUBICE-LLVKDONJSA-N 281.403 4.792 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(C)cc2[nH]1 587952577 UBQAFCMPBNGVAV-MRRJBJDNSA-N 286.419 4.918 0 1 CJAF C/C(=C/c1nc2c(C)cnc(Cl)c2[nH]1)C1CCCCC1 587968202 PXFYOLCKEVQGNW-NTMALXAHSA-N 289.810 4.903 0 1 CJAF COc1ccc2c(CCCN3CCC[C@H](C)C3)cccc2c1 13678060 GSVCPRUKESOBNG-INIZCTEOSA-N 297.442 4.513 0 1 CJAF Clc1ccccc1[C@H]1CN2CCC[C@@H]2c2ccccc21 26675232 KWMNBUDYCCTHHL-FUHWJXTLSA-N 283.802 4.622 0 1 CJAF Cc1ccc(C(C)C)c2cc(Cc3ccccc3)c(=O)oc12 34985793 PFSLDHWSUPFZPK-UHFFFAOYSA-N 292.378 4.816 0 1 CJAF in-vivo Cc1nccc2c1[nH]c1cc(OCC3CCCCC3)ccc12 66259933 XPNBZXYLKBNCSU-UHFFFAOYSA-N 294.398 4.984 0 1 CJAF Fc1ccc(/C=C/c2nc3ccc(Cl)cc3[nH]2)c(F)c1 587147750 AXGIYAQGYGIHTQ-QHHAFSJGSA-N 290.700 4.665 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cccc(F)c3[nH]2)C1 587968331 AFKIOBIOKRVZRN-GHMZBOCLSA-N 260.356 4.632 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@H]2CCC[C@@]1(C)CO 2356689043 WPOUKVDSMRPXGT-QRVBRYPASA-N 272.432 4.639 0 1 CJAF Cc1cc(O)ccc1-c1ccc2c(Cl)c(O)ccc2c1 13645065 GGWIHGXEDCXOIL-UHFFFAOYSA-N 284.742 4.880 0 1 CJAF CCCCc1ccc(-c2nc(CNC3CCCC3)co2)cc1 72184244 IJANLWXJYUFDTL-UHFFFAOYSA-N 298.430 4.716 0 1 CJAF CCCOC[C@@H](C)COc1ccc(Cc2ccccc2)cc1 103184638 FSHNCYBERIHFJB-QGZVFWFLSA-N 298.426 4.719 0 1 CJAF C[C@@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 201552229 SVEOBRKOIXNDIJ-RJMHMIJWSA-N 270.416 4.884 0 1 CJAF CCc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586883051 FUZCDLNFMGYNBE-ZTENYAIWSA-N 280.415 4.593 0 1 CJAF CC1(C)COc2c(-c3nc4ccc(Cl)cc4[nH]3)cccc21 586911373 HWFVCNIKKXDHDZ-UHFFFAOYSA-N 298.773 4.553 0 1 CJAF Cc1cc(C)c2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc2c1 587086811 GCSWDMZLBNEBBL-UHFFFAOYSA-N 295.773 4.981 0 1 CJAF c1cc2c3c(c4c(nc3c1)[C@@H]1CCCC[C@@H]1CC4)CC2 587215434 NVULUCQUVYTAPV-TZMCWYRMSA-N 263.384 4.553 0 1 CJAF c1ccc(C[C@@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587216012 YGGHJABNYIZKKJ-INIZCTEOSA-N 299.417 4.681 0 1 CJAF C=CC(=O)NC(C)(C)c1c(C)[nH]c2ccc([C@H](C)CC)cc12 587643998 YRFVSGXECLPZMV-GFCCVEGCSA-N 298.430 4.527 0 1 CJAF C[C]1C=C(C)C=CN1CC(=O)c1ccc(Cl)c(Cl)c1 2356856449 MKEQSNYIEQDPCJ-UHFFFAOYSA-N 295.189 4.504 0 1 CJAF O=C1C[C@H](c2ccccc2)Nc2ccc3ccccc3c21 276222 JBLKVKAPTLXRPC-QGZVFWFLSA-N 273.335 4.579 0 1 CJAF C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccc1 13493496 QOMMMTAFQPGRCW-MRXNPFEDSA-N 291.438 4.752 0 1 CJAF CC[C@@H](C)CCc1cnc(Oc2ccccc2)c(C)n1 26670110 FQLZMVQXXQSUBD-CYBMUJFWSA-N 270.376 4.556 0 1 CJAF CCCN1Cc2ccccc2[C@@]12CCCCc1ccccc12 27654203 SHZDSPPQQCSKOK-NRFANRHFSA-N 291.438 4.882 0 1 CJAF C[C@H](Sc1ccc(Cl)cc1)[C@H](O)c1ccccc1 28866370 RDXMDSXBZOZCTB-NHYWBVRUSA-N 278.804 4.554 0 1 CJAF Oc1cccc(-c2ccc3c(-c4cncnc4)cccc3c2)c1 66111483 OGFXFVVVBRBKIJ-UHFFFAOYSA-N 298.345 4.669 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2ccc(Br)c(C)c2[nH]1 586887676 HBUUNTGUKXWHNI-XPTSAGLGSA-N 293.208 4.537 0 1 CJAF Fc1cc(Cl)cc2nc(/C=C\c3ccsc3)[nH]c12 587025900 PBUCQWMPIXEIRA-UPHRSURJSA-N 278.739 4.587 0 1 CJAF CC[C@H]1CC[C@H](C)c2c1nc1cccc3c1c2CC3 587214727 XGZZMNMTPUMIMO-RYUDHWBXSA-N 251.373 4.724 0 1 CJAF CSc1c(C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624610 PLCOZYQFSBZNIR-UHFFFAOYSA-N 279.714 4.870 0 1 CJAF Cc1nc(-c2ccc(-c3ccc(O)cc3)cc2)c(C)s1 1772618056 ZHUZBYSZKVGQPS-UHFFFAOYSA-N 281.380 4.800 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)O)CC3=CC[C@@H]12 2356545225 HHZXUCYNPCWYJI-JTDSTZFVSA-N 288.431 4.960 0 1 CJAF CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2 1663058 QTPHSDHUHXUYFE-VXGBXAGGSA-N 298.817 4.857 0 1 CJAF CC(C)C(Cl)=C(c1ccc(O)cc1)c1ccc(O)cc1 13650256 HBFVIRZVXLFQGB-UHFFFAOYSA-N 288.774 4.752 0 1 CJAF CCCCn1c(-c2ccc(O)cc2)cc2ccc(O)cc21 29226089 PTJCWTXFNYQASX-UHFFFAOYSA-N 281.355 4.520 0 1 CJAF c1ccc(CCCNCC[C@@H]2CCCc3sccc32)cc1 96285544 LOPJNCUIJKUCMY-KRWDZBQOSA-N 299.483 4.781 0 1 CJAF CC(C)(C)c1cccc2nc(-c3occ4c3CCC4)[nH]c12 586905633 XELCSCZTMICKHA-UHFFFAOYSA-N 280.371 4.609 0 1 CJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 587069860 LNOWTLJNCOBGQZ-LLVKDONJSA-N 298.773 4.593 0 1 CJAF C[C@H]1C[C@H](C)CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522828 HMSYMYVCAIYSHX-KBPBESRZSA-N 298.426 4.726 0 1 CJAF CC(C)=CCC/C(C)=C/C1=NO[C@@H](c2cccs2)O1 72118450 AYGIYNVCOBTMHA-PABFRNLHSA-N 277.389 4.800 0 1 CJAF Cc1ccc2c(c1)CN(C)C[C@@H]2c1ccc2sccc2c1 164764371 KILGJUZHPOSPFN-GOSISDBHSA-N 293.435 4.787 0 1 CJAF Cc1c(F)ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12 587087721 OEAAVMAOXPBUSI-UHFFFAOYSA-N 299.736 4.812 0 1 CJAF CC1(C)C[C@H]1c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207051 HQKHDNMNPMHQDQ-INIZCTEOSA-N 299.373 4.960 0 1 CJAF Fc1ccc([C@H]2C[C@@H]2c2cc3c4c(cccc4n2)CC3)cc1 587212841 LHVJGWFBFAKBRG-SJORKVTESA-N 289.353 4.744 0 1 CJAF CCC(C)(C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523925 MGKVKWOWRMPZAH-IBGZPJMESA-N 286.415 4.726 0 1 CJAF c1ccc([C@@H]2CCCc3c(nc4cccc5c4c3CC5)C2)cc1 587214995 HQNDUCGEJIWZKH-QGZVFWFLSA-N 299.417 4.996 0 1 CJAF COc1cccc(C)c1-c1nc2cc(Cl)cc(C)c2[nH]1 587785579 DBUVFEZGDYGORE-UHFFFAOYSA-N 286.762 4.509 0 1 CJAF CC[C@@H](C)c1nc(-c2ccc(F)c(F)c2)cs1 587922136 IXKJSEJNUMHZQY-MRVPVSSYSA-N 253.317 4.602 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cccc(C)c2[nH]1 587951259 GMEUJJKIAXTTLC-BJJXKVORSA-N 286.419 4.918 0 1 CJAF CCCC/C=C/c1nc2cc(Br)cc(F)c2[nH]1 587964867 DLDQJCIUUHCQPL-AATRIKPKSA-N 297.171 4.668 0 1 CJAF CCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)OC 14764853 SLSKAYPLROWHKH-KBUPBQIOSA-N 256.430 4.674 0 1 CJAF CNCC[C@@H](c1ccccc1)c1cccc2ccccc12 64448484 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C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 1857536526 ADWFPYROOHCVON-QSMSVPEVSA-N 274.448 4.700 0 1 CJAF CCCC=CC[C@@H]1c2nc(=N)[nH]c3c2[C@H](CC3)C[C@@H]1CCC 2356540311 SUDNLMFSQNLVOW-ZNMIVQPWSA-N 299.462 4.569 0 1 CJAF CC(C)CCC[C@H](C)C=C[C@H](O)[C@@H](C)CCCC(C)(C)O 2356806969 WBXMPRGDVDIIND-BZSNNMDCSA-N 298.511 4.943 0 1 CJAF Oc1ccc2cc(-c3ccccc3)ccc2c1-c1cncnc1 66111484 FKJQRFZTLQGHPE-UHFFFAOYSA-N 298.345 4.669 0 1 CJAF CCCc1ccccc1-c1nc(/C=C/c2ccccc2)no1 72121337 ZOODINRYWCIJBP-BUHFOSPRSA-N 290.366 4.860 0 1 CJAF CC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)OC 141665728 CYGVOXJONVUXQO-QLFBSQMISA-N 256.430 4.818 0 1 CJAF CC[C@@H](CCC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 253666832 FQKVQIOTVGTPSC-YHUYYLMFSA-N 266.425 4.571 0 1 CJAF CC[C@@H](C)c1nc2cccc(OCc3ccccc3)c2[nH]1 587954682 AVCMQNIWLYTNPH-CYBMUJFWSA-N 280.371 4.655 0 1 CJAF CC=Cc1ccc(O)c(-c2cc(CCC)ccc2O)c1 2356491476 JQBSDWAODKFUQC-UHFFFAOYSA-N 268.356 4.750 0 1 CJAF 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ZALZJWKAEHMXRH-HCJMZEAASA-N 294.435 4.633 0 1 CJAF C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C=O)c2c1 211928518 ARTAZCYFMYXCAG-NSCUHMNNSA-N 278.307 4.651 0 1 CJAF O=C(O)c1cc2c(s1)-c1cc(Cl)cc(Cl)c1CC2 653707442 SVCICODJJXVTIW-UHFFFAOYSA-N 299.178 4.519 0 1 CJAF C[C@H](CCN1CCCCC1)c1ccc2ccccc2c1 1772635382 LZOZNAVWZSASSB-MRXNPFEDSA-N 267.416 4.819 0 1 CJAF CCc1cc2cc(C(=O)Cc3ccccc3)ccc2nc1C 13613109 XGOOJYHXXUKMSU-UHFFFAOYSA-N 289.378 4.531 0 1 CJAF COc1c(O)cc(-c2ccccc2)cc1CC=C(C)C 15114969 BPYROWNEDJMLOJ-UHFFFAOYSA-N 268.356 4.577 0 1 CJAF COc1c(C)cc(O)cc1C/C=C(\C)CCC=C(C)C 15120589 NQCGVJWHRRQBEI-NTEUORMPSA-N 274.404 4.944 0 1 CJAF O=C1Cc2ccc(Nc3ccccc3)cc2Cc2ccccc21 49783969 BLPNQFVWSMVVGR-UHFFFAOYSA-N 299.373 4.760 0 1 CJAF CC(C)=CCC[C@H](C)CCOc1ccc(C(=O)O)cc1 169336671 XZULMTXMLYCYED-AWEZNQCLSA-N 276.376 4.536 0 1 CJAF CC[C@@H](C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587106582 JTBMYCVLPJGSHX-GFCCVEGCSA-N 287.362 4.960 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1 587967559 PTVJCBVNPKBRSP-NXEZZACHSA-N 296.292 4.531 0 1 CJAF O=C(Oc1ccc2ccc(Cl)ccc1-2)c1ccccc1 1857652607 DPUCLXXCLQIWHP-UHFFFAOYSA-N 282.726 4.664 0 1 CJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C=Cc1ccccc1 2356319983 XUHLCFAFTMPEKX-BPQIPLTHSA-N 286.415 4.704 0 1 CJAF CCOc1cc(-c2ccccc2)nc2cc(CC)ccc12 26673133 JAEVYQJDVVETIN-UHFFFAOYSA-N 277.367 4.863 0 1 CJAF COc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1 28571225 WNCPZRMABGADNX-UHFFFAOYSA-N 282.364 4.796 0 1 CJAF in-vivo CCC[C@@H](CCC[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042467 KHMQKUPBKNZCAL-LTIDMASMSA-N 280.452 4.961 0 1 CJAF CN1Cc2sccc2[C@H](c2ccc(Cl)cc2Cl)C1 38157578 FQZOLGKCSYLHQA-LBPRGKRZSA-N 298.238 4.632 0 1 CJAF Cc1ccc(-c2cc(N)cc(-c3ccccc3)c2)cc1 103289773 RIEFVQIBCWQBEZ-UHFFFAOYSA-N 259.352 4.911 0 1 CJAF COc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586880574 MSLBXXFTVMPALZ-UHFFFAOYSA-N 278.355 4.506 0 1 CJAF C/C=C\c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099268 DVHXXXWPWDTYGI-UTCJRWHESA-N 285.346 4.788 0 1 CJAF c1cc2c3c(cc([C@H]4CC5CCC4CC5)nc3c1)CC2 587213684 MEFUHTOMKHIOTB-ZUEPYMLJSA-N 263.384 4.627 0 1 CJAF CCCC/C=C/c1nc2cccc(C(F)(F)F)c2[nH]1 587965446 LZYDOKCNZYHJKZ-WEVVVXLNSA-N 268.282 4.785 0 1 CJAF CC(C)=CCCC1=CC[C@H](C(=O)O)[C@@H](c2ccccc2)C1 1857631518 GZLLWIUBFDJKDF-ZWKOTPCHSA-N 284.399 4.938 0 1 CJAF C[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1 13801926 QVWOISGAXXUOJK-APWZRJJASA-N 277.411 4.613 0 1 CJAF CC/C=C/C=C/C=C\C=C/CCCCC(=O)CCC(=O)O 33822336 ZYOSGENSARGRME-BEGPLMEHSA-N 290.403 4.616 0 1 CJAF in-vitro Fc1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1 34461466 ZFCUZAOVZXASGD-UHFFFAOYSA-N 288.325 4.807 0 1 CJAF Clc1ccc([C@H](C2CCCC2)[C@H]2CCCCN2)cc1 35090480 ZHNMSSREJSABQA-SJORKVTESA-N 277.839 4.756 0 1 CJAF in-vitro CC1(C)CCCN(CCCCC2CCCCC2)C1 73292244 BODYCIYADZUQCM-UHFFFAOYSA-N 251.458 4.859 0 1 CJAF CC(C)/C=C/c1c(O)cc(/C=C/c2ccccc2)cc1O 103211697 KUSQBRNAJLPISW-RUFFMTGISA-N 280.367 4.937 0 1 CJAF c1cc2c3c(c4c(nc3c1)[C@@H](C1CCCC1)CC4)CC2 587214259 PZCAGCJKPURMER-CQSZACIVSA-N 263.384 4.553 0 1 CJAF C[C@@H]1CC(C)(C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587523464 IZOXJXJWHARMHN-ZUOKHONESA-N 298.426 4.726 0 1 CJAF Oc1ccc(-c2ccc(-c3ccc(F)c(O)c3)s2)cc1 45254282 QFKIHVDWWIPQTB-UHFFFAOYSA-N 286.327 4.632 0 1 CJAF in-vivo CCCCn1c2cc(OCC)ccc2c2ccnc(C)c21 49802681 JMMYTSQSOHLKSN-UHFFFAOYSA-N 282.387 4.697 0 1 CJAF CC1(C)CC2=Nc3ccc(F)cc3SC2=C(O)C1 100796240 RDFZFYNCLCPMCL-UHFFFAOYSA-N 263.337 4.594 0 1 CJAF c1ccc(NC[C@@H]2CCc3ccc4ccccc4c3O2)cc1 169333228 QLGHCJLBBWDUEK-SFHVURJKSA-N 289.378 4.646 0 1 CJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(C)c(C)c2[nH]1 587155482 LLXFJYKBKSLDDM-OAHLLOKOSA-N 298.361 4.849 0 1 CJAF C/C(=C/c1nc2cc(F)cc(F)c2[nH]1)C1CCCCC1 587966246 BMGHONAXVYOFIA-YFHOEESVSA-N 276.330 4.825 0 1 CJAF c1ccc2sc(Nc3ccc(-c4cnco4)cc3)nc2c1 621430800 LNDSORZUOQKMPL-UHFFFAOYSA-N 293.351 4.695 0 1 CJAF C1=CN2CC3=C(C=C2c2[nH]c4ccccc4c21)CCCC3 2356865388 WBVFRTMIPOUGEK-UHFFFAOYSA-N 274.367 4.679 0 1 CJAF CCOc1cccc(NC2CCCCC2)c2c(C)nc(C)c1-2 103756550 PGLCDHHZXDDTEU-UHFFFAOYSA-N 298.430 4.947 0 3 CJAF COc1ccc([C@H]2Sc3ccccc3-n3cccc32)cc1 13651997 YMIXJSCCOUOPPZ-GOSISDBHSA-N 293.391 4.681 0 1 CJAF CCCCC[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)O 34729509 ITXGIRZCCUTEJX-HOTGVXAUSA-N 296.451 4.977 0 1 CJAF Oc1ccc2cc1Oc1ccc(cc1)CC/C=C\C=C\C2 203269143 PKXBABIQJWWEGP-REDYYMJGSA-N 278.351 4.786 0 1 CJAF COc1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cc1F 586880607 NSXGUQJJTKQXLC-UHFFFAOYSA-N 296.345 4.645 0 1 CJAF CSc1ccc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)s1 1857760322 FKXOKMZCRLCSCA-MHDGFBEUSA-N 295.517 4.630 0 1 CJAF Nc1nc2c(s1)-c1ccccc1Sc1ccccc1-2 26487564 YNRJLQPCLRWPLU-UHFFFAOYSA-N 282.393 4.524 0 1 CJAF c1cc2c(s1)CCC[C@H]2CCNCC1CCCCC1 96285542 SQYZZCUUWHKLNW-HNNXBMFYSA-N 277.477 4.728 0 1 CJAF CN1[C@@H]2C=C(C3c4ccccc4-c4ccccc43)C[C@@H]1CC2 169353418 OAASRUWEEIXAQF-HOTGVXAUSA-N 287.406 4.592 0 1 CJAF Fc1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c1 587098900 ZGIVBOWSIKVBQH-UHFFFAOYSA-N 298.214 4.527 0 1 CJAF Cc1ccc2c3c(c4c(nc13)CC[C@@H]4C)-c1ccccc1C2=O 587100375 IGHNTZYNBAYGIF-NSHDSACASA-N 299.373 4.804 0 1 CJAF CCCCCC=CCCCC=CCCOC(C)=O 2356542291 WWXVCCMNRBSSKV-UHFFFAOYSA-N 252.398 4.803 0 1 CJAF CC(C)=CC=C[C@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@@H]2[C@H]13 2356618416 RTLBATILCLJLNX-OYPWXNEASA-N 286.459 4.888 0 1 CJAF CCC=C[C@H](CC)C[C@]1(C)C[C@H](CC)C(=CC(=O)OC)O1 2356694701 CQSUOAMXLAIXBZ-RLFYNMQTSA-N 294.435 4.631 0 1 CJAF CC/C=C/C/C=C\CC/C=C/C=C/C(=O)NCC(C)C 33832238 YFRGJIVWBMOBIT-NPNWTSAVSA-N 275.436 4.564 0 1 CJAF biogenic,in-vitro CCCCC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587490182 RZBDEPUQSGAPNA-GOSISDBHSA-N 290.403 4.649 0 1 CJAF CC1(C)CCC(Cc2nc3cnc4ccccc4c3[nH]2)CC1 587961301 RSYJJZBOWFXCFI-UHFFFAOYSA-N 293.414 4.870 0 1 CJAF Fc1ccc(Sc2nccc3ccccc23)cc1 1911582482 NBJDMDIPZFSYCZ-UHFFFAOYSA-N 255.317 4.525 0 1 CJAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 2356341544 RBAHQKBUVTZPPX-PXNSSMCTSA-N 284.443 4.767 0 1 CJAF CC[C@H](CCCC(C)=O)CCCc1ccc2c(c1)OCO2 169341320 IHNMEDLNLOJYOT-OAHLLOKOSA-N 290.403 4.524 0 1 CJAF Fc1ccc(/C=C\c2nc3ccc(Cl)cc3[nH]2)c(F)c1 587147748 AXGIYAQGYGIHTQ-KXFIGUGUSA-N 290.700 4.665 0 1 CJAF COc1cccc(Cl)c1-c1cc2c3c(cccc3n1)CC2 587209323 NMAYOUWCCHVZQC-UHFFFAOYSA-N 295.769 4.662 0 1 CJAF Fc1ccc2c(-c3cc4c5c(cccc5n3)CC4)c[nH]c2c1 587214084 VZZCLNUOAHOXGW-UHFFFAOYSA-N 288.325 4.621 0 1 CJAF C/C(=C\c1nc2cc(C)c(F)cc2[nH]1)C1CCCCC1 587968155 PKGMDNKABQLPPR-PKNBQFBNSA-N 272.367 4.994 0 1 CJAF C[C@]12CCC(=O)C[C@H]1CC[C@H]1C3=CCC[C@@]3(C)CC[C@@H]12 2356433989 AKYIMYFAJUTLBM-CRWDZZMISA-N 272.432 4.908 0 1 CJAF O=C(O)c1ccc(C=C2Sc3ccccc3S2)cc1 1658961 RZHSJZDDOFIDIO-UHFFFAOYSA-N 286.377 4.581 0 1 CJAF COc1ccc(/C=C\Cc2c(C)cccc2C)cc1OC 45364307 GXYKDCKNSKUSNL-TWGQIWQCSA-N 282.383 4.577 0 1 CJAF CSc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1 587173886 CGOSZSICTKUDLT-UHFFFAOYSA-N 298.342 4.837 0 1 CJAF CSc1ccc(-c2csc(CC(C)C)n2)cc1 587925938 WEZHFDJQJNXEIZ-UHFFFAOYSA-N 263.431 4.731 0 1 CJAF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CCCc1ccccc1 4266213 LCGNUGFTJCILKL-QFBILLFUSA-N 268.400 4.571 0 1 CJAF biogenic Cc1ccc(Sc2cncc3sccc23)cc1 13862319 XPRGBAGZSJYCMW-UHFFFAOYSA-N 257.383 4.756 0 1 CJAF Fc1ccc2c(ccn2CCc2c[nH]c3ccccc23)c1 42920285 WPQTXCPKAHCBMX-UHFFFAOYSA-N 278.330 4.504 0 1 CJAF CCCCC[C@H](C)OCc1coc(-c2ccccc2)n1 72179991 SIOFOIXQSDQVQW-AWEZNQCLSA-N 273.376 4.827 0 1 CJAF CCCCOc1ccccc1[C@H]1CC(=O)c2ccccc2O1 299862094 JESPSQAYDLJEHO-LJQANCHMSA-N 296.366 4.572 0 1 CJAF Cc1ccc(C)c2[nH]c([C@H]3Cc4cc(Cl)ccc4O3)nc12 587080007 JUOYBAVFKIOQIR-CQSZACIVSA-N 298.773 4.509 0 1 CJAF CCCCCC[C@@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587403915 ALFUTHDLAPXPCU-CXAGYDPISA-N 289.419 4.518 0 1 CJAF CN(C/C=C/c1ccc(F)cc1)Cc1coc2ccccc12 1772621867 QBSNBQQWRUSRPH-SNAWJCMRSA-N 295.357 4.717 0 1 CJAF COC(=O)[C@@H]1[C@H]2CC[C@H](C2)C[C@@H]1c1ccc2ccccc2c1 13809577 MMQIRPMTFUSCNV-VUKOWNLVSA-N 294.394 4.533 0 1 CJAF CCCCC/C=C/C=C/[C@H](O)C/C=C\CCCCC(=O)O 142343594 JIYAONITMKZUHD-FRZNHVBZSA-N 294.435 4.631 0 1 CJAF C[C@@H](Cc1ccccc1)c1cc2c3c(cccc3n1)CC2 587213604 JPEKQOUOAUWGIX-AWEZNQCLSA-N 273.379 4.680 0 1 CJAF CC/C(=C/c1nc2cc(C)cnc2[nH]1)c1ccc(C)cc1 587969073 YOTMKQNDXMKINP-UVTDQMKNSA-N 277.371 4.525 0 1 CJAF CCN(N=O)c1ccc(C=C2C=Cc3ccccc32)cc1 1857622671 YIMHZKNXDQIPKK-UHFFFAOYSA-N 276.339 4.762 0 1 CJAF Cc1ccc2c(c1)C(Cl)=C(CN1CCCCC1)CS2 1857653643 YVWMVWNJUIUYPU-UHFFFAOYSA-N 293.863 4.537 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CO)[C@H]1C 2356419828 FWRHLIVXPRUHSD-IYHZHHKNSA-N 288.475 4.970 0 1 CJAF CCCc1nc(-c2ccccn2)c(-c2ccccc2)s1 16730 RLNNGTXJKGWFBV-UHFFFAOYSA-N 280.396 4.825 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(C#N)CC[C@@]43C)[C@H]1CCC2=O 4292951 IVLQRWRPYXOGKI-TUIIKVOISA-N 297.442 4.658 0 1 CJAF biogenic CNCC[C@@H](Oc1cccc2ccsc12)c1ccccc1 28379830 JWJDALIQAMTJHU-MRXNPFEDSA-N 297.423 4.631 0 1 CJAF Clc1ccc([C@H](C2CCCC2)[C@@H]2CCCCN2)cc1 35090476 ZHNMSSREJSABQA-IRXDYDNUSA-N 277.839 4.756 0 1 CJAF in-vitro CC/C=C/C/C=C/C/C=C\CCCCCC(=O)O 95909097 KBGYPXOSNDMZRV-KYNNUBNZSA-N 250.382 4.880 0 1 CJAF C1=C(c2nc3ccc(OCc4ccccc4)cc3[nH]2)CCC1 586884137 OHAODIGNEACGMZ-UHFFFAOYSA-N 290.366 4.709 0 1 CJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(Cl)c3[nH]2)c1 587162192 ULSDNEVNDDSMMK-NWDGAFQWSA-N 286.737 4.627 0 1 CJAF Cc1c(-c2ccnc(Cl)c2)[nH]c2cc(Cl)c(F)cc12 587629232 ZKGPRYSOUOHIJK-UHFFFAOYSA-N 295.144 4.984 0 1 CJAF O=c1cc(-c2ccc3ccccc3c2)oc2ccccc12 32269503 DRVNPFLQCWPSID-UHFFFAOYSA-N 272.303 4.613 0 1 CJAF COc1ccc2cc(-c3cc4ccccc4[nH]3)ccc2c1 206289467 JLBNLVNAPZPXCL-UHFFFAOYSA-N 273.335 4.997 0 1 CJAF CC(C)C[C@H](C)Cc1cc2c3c(cccc3n1)CC2 587214812 ZGXZRJLRNYFWRL-ZDUSSCGKSA-N 253.389 4.558 0 1 CJAF C/C(=C/c1nc2cc(C)cc(F)c2[nH]1)C1CCCCC1 587967787 MNPPRTTUUXATTB-BENRWUELSA-N 272.367 4.994 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1ccc(C)o1 963237134 HDRZKNJHRFTZSJ-KUHUBIRLSA-N 283.415 4.508 0 1 CJAF c1ccc(NCc2ccc(CNc3ccccc3)o2)cc1 1857585438 CZQWBOAOGQQZHA-UHFFFAOYSA-N 278.355 4.504 0 1 CJAF Cc1ccc(-c2ccccc2OCc2ccccn2)cc1 1857770186 FEXBSEPZQCEBSG-UHFFFAOYSA-N 275.351 4.636 0 1 CJAF CCCCN(CCCC)CCOCCCc1ccccc1 84671050 YYIBMOIOJLRFPS-UHFFFAOYSA-N 291.479 4.538 0 1 CJAF CC[C@H](CC[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)[C@@H](C)OC(C)=O 299806157 MHVKVIKMZHHLCF-ZUOZUFPHSA-N 280.452 4.817 0 1 CJAF CCCC1(c2nc3ccc(SC)cc3[nH]2)CCC1 586877672 JXDGAKCTXSFZLG-UHFFFAOYSA-N 260.406 4.507 0 1 CJAF Cc1ccnc2[nH]c(-c3cccc(-c4ccsc4)c3)nc12 587026662 GRONLTKCAULGAS-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF Cc1cccc(Nc2nc(C(C)(C)C)cs2)c1C 36159709 DNOVKAUCGLWSEE-UHFFFAOYSA-N 260.406 4.801 0 1 CJAF c1ccc(CN[C@@]23CCCCC[C@@H]2Cc2ccccc23)cc1 27730287 JNQXJSHFCVCZTG-CTNGQTDRSA-N 291.438 4.808 0 1 CJAF Clc1ccc([C@H](Cc2ccccc2)[C@@H]2CCCCN2)cc1 35090444 SOCRIYWOGGANHT-OALUTQOASA-N 299.845 4.808 0 1 CJAF in-vitro CC(=O)OCCCCCCCCCC/C=C\CCF 59725255 WQIDSIHGEPOWFN-NTMALXAHSA-N 272.404 4.976 0 1 CJAF c1ccc(CCc2cccc(CCc3ccccc3)n2)cc1 95581372 BTLPCKQSQHIHRK-UHFFFAOYSA-N 287.406 4.652 0 1 CJAF CCCCC/C=C\[C@H](O)CCCCCC[C@@H]1CCC(=O)O1 207014256 RAXOXVFTKUDLED-BEBBCNLGSA-N 296.451 4.530 0 1 CJAF C=Cc1ccc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)cc1 586879966 AQEDANRFFJZBKL-UHFFFAOYSA-N 290.700 4.805 0 1 CJAF Fc1ccc(F)c(-c2csc(CC3CCCC3)n2)c1 587922196 LZGDHTSCSLQLQV-UHFFFAOYSA-N 279.355 4.821 0 1 CJAF CC/C(=C\c1nc2ccc(F)cc2[nH]1)c1ccc(C)cc1 587968460 SYTDOLKCFADIAV-JLHYYAGUSA-N 280.346 4.961 0 1 CJAF CC1=C(/C=C/C(=C\C=C\CN)C(C)(C)C)CCCC1 1857565252 JVEDXAVACOEHDB-YNKFXXKGSA-N 259.437 4.921 0 1 CJAF Fc1cccc(-c2nc3cccnc3n2C2CCCCC2)c1 299826185 ZJQJEBWRNOBIMJ-UHFFFAOYSA-N 295.361 4.743 0 1 CJAF FC1(F)CCC(c2cc3c4c(cccc4n2)CC3)CC1 587210001 ABHDFBMXSQXAPL-UHFFFAOYSA-N 273.326 4.626 0 1 CJAF CCCCCC[C@@H]1CCC[C@@]12NCCc1ccc(O)cc12 963328426 FRKSJAROSDBNTJ-VQIMIIECSA-N 287.447 4.504 0 1 CJAF CCCCc1nc(Nc2ccccc2)c2sccc2n1 1546392 UQWQNHQJMREMFN-UHFFFAOYSA-N 283.400 4.778 0 1 CJAF Cc1cc(O)cc(-c2ccc(-c3ccc(O)cc3)s2)c1 45316488 NWLAWEHHCISQCM-UHFFFAOYSA-N 282.364 4.802 0 1 CJAF in-vivo Cc1ccc([C@H]2[C@@H]3CC[C@@H](C[C@H]2c2ccccc2)N3C)cc1 103029036 PSPJUVHWZINCFD-XSDIEEQYSA-N 291.438 4.729 0 1 CJAF c1ccc2c3ccn4c(c-3nc2c1)C[C@@H]1CCCC[C@H]1C4 147871530 DMZFHYNTTBDYHR-KBPBESRZSA-N 276.383 4.504 0 1 CJAF O=c1oc2c(Cl)cc(Cl)cc2cc1-c1ccccc1 299827884 OQXJXKFHJWMSHH-UHFFFAOYSA-N 291.133 4.767 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cc(C)c(Br)cc2[nH]1 586890172 NLXAWLSDQLFSMX-LKFCYVNXSA-N 293.208 4.537 0 1 CJAF c1cc2c3c(c4c(nc3c1)CC[C@@H]1CCCC[C@@H]41)CC2 587215120 IDOVROLYZOFLLL-GXTWGEPZSA-N 263.384 4.553 0 1 CJAF CC[C@H](C)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523819 LULOBIMFTRHBHF-ORAYPTAESA-N 286.415 4.726 0 1 CJAF CCc1c(-c2cccnc2)[nH]c2cc(Cl)c(F)cc12 587633177 ZQKMIUULUPVKKI-UHFFFAOYSA-N 274.726 4.585 0 1 CJAF C/C(=C/c1nc2ccc(F)c(F)c2[nH]1)C1CCCCC1 587967426 JXOUXBISJUFFHB-KTKRTIGZSA-N 276.330 4.825 0 1 CJAF c1ccc(-c2cccc3c2[C@H](C2CCCC2)NCC3)cc1 962670495 RMINBEZMXTULEK-FQEVSTJZSA-N 277.411 4.731 0 1 CJAF CCCC=CCC=CCC=CCCCCC(=O)O 2356421732 SBEXLJDCZSJDLW-UHFFFAOYSA-N 250.382 4.880 0 1 CJAF CC[C@H](C)CCCC=C[C@H](C)[C@@H](O)CCCCCC(=O)O 2356614151 JDRSUMSNQYUZNP-ULQDDVLXSA-N 298.467 4.791 0 1 CJAF O=NN1[C@H](c2ccccc2)CCC[C@H]1c1ccccc1 5882863 MORPGHSBVNIXMM-IRXDYDNUSA-N 266.344 4.636 0 1 CJAF CCc1c(CO)ccc2c1CC[C@@H]1C(C)(C)CCC[C@]21C 13399984 PUZFEMFUMHPTLQ-UYAOXDASSA-N 286.459 4.772 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13CC(=O)[C@]4(C)C[C@H]1[C@@]23C4 101673726 XPZKCQUJPRWCID-FZWZIKIHSA-N 286.459 4.988 0 1 CJAF Cc1cccc(-c2ccccc2)c1-c1nc2cnccc2[nH]1 586878370 FZWBIMVGJNVQQJ-UHFFFAOYSA-N 285.350 4.600 0 1 CJAF COc1cc(Cl)cc(-c2cc3c4c(cccc4n2)CC3)c1 587209047 GXVQDYVUGJRHPD-UHFFFAOYSA-N 295.769 4.662 0 1 CJAF Cc1c(-c2ccc(O)c(F)c2)[nH]c2cc(Cl)c(F)cc12 587629304 JKURIMLRALUSBJ-UHFFFAOYSA-N 293.700 4.781 0 1 CJAF CC(=O)CCCCCCCCCCc1nc(C)ccc1O 14490919 YLQYCJRZGMOQIA-UHFFFAOYSA-N 291.435 4.738 0 1 CJAF biogenic,in-vitro C[C@H](Cc1ccccc1)N(C)CCCCCc1ccccc1 36126811 NXFNRAVCNJHYJE-LJQANCHMSA-N 295.470 4.962 0 1 CJAF CC[C@@]1(CC(=O)O)CCCc2c1[nH]c1c(C(C)C)cccc21 39202920 DZEJINUDHGEWIN-IBGZPJMESA-N 299.414 4.750 0 1 CJAF CCCCN(C(=O)C(C)C)c1ncc(C2CCCCC2)o1 39246439 BYRKBBSKUPRTIX-UHFFFAOYSA-N 292.423 4.511 0 1 CJAF CC[C@@H](N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1 66076343 JKRXUDRMEIXFBV-CQSZACIVSA-N 286.246 4.933 0 1 CJAF Cc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)o1 586904119 ZTSODXXRKJCSNQ-UHFFFAOYSA-N 274.323 4.798 0 1 CJAF Fc1ccc(Cl)c(-c2cc3c4c(cccc4n2)CC3)c1 587212353 GRJHWAUFGBSAEZ-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF CCCC=CC=CCCC=CC=CC(=O)NCC(C)C 2356383032 WNSKMJPVTNVRSD-UHFFFAOYSA-N 275.436 4.564 0 1 CJAF C/C=C/C=C/C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O 5179197 ZKBCBIRBLMTSPC-GBXKULHUSA-N 298.382 4.565 0 1 CJAF Cc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2cc1C 587153347 YVYOUSVYKRHJEM-OLZOCXBDSA-N 298.336 4.729 0 1 CJAF Cc1cc(C)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc2c1 587161100 JVOJSBMVLACOBC-LSDHHAIUSA-N 280.346 4.590 0 1 CJAF CC(C)(C)c1[nH]c2cc(F)ccc2c1-c1ccccn1 587636671 BVPSYWZTSMZDTB-UHFFFAOYSA-N 268.335 4.667 0 1 CJAF O=C(O)/C=C\C=C/C=C/CCCCCCCCCCCO 90730086 ZALZJWKAEHMXRH-OSNQGGIJSA-N 294.435 4.633 0 1 CJAF CCC/C=C(\c1cccnc1)c1c(C)c(O)c(C)c(C)c1O 169712482 FTSIMALXDIBWDL-CXUHLZMHSA-N 297.398 4.650 0 1 CJAF Cc1cccc2c1S[C@H](c1c[nH]c3ccccc13)CC2=O 299828815 HIBLXWIUYPZEES-KRWDZBQOSA-N 293.391 4.896 0 1 CJAF Cc1nc(C2CC2)sc1-c1cc2c3c(cccc3n1)CC2 587360486 NXXPYFBEGQTGEH-UHFFFAOYSA-N 292.407 4.643 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1N1CCC[C@@H](C)C1 587631990 ORAREUPOTMZHDD-SECBINFHSA-N 280.774 4.505 0 1 CJAF CC(=O)O[C@H](C)CC=CC=CCCCC=Cc1cccnc1 2356689518 LWASYDCNCSRSLB-QGZVFWFLSA-N 299.414 4.719 0 1 CJAF COc1ccc(-c2c(C)c(C)cc3ccc(O)cc23)cc1 13484480 BNWLWHSOEPNZKN-UHFFFAOYSA-N 278.351 4.838 0 1 CJAF Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1 26668931 NYIDPSGGLMYASF-ZWKOTPCHSA-N 283.802 4.622 0 1 CJAF Nc1cc(OCc2ccccc2)ccc1Nc1ccccc1 84672003 QWVLECAXWJVYSE-UHFFFAOYSA-N 290.366 4.591 0 1 CJAF Oc1ccc(-c2cccc3c2oc2ccccc23)c(O)c1 103246386 VBKNFQUHXXADOB-UHFFFAOYSA-N 276.291 4.664 0 1 CJAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C=CCC[C@@]43C)[C@@H]1CCC2=O 253639266 RJWNCDOWHNLVPF-OMWFQVSUSA-N 272.432 4.764 0 1 CJAF C[C@H]1CCc2sc(-c3nc4c(F)cccc4[nH]3)cc2C1 587033886 ODZRCAIMPLFZPZ-VIFPVBQESA-N 286.375 4.555 0 1 CJAF CC(C)(C)c1cccc2nc(CCc3ccccc3F)[nH]c12 587148701 DOUYCIZOXNABQY-UHFFFAOYSA-N 296.389 4.785 0 1 CJAF O=NCc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587190297 MPZXVANSSKVVIJ-UHFFFAOYSA-N 287.322 4.650 0 1 CJAF CCCCC[C@H](C(C)=O)c1cc2c3c(cccc3n1)CC2 587213765 LAGOYCSXZMWNOC-MRXNPFEDSA-N 281.399 4.586 0 1 CJAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](C)C1)[C@H]32 2356443044 YQAGYTQXUDVZAQ-GKCIPKSASA-N 294.442 4.695 0 1 CJAF Cc1cc2c(cc1Br)[C@]1(C)CC[C@H](O2)C1(C)C 13379468 YWVHFWCHATVMON-ZFWWWQNUSA-N 295.220 4.596 0 1 CJAF Cc1ccc2ccc(-c3cccc(Cl)c3)cc2n1 28823056 HNAVWOSKROEPOM-UHFFFAOYSA-N 253.732 4.864 0 1 CJAF in-vivo Cc1ccc2c(ccn2CCc2c[nH]c3ccccc23)c1 38328595 RZWUHYJOFRAEKT-UHFFFAOYSA-N 274.367 4.674 0 1 CJAF CC(=O)O[C@@H]1C=CC(C)(C)CC=C(C)CCC=C1C 253669947 XPXNFGPYKOTDBB-MRXNPFEDSA-N 262.393 4.577 0 1 CJAF CCc1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1CC 586879250 NBVOEJJXVUUNFT-UHFFFAOYSA-N 286.325 4.633 0 1 CJAF C[C@H](C1CCCC1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526837 TYNHHIOZOIRQLG-BFUOFWGJSA-N 298.426 4.726 0 1 CJAF Cc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccc(F)cc1 653822800 BUHCQRGRPHBFTP-BUXKBTBVSA-N 295.357 4.597 0 1 CJAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C 2356341407 NUHBHAAXQHHOMG-NLWGTHIKSA-N 286.459 4.558 0 1 CJAF CCC=Cc1cc(C)ccc1CCCCCC(=O)O 2356382736 MBKORRFLZXWAJL-UHFFFAOYSA-N 260.377 4.606 0 1 CJAF Cc1cccc(C)c1NC(=O)Nc1cc2sccc2n1C 6806704 SCYMCMKZNRNVIJ-UHFFFAOYSA-N 299.399 4.501 0 1 CJAF Cc1ccc(-c2csc3nc4ccccc4n23)cc1 6996643 JPOKDIRZAQTWFC-UHFFFAOYSA-N 264.353 4.524 0 1 CJAF Oc1ccc(C(c2ccc(O)cc2)C2CCCCC2)cc1 12353771 YZYGDZRBLOLVDY-UHFFFAOYSA-N 282.383 4.810 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4CO)CC[C@H]12 14654149 BYNLGAZDLCEGRX-YTYFBAJQSA-N 288.475 4.948 0 1 CJAF biogenic,in-vitro c1ccc(CN[C@]23CCCCC[C@@H]2Cc2ccccc23)cc1 27730273 JNQXJSHFCVCZTG-TZIWHRDSSA-N 291.438 4.808 0 1 CJAF CC[C@@H](c1ccc(-c2ccc(O)c(C)c2)cc1)n1ccnc1 43022654 VPMJSXBNLXRLAP-SFHVURJKSA-N 292.382 4.564 0 1 CJAF CC[C@@H](C)Nc1cc(Oc2cccc3ccccc23)ncn1 82067587 OIHSCPMPOGMQFD-CYBMUJFWSA-N 293.370 4.633 0 1 CJAF Cc1cccc(C(=O)c2coc3ccc(Cl)cc23)c1C 587276417 OERZSXRTYUDHSC-UHFFFAOYSA-N 284.742 4.934 0 1 CJAF Oc1c(-c2ccc(Cl)cc2)[nH]c2ccc(F)c(Cl)c12 587629187 YFRBUZXASZKRKU-UHFFFAOYSA-N 296.128 4.986 0 1 CJAF CCC[C@@H](C)CCCCCCC[C@@H](C)C(=O)OC 2356431744 CTQHJBHAWAQIFV-HUUCEWRRSA-N 256.430 4.962 0 1 CJAF CC1(C)CC(=O)c2ccc(-c3cccc(Cl)c3)cc21 45289237 MLEKUDPUDCDRFM-UHFFFAOYSA-N 270.759 4.871 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(S)c2c1 587641665 OBRHYQIHALVVDW-ZETCQYMHSA-N 273.323 4.989 0 1 CJAF CC(=O)CC/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)O 35324701 QIMVLWYRLMXOML-JEVJTUMJSA-N 292.419 4.840 0 1 CJAF biogenic,in-vitro CC(=O)CC/C=C(\C)CCC/C(C)=C/[C@H](O)CC(C)C 53276475 SKAGYYFYOGJRJI-MESSSBPMSA-N 280.452 4.826 0 1 CJAF COc1cccc([C@]23CCCN(CC=C(C)C)[C@@H](CC2)C3)c1 169352759 BGWJWORNIMWAQI-AZUAARDMSA-N 299.458 4.548 0 1 CJAF CSCC(C)(C)c1nc2cc(Cl)cc(Cl)c2[nH]1 586968597 GHVKVGAQBXZTDT-UHFFFAOYSA-N 289.231 4.510 0 1 CJAF O=C1c2ccccc2-c2cc(CC3CCC3)nc3cccc1c23 587206103 KHVWJQOGKJUJEY-UHFFFAOYSA-N 299.373 4.789 0 1 CJAF CC[C@H](C)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587956745 VUBNMJSXNSAFPV-ZETCQYMHSA-N 274.311 4.688 0 1 CJAF CCO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@@H](C)[C@@]21C 2356471916 FFUWAMHKUYRIBZ-GFOFROLCSA-N 262.393 4.664 0 1 CJAF CCCCC[C@@H]1OC(=O)CCCCCCCC=CC[C@@H]1O 2356485538 KFOLVZRHOIUOCW-IRXDYDNUSA-N 296.451 4.530 0 1 CJAF COC(=O)[C@@H]1[C@@H](CC=C(C)C)C(C)=CC[C@H]1c1ccccc1 2356516914 OYRJVROOPLKPTA-GBESFXJTSA-N 298.426 4.882 0 1 CJAF CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 34628467 KOEOACCGTWGKAB-UHFFFAOYSA-N 281.302 4.938 0 1 CJAF Cc1ccccc1[C@@H]1C[C@@H]1c1cc2c3c(cccc3n1)CC2 587214122 OWCYYZADWHQNBG-ROUUACIJSA-N 285.390 4.913 0 1 CJAF Fc1ccc2c(-c3ccccc3)c(C(F)(F)F)[nH]c2c1 587633574 GVUKHORLVMCFTQ-UHFFFAOYSA-N 279.236 4.993 0 1 CJAF CO[C@@H]1CCCc2nc(Nc3ccc(Cl)cc3)sc21 1857648981 LHJBEOBFAGOTMR-GFCCVEGCSA-N 294.807 4.564 0 1 CJAF CCN(Cc1ccccc1)[C@@H]1CCc2ccsc2CC1 1911585333 CVAIAAUHFMEJNA-QGZVFWFLSA-N 285.456 4.518 0 1 CJAF Cc1c(-c2ccnc(N)c2)sc2ccc(Cl)cc12 49047863 WEBLNFBGYPOHIG-UHFFFAOYSA-N 274.776 4.507 0 1 CJAF CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@](C)(O)c1ccccc1 49071004 NCSLHEUBVYHIGA-DOFQKKIESA-N 270.416 4.833 0 1 CJAF Cc1ccc(C)c2[nH]c(/C=C/c3ccc(F)cc3F)nc12 587151894 WMWPSDKWTLFNJT-SOFGYWHQSA-N 284.309 4.628 0 1 CJAF O=Cc1ccc(-c2ccccc2)c(-c2ccccc2)c1O 13558592 KOPNOIVAGMGWKU-UHFFFAOYSA-N 274.319 4.539 0 1 CJAF COc1ccc2cc(-c3cncc([C@@H](C)OC)c3)ccc2c1 40977532 OMFRIZLPVDHNSI-CYBMUJFWSA-N 293.366 4.618 0 1 CJAF Clc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586884999 SNCAVIBMSWJPOK-KVFJLYFUSA-N 286.806 4.684 0 1 CJAF Cc1ccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c(F)c1 587146895 ZXZPMNAIPOPBFJ-UHFFFAOYSA-N 282.362 4.975 0 1 CJAF Cc1ccc(C)c2[nH]c(-c3cc(N)cc4ccccc34)nc12 587251504 HCBCTUWKIKNTAO-UHFFFAOYSA-N 287.366 4.582 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccn3)c(OC)c2c1 587644199 PMCMNZUVXCBEJW-GFCCVEGCSA-N 280.371 4.752 0 1 CJAF Cc1ccnc2[nH]c(Cc3ccccc3-c3ccccc3)nc12 587959841 WVGKRRUUENVDIF-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF Cc1ccccc1-c1ccc(Cc2nc3cccnc3[nH]2)cc1 587959939 SQVLFJLAGVYLGH-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF COc1cc(Cl)cc2cc(-c3ccccc3)oc12 1772654595 YHDNVZSARMCGPE-UHFFFAOYSA-N 258.704 4.762 0 1 CJAF CC(=O)CCC=C(C)CC[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)O2 2356627163 YREXDJKVVZTWSU-JFIYKMOQSA-N 278.436 4.676 0 1 CJAF C[C@@H](O)C=CCC=CCC=CCCCCCCCC(=O)O 2356633179 PSQSSLVXOIJSMX-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF C[C@@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2)[C@@H]1C 2356759776 WLJYTMADBMAYPY-LTCOOKNTSA-N 252.357 4.771 0 1 CJAF C/C(=C\c1cccn2c(C)c(C)nc12)c1ccccc1 29413833 JGAGQDWSFLEGGO-OUKQBFOZSA-N 262.356 4.512 0 1 CJAF Fc1ccc([C@@H]2C[C@@H]2c2cc3c4c(cccc4n2)CC3)cc1 587212840 LHVJGWFBFAKBRG-IRXDYDNUSA-N 289.353 4.744 0 1 CJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cccc(F)c2[nH]1 587951969 KVMBKCJAVFMROM-XUJVJEKNSA-N 290.382 4.748 0 1 CJAF CC=Cc1cc(C)ccc1CCCCCCCC(=O)O 2356570506 KOYAYWARYIFYSV-UHFFFAOYSA-N 274.404 4.996 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1C(C)(C)CCC[C@]21CO 2356646210 UCTAUTWVETXTPX-QUCCMNQESA-N 286.459 4.813 0 1 CJAF CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)c(C)c1)OC2(C)C 28129315 QBOFQDFMEXQIRC-INMHGKMJSA-N 272.388 4.523 0 1 CJAF CCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2NCC 29135221 JJGYPZUXBFJJCT-MTCSXPRVSA-N 263.469 4.761 0 1 CJAF c1ccc(-c2nc3ccccn3c2-c2ccsc2)cc1 95574688 ZUOAWCROTAWZIM-UHFFFAOYSA-N 276.364 4.730 0 1 CJAF CCCOCCCOc1ccc(CC(CC)CC)cc1 103184915 DYUCMUSLCHASBW-UHFFFAOYSA-N 278.436 4.861 0 1 CJAF C[C@H](SCc1ccccc1)c1nc2cccc(F)c2[nH]1 586963914 RWZRIXUGBNPAFK-NSHDSACASA-N 286.375 4.696 0 1 CJAF Cc1ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2c1 587034659 XHCPRNZYODRITN-SNVBAGLBSA-N 282.412 4.725 0 1 CJAF CCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587099994 CGWLRUXWQKWPNG-UHFFFAOYSA-N 287.362 4.707 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cc(C)cc(C)c4c(N)c3[C@H](C1)C2 27524619 GOVGODJNGLRRGL-LSDHHAIUSA-N 292.426 4.820 0 1 CJAF c1ccc2c(c1)CC[C@@H]1CCCC[C@@]21N1CCCCC1 29571793 NAJSYLVUFCQREO-HKUYNNGSSA-N 269.432 4.504 0 1 CJAF CN1Cc2sc(Cl)cc2[C@@H](c2ccc(Cl)cc2)C1 34119869 DFCXWBMWAAGARV-GFCCVEGCSA-N 298.238 4.632 0 1 CJAF Cc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CN(C)C=C4 53257861 LOCXAALEVBWMBX-UHFFFAOYSA-N 276.383 4.662 0 1 CJAF COc1ccc2c(c1)CCCN2c1cccc2ccccc12 96910969 FDQUVMAKHZXEJX-UHFFFAOYSA-N 289.378 4.933 0 1 CJAF Fc1cccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c12 587085152 OPBPGUHEJUXMNE-UHFFFAOYSA-N 297.720 4.571 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cccc(F)c2[nH]1 587951968 KVMBKCJAVFMROM-JMSVASOKSA-N 290.382 4.748 0 1 CJAF CCCC[C@@H](CC)C[C@@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356802370 SDKUCFOAIGFXKN-KDOFPFPSSA-N 294.435 4.775 0 1 CJAF CCCC/C=C/[C@H](NC(=O)c1cccs1)c1ccccc1 5977939 PHJXWQBWAIVLJQ-RCLKMUNOSA-N 299.439 4.966 0 1 CJAF Clc1cc(Br)cc2nc(C3=CCCC3)[nH]c12 586886065 ZFTNOOOAMTXUAI-UHFFFAOYSA-N 297.583 4.546 0 1 CJAF CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(N=S)[C@H]2CC1 2356430516 NBLCYHOPKZIVLV-XGUBFFRZSA-N 251.439 4.514 0 1 CJAF CC=Cc1cc(OC)c2oc(-c3ccc(O)cc3)cc2c1 2356553560 FKFOKMFTSLBPAJ-UHFFFAOYSA-N 280.323 4.847 0 1 CJAF O=C1N(c2ccccc2)[C@H](c2ccccc2)C12CCCCC2 32221758 AEIVOTLFPKAXOZ-GOSISDBHSA-N 291.394 4.725 0 3 CJAF CC(C)=CCC1(CC=C(C)C)C(=O)Nc2ccccc2C1=O 49067443 WXQLUFNEOVTTNU-UHFFFAOYSA-N 297.398 4.520 0 1 CJAF CN(Cc1ccccc1)C12C[C@@H]3CC(C[C@@H](C3)C1)C2(C)C 95558880 LLHKJAFDNSAYHA-ZVBHREPYSA-N 283.459 4.723 0 1 CJAF CCCNc1ccc(Oc2ccc(CC)cc2O)c(F)c1 95574068 IFHBIDMUWHNCKB-UHFFFAOYSA-N 289.350 4.708 0 1 CJAF O=C(c1ccc(Cl)cc1)c1coc2ccc(Cl)cc12 587277801 CVWJZEQOCYHWKB-UHFFFAOYSA-N 291.133 4.971 0 1 CJAF Cc1cccc(C(C)(C)C)c1OCCCCN1CCCC1 3003625 YYBDDBLJYQGTEL-UHFFFAOYSA-N 289.463 4.547 0 3 CJAF C[C@@H](c1c[nH]c2ccccc12)c1cn(C)c2ccccc12 198513320 SMZPBXZUJMAPRP-ZDUSSCGKSA-N 274.367 4.811 0 3 CJAF Cc1cc2nc(C3(F)CCCCC3)[nH]c2cc1Cl 587131895 WGDRJHPYPAKIDX-UHFFFAOYSA-N 266.747 4.654 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1N1CCC[C@@H](C)C1 587631552 GCMJFKKNGHVPKC-SECBINFHSA-N 280.774 4.505 0 1 CJAF CC(=O)c1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1 587967527 KUVPGKJYLJRHHM-JLHYYAGUSA-N 282.387 4.915 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1ccc(C)o1 963237129 HDRZKNJHRFTZSJ-AUUYWEPGSA-N 283.415 4.508 0 1 CJAF Cc1nc(Nc2cccc3ccccc23)c(C)c(C)c1O 1772580309 XDOTZRJSWHEOOD-UHFFFAOYSA-N 278.355 4.609 0 1 CJAF Oc1ccc2[nH]cc(-c3ccc4cc(Cl)ccc4n3)c2c1 26580274 LNMOPWDGPNFCTB-UHFFFAOYSA-N 294.741 4.742 0 1 CJAF O=C1CCCC/C=C\CCCCCCCCCO1 33702893 HMWPDRYGIBLSHB-XQRVVYSFSA-N 252.398 4.781 0 1 CJAF CCCC[C@H](CC)C[C@@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356802371 SDKUCFOAIGFXKN-KSSFIOAISA-N 294.435 4.775 0 1 CJAF CCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 100720379 LSFUFJYYLJNECE-YYIAUSFCSA-N 277.839 4.706 0 1 CJAF CC(C)COc1ccc(-c2ccc(OCC(C)C)o2)o1 238734969 ZNKHZNREKSGKIK-UHFFFAOYSA-N 278.348 4.609 0 1 CJAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586914346 VMVDLHOKPRRDJF-SDBXPKJASA-N 299.201 4.542 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cc3ccccc3cc2[nH]1 587968352 ZOKLVFIHYXOJRI-IUODEOHRSA-N 262.356 4.786 0 1 CJAF CCCN(CCC)[C@H]1C[C@@H]1c1cccc2ccsc12 29243188 UMCFFUNDFPUJQG-CVEARBPZSA-N 273.445 4.879 0 1 CJAF COc1cc2c(cc1N)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12 49090021 UQDHMRLUENFROW-HDCQOPJRSA-N 299.458 4.770 0 1 CJAF Cc1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1C 587079602 DXVHLBOIEUDPEI-HNNXBMFYSA-N 298.773 4.509 0 1 CJAF CC1(C)CCC(Cc2nc3cccc(Cl)c3[nH]2)CC1 587960827 CEDZHMHDPKJMIX-UHFFFAOYSA-N 276.811 4.975 0 1 CJAF C[C@@H](CCN1CCCCC1)c1ccc2ccccc2c1 1772635381 LZOZNAVWZSASSB-INIZCTEOSA-N 267.416 4.819 0 1 CJAF Cc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1 1857547896 NPQIVNMWNVQKES-UHFFFAOYSA-N 260.340 4.548 0 1 CJAF CC(=O)c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1 3473269 XVTRUNNIGJWXKK-UHFFFAOYSA-N 272.388 4.612 0 1 CJAF biogenic,in-vitro CC1=CC[C@H]([C@@H](C)CCN(C)c2ccccc2)CC1 49089809 HBKZUXMEQSTDEX-IRXDYDNUSA-N 257.421 4.895 0 1 CJAF CC(C)C[C@@H](C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523352 HYDXJLVPACSDQQ-FZKQIMNGSA-N 286.415 4.581 0 1 CJAF CCCC/C=C\c1nc2cccc(Br)c2[nH]1 587966602 WWFBKLNNCBLFQW-UITAMQMPSA-N 279.181 4.529 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2cc(F)c(F)cc2[nH]1 587969567 ZOIJXRXQKDGNKV-XFFZJAGNSA-N 276.330 4.991 0 1 CJAF CC(=O)O[C@H](C=C(C)C)CC(C)=C1CC=C(C)CC1 2356392612 JDDQDMUSABHSGX-QGZVFWFLSA-N 262.393 4.721 0 1 CJAF Cc1cc(C(C)(C)C)ccc1SCc1ccccn1 26279410 WYGSIIOITOASEB-UHFFFAOYSA-N 271.429 4.980 0 1 CJAF CCC[C@@]1(C2=CCc3ccccc32)Cc2ccccc2[C@@H]1O 45300768 YYGSNYIVZOJBJG-SFTDATJTSA-N 290.406 4.702 0 1 CJAF Cc1cccc(Nc2nnc(-c3ccccc3)s2)c1C 64453534 IODHNCYHJCBNPJ-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF CC[C@H](C)CCC/C=C/[C@H](C)[C@H](O)CCCCCC(=O)O 238739427 JDRSUMSNQYUZNP-ABAAJBEXSA-N 298.467 4.791 0 1 CJAF Oc1c(-c2ccc(F)cc2F)[nH]c2ccc(F)c(Cl)c12 587629254 GWUMDJNRNTVLTA-UHFFFAOYSA-N 297.663 4.611 0 1 CJAF Oc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(F)ccc12 587633104 RYIKXBRPAFTOLV-UHFFFAOYSA-N 296.128 4.986 0 1 CJAF Cc1c(-c2ccccc2Cl)[nH]c2cccc(F)c12 587633129 SQULFXZNOZNWJV-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(C)=O)c2c1 587639682 BLPWXKXJHSYHFI-MRVPVSSYSA-N 283.293 4.903 0 1 CJAF CC(C)=CCOc1ccc(NC(=O)Nc2ccccc2)cc1 1772622331 SCMXQXZCYGHKIM-UHFFFAOYSA-N 296.370 4.676 0 1 CJAF COc1cc(C)c(OC(C)=O)c2c1[C@@H](C)CC[C@H]2C(C)C 2356609545 FGAHXHUUZJEQAK-FZMZJTMJSA-N 290.403 4.566 0 1 CJAF CCCCOc1cc2cc(C)nc3cc(C)oc(c1)c23 45348020 XCZFJRXDXPQLGM-UHFFFAOYSA-N 269.344 4.777 0 1 CJAF CCCC[C@@H]1[C@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C 100812620 BGNPBRDPWFXAKX-AKHDSKFASA-N 271.448 4.752 0 1 CJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)C=CC[C@H]12 253645534 KRVXMNNRSSQZJP-UDCICVEGSA-N 274.448 4.556 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586891510 RJSANLRCRINDCP-SJKOYZFVSA-N 256.393 4.764 0 1 CJAF CC(C)(C)C(=O)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633932 OWMBXTOWLJLCIP-UHFFFAOYSA-N 287.256 4.555 0 1 CJAF Oc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587969139 QZNKSWRKTCEPKS-FLIBITNWSA-N 286.334 4.592 0 1 CJAF CCCN1[C@H](c2c(C)[nH]c(C)c2C)c2ccccc2C[C@H]1C 963258602 PFILEHPAEXOOJE-XCLFUZPHSA-N 296.458 4.686 0 1 CJAF O=C1c2ccccc2C(=Cc2ccccc2O)c2ccccc21 27656779 RANCWIVTRGHMTA-UHFFFAOYSA-N 298.341 4.526 0 1 CJAF O=C(O)C[C@H](O)CCCCCCCCC1CCCCCC1 238732872 LRYLRZHTMCZUPE-QGZVFWFLSA-N 298.467 4.913 0 1 CJAF Cc1ccc2c(ccc3[nH]c(-c4ccc(Cl)cc4)nc32)n1 587068917 FVHXUSHNJMGNIH-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF Fc1cccc2[nH]c(-c3ccccc3)c(C(F)(F)F)c12 587633694 IXYDWWPRRXZVRW-UHFFFAOYSA-N 279.236 4.993 0 1 CJAF N=C(N)c1ccc(-c2ccc(-c3ccc(F)cc3)s2)cc1 1772620417 OOBDIZGEBQWOEF-UHFFFAOYSA-N 296.370 4.505 0 1 CJAF c1ccc(-c2cnc(Nc3ccc4cnccc4c3)o2)cc1 1492373 WJLFJTMIIKHLCP-UHFFFAOYSA-N 287.322 4.633 0 1 CJAF CN(C/C=C/c1ccccc1)[C@@H]1CCCc2ccccc21 28247859 WQYVGOMEZYNNSE-OJLWIZQOSA-N 277.411 4.709 0 1 CJAF Clc1cccc2c1CCC[C@H]2Nc1nc2ccccc2[nH]1 40847407 JXQZLHYWQBGVOS-CQSZACIVSA-N 297.789 4.706 0 1 CJAF Cc1ccc([C@@H]2CCc3c2nc2cccc4c2c3CC4)cc1 587213056 GCJJSKWRVHDPHL-INIZCTEOSA-N 285.390 4.720 0 1 CJAF CCC[C@H](C)CCCCCCC[C@H](C)C(=O)OC 2356431743 CTQHJBHAWAQIFV-GJZGRUSLSA-N 256.430 4.962 0 1 CJAF CC(C)(C)c1cccc(-c2cnc3ccccc3n2)c1 96915130 YKZKPESVLSKTBI-UHFFFAOYSA-N 262.356 4.594 0 1 CJAF Fc1c([C@H]2N=CNc3ccccc32)sc2ccccc12 205561712 HTWSOEHAMKMYPT-HNNXBMFYSA-N 282.343 4.584 0 1 CJAF Fc1c(Cl)cccc1-c1cc2c3c(cccc3n1)CC2 587210108 FPNCHIWRGKPITO-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF C/C(=C/c1nc2cc(Cl)cnc2[nH]1)C1CCCCC1 587967790 MNWWXMIMJWHOFS-YFHOEESVSA-N 275.783 4.595 0 1 CJAF O=Nc1c2cc(-c3ccccc3)[nH]nc-2c2ccccc12 100492477 UQXFPPZYIHJLBY-UHFFFAOYSA-N 273.295 4.733 0 3 CJAF CCC/C=C/C/C=C/C/C=C/CCCCC(=O)O 33820300 SBEXLJDCZSJDLW-JSIPCRQOSA-N 250.382 4.880 0 1 CJAF CCCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCC(=O)O 34961777 OZPPQSOXVISEGQ-VARPNWIKSA-N 294.435 4.872 0 1 CJAF Cc1cc(-c2cccc(O)c2)sc1-c1cccc(O)c1 45285735 LRHCSXOEZSEMIF-UHFFFAOYSA-N 282.364 4.802 0 1 CJAF in-vivo CCCCC/C=C/c1cc2c3c(cccc3n1)CC2 587213466 IQDIBRKJTFXGKY-RMKNXTFCSA-N 251.373 4.927 0 1 CJAF Cc1c(-c2ccc(F)cc2F)[nH]c2cccc(F)c12 587634588 LEOJLXFSCSPANX-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF Cc1ccc(C)c(Cc2nc3ccc4c(c3[nH]2)CCCC4)c1 587958838 KQSQWRAWBHGGMM-UHFFFAOYSA-N 290.410 4.649 0 1 CJAF Cc1cc(C)c2cc(CNC3CCCCCCC3)[nH]c2c1 1772624880 AZYSCNADHORQRF-UHFFFAOYSA-N 284.447 4.987 0 1 CJAF Nc1sc2ccccc2c1Oc1cccc(Cl)c1 1857537885 DESLPMRDRQLKNY-UHFFFAOYSA-N 275.760 4.929 0 1 CJAF c1ccc2c(Sc3nc4ccccc4s3)nccc2c1 1911574948 PMVZOOKMNNHECJ-UHFFFAOYSA-N 294.404 4.996 0 1 CJAF CC(=O)CCC=C(C)CCC(=O)[C@@]1(C)CC[C@H]1C(C)C 2356534261 IGJMOONLKHMHNY-WMZOPIPTSA-N 278.436 4.724 0 1 CJAF COc1cc(C)c(O)c(CC=C(C)CCC=C(C)C)c1 2356550565 XKPAGCGTQMRIAP-UHFFFAOYSA-N 274.404 4.944 0 1 CJAF CC[C@H](C)C=C(C)C=C(C)c1oc(OC)c(C)c(=O)c1C 2356864531 VVXIWDINVFYTTQ-NSHDSACASA-N 290.403 4.661 0 1 CJAF c1ccc2c(-c3nccc4c3[nH]c3ccccc34)c[nH]c2c1 14517367 OGIMCDMIYGVEHU-UHFFFAOYSA-N 283.334 4.864 0 1 CJAF CC(C)n1cncc1-c1cccc(Oc2ccccc2)c1 103190089 JHABDJYTNVMVGX-UHFFFAOYSA-N 278.355 4.923 0 1 CJAF Cc1c(Cl)ccc2nc(-c3ccc(O)cc3Cl)[nH]c12 587055636 VTXUXFDOHPAZJW-UHFFFAOYSA-N 293.153 4.551 0 1 CJAF N=C(NCc1ccccc1Cl)c1ccc2ccccc2c1 13487840 AEQRNCMYEJOFBY-UHFFFAOYSA-N 294.785 4.608 0 1 CJAF C[C@@]12CCCCN1C[C@H](c1ccccc1)c1ccccc12 29238094 DMGWQPOLJPEDDR-QUCCMNQESA-N 277.411 4.533 0 1 CJAF CC[C@H](C)/C=C/C(C)=C/C[C@H](C)/C=C/C=C/C(=O)OC 32296346 DLNJQMUZKSNTET-JMXAGWQHSA-N 276.420 4.847 0 1 CJAF CCC1=NC[C@@H](C)[C@@](Cc2ccccc2)(c2ccccc2)O1 169315802 JJOZPCSPPYNOHU-UZLBHIALSA-N 293.410 4.599 0 1 CJAF CNc1cc(Cl)ccc1-c1nc2cc(C)cc(C)c2[nH]1 587067357 WBRSXMASQLHLGF-UHFFFAOYSA-N 285.778 4.542 0 1 CJAF CC(=O)c1ccc2nc(CC3CCC(C)(C)CC3)[nH]c2c1 587963766 SPSCPQWYOKMLGU-UHFFFAOYSA-N 284.403 4.524 0 1 CJAF Cc1c(F)ccc2c1[C@](C(C)C)(C1CCCCC1)NCC2 962094387 SHAQNFNTVAWDGV-IBGZPJMESA-N 289.438 4.711 0 1 CJAF Cc1ccccc1-c1nc(CN[C@@H](C)C2CCCCC2)co1 72102192 MXVVLHYSVADISB-HNNXBMFYSA-N 298.430 4.708 0 1 CJAF Fc1c(Cl)cc2[nH]c(-c3ccc(Cl)cc3)nc2c1F 587069967 NFMLPHQERSSYPS-UHFFFAOYSA-N 299.107 4.815 0 1 CJAF CC/C(=C\c1nc2cccc(O)c2[nH]1)c1ccc(C)cc1 587966663 KGYFKKPTNNDTAR-ACCUITESSA-N 278.355 4.528 0 1 CJAF COc1ccc(/C=C/c2ccc3ccccc3c2)cc1N 28115072 HZTPITOOFSOVEQ-VOTSOKGWSA-N 275.351 4.601 0 1 CJAF CNCC[C@H](Oc1ccc2ccsc2c1)c1ccccc1 28378252 ONYJLZHVQXCGPF-KRWDZBQOSA-N 297.423 4.631 0 1 CJAF CCN(CC)Cc1cc(-c2ccccc2)c2ccccc2n1 29208199 SSUORSVCIOVXBS-UHFFFAOYSA-N 290.410 4.744 0 1 CJAF Cc1c(-c2ccc(O)cc2)n(C(C)C)c2ccc(O)cc12 29223782 YXOFCHSGCLOIGB-UHFFFAOYSA-N 281.355 4.609 0 1 CJAF FC(F)(F)c1ccccc1-c1cccc(-c2c[nH]cn2)c1 58583502 LOMHDTDKMKKMKY-UHFFFAOYSA-N 288.272 4.763 0 1 CJAF c1ccc2nc(-c3cc4c5c(cccc5n3)CC4)ccc2c1 587212019 KGGBLJFFKNEFLC-UHFFFAOYSA-N 282.346 4.549 0 1 CJAF c1ccc(C[C@H]2CCCc3nc4cccc5c4c(c32)CC5)cc1 587214522 BGVLNIRBJFIOGP-QGZVFWFLSA-N 299.417 4.996 0 1 CJAF c1ccc(Sc2ccc3nc(CC4CC4)[nH]c3c2)cc1 587963944 WOJZEFGEYMKSNT-UHFFFAOYSA-N 280.396 4.667 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](C=C[C@H]12)[C@@](C)(O)C3 2356631369 ZXSKXZSTACCICB-URTLRTLISA-N 288.475 4.946 0 1 CJAF COC(=O)[C@H]1[C@H]2CC[C@H](C2)C[C@@H]1c1ccc2ccccc2c1 13809580 MMQIRPMTFUSCNV-MAAHGYRXSA-N 294.394 4.533 0 1 CJAF CC/C=C\C/C=C\C[C@@H]1O[C@H]1CCCCCCCC(=O)O 14616306 JTEGNNHWOIJBJZ-ZQLDCXAZSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CN[C@H]1C[C@H](c2ccc(Cl)cc2Cl)c2ccccc21 29481789 FZVZQSNRXRBRNV-HOCLYGCPSA-N 292.209 4.790 0 1 CJAF COCCCCCOc1ccc(Oc2ccccc2)cc1 103286870 MAFDEVUGGJLURF-UHFFFAOYSA-N 286.371 4.674 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3)nc12 587163042 ZLKWTOCBDVHCBZ-HUUCEWRRSA-N 280.346 4.590 0 1 CJAF CCC(C)(C)[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4 587214607 CGDXWYQZLLSMJQ-CQSZACIVSA-N 279.427 4.875 0 1 CJAF CCC1=C[C@H](C[C@@H](CC)C[C@@H](C)CC)OC1=CC(=O)OC 2356645469 RLUDYXBURNZPFV-DZKIICNBSA-N 294.435 4.631 0 1 CJAF CC[C@H](C)/C=C/C(C)=C/C[C@H](C)/C=C/C=C/C(=O)O 14822819 ZUKTWAFESTXCFD-USSQNJQLSA-N 262.393 4.758 0 1 CJAF CCCN(CCC)[C@H]1C[C@H]1c1cccc2ccsc12 29243200 UMCFFUNDFPUJQG-HOTGVXAUSA-N 273.445 4.879 0 1 CJAF CCC/C=C\C/C=C\C/C=C\CCCCC(=O)O 169621946 SBEXLJDCZSJDLW-YSTUJMKBSA-N 250.382 4.880 0 1 CJAF CNc1cc(Cl)ccc1-c1nc2ccc(C)c(C)c2[nH]1 587066490 CGQJMFVZRCFPHW-UHFFFAOYSA-N 285.778 4.542 0 1 CJAF CNc1cc(Cl)ccc1-c1nc2c(C)ccc(C)c2[nH]1 587066829 IBCYHENOXDNJLD-UHFFFAOYSA-N 285.778 4.542 0 1 CJAF CCC1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587527459 WKHWAWALFRNONN-UHFFFAOYSA-N 298.426 4.870 0 1 CJAF Cc1c(F)ccc2nc(CC3CCCCCC3)[nH]c12 587961492 UHXFVOBYJYRPBN-UHFFFAOYSA-N 260.356 4.523 0 1 CJAF CC(C)=CCC[C@@H](C)c1c(O)cc(C)c2ncoc12 2356790044 FAZDIHOTHOKYGJ-LLVKDONJSA-N 259.349 4.692 0 1 CJAF C1=C(CCCCN2CCCCC2)c2ccccc2CC1 13759840 QZTMXDNNFGQPIL-UHFFFAOYSA-N 269.432 4.672 0 1 CJAF Fc1cccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586879526 GEAJZQGFMOSCHA-UHFFFAOYSA-N 266.319 4.637 0 1 CJAF CCc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587162698 YEKGYVFYWKHGAP-LSDHHAIUSA-N 280.346 4.536 0 1 CJAF Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1F 13645071 HZPYQCSGTTZVLW-UHFFFAOYSA-N 288.705 4.711 0 1 CJAF CCCCCCc1ccc(NC(=O)C=C(C)C)cc1 14969038 SEUIJTZOZOVAAV-UHFFFAOYSA-N 259.393 4.714 0 1 CJAF CSc1ccccc1[C@H]1CN2CCC[C@@H]2c2ccccc21 26672929 UJOZKCHRUXUTNB-ZWKOTPCHSA-N 295.451 4.691 0 1 CJAF CCCC[Si]1(CCCC)c2ccccc2-c2ccccc21 196246079 ZGDIEFNLKJTJFB-UHFFFAOYSA-N 294.514 4.830 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586886285 BKVXCDPGXJGORL-ZANVPECISA-N 286.272 4.624 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccccn1 587627281 RLPKIMKHDXZGAU-UHFFFAOYSA-N 256.736 4.500 0 1 CJAF CC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc(F)ccc12 587633260 XAEJBRWNYUQIBU-UHFFFAOYSA-N 287.721 4.830 0 1 CJAF Cc1cccc(-c2c(C(F)(F)F)[nH]c3cccc(F)c23)n1 587633736 KIHJJEGHGVRFTC-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF Cc1sc2c(c1C)CCN[C@]2(C)[C@@H](C)C1CCCCC1 963027324 PWEHRUWUCKUVNC-SCLBCKFNSA-N 291.504 4.942 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@H]1[C@@H]1CC=CCC1 963231429 QZJJXKQCAMVJSC-GPMSIDNRSA-N 269.432 4.741 0 1 CJAF CCC1=C[C@H](C[C@H](CC)C[C@H](C)CC)OC1=CC(=O)OC 2356645470 RLUDYXBURNZPFV-FMKPAKJESA-N 294.435 4.631 0 1 CJAF C[C@H](OC(=S)Nc1ccccc1)c1ccc(Cl)cc1 40892122 QAYITSGNUSQOTR-NSHDSACASA-N 291.803 4.815 0 1 CJAF Clc1ccc(-c2nnc(-c3c[nH]c4ccccc34)o2)cc1 43016806 RFNNOKOGDAAVIM-UHFFFAOYSA-N 295.729 4.538 0 1 CJAF Cc1cc(C)c(NC(=O)[C@H]2[C@H]3/C=C/CCCC[C@H]32)c(C)c1 137715912 FUGMKBRRIMVJBR-LAJTZSOWSA-N 283.415 4.543 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(CO)[C@H](CC[C@H]21)C3 238730878 BYNLGAZDLCEGRX-NQAGYIRISA-N 288.475 4.948 0 1 CJAF CCCCn1ccc2c3cc(Cl)ccc3nc-2c1 377816015 MFEJIZLAZCONMF-UHFFFAOYSA-N 258.752 4.595 0 1 CJAF Cc1cc(C)c2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc2c1 586893532 ZYWAZDMNGMWPPT-OXJNMPFZSA-N 288.394 4.551 0 1 CJAF Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 29059794 FHTKTADYDYDEMS-UHFFFAOYSA-N 269.127 4.800 0 1 CJAF in-vivo CCCCC/C=C\C/C=C\CC[C@@H](O)CCCCC(=O)O 33822276 PQSDHPDBFBVDTD-SVCKQPKZSA-N 296.451 4.855 0 1 CJAF O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCC1 73157534 JSLCSXLAZLQRQE-UHFFFAOYSA-N 281.355 4.845 0 1 CJAF C/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccc(OC)cc1)O2 238735501 VIIMZQYLSFKCBR-WTAWDTCZSA-N 280.367 4.966 0 1 CJAF Clc1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586885725 NONOSGFUFZQKAX-FZKQIMNGSA-N 294.785 4.588 0 1 CJAF Cc1ccc(C)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc12 587961793 UTJMRIKRSQRLRK-HOTGVXAUSA-N 276.383 4.526 0 1 CJAF CCC(C)(C)[C@@H]1NCCc2cccc(-c3ccccc3)c21 962658627 DIVRDLFEYHFWCE-LJQANCHMSA-N 279.427 4.977 0 1 CJAF COc1ccc([C@H]2CCc3c(ccc4ccccc34)O2)cc1 1857569321 NIKJZPGTSSBNEL-LJQANCHMSA-N 290.362 4.915 0 1 CJAF CCCC/C=C/CCCCCCCCOP(=O)(O)O 13648500 UNBFYEIEMBSWCK-AATRIKPKSA-N 292.356 4.573 0 1 CJAF in-vivo CC(C)(C)CCCCCNc1cccc2[nH]c(=O)ccc12 29231492 AMMAYCQJRNXTDK-UHFFFAOYSA-N 286.419 4.547 0 1 CJAF CCC/C=C(\c1ccc(Cl)cc1)c1cccnc1 72186630 ZMPYYOWITQIYDF-OMCISZLKSA-N 257.764 4.967 0 1 CJAF CCC1=Nc2ccccc2C[C@@H](c2ccc(C)cc2)N1C 101298754 SAWIQYONUBNFCE-SFHVURJKSA-N 278.399 4.664 0 1 CJAF Fc1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1 103198183 BOPZHZDZLWWONB-UHFFFAOYSA-N 273.694 4.801 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccc(F)c(F)c2[nH]1 586902655 FBUJLYZHRHSCRT-UHFFFAOYSA-N 298.292 4.817 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524863 NWLUUHQPQFTTER-FXAWDEMLSA-N 298.426 4.726 0 1 CJAF Fc1ccc(F)c(-c2csc(-c3ccccc3F)n2)c1 587921692 SEJGWDRCPQNYJY-UHFFFAOYSA-N 291.297 4.894 0 1 CJAF COc1cccc(NC(=O)Oc2cc(C(C)C)ccc2C)c1 1772649613 HFFBJJMQHTVHIQ-UHFFFAOYSA-N 299.370 4.738 0 1 CJAF C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@@H]1CC2 4352597 KRVXMNNRSSQZJP-QNQMUUSYSA-N 274.448 4.556 0 1 CJAF COc1ccc(C2=Nc3ccccc3N=C(SC)C2)cc1 5811541 WTJZQIABEHYFKS-UHFFFAOYSA-N 296.395 4.613 0 1 CJAF CCCC/C=C/[C@@H](NC(=O)C(C)(C)C)c1ccccc1 5977940 KCTBFCFWJGDMGN-WSYSLRRZSA-N 273.420 4.636 0 1 CJAF Cc1ccc(C(C)C)cc1OC(=O)Nc1ccccc1 32172524 PXNIAKKTSIVKRD-UHFFFAOYSA-N 269.344 4.729 0 1 CJAF Cc1ccc([C@]2(C)CC/C(=C/Br)[C@@H]2C)c(O)c1 39204727 NMLVDTALIABULP-DJWLAJMSSA-N 295.220 4.667 0 1 CJAF O=C(Nc1cccc(-c2ccccc2)c1)Oc1ccccc1 70463151 SKGLGWWEORHRJA-UHFFFAOYSA-N 289.334 4.965 0 1 CJAF Cc1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1C 586886167 FFNDSMGHMFWXAN-OXQOHEQNSA-N 288.394 4.551 0 1 CJAF Cc1ccc(CC(=O)c2coc3ccc(Cl)cc23)cc1 587275977 IQMWXCBDURFTPE-UHFFFAOYSA-N 284.742 4.820 0 1 CJAF CCC[C@]1(c2ccc(C)cc2)NCCc2cc(C)c(F)cc21 962297802 LDLJDZNOHQMMBS-HXUWFJFHSA-N 297.417 4.632 0 1 CJAF CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C=Cc1ccccc1 2356319986 XUHLCFAFTMPEKX-NXHRZFHOSA-N 286.415 4.704 0 1 CJAF COc1cc2c(cc1C)C(=O)C[C@@H]1[C@H](CCCC1(C)C)C2 2356331201 YGHHDOHBMJZCSO-CZUORRHYSA-N 286.415 4.575 0 1 CJAF C/C(=C1\CCCc2c(C)ccnc21)c1ccc(C)cc1 3827274 REEZUWPQDXCHBP-SDXDJHTJSA-N 263.384 4.965 0 1 CJAF COc1ccccc1-c1[nH]c(Cl)c(Cl)c1Cl 71294597 OGECRGGAYWTHLI-UHFFFAOYSA-N 276.550 4.651 0 1 CJAF CCCOc1ccc(-c2cc(OC)c3ccccc3n2)cc1 72106264 ZNEMOMJMGFIEHH-UHFFFAOYSA-N 293.366 4.699 0 1 CJAF Cc1c(C(=O)c2coc3ccccc23)oc2ccccc12 587280976 MFMPIISEFPGJHP-UHFFFAOYSA-N 276.291 4.718 0 1 CJAF CCC[C@@H]1CCC[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963097378 DZDZCKGAGBWEIT-GJYPPUQNSA-N 287.422 4.642 0 1 CJAF CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)OC[C@H]12 2356791549 IRRQWUGRWFZORI-SPYBWZPUSA-N 288.431 4.659 0 1 CJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)C3 5791415 XGDSLUTYSLVPEK-PCMNTEJDSA-N 288.475 4.946 0 1 CJAF C/C(=C\c1ccc2ccccc2c1)c1cc(O)cc(O)c1 40950899 HBIPUHZTIRIEQR-MDWZMJQESA-N 276.335 4.812 0 1 CJAF O=C(O)CC1(CCc2ccccc2)C2CC3CC(C2)CC1C3 73196119 NGTJACVQOLODSA-UHFFFAOYSA-N 298.426 4.536 0 1 CJAF Cc1cccc(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 103171958 HIQZFXYXMYQCMA-HYVNUMGLSA-N 274.404 4.613 0 1 CJAF C[C@H]1[C@@]23CC[C@@]14CCC[C@H]1CC[C@]2(c2ccccc2N3)[C@@H]14 238758845 VAICMSVUZDXULU-OXKDHXHXSA-N 279.427 4.729 0 1 CJAF CCCC1(c2nc3cccc(OC(F)(F)F)c3[nH]2)CCC1 586877911 WHERMUDVBOCMNK-UHFFFAOYSA-N 298.308 4.683 0 1 CJAF Cc1c(F)ccc2nc(CC3CCC(C)(C)CC3)[nH]c12 587961605 GIWDTLYRVNNYFU-UHFFFAOYSA-N 274.383 4.769 0 1 CJAF FC(F)(F)c1cccc(-c2c[nH]c(-c3ccccc3)n2)c1 13560645 FFLKPRMUNQCFGJ-UHFFFAOYSA-N 288.272 4.763 0 1 CJAF CCCCO[C@H](c1ccc(Cl)cc1)c1cccnc1 72103542 JZKBXNANEZSAFK-MRXNPFEDSA-N 275.779 4.641 0 1 CJAF Cc1cccc2c1/C(=C/c1c[nH]c3ccccc13)C=N2 72137475 SSUSRDNOIZRERP-NTEUORMPSA-N 258.324 4.733 0 1 CJAF CCCCC/C=C/CCC(=O)CCCCCC(=O)OC 238744210 DPZOULRIJPPYGZ-BQYQJAHWSA-N 282.424 4.596 0 1 CJAF Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc(F)ccc12 587634959 WJJXXURLABYNSI-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF COc1cccc([C@H](C)Cc2nc3c(C)ccc(C)c3[nH]2)c1 587930031 FPUVCUWETVPPOP-CQSZACIVSA-N 294.398 4.535 0 1 CJAF C=CC=CC[C@@H]1CCC[C@@H]2N[C@@H](CCCC=CO)CC[C@H]12 2356756953 GXZCKCZTZVNHRX-HCXYKTFWSA-N 289.463 4.898 0 1 CJAF CCCCCC=CCC=CCCC=CC[C@H](O)[C@@H](C)N 2356788725 CJPAHDXHCYFKCY-MSOLQXFVSA-N 279.468 4.504 0 1 CJAF CC(C)=CCC/C(C)=C/Cc1cc(=O)c2ccccc2n1C 15120643 QMQHUZIWKIVYLV-FOWTUZBSSA-N 295.426 4.774 0 1 CJAF Fc1ccc2c(=S)cc(-c3ccccc3)oc2c1 45338284 NODMCHGAALNZRH-UHFFFAOYSA-N 256.301 4.968 0 1 CJAF Cc1ccc(C(=O)c2c(N)sc3c2CCCCCC3)cc1 71341215 ZQKOXWOWDASRKC-UHFFFAOYSA-N 299.439 4.529 0 1 CJAF Cc1ccc(-c2nc3cccc4c3c(c2C)CC4)cc1C 587213041 FVJOYYLULJCWAS-UHFFFAOYSA-N 273.379 4.926 0 1 CJAF Cc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2n1 587968224 LWTMJBGRIQQZQX-BENRWUELSA-N 285.350 4.590 0 1 CJAF Fc1cccc2c(Cc3c[nH]c4c(F)cccc34)c[nH]c12 1772654338 USLWZUWMLIGQDV-UHFFFAOYSA-N 282.293 4.518 0 1 CJAF CN1C(=CC=C2C=Nc3ccccc32)C=Cc2ccccc21 1857584432 FFNDRAJLGVDTRV-UHFFFAOYSA-N 284.362 4.833 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356321064 KJOGOLSOEXXZDR-JUKXBMAYSA-N 292.438 4.648 0 1 CJAF CC(=O)O[C@@H]1CC(=C(C)C)C/C=C(\C)CC/C=C\1C 238740050 OXJUCRSRUSGNPP-FISLVEIUSA-N 262.393 4.721 0 1 CJAF CCCCCCc1nc2cccc3c2c(c1C)CC3 587214613 VFQFDVSOBBYDKO-UHFFFAOYSA-N 253.389 4.765 0 1 CJAF C/C(=C\c1nc2c(F)cnc(Cl)c2[nH]1)C1CCCCC1 587969188 WJUJVBUQDSBAGE-VQHVLOKHSA-N 293.773 4.734 0 1 CJAF CCC1=C[C@H](C[C@H](CC)C[C@@H](C)CC)OC1=CC(=O)OC 2356645471 RLUDYXBURNZPFV-LZWOXQAQSA-N 294.435 4.631 0 1 CJAF CC(C)C[C@@H](c1cccc(Cl)c1)[C@@H]1CCCCN1 35090566 BRQZSYKMAXVFLP-HOTGVXAUSA-N 265.828 4.612 0 1 CJAF in-vitro Cc1ccccc1CSc1ccc(-c2ccccn2)cn1 72125950 KLMBQFCAQVWNGG-UHFFFAOYSA-N 292.407 4.744 0 1 CJAF C1=C\CCCCC[n+]2cccc(c2)CCCCCC/1 96933298 GXMFNZNPCVZZCK-IWQZZHSRSA-N 258.429 4.597 0 1 CJAF CCC(CC)Cc1ccc(OCCCCCOC)cc1 103196807 SWFSQBYUUPKVJP-UHFFFAOYSA-N 278.436 4.861 0 1 CJAF CCCCCC[C@@H](O)/C=C/C=C\CCCCCCC(=O)O 238787865 XTLVZNQEJRQDTP-PIHGWCCBSA-N 296.451 4.855 0 1 CJAF CCC[C@@H](c1nc2cc(OC)c(Cl)cc2[nH]1)C(C)C 587954756 FNBWKKSQAILASV-SNVBAGLBSA-N 280.799 4.765 0 1 CJAF CCC=CCCCCCCCC=CC=C[C@@H](O)CC(=O)O 2356616529 WOAUICHIUBIWJY-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF Oc1c(-c2ccccc2Cl)[nH]c2ccc(F)c(Cl)c12 587629121 VHCCITYKNLHDQV-UHFFFAOYSA-N 296.128 4.986 0 1 CJAF CCc1c(-c2ncccc2C)[nH]c2cc(Cl)c(F)cc12 587632420 XEUQHVNQLQXTQC-UHFFFAOYSA-N 288.753 4.893 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2cc(F)cc(F)c2[nH]1 587967393 JGUZOOTVOSDTPQ-XFFZJAGNSA-N 276.330 4.991 0 1 CJAF Cc1ccc([C@@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)cc1 653819671 PFLOLYLGSZYSQZ-XOBRGWDASA-N 291.394 4.766 0 1 CJAF c1ccc(-c2ccc3c(c2)CCN[C@]32CCC23CCC3)cc1 962675628 ZYYANCRKIUQLNT-OAQYLSRUSA-N 289.422 4.659 0 1 CJAF COc1ccc(/C=C/c2cccc(OC(F)(F)F)c2)cc1 1857749129 QSBMVQULXGAMEZ-AATRIKPKSA-N 294.272 4.764 0 1 CJAF CCC(C=Cc1cccc(=O)o1)=CC=Cc1ccccc1 2356594359 RRPLGXJSBDXTJL-UHFFFAOYSA-N 278.351 4.703 0 1 CJAF CN[C@@H](C)C1(c2ccc3ccccc3c2)CCCCC1 66098613 WISXSHNMYCUZHH-HNNXBMFYSA-N 267.416 4.650 0 1 CJAF CC[C@@H](C)CNc1cc(-c2ccc(C(C)C)cc2)ncn1 82160530 NJMCKDLHJUCGCV-CQSZACIVSA-N 283.419 4.725 0 1 CJAF C[C@H](c1ccccc1)n1ccc2nc(-c3ccccc3)nc-2c1 100065516 UTSTTYDZCQFSNK-OAHLLOKOSA-N 299.377 4.659 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccc(OC)cc2[nH]1 586903043 GIKINIKBZYRYHR-UHFFFAOYSA-N 292.338 4.547 0 1 CJAF CCC[C@@H](c1nc2ccc(SC)cc2[nH]1)C(C)C 587954702 BDKLHBLWUKHZPT-GFCCVEGCSA-N 262.422 4.825 0 1 CJAF Cc1c(F)ccc2c1[C@@](C(C)C)(C1CCCCC1)NCC2 962094392 SHAQNFNTVAWDGV-LJQANCHMSA-N 289.438 4.711 0 1 CJAF Cc1ccc(C(C)C)cc1OC(=O)Nc1cccc(F)c1 1772628141 JLYPLAOLUDFOOW-UHFFFAOYSA-N 287.334 4.868 0 1 CJAF Cc1cccc(OCc2ccc(CN3CCCCC3)cc2)c1 13517658 HTUDAYTYQSUADN-UHFFFAOYSA-N 295.426 4.560 0 1 CJAF C[C@]12N[C@H](Cc3ccc(-c4ccccc4)cc31)c1ccccc12 27889779 HGQLLIBHYSBEOQ-FGZHOGPDSA-N 297.401 4.818 0 1 CJAF CN1[C@H](c2ccccc2)CCC[C@@H]1CCc1ccccc1 40847756 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4.740 0 1 CJAF CC[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCCC(=O)O 32821792 HKSDVVJONLXYKL-YNOGVTSOSA-N 294.435 4.872 0 1 CJAF endogenous,in-man Cc1ccc(Nc2nc([C@@H]3C=CC=CC3)cs2)cc1 473136897 UVIRZIHJRDHJML-CYBMUJFWSA-N 268.385 4.795 0 1 CJAF Cc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1Cl 586901849 PAIWXDZIHVJLNH-UHFFFAOYSA-N 272.735 4.662 0 1 CJAF CC[C@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587523466 JBJUSMZVTUWLIS-VBKZILBWSA-N 298.426 4.870 0 1 CJAF Nc1ncc(-c2ccc3ccccc3c2)c(-c2ccccc2)n1 1772571634 OLHJFBKEAWWWSM-UHFFFAOYSA-N 297.361 4.546 0 1 CJAF Cc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12 61969053 QYOVZRAGURPKFE-UHFFFAOYSA-N 297.320 4.647 0 3 CJAF CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)C(=O)CC[C@]21C 13302431 RELOVHBDDSYXLX-FXAWDEMLSA-N 298.426 4.659 0 1 CJAF COc1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cc1C 586881164 QSIZXSUEXWECPH-UHFFFAOYSA-N 292.382 4.814 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586886557 CLZSMEHXPNQQCN-ISVAXAHUSA-N 269.175 4.773 0 1 CJAF CC(C)(C)c1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1 587092941 ITSMSKAJVHSWMM-UWVGGRQHSA-N 282.309 4.526 0 1 CJAF CC(C)(C)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587169078 SGGBSQAUVDKTQA-UHFFFAOYSA-N 298.361 4.579 0 1 CJAF O=C1c2ccccc2-c2cc(-c3ccco3)nc3cccc1c23 587206743 MHEXZIHTZJZNGD-UHFFFAOYSA-N 297.313 4.706 0 1 CJAF Oc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc(F)c12 587634427 YHWHVMFMKAFORX-UHFFFAOYSA-N 295.235 4.698 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)C(F)(F)F)c2c1 587643334 ZUIIKESDQUHTJW-QMMMGPOBSA-N 283.293 4.735 0 1 CJAF COc1cc(SC)cc2cc(-c3ccc(F)cc3)oc12 1772640410 YRLYLDQLKSVVJA-UHFFFAOYSA-N 288.343 4.969 0 1 CJAF CC(C)=CCC/C(C)=C/C=C/C(=O)Nc1ccccc1 40834533 JPWSDUOLKHQRHB-BDHXRYBTSA-N 269.388 4.874 0 1 CJAF C=Cc1ccc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)cc1 586882286 ZLIGXJINLVXAMM-UHFFFAOYSA-N 290.153 4.575 0 1 CJAF C(=C/c1nc2cc3ccccc3cc2[nH]1)\c1ccsc1 587025841 OORNHFYIAQXYTM-AATRIKPKSA-N 276.364 4.948 0 1 CJAF CC(C)(C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587106698 KVHZWEGNRIBJCI-UHFFFAOYSA-N 287.362 4.744 0 1 CJAF C/C=C(/C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206847 OYIIGQAWGNSESA-BASWHVEKSA-N 285.346 4.869 0 1 CJAF CC(C)(C)c1cccc2nc(/C=C\c3ccc(N)cc3)[nH]c12 587251872 NWJZWFQOYXODCQ-XFXZXTDPSA-N 291.398 4.613 0 1 CJAF CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CO 2356745883 BCMCYUUFPFCEKN-UHFFFAOYSA-N 278.436 4.747 0 1 CJAF CCCCC[C@H](O)/C=C/C=C/C/C=C/CCCCC(=O)O 33838756 HNBLUNXZQNJFRB-LOVKNZMYSA-N 294.435 4.631 0 1 CJAF CC(C)C[C@H](Nc1cccnc1)c1ccc(Cl)cc1 72101539 SJIVKALRPVPGPU-INIZCTEOSA-N 274.795 4.934 0 1 CJAF CC(C)[C@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587208194 REOVBJAXZJFZOL-OAHLLOKOSA-N 299.373 4.742 0 1 CJAF Cc1c(-c2cc(F)c(F)cc2F)nc2cccc3c2c1CC3 587210877 XYNLMSQFDLJCPX-UHFFFAOYSA-N 299.295 4.726 0 1 CJAF c1cc2c3c(cc(-c4coc5ccccc45)nc3c1)CC2 587215620 KIZYGVYSJQPHCM-UHFFFAOYSA-N 271.319 4.747 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(CN3CCCCC3)c2c1 587643916 KOHSNQZMVSYXAS-CQSZACIVSA-N 284.447 4.976 0 1 CJAF COC(=O)c1ccc(/C=C/c2cccc(Cl)c2)c(C)c1 40411359 GBENSCHTEJFDIV-VOTSOKGWSA-N 286.758 4.605 0 1 CJAF C[C@H](O)[C@@H](C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778680 FUGCDICKIUVODR-BZIRYSOJSA-N 276.464 4.946 0 1 CJAF in-vitro COC(CC[C@@H](C)c1cc2occ(C)c2cc1C)OC 238777922 WDXBWIUZRQRAPT-LLVKDONJSA-N 276.376 4.552 0 1 CJAF Cc1cccc(-c2ccccc2)c1-c1nc2c(C)ccnc2[nH]1 586878371 GBAWWXMIGMOTAB-UHFFFAOYSA-N 299.377 4.909 0 1 CJAF CC(C)(C)c1ccc2nc(CCc3ccccc3F)[nH]c2c1 587150933 VFZPALPPENYTDZ-UHFFFAOYSA-N 296.389 4.785 0 1 CJAF CCCCCc1c(CC)nc2cccc3c2c1CC3 587214593 VEHCXUFZEJOWQL-UHFFFAOYSA-N 253.389 4.629 0 1 CJAF Cc1c(-c2cccc(N)c2)[nH]c2c(C)cc(Cl)cc12 587626124 DCIILYYPNJMWLO-UHFFFAOYSA-N 270.763 4.687 0 1 CJAF Cc1cccc([C@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)c1 653835433 AXGUWLLYUIWOFX-VBKZILBWSA-N 291.394 4.766 0 1 CJAF Cc1ccc([C@]2(C)CC[C@H](C)/C2=C\Br)c(O)c1 14560146 UBWCUFQVQWSAIZ-QQOCCKOMSA-N 295.220 4.667 0 1 CJAF CC[C@H](C)N(C(=O)Nc1ccc(C)cc1C)[C@@H](C)CC 26391710 RXHMMZUNGFNBMA-GJZGRUSLSA-N 276.424 4.734 0 1 CJAF c1ccc([C@@H]2CN3CCCCC[C@H]3c3ccccc32)cc1 28016846 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Cn1ccc2c(N3CCCCC3)cc3c(c21)[C@H]1CC[C@H]3C1 103119713 OEIYODMNKLHFEQ-KBPBESRZSA-N 280.415 4.533 0 3 CJAF C[C@@H]1c2ccc(O)cc2[C@@H]2C[C@H]1c1cc(O)ccc1[C@H]2C 13588096 IZRQGZZAHDTEOS-LMCLETFFSA-N 280.367 4.590 0 1 CJAF O=C(O)CCCCCCc1ccc(-c2ccccc2)cc1 26939456 KDTWXOVZJLZABB-UHFFFAOYSA-N 282.383 4.931 0 1 CJAF CN[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 29480015 LWEQYGNLARYEPA-HOTGVXAUSA-N 291.316 4.502 0 1 CJAF Cc1cc(C)c(/C=C2\CCCN=C2c2cccnc2)c(C)c1 49807933 AYMITJFCXCZNGK-SFQUDFHCSA-N 290.410 4.673 0 1 CJAF CN[C@H](C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1 66076347 ZJNJPYFFMXVAGY-LLVKDONJSA-N 286.246 4.803 0 1 CJAF Cc1ccc(-c2cc(-c3ccccc3Cl)no2)cc1 103198299 ZWEXZVLFGLPTRP-UHFFFAOYSA-N 269.731 4.970 0 1 CJAF Cc1c(-c2cc(F)ccc2O)[nH]c2ccc(F)c(Cl)c12 587629706 YJEDSDGYCQBQIB-UHFFFAOYSA-N 293.700 4.781 0 1 CJAF CC1=CSC2=Nc3ccccc3[C@@H](c3ccccc3)N12 3797307 DSEYBGDEFWSNEE-MRXNPFEDSA-N 278.380 4.687 0 1 CJAF investigational Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1 28821975 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0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H](O)[C@]4(C)C=C[C@@]3(CC[C@H]12)C4 238745714 OBNKWQKGIDOUOO-UXESJPJBSA-N 288.475 4.946 0 1 CJAF Cc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(F)c1 587146253 GCHSZZXNMJLEDX-UHFFFAOYSA-N 282.362 4.975 0 1 CJAF CC(C)=CC=C[C@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@H]2[C@@H]13 2356618415 RTLBATILCLJLNX-IHCSERIDSA-N 286.459 4.888 0 1 CJAF COc1cc(CCc2ccccc2)c2c(c1)OC(C)(C)C=C2 14448288 IUHDENXOKGVIEN-UHFFFAOYSA-N 294.394 4.665 0 1 CJAF C/C(=C\C=C\[C@H](C)C[C@H](C)CCCC(C)C)CO 59724892 LLOCFLMXYHTSSX-ZHTGWHQGSA-N 252.442 4.970 0 1 CJAF Fc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)c(F)c1 101173540 IMGZATSLTJLNLW-UHFFFAOYSA-N 280.277 4.613 0 1 CJAF FC1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCCCC1 587131475 JPAHSXQIGOWWSL-UHFFFAOYSA-N 287.165 4.999 0 1 CJAF O=C1C[C@H](CC2CCCCC2)Oc2c1ccc1c2CCCC1 587527984 YHENGPHATBPBFX-INIZCTEOSA-N 298.426 4.870 0 1 CJAF CC[C@H](O)CCC=CCC=CCCCCCCCC(=O)O 2356839355 LTOHDWWJWIVOOP-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF Cc1ccc(Cc2nc3c(cc2C)CCCCC3)cc1 13602744 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263.167 4.742 0 1 CJAF C=C/C=C\C[C@@H]1CCC[C@H]2N[C@@H](CCC/C=C/O)CC[C@@H]12 238788284 GXZCKCZTZVNHRX-GLPQVIMGSA-N 289.463 4.898 0 1 CJAF CC(C)=CCC[C@@]1(C)CCc2cc3ccc(=O)oc3cc2O1 2356283966 IPEBFGQLSNGDLY-IBGZPJMESA-N 298.382 4.623 0 1 CJAF CCSC(=N)Nc1ccc(Oc2ccccc2)cc1 3811274 XSNPPIZOLBBHOM-UHFFFAOYSA-N 272.373 4.579 0 1 CJAF CCCC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2 13799790 BSQZXSONCHUAJX-UONOGXRCSA-N 278.399 4.593 0 1 CJAF COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F 96282821 HXMFOYHQXLDGBG-UHFFFAOYSA-N 287.721 4.703 0 1 CJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC=C[C@]3(C)CC[C@H]12 255223831 KRVXMNNRSSQZJP-DKOPPJPXSA-N 274.448 4.556 0 1 CJAF Fc1ccc(-c2cc3c4c(cccc4n2)CC3)c(Cl)c1 587213442 SFCSMTQKWGXZDJ-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF CCCCCC1=CCC[C@@]12NCCc1ccc(F)c(C)c12 962089009 FKARXHIUKYYNHY-LJQANCHMSA-N 287.422 4.776 0 1 CJAF C[C@H]1CC(=O)c2c(nc3ccccc3c2-c2ccccc2)C1 1772617882 XSGZGQVLAKKNCA-CYBMUJFWSA-N 287.362 4.667 0 1 CJAF CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1C[C@H](C)CC2 1911582072 BOCAKWUMWSCVKA-UWZYDCLUSA-N 272.456 4.767 0 1 CJAF Cc1ccccc1NC(=O)/C=C/C1=Cc2ccccc2CC1 64475292 BOIXNYIZIAYBRD-ACCUITESSA-N 289.378 4.520 0 1 CJAF CCC(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 71330216 RMHXASIQBPCMJO-UHFFFAOYSA-N 285.730 4.741 0 1 CJAF C[C@@]12C=C[C@]3(CC[C@H]4[C@](C)(CO)CCC[C@]4(C)[C@H]3CC1)C2 238774179 CIGQQQTZOIDQQR-DWIKVQACSA-N 288.475 4.948 0 1 CJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H]1CC=C[C@@H]31 587208494 XDSKEGMTTBXNCO-YPMHNXCESA-N 295.341 4.587 0 1 CJAF Cc1c(-c2cccnc2)[nH]c2c(C)cc(Cl)cc12 587625489 JHPGPTNXWXZIPH-UHFFFAOYSA-N 256.736 4.500 0 1 CJAF COC(=O)C1=C(c2ccc(C(C)(C)C)cc2)CCCCC1 28814804 FPDIGUTXTUXSEH-UHFFFAOYSA-N 286.415 4.875 0 1 CJAF CC1=CC[C@H]([C@@H](C)CCNCc2ccccc2)CC1 49068748 VFJRZVLSJQUKRC-WMZOPIPTSA-N 257.421 4.549 0 1 CJAF CCCC[C@H]1Cc2ccc(F)cc2[C@@H](c2ccccc2)N1 72177689 ZTAGXFUKVFEIRF-PKOBYXMFSA-N 283.390 4.620 0 1 CJAF C/C=C1\C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2COC(=O)[C@H]12 238744658 JYGCZJWYAJTITQ-DODVQYCISA-N 288.431 4.659 0 1 CJAF C(=C\C1CCCCC1)\c1cc2c3c(cccc3n1)CC2 587213191 GYYLQBRSVXUGGG-XFXZXTDPSA-N 263.384 4.927 0 1 CJAF C[C@H](CO)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C 2356329493 GGZQEZGFAGIZCJ-HEFCMCLBSA-N 286.459 4.813 0 1 CJAF CC=Cc1ccc2c(c1)[C@@H](C)[C@H](c1ccc(OC)cc1)O2 2356649690 VIIMZQYLSFKCBR-BFUOFWGJSA-N 280.367 4.966 0 1 CJAF Cc1nc2cc(Cl)c(Cl)cc2n1C1CCCC1 82160493 XKFCABYIFKGDPX-UHFFFAOYSA-N 269.175 4.767 0 1 CJAF Cc1ccccc1[C@@H]1C[C@H]1c1cc2c3c(cccc3n1)CC2 587214123 OWCYYZADWHQNBG-ZWKOTPCHSA-N 285.390 4.913 0 1 CJAF C(=C/[C@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1 28477123 KKRDSQWCVVJEHB-VRPBPUQGSA-N 289.422 4.924 0 1 CJAF CC(C)=C(c1ccccc1OCC(C)(C)C)n1ccnc1 28765314 ULGYICCRQDEBRL-UHFFFAOYSA-N 284.403 4.607 0 1 CJAF CN1[C@@H]2CC[C@@H]1[C@@H](/C=C\Cl)[C@@H](c1ccc(Cl)cc1)C2 100720404 TUWFHUVJRFWFJU-YGIQCOIPSA-N 296.241 4.659 0 1 CJAF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)C=CC[C@H]12 253644191 HFVMLYAGWXSTQI-FLYCALMHSA-N 272.432 4.764 0 1 CJAF CCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)/C(=C/C(=O)OC)O1 39085356 NIWUPBNMEUWSLD-SYKARXCVSA-N 296.451 4.855 0 1 CJAF C[C@H](CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778597 MNHPIPXJWPEIDB-VBHSOAQHSA-N 262.437 4.558 0 1 CJAF in-vitro C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCC[C@H](O)[C@]3(C)[C@H]1CC2 65731598 RNOLETRRDQZDSM-KYQPOWKGSA-N 276.464 4.780 0 1 CJAF in-vitro CCC[C@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524655 LUPAJWQLRJJRCI-MGPUTAFESA-N 298.426 4.870 0 1 CJAF CN(C)[C@@H]1C[C@@H](c2ccc(F)c(Cl)c2)c2ccccc21 29484432 CHQOEOMRUNXRRS-WMLDXEAASA-N 289.781 4.617 0 1 CJAF CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccncc1 35271649 BOCQIRYQTWRJMD-UHFFFAOYSA-N 282.318 4.666 0 1 CJAF CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(N=S)[C@@H]2CC1 84615834 NBLCYHOPKZIVLV-YJNKXOJESA-N 251.439 4.514 0 1 CJAF CCC[C@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)C(C)C 587955975 XISSFRBEUNUDSU-JTQLQIEISA-N 285.313 4.516 0 1 CJAF CCC[C@H]1Cc2c(Cl)cccc2[C@@H](c2ccccc2)N1 72179494 WYYJTSCILYNZDM-KBXCAEBGSA-N 285.818 4.744 0 1 CJAF c1ccc2cc(-c3cc4c5c(cccc5n3)CC4)ncc2c1 587211197 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274.383 4.940 0 1 CJAF CCC[C@H](C)[C@@]1([C@@H](C)CC)NCCc2cc(C)c(F)cc21 962149616 XDPKNPFNCZRMIT-YZVOILCLSA-N 291.454 4.957 0 1 CJAF C(=Cc1c[nH]c2ccccc12)c1nccc2ccccc12 1857622569 GXWLLYOLXFYXAT-UHFFFAOYSA-N 270.335 4.887 0 1 CJAF Cc1ccc(-c2cn3cccc(-c4ccccc4)c3n2)cc1 1911572324 WUAKMNVXUBQGEA-UHFFFAOYSA-N 284.362 4.977 0 1 CJAF C[C@@H](c1ccc(C=O)cc1)[C@@H]1CCC2(CCCC2)C1 2356369175 CRVMRWSYDFPIFU-WMLDXEAASA-N 256.389 4.963 0 1 CJAF C=C=CCC[C@@H]1CC[C@H]2[C@H](CCC[C@@H]2CC=CC=C)N1 2356488609 UDGKXWRDQVIFJM-MANSERQUSA-N 271.448 4.777 0 1 CJAF C/C=C\C=C\CCCCCCCCCOC(C)=O 14722278 BJAQMNWCYXNBJY-DNVGVPOPSA-N 252.398 4.803 0 1 CJAF CCC[C@@H](CC)C[C@H](C)Cc1cc(CC)c(CC(=O)O)o1 15257503 GJHOJUCNLYBQEQ-UONOGXRCSA-N 294.435 4.864 0 1 CJAF c1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)cc1 40829445 GITZZMVIOAVVDW-HKUYNNGSSA-N 287.362 4.648 0 1 CJAF Clc1ccc(Nc2ncnc3ccccc23)c(Cl)c1 205039572 FXATWCSGZUADBJ-UHFFFAOYSA-N 290.153 4.680 0 1 CJAF Clc1cccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587960694 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1 CJAF Cc1cccc(-c2ccccc2)c1-c1nc2c(C)nccc2[nH]1 586879451 RHHHSVGGBNQGBK-UHFFFAOYSA-N 299.377 4.909 0 1 CJAF Cc1c(F)ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586880023 KFVBOAPEBRNWTK-UHFFFAOYSA-N 280.346 4.945 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)(C[C@@H](C)CC)CC2=O 587491811 ZPOCFWFHKRODMF-KPZWWZAWSA-N 290.403 4.505 0 1 CJAF CC[C@@H](C)C=CC(C)=CC[C@H](C)C=CC=CC(=O)O 2356487403 ZUKTWAFESTXCFD-HUUCEWRRSA-N 262.393 4.758 0 1 CJAF CC(C)=CCOc1cc(O)cc(C=Cc2ccc(O)cc2)c1 2356615119 VUXSOCYIROBPOL-UHFFFAOYSA-N 296.366 4.613 0 1 CJAF COc1cccc2c1-c1ccccc1[C@@H](c1ccccc1)O2 26185046 SZYXTCHBPGBQPM-HXUWFJFHSA-N 288.346 4.844 0 1 CJAF in-vivo CN(C/C=C/C1=CCCC1)Cc1cccc2ccccc12 28249169 CRLHZWFKKYJVSU-JXMROGBWSA-N 277.411 4.938 0 1 CJAF CCCN(C)CCCOc1ccc(Oc2ccccc2)cc1 103174653 PWOGNIVTTMGRHR-UHFFFAOYSA-N 299.414 4.590 0 1 CJAF Cc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1C 587160834 HCXWOEXPSBJISP-LSDHHAIUSA-N 280.346 4.590 0 1 CJAF CC(=O)c1c(-c2ccccc2Cl)[nH]c2cccc(F)c12 587633325 ZVVUOWLYOYJKCI-UHFFFAOYSA-N 287.721 4.830 0 1 CJAF CC(C)C1=C[C@@H]2C=C[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 2356580020 JTAXUBKTCAOMTN-MFKWGIFDSA-N 288.475 4.970 0 1 CJAF c1cc(Cc2ccc(-c3ccc4[nH]ccc4c3)cc2)ccn1 58581744 VVBPUVXDCLUNKF-UHFFFAOYSA-N 284.362 4.821 0 1 CJAF in-vivo c1cc2c3c(cc(C4CCCCCC4)nc3c1)CC2 587214004 MWMBMTAVFUPDJN-UHFFFAOYSA-N 251.373 4.771 0 1 CJAF C[C@@]1(CC2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587521762 GDAKUQALLHKTLL-HXUWFJFHSA-N 298.426 4.870 0 1 CJAF CC(C)=CCOc1ccc2ccc(=O)oc2c1CC=C(C)C 14618680 MSBDRFPLYQSDQY-UHFFFAOYSA-N 298.382 4.647 0 1 CJAF CC[C@H](CCC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042466 FQKVQIOTVGTPSC-QXSJWSMHSA-N 266.425 4.571 0 1 CJAF CCCCCCc1ccc([C@@H](CN)c2ccccc2)cc1 40829386 YLFILDZOXRWMEO-FQEVSTJZSA-N 281.443 4.900 0 1 CJAF in-vitro CC[C@H]1OCCC[C@@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586914344 VMVDLHOKPRRDJF-ISVAXAHUSA-N 299.201 4.542 0 1 CJAF Cc1nc2cccc3c2c(c1Cc1ccc(Cl)cc1)CC3 587209842 ZZRSHCNDAIINIF-UHFFFAOYSA-N 293.797 4.886 0 1 CJAF CC(C)(C)OC(=O)Nc1c(C2CC2)[nH]c2cccc(F)c12 587635133 HKXCFBFGUWLSDO-UHFFFAOYSA-N 290.338 4.531 0 1 CJAF CN(C/C=C/C1CCCCC1)Cc1ccc2c(c1)OCCC2 1772575654 MVMZWNMNQZUDDI-WEVVVXLNSA-N 299.458 4.580 0 1 CJAF O=C1c2cccn2-c2ccccc2S[C@@H]1c1ccccc1 5593566 NZZPYZUATMBWAV-GOSISDBHSA-N 291.375 4.507 0 1 CJAF in-vivo C/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 13340038 VWIMGMRQHOVREC-YITDDOLQSA-N 294.350 4.686 0 1 CJAF Oc1cccn(Cc2ccc(-c3ccccc3)cc2)c1=S 95586792 QAQHTIZBMUQYEL-UHFFFAOYSA-N 293.391 4.638 0 1 CJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2n1 587069429 KRSOXXWOPFLGGB-UHFFFAOYSA-N 285.778 4.576 0 1 CJAF CC[C@@]1([C@H]2CC2(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587522504 IHYVMOKBZQYHEP-PXNSSMCTSA-N 298.426 4.726 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3cnn(C)c3C)c(C)c2c1 587642832 PCWCLJWPEUXKIF-LLVKDONJSA-N 281.403 4.699 0 1 CJAF CSC1C=C(c2ccccc2)OC(c2ccccc2)=C1 2482298 HRFIBMQZRHCUKY-UHFFFAOYSA-N 280.392 4.830 0 1 CJAF CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(O)c3[C@@H](C1)C2 101279782 HTKXCIXUSRZRRZ-QWRGUYRKSA-N 285.774 4.590 0 1 CJAF Cc1ccc(F)c(-c2cc3c4c(cccc4n2)CC3)c1F 587210007 AHWSMIPYXSZOLU-UHFFFAOYSA-N 281.305 4.587 0 1 CJAF CC[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524665 LUPREGUZPKSNGE-MGPUTAFESA-N 298.426 4.870 0 1 CJAF Cc1sc2c(c1C)CCN[C@]2(C)CCC1CCCC1 963019691 IFENMEMTDSNGRC-QGZVFWFLSA-N 277.477 4.696 0 1 CJAF c1ccc(NCc2ccc(CNc3ccccc3)s2)cc1 1857603545 GSBBWTXRSVRIHD-UHFFFAOYSA-N 294.423 4.972 0 1 CJAF Cc1ccc([C@@]2(C)CC[C@H](C)C2=CBr)c(O)c1 2356541449 UBWCUFQVQWSAIZ-XHDPSFHLSA-N 295.220 4.667 0 1 CJAF CN(C)C[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc2ccccc2c1 13553220 NWCPOGFPLUASJD-GSEOLPGOSA-N 279.427 4.531 0 1 CJAF CN1CC=C(c2c[nH]c3ccc(-c4cccs4)cc23)CC1 13731925 QNVFHQBBAWKLGI-UHFFFAOYSA-N 294.423 4.615 0 1 CJAF C(=C/C1CCCCC1)\c1ccccc1OCCN1CCCC1 169332571 SGBZYUFVJFQAAB-OUKQBFOZSA-N 299.458 4.755 0 1 CJAF CCCCC1CCC(c2nc3c(C)nccc3[nH]2)CC1 586883878 HRWLHWHYPAJLAL-UHFFFAOYSA-N 271.408 4.730 0 1 CJAF c1cc(-c2cc3c4c(cccc4n2)CC3)cc(C2CC2)c1 587214759 YKIWIRDUEPVFCO-UHFFFAOYSA-N 271.363 4.878 0 1 CJAF CC(C)CC(=O)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633528 FWNSAWCJQULNJU-UHFFFAOYSA-N 287.256 4.555 0 1 CJAF CC[C@@H]1O[C@@H]1C/C=C\C/C=C/CCCCCCCC(=O)O 14616311 HKSDVVJONLXYKL-MPKMUAGZSA-N 294.435 4.872 0 1 CJAF endogenous,in-man Clc1ccc(Cl)c(C2=N[C@H](c3ccccc3)CO2)c1 40762429 IUVCPTQHERAVBY-AWEZNQCLSA-N 292.165 4.512 0 1 CJAF CC1=C/C(=C/[C@H]2C(C)(C)[C@H]3C=C4[C@@H](C)CC[C@@]42CC3)OC1=O 102945600 XDOSSDQISIQOLI-FGIZHALGSA-N 298.426 4.782 0 1 CJAF Oc1c(-c2ccccc2)cccc1-c1nc2ccccc2[nH]1 586896957 MRSIAMWLDGLQBM-UHFFFAOYSA-N 286.334 4.603 0 1 CJAF CCc1c(-c2ccc(OC)cc2)nc2cccc3c2c1CC3 587213385 HYWJYDJFLZLQGX-UHFFFAOYSA-N 289.378 4.571 0 1 CJAF Cc1ccc(C)c2c1CCc1c-2nc2cccc3c2c1CC3 587215163 IJUCPJBIKMHIAJ-UHFFFAOYSA-N 285.390 4.716 0 1 CJAF c1cc2c3c(c4c(nc3c1)C1(CCCCC1)CCC4)CC2 587215698 RTSXMWJUMMESQI-UHFFFAOYSA-N 277.411 4.872 0 1 CJAF Cc1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632707 INLWHTREDUADJC-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF CC(C)c1cccc(-c2csc([C@H](O)c3ccco3)n2)c1 61926033 LRGXCGWOTIESHE-MRXNPFEDSA-N 299.395 4.608 0 3 CJAF Cc1ccc([C@]2(C)CCC[C@@](C)(Cl)C2)c(O)c1 13385958 LJXMDOPSJYGSMQ-HUUCEWRRSA-N 252.785 4.530 0 1 CJAF Oc1ccc(C(=C2CCC(F)CC2)c2ccc(O)cc2)cc1 13685648 FXXCSRZMUJJFBR-UHFFFAOYSA-N 298.357 4.812 0 1 CJAF CC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)O 14616304 JTEGNNHWOIJBJZ-RVINTLIZSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CC(C)OC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1 28957308 IPCUDCIZXKOOCV-UHFFFAOYSA-N 299.197 4.883 0 1 CJAF CN1CCc2ccccc2[C@H]1Cc1ccc2ccccc2c1 40576122 YMXVNXYWTBATPP-OAQYLSRUSA-N 287.406 4.612 0 1 CJAF c1ccc2c(c1)-c1cncn1[C@@H]2CCC1CCCCC1 213419783 LHUGVSRDCOYHDF-QGZVFWFLSA-N 266.388 4.813 0 1 CJAF CC[C@H](C)c1nc(-c2cccc(Cl)c2)cs1 587920897 QFHQPGPAFWNNFH-VIFPVBQESA-N 251.782 4.977 0 1 CJAF CNc1ncc(-c2cccc(Cl)c2)c(-c2ccccc2)n1 1772590166 XFMCTAMKSAVCAL-UHFFFAOYSA-N 295.773 4.506 0 1 CJAF Cc1cccc(Nc2c(N)sc3ccccc23)c1C 1857652917 NAJYMRZVKNXWFN-UHFFFAOYSA-N 268.385 4.844 0 1 CJAF COc1ccc2[nH]cc([C@@H](C)c3c[nH]c4ccccc34)c2c1 203463603 AETMRMVPUWWNCU-LBPRGKRZSA-N 290.366 4.810 0 3 CJAF CSc1cc(-c2sc3scc(C)c3c2C)[nH]n1 6188035 QMLVGPKNVLCNNT-UHFFFAOYSA-N 280.443 4.692 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C[C@@H]4[C@@H](C[C@]4(C)O)[C@@H]3[C@@H]12 38981630 PEKDEEHSFCYBLA-HTZJVTINSA-N 290.491 4.882 0 1 CJAF CCCCC[C@H](O)/C=C/C=C\CCCCCCC=C=O 238770485 FTUAIEDAAMWBHD-QGWXGPBYSA-N 278.436 4.768 0 1 CJAF Cc1cc(-c2cc3c4c(cccc4n2)CC3)cc(C)c1F 587210338 PCWUNTVYKASTST-UHFFFAOYSA-N 277.342 4.756 0 1 CJAF Nc1ccc2oc(-c3nc4cc5ccccc5cc4[nH]3)cc2c1 587252953 VFSUTLZNOFBELG-UHFFFAOYSA-N 299.333 4.712 0 1 CJAF C/C(=C\c1nc2cccc(F)c2[nH]1)C1CCCCC1 587966729 GEQUKBUIEYTKPO-ZHACJKMWSA-N 258.340 4.686 0 1 CJAF Cc1ccc2c(-c3cc4ccccc4oc3=O)coc2c1 1857616618 PFODBCSABODBJK-UHFFFAOYSA-N 276.291 4.515 0 1 CJAF CC[n+]1c(/C=C2\C=C(C)C[C@H](C)C2)sc2ccccc21 13476557 OTYHHPGJORTTBO-YEQVNJDRSA-N 284.448 4.968 0 3 CJAF C[C@@H]1CCC[C@](c2ccccc2)(N2CCCCC2)C1 29345450 VSKMDQWCLVIXCA-AEFFLSMTSA-N 257.421 4.578 0 1 CJAF CCCC1(CCC)C2C[C@@H]3C[C@H](C2)CC1(N(C)C)C3 95561052 CUBYAAOMDVYTFZ-SFYZZRBRSA-N 263.469 4.713 0 1 CJAF CCc1onc(-c2ccc(Cl)o2)c1-c1ccccc1 103269981 WTCKSPVFQVUTAT-UHFFFAOYSA-N 273.719 4.817 0 1 CJAF Cc1cc(Cl)cc2c(-n3cccn3)c(C(C)(C)C)[nH]c12 587626736 HTQSWSZYEPYGCB-UHFFFAOYSA-N 287.794 4.613 0 1 CJAF CCN(CC)c1ncnc2sc(C3CCCCC3)cc12 1857614249 LZDAYBJQUHVFQZ-UHFFFAOYSA-N 289.448 4.585 0 1 CJAF CC1=C[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1 4104282 MFIWVSVHCBTSPZ-ZOCIIQOWSA-N 263.384 4.655 0 1 CJAF Cc1ccc2c3c(cc(C4(C)CC4)nc13)-c1ccccc1C2=O 587099398 HEAOLFRSSUNDFI-UHFFFAOYSA-N 299.373 4.806 0 1 CJAF c1ccc2c(CCc3c[nH]c4ccccc34)ccnc2c1 12941574 MOXXSWZUWMJQNX-UHFFFAOYSA-N 272.351 4.501 0 1 CJAF C=Cc1cccc(C2(N3CC=CCC3)CCCCC2)c1 26274675 XZAZPFPGRNFNHG-UHFFFAOYSA-N 267.416 4.751 0 1 CJAF Oc1cccc(-c2cccc(-c3cccs3)c2)c1 49784039 DOLIUMJCGMDTBH-UHFFFAOYSA-N 252.338 4.788 0 1 CJAF COc1cccc2oc3ccc4c(c3c12)C=CC(C)(C)O4 66058806 GLWYYHXPCOPLSJ-UHFFFAOYSA-N 280.323 4.779 0 1 CJAF COc1cccc2nc(-c3c(C)ccc4ccccc34)[nH]c12 586883181 HSKIRXRHBHRBHY-UHFFFAOYSA-N 288.350 4.700 0 1 CJAF CCc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1 587087984 QLWYKJILHWZVII-UHFFFAOYSA-N 295.773 4.927 0 1 CJAF Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)c(C)c1 587276471 QNMVBOJWLPEWPO-UHFFFAOYSA-N 284.742 4.934 0 1 CJAF Cc1cc2nc(CC3CCC(C)(C)CC3)[nH]c2cc1C 587962363 IBRFPHDIGBWTBE-UHFFFAOYSA-N 270.420 4.939 0 1 CJAF c1ccc([C@H](C[C@H]2CCCCN2)C2CCCCC2)cc1 1772601756 WSWLNKNHAVENOI-MOPGFXCFSA-N 271.448 4.883 0 1 CJAF O=C(O)[C@@H](CCCCCCCF)CCC1CCCC1 1911571349 KVZMXPKFZBPMQK-HNNXBMFYSA-N 272.404 4.968 0 1 CJAF C[C@H](O)C=CCC=CCC=CCCCCCCCC(=O)O 2356633178 PSQSSLVXOIJSMX-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF CCCCC=CC=CC=C[C@@H]1CCC[C@@H]2CCCN12 2356634430 HHSHBHKVPWFDMS-QZTJIDSGSA-N 259.437 4.862 0 1 CJAF CC(C)c1ccc2c(c1)C=C[C@H]1C(C)(C)[C@H](O)CC[C@]21C 2356791445 IOUGERSJRVSYAI-NLWGTHIKSA-N 284.443 4.892 0 1 CJAF CCCCCO/C(O)=C1\Sc2ccccc2N=C1C 104073185 XTTKIJNOTFBVPY-PFONDFGASA-N 277.389 4.819 0 1 CJAF Cc1cccc(Cc2c(C)nc3cccc4c3c2CC4)c1 587212731 DCLTVNKUAOYJQT-UHFFFAOYSA-N 273.379 4.541 0 1 CJAF CCCC/C=C/c1nc2cc(C)c(Br)cc2[nH]1 587964736 BSNYBHHUEHDWPO-VOTSOKGWSA-N 293.208 4.837 0 1 CJAF CCCCCC[C@@H](CC=CCCCCCCO)OC(C)=O 2356412462 QIQUSZQCMFNTQQ-SFHVURJKSA-N 298.467 4.778 0 1 CJAF CCCCC=C[C@H](O)CC=CCCCCCCCC(=O)O 2356503838 VCGWSRUBSQIDEJ-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF CCCC[C@H](C)C[C@@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356655495 HTKSPKWIEZBJMH-KSSFIOAISA-N 294.435 4.775 0 1 CJAF CCCCC/C=C/C=C/C=C\c1c(O)ccc(O)c1C=O 5820004 XWTZRNKHLOKDOQ-ZUGARUELSA-N 286.371 4.616 0 1 CJAF CCOc1ccccc1Cc1ccc2ccccc2c1O 27205085 DFCOUQDSJZFNGJ-UHFFFAOYSA-N 278.351 4.535 0 1 CJAF c1ccc(CNCC2c3ccccc3Cc3ccccc32)cc1 27729199 PJLWLZAKVLPHRL-UHFFFAOYSA-N 299.417 4.513 0 1 CJAF in-vivo c1ccc2cc([C@@H]3NCCc4c3[nH]c3ccccc43)ccc2c1 33739260 CRRGBBBXYXNTBR-FQEVSTJZSA-N 298.389 4.556 0 1 CJAF C[C@H]1CC(C)(C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587523459 IZOXJXJWHARMHN-RBZFPXEDSA-N 298.426 4.726 0 1 CJAF Cc1c(-c2cc(F)c(F)cc2F)[nH]c2cc(F)ccc12 587633895 NHTKZJWGIFRXDF-UHFFFAOYSA-N 279.236 4.700 0 1 CJAF C[C@H](c1ccc(C=O)cc1)[C@H]1CCC2(CCCC2)C1 2356369171 CRVMRWSYDFPIFU-PBHICJAKSA-N 256.389 4.963 0 1 CJAF CCC[C@@H](O)CC=CCC=CCCCCCCCC(=O)O 2356466606 MZQXAWAWDWCIKG-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF CCc1cccc2onc(NCC(C)(C)c3ccccc3)c12 34948356 RHRSHBYYEAYREV-UHFFFAOYSA-N 294.398 4.780 0 1 CJAF CCCCN(CCCC)C(=N)c1cccc2c1CCCC2 45227855 LQFOLBVJASLFTL-UHFFFAOYSA-N 286.463 4.793 0 1 CJAF Cc1cccc(Nc2nc(-c3ccncc3)c(C)s2)c1 45246012 XCZHVAGKTIELSU-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF COc1ccc2nc([C@@H](C)SCc3ccccc3)[nH]c2c1 586963934 SQOWSGDKNLMTTK-GFCCVEGCSA-N 298.411 4.566 0 1 CJAF Cc1cccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12 587074530 WVBCDZBLKJZICB-UHFFFAOYSA-N 296.801 4.995 0 1 CJAF Cc1cc(C)c2[nH]c([C@@H]3Cc4cc(Cl)ccc4O3)nc2c1 587081413 VKNJHCGMPOFJMF-HNNXBMFYSA-N 298.773 4.509 0 1 CJAF CCc1nccn1-c1c(C)[nH]c2ccc([C@@H](C)CC)cc12 587642096 JGXJRDPBVHAODE-LBPRGKRZSA-N 281.403 4.738 0 1 CJAF COc1ccc(C/C=C/CCCCc2ccccc2O)cc1 1857754130 ZAGWKMLTZIONCM-HWKANZROSA-N 296.410 4.913 0 1 CJAF CCCCCC[P@@](=O)(O)OC[C@@H](C)Cc1ccccc1 6273329 MMTDYBZZRYOMFD-HNNXBMFYSA-N 298.363 4.648 0 1 CJAF in-vivo C[C@@]12CCCN1C[C@@H](c1ccc(Cl)cc1)c1ccccc12 29235977 DCDIBERNFNYTBB-HKUYNNGSSA-N 297.829 4.797 0 1 CJAF CCCCC/C=C\C[C@@H]1O[C@H]1C/C=C\CCCCC(=O)O 34961781 XGWQFZNNYMWXIK-RRRZRDEISA-N 294.435 4.872 0 1 CJAF COc1cc2c(cc1C)C(=O)C[C@H]1[C@@H](CCCC1(C)C)C2 69482352 YGHHDOHBMJZCSO-BBRMVZONSA-N 286.415 4.575 0 1 CJAF biogenic,in-vitro CCCCNC(=O)N1c2ccccc2C=Cc2ccccc21 103231466 ZVYKJEWDHFIMMF-UHFFFAOYSA-N 292.382 4.818 0 1 CJAF Fc1ccc(COc2ccc3c(Cl)ccnc3c2)cc1 221337636 VXZBGBPLZJMOHD-UHFFFAOYSA-N 287.721 4.606 0 1 CJAF Cc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1C 587160830 HCXWOEXPSBJISP-CABCVRRESA-N 280.346 4.590 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3cn(C)nc3C)c(C)c2c1 587642826 OZQUUNBEDCJVTJ-LLVKDONJSA-N 281.403 4.699 0 1 CJAF CCC=CC=C[C@H](O)CC=CCCCCCCCC(=O)O 2356484489 WOZLPPGKSWZLBI-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF CCCCCc1cccc(OC(=O)NC2CCCCC2)c1 13520712 WPPLZHKJDHDISE-UHFFFAOYSA-N 289.419 4.840 0 1 CJAF Oc1ccc(N(c2ccccc2)c2ccc(O)cc2)cc1 40952767 GBRCXEWTBPLZEW-UHFFFAOYSA-N 277.323 4.568 0 1 CJAF Cc1ccc2c3c(cc(CC4CC4)nc13)-c1ccccc1C2=O 587099935 YIPJBODRJSURHP-UHFFFAOYSA-N 299.373 4.707 0 1 CJAF CNc1c(-c2ccc(O)cc2)[nH]c2c(C)cc(Cl)cc12 587627346 SSFOBOIOWHGXCU-UHFFFAOYSA-N 286.762 4.544 0 1 CJAF CC(=CCC[C@H](C)O)CCC=C(C)CC(=O)CC(C)C 2356376672 XWPVKPKUCAMTKK-KRWDZBQOSA-N 280.452 4.826 0 1 CJAF CC1=CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1C(C)(C)C[C@H](O)C[C@@]13C 2356598908 FKJQVPKQBRWJPK-YDIIJOILSA-N 288.475 4.946 0 1 CJAF C[C]1C=CN(CC(=O)c2ccc(Cl)c(Cl)c2)C=C1C 2356823553 UXDAMHVXZRSZSF-UHFFFAOYSA-N 295.189 4.504 0 1 CJAF CCCCC/C=C\C/C=C/CCCC(=O)OCC 14722255 UHRNCGFBWFZBLC-UONSLQGUSA-N 252.398 4.803 0 1 CJAF endogenous,in-man Cc1cc(C)c2[nH]c(CCc3cc4ccccc4o3)nc2c1 586906934 HOBKABUXVJNAHC-UHFFFAOYSA-N 290.366 4.711 0 1 CJAF C[C@H]1CCc2sc(-c3nc4cc(F)ccc4[nH]3)cc2C1 587034123 PFJGEVVGIYYRAQ-VIFPVBQESA-N 286.375 4.555 0 1 CJAF Fc1c(Cl)cc2nc(C3(F)CCCCC3)[nH]c2c1F 587132582 STBOOSGZNOGSKD-UHFFFAOYSA-N 288.700 4.623 0 1 CJAF C[C@H]1CC(c2cc3c4c(cccc4n2)CC3)C[C@H](C)C1 587214385 TYFPFNUCUXCWJL-CHWSQXEVSA-N 265.400 4.873 0 1 CJAF CCC[C@@H](c1nc2cc(Cl)cc(F)c2[nH]1)C(C)C 587954798 FUTXDNMSKKWPOF-SNVBAGLBSA-N 268.763 4.895 0 1 CJAF Clc1cccc(CCC[C@@H]2COc3ccccc3C2)c1 1772656770 WEIOPJQMWIOIQL-HNNXBMFYSA-N 286.802 4.914 0 1 CJAF CCCCC1=NCCc2cc(OCc3ccccc3)ccc21 27560777 RBHIEUXPKCOTQY-UHFFFAOYSA-N 293.410 4.801 0 1 CJAF FC(F)(F)c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1 40876269 VHNCWTDEMBCLFE-UHFFFAOYSA-N 288.272 4.763 0 1 CJAF Cc1cc(CN[C@H](c2ccccc2)C2CCC2)cc(C)c1O 45194922 OTZKSLHTIQYHMQ-LJQANCHMSA-N 295.426 4.640 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1Cc1cccc(F)c1 587630587 MDRLEDJFLUWNCB-UHFFFAOYSA-N 291.728 4.999 0 1 CJAF CN1CCCC[C@@H]1CCn1c2ccccc2c2ccccc21 2001073 ORAYTTMGMKZGDM-MRXNPFEDSA-N 292.426 4.669 0 1 CJAF CN(C)C[C@@H]1[C@@H](c2ccc3ccccc3c2)[C@@H]2CC[C@@H]1C2 100966545 NWCPOGFPLUASJD-LMCOJAPRSA-N 279.427 4.531 0 1 CJAF CCC/C=C\C[C@@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1CCC 169348144 SUDNLMFSQNLVOW-CRDCJKIUSA-N 299.462 4.739 0 1 CJAF C[C@@H](O)CCCCCCCCCCCC/C=C/C(=O)O 219952294 BPRRRSLYEXDKMT-QJPKHSJYSA-N 284.440 4.689 0 1 CJAF in-vitro CCCCOc1ccccc1[C@@H]1CC(=O)c2ccccc2O1 299862092 JESPSQAYDLJEHO-IBGZPJMESA-N 296.366 4.572 0 1 CJAF Clc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586883287 AKHJTGKCDUZPCL-RDTXWAMCSA-N 294.785 4.588 0 1 CJAF Cc1ccc2nc([C@@H](C)SCc3ccccc3)[nH]c2c1 586963891 RQTCWGZHEYMWQK-CYBMUJFWSA-N 282.412 4.866 0 1 CJAF COc1ccc2nc([C@H](C)SCc3ccccc3)[nH]c2c1 586963935 SQOWSGDKNLMTTK-LBPRGKRZSA-N 298.411 4.566 0 1 CJAF Clc1ccc(CCc2cc3c4c(cccc4n2)CC3)s1 587361237 SNSZOXVWZISGJN-UHFFFAOYSA-N 299.826 4.834 0 1 CJAF Fc1ccc2c(c1)-c1cc(n(CCC3CCCCC3)n1)O2 587875073 MSJWVPXAIIOQFD-UHFFFAOYSA-N 286.350 4.765 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H]5C[C@@H]5CC[C@@]43C)[C@@H]1CCC2=O 653854056 YGGNXTLCAJRJCG-XHSSWRBBSA-N 286.459 4.844 0 1 CJAF C[C@@]12CCc3cc(CCc4ccccc4)cc(O)c3[C@@H]1C2 1857632410 JUIJQJGLNHJBEB-PXNSSMCTSA-N 278.395 4.617 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@H]2CCC[C@@]1(C)CO 2356689042 WPOUKVDSMRPXGT-OTWHNJEPSA-N 272.432 4.639 0 1 CJAF c1ccc(CN2CCC[C@H]3C[C@H]2c2ccccc23)cc1 263590952 JOOXODCHVLCLHV-LPHOPBHVSA-N 263.384 4.511 0 3 CJAF CN1CC=C(c2c[nH]c3ccc(-c4ccccc4)cc23)CC1 1539142 ZWVLTMGDLLIMTA-UHFFFAOYSA-N 288.394 4.554 0 1 CJAF CCc1c(CO)ccc2c1CC[C@H]1C(C)(C)CCC[C@@]21C 13399990 PUZFEMFUMHPTLQ-ICSRJNTNSA-N 286.459 4.772 0 1 CJAF biogenic,in-vitro Oc1ccc(-c2nc3cc(O)cc(C4CCCC4)c3o2)cc1 13583731 YJKSCPIMITUICH-UHFFFAOYSA-N 295.338 4.564 0 1 CJAF CCc1c(C)[nH]c(=O)c(C(C)C)c1Oc1cc(C)cc(C)c1 28818688 AQTPINJTJXCNFJ-UHFFFAOYSA-N 299.414 4.778 0 1 CJAF CSc1nccn1[C@@H]1[C@@H](c2cccc(Cl)c2)C1(C)C 29474761 IJTFSUUCZIZHQK-CHWSQXEVSA-N 292.835 4.623 0 1 CJAF COc1cc2c(cc1N)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12 49090073 CBFPPSWDKRHSST-MVWRLGRASA-N 285.431 4.524 0 1 CJAF CC1=C(C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1 95553900 RPQYCEYLWVFLBS-ZSGAMZCJSA-N 272.388 4.967 0 1 CJAF C=Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 586882076 SSPCZVJEXPJIOS-UHFFFAOYSA-N 288.272 4.892 0 1 CJAF CCc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587151798 IVGCIKLFCNMASB-STQMWFEESA-N 298.336 4.675 0 1 CJAF Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1 2047609 JPSDMABQCFCGLC-UHFFFAOYSA-N 286.714 4.697 0 1 CJAF in-vitro CSC1=Nc2ccccc2-c2nc3ccccc3cc2C1 5542404 OGFJXQMWIHXIGR-UHFFFAOYSA-N 290.391 4.851 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2cc(F)cc(F)c2[nH]1 586883187 HXNWWFASQHBHES-UHFFFAOYSA-N 294.304 4.970 0 1 CJAF Cc1cccnc1-c1c(C)[nH]c2cc(Cl)c(F)cc12 587632373 VNGMWWQOLMLMEB-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF Cc1ccc2oc(-c3cc4ccccc4s3)cc(=O)c2c1 1857558279 QRJHGVDSXFBRCC-UHFFFAOYSA-N 292.359 4.983 0 1 CJAF C[C@@H]1CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3 26654042 ZZUIZHCKMHXMMD-GFCCVEGCSA-N 263.384 4.956 0 1 CJAF C/C=C/CC/C=C/CC/C=C/CCCCC(=O)O 33820301 ZKCRKOCVERWCLP-DJWHJZFYSA-N 250.382 4.880 0 1 CJAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@@H]2c2ccccc2)N3C)cc1 100803499 YJWQTICONBXOHT-XRXFAXGQSA-N 291.438 4.729 0 1 CJAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@@H]1C2 100861310 IAFRIOJGEFDYRR-CXAGYDPISA-N 292.378 4.586 0 1 CJAF CCO[C@H](C)c1ccc(-c2[nH]c3cc(F)ccc3c2N)cc1 587635555 KIDIMIKYMIXHNS-LLVKDONJSA-N 298.361 4.654 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@H]12)[C@H](O)C3 2356433795 UQRIWUJVYILWMU-MYBOQGECSA-N 276.464 4.780 0 1 CJAF C=CC=CC[C@@H]1CCC[C@@H]2N[C@H](CCCC=CO)CC[C@H]12 2356756954 GXZCKCZTZVNHRX-MKXGPGLRSA-N 289.463 4.898 0 1 CJAF Cc1ccccc1N1CCc2c(C)nc3ccccc3c21 1482607 HCCJBFFJRILGGS-UHFFFAOYSA-N 274.367 4.546 0 1 CJAF Cc1ccc(Sc2cncc3sc(C=O)cc23)cc1 13862322 YUDWJDUKAOPKOV-UHFFFAOYSA-N 285.393 4.568 0 1 CJAF CCCCC[C@H](O)c1cccc(COc2ccccc2)c1 25987864 JDNXWJBIMHHXJP-IBGZPJMESA-N 284.399 4.879 0 1 CJAF N[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 29321369 MKWDHOIMXSAWHY-BBRMVZONSA-N 291.316 4.631 0 1 CJAF COc1c(F)cc(-c2[nH]c3cccc(F)c3c2C)cc1F 587633526 GNISVQJCILNISH-UHFFFAOYSA-N 291.272 4.569 0 1 CJAF C/C(=C/c1nc2ccc(F)cc2[nH]1)C1CCCCC1 587969255 XGKDQLILLNHLNX-LUAWRHEFSA-N 258.340 4.686 0 1 CJAF COc1ccc(/C=C/c2ccc(Cl)cc2)cc1OC 1857634003 HCRWIBTYAVPYSC-ONEGZZNKSA-N 274.747 4.528 0 1 CJAF c1ccc2c(CNCc3c[nH]c4ccccc34)cccc2c1 13440118 SBMUMNGAFXWMQQ-UHFFFAOYSA-N 286.378 4.611 0 1 CJAF CC(C)(C)c1cc(Cl)c2c(c1)CNC1(CCCCC1)O2 27646248 CDBZSZYJKUDGGT-UHFFFAOYSA-N 293.838 4.780 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C(CO)[C@@H](CC[C@@H]12)C3 33832125 BYNLGAZDLCEGRX-UXANRKEVSA-N 288.475 4.948 0 1 CJAF biogenic,in-vitro O=c1cc(-c2cccc(F)c2)oc2ccc3ccccc3c12 141344665 ADYCLMPYTSLHRU-UHFFFAOYSA-N 290.293 4.752 0 1 CJAF Fc1cc(Cl)cc2nc(/C=C/c3ccsc3)[nH]c12 587025899 PBUCQWMPIXEIRA-OWOJBTEDSA-N 278.739 4.587 0 1 CJAF CCCCC=CCCCc1cc(=O)c2ccccc2n1C 2356654544 AZXVAFALQKNZEY-UHFFFAOYSA-N 283.415 4.608 0 1 CJAF COc1cc2[nH]c3c(CC=C(C)C)cccc3c2cc1C=O 13374012 CZDZXDQNWDBVLA-UHFFFAOYSA-N 293.366 4.651 0 1 CJAF CN(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2ccccc2c1 100870781 NWCPOGFPLUASJD-LEAZDLGRSA-N 279.427 4.531 0 1 CJAF C(=C/c1[nH]ccc2c3ccccc3nc1-2)\c1ccccc1 101651954 PMMKYJUNLKDOQZ-ZHACJKMWSA-N 270.335 4.838 0 1 CJAF Cc1cc(Cl)cc2nc(C3(F)CCCCC3)[nH]c12 587131415 GXEOMLUWOCVUHE-UHFFFAOYSA-N 266.747 4.654 0 1 CJAF Cc1sc2c(c1C)CCN[C@@H]2CC[C@@H]1C[C@H]2CC[C@H]1C2 963019686 IFBDCJQHHZZJAW-LJIGWXMPSA-N 289.488 4.768 0 1 CJAF C[C@@]12CC[C@@H](C3(CCCC3)[C@@H]1O)[C@]2(C)C1CCCCC1 2356769480 GLLUOZRIFYSKOZ-TVFCKZIOSA-N 276.464 4.924 0 1 CJAF COc1ccc(Nc2csc3ccccc23)c(OC)c1 43013675 NVQXTPHDMITGTF-UHFFFAOYSA-N 285.368 4.662 0 1 CJAF CC[C@H](C)Nc1cc(Oc2cccc3ccccc23)ncn1 82067588 OIHSCPMPOGMQFD-ZDUSSCGKSA-N 293.370 4.633 0 1 CJAF Clc1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1 587209313 NCCMTCUREZVCJN-UHFFFAOYSA-N 279.770 4.578 0 1 CJAF CCc1c(-c2ncccc2C)[nH]c2ccc(F)c(Cl)c12 587631976 ODBWMEOZGDVNNZ-UHFFFAOYSA-N 288.753 4.893 0 1 CJAF Cc1[nH]c2cccc(F)c2c1-c1ccccc1Cl 587632732 JQIBUTQGFDSOOD-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF CCO[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@]21C 2356411276 KIUSAAKRMLAFOW-JCURWCKSSA-N 260.377 4.584 0 1 CJAF CC[C@H](OC(=S)Nc1ccccc1)c1ccccc1 40394380 ACTFVZQALUROCW-HNNXBMFYSA-N 271.385 4.551 0 1 CJAF Oc1ccc(N(CC2CCCCC2)c2ccc(O)cc2)cc1 40977295 WDFQOIHBOPCTJQ-UHFFFAOYSA-N 297.398 4.816 0 1 CJAF C/C(=C/Cl)C/C=C/CCCC[C@@H]1CC=CC(=O)O1 209526698 VLBAJBDZRVUUIE-IKGNVRDASA-N 268.784 4.507 0 1 CJAF Cc1ccc(/C=C/c2nc3ccc(Cl)cc3[nH]2)cc1F 587146144 AYKXPKZYOLDIPR-QPJJXVBHSA-N 286.737 4.834 0 1 CJAF Fc1cccc([C@H]2C[C@H]2c2nc3cccc(Cl)c3[nH]2)c1 587162196 ULSDNEVNDDSMMK-VXGBXAGGSA-N 286.737 4.627 0 1 CJAF CCCCc1c(C(C)(C)C)nc2cccc3c2c1CC3 587212748 CIQVOOKZTCNLCO-UHFFFAOYSA-N 267.416 4.974 0 1 CJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(Cl)cc3)n1)O2 587873837 JYQIFDYSFBSCMK-UHFFFAOYSA-N 286.693 4.438 0 1 CJAF C(=C1CCC1)c1nc2cccc(OCc3ccccc3)c2[nH]1 587965177 PBMJMJHWKASWAF-UHFFFAOYSA-N 290.366 4.709 0 1 CJAF C[C@@H](c1cccc(C(C2CC2)C2CC2)c1O)C1CC1 1772598835 HTLIVVFDNGZAFJ-LLVKDONJSA-N 256.389 4.809 0 1 CJAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)C(=O)CC[C@]21C 2356341543 RBAHQKBUVTZPPX-FXAWDEMLSA-N 284.443 4.767 0 1 CJAF C[C@@H](O)CCCCCCCCCCCCCCC(=O)O 34301050 ZZTJPRCYRMWKTD-MRXNPFEDSA-N 286.456 4.913 0 1 CJAF in-vitro CNCc1ccccc1Sc1ccc(C(F)(F)F)cc1 40955412 GJORZJNPTHLFPB-UHFFFAOYSA-N 297.345 4.576 0 1 CJAF Cc1cncc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587962718 WJNRBKZXAFCIOP-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF CCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C 26836774 LSFUFJYYLJNECE-TWMKSMIVSA-N 277.839 4.706 0 1 CJAF C[C@]1(O)CC[C@H]2[C@H]3CCC4=CCCCC4=C3C=C[C@@]21C 27657531 WGMXRDIAEWSIBD-VJANTYMQSA-N 270.416 4.540 0 1 CJAF CC[C@@H](CCC[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042460 FQKVQIOTVGTPSC-FXUDXRNXSA-N 266.425 4.571 0 1 CJAF c1ccc(-c2ccccc2[C@H]2CCCCc3cncn32)cc1 103231309 ZGPBMVZOGXHUMA-HXUWFJFHSA-N 288.394 4.866 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(-n3cnc(C)c3C)c2c1 587641881 IHLOVVANDZLKLV-LLVKDONJSA-N 281.403 4.792 0 1 CJAF CCC[C@H](c1nc2ccc(SC)cc2[nH]1)C(C)C 587954709 BDKLHBLWUKHZPT-LBPRGKRZSA-N 262.422 4.825 0 1 CJAF CCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccoc1 38458474 SYZJSPFCXVXDAA-CHHVJCJISA-N 298.313 4.611 0 1 CJAF COc1ccc(Cl)cc1-c1nc2cc(Cl)ccc2o1 84741411 IEXJZEUOOJEADK-UHFFFAOYSA-N 294.137 4.810 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586886558 CLZSMEHXPNQQCN-OQPBUACISA-N 269.175 4.773 0 1 CJAF Cc1ccc2c(ccc3nc(C4(F)CCCCC4)[nH]c32)n1 587132110 KCAJEVBAAZYUIZ-UHFFFAOYSA-N 283.350 4.548 0 1 CJAF C/C=C(\C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206849 OYIIGQAWGNSESA-KGVSQERTSA-N 285.346 4.869 0 1 CJAF Cc1cc(C)cc(O[C@@H](C)C(=O)c2coc3ccccc23)c1 587280738 WSDMSSFWLWDSNN-AWEZNQCLSA-N 294.350 4.700 0 1 CJAF CCC[C@@H]1CCC[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963097383 DZDZCKGAGBWEIT-JTDSTZFVSA-N 287.422 4.642 0 1 CJAF CC/C(=C(/CC)c1ccc(O)c(OC)c1)c1ccc(O)cc1 13555435 XYRAUSDUCYXYSA-WUKNDPDISA-N 298.382 4.837 0 1 CJAF CC(C)=CCc1cc2ccc(=O)oc2c(CC=C(C)C)c1O 14444509 GSHLMLPFDNHBHO-UHFFFAOYSA-N 298.382 4.516 0 1 CJAF biogenic,in-vitro CCCCN(CCCC)CCCc1ccc(F)cc1 49803005 OCLWDCRKXGPFTD-UHFFFAOYSA-N 265.416 4.661 0 1 CJAF CCCn1cncc1-c1cccc(OCc2ccccc2)c1 103191983 SKHUNSIRPQUKNI-UHFFFAOYSA-N 292.382 4.539 0 1 CJAF CCCCCCc1nc2ccc(N)cc2nc1CCCC 116496435 AZUFWZAFPWUJAS-UHFFFAOYSA-N 285.435 4.677 0 1 CJAF C/C=C\c1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587206364 LPWWGBDVIQJPJO-CLTKARDFSA-N 285.346 4.788 0 1 CJAF Cc1cccc(C)c1C(=O)c1coc2ccc(Cl)cc12 587276424 OJQYXHCJTDVANM-UHFFFAOYSA-N 284.742 4.934 0 1 CJAF CCCC[C@@H](CC)C[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405205 JSALHZFEEWKFBL-ZIAGYGMSSA-N 289.419 4.518 0 1 CJAF c1ccc(CCCCN[C@@H]2CCc3ccsc3CC2)cc1 1911584904 VZUAQJKJAFSNFL-GOSISDBHSA-N 299.483 4.608 0 1 CJAF CCCc1ccc(C[C@H](C)NCCCc2ccccc2)cc1 13822210 IYCNMVMGJNCFOH-SFHVURJKSA-N 295.470 4.793 0 1 CJAF COc1cc2[nH]c3ccc4c(c3c2cc1C)C=CC(C)(C)O4 15211550 DLWRVKRWGJSBCX-UHFFFAOYSA-N 293.366 4.822 0 1 CJAF Cc1ccccc1N1CCc2c(C)nc3c(F)cccc3c21 27563905 WGIOXVXYRNFDJX-UHFFFAOYSA-N 292.357 4.685 0 1 CJAF Cc1ccc(/C=C/N(N=O)c2ccnc3ccccc23)cc1 27876859 RXZVBCZTKMCYGA-ACCUITESSA-N 289.338 4.702 0 1 CJAF CC/C=C\C[C@@H](O)/C=C\C=C/CCCCCCCC(=O)O 32821779 KLLGGGQNRTVBSU-SRPXEVOHSA-N 294.435 4.631 0 1 CJAF CCCCC[C@H](C)NCc1coc(-c2ccc(F)cc2)n1 72142616 BBXWLMBHGZBKNM-ZDUSSCGKSA-N 290.382 4.539 0 1 CJAF C[C@@H]1c2nc3cccc4c3c(c2[C@@H]1c1ccccc1)CC4 587213648 LUWXOMMRLYTFKY-SJCJKPOMSA-N 271.363 4.582 0 1 CJAF CCCc1c(O)ccc2c1O[C@H](CC(CC)CC)CC2=O 587491267 VLFOJJPAUIZXOA-CYBMUJFWSA-N 290.403 4.505 0 1 CJAF C[C@@H]1CCCC[C@H]1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526101 QXTXAAQQHNLPKV-MUKKUYKPSA-N 298.426 4.726 0 1 CJAF CCCCCC[C@H](CCCC)c1cc(O)cc(=O)o1 5820558 TZOCGXVDSXCGTF-ZDUSSCGKSA-N 266.381 4.590 0 1 CJAF CCC(=O)Oc1c2c(c(C)c3c(C)coc13)[C@@H](C)CCC2 13380912 BHVFNQVGTIELNX-JTQLQIEISA-N 286.371 4.805 0 1 CJAF C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCCC4=C3C=C[C@@]21C 40511634 WGMXRDIAEWSIBD-YRXWBPOGSA-N 270.416 4.540 0 1 CJAF O=C(O)/C=C(\c1ccccc1)c1cc2cc(Cl)ccc2o1 43067311 YPWYIVQLJOAXKP-GXDHUFHOSA-N 298.725 4.603 0 1 CJAF CC(=O)c1ccc(-c2ccc(-c3cccc(O)c3)cc2)s1 49112415 MSSQWFIJXYZUCP-UHFFFAOYSA-N 294.375 4.990 0 1 CJAF CCCCCCCCC[C@@H](C(=O)O)[C@@H]1C=CCC1 100683874 INBZMJRONOKPCH-HUUCEWRRSA-N 252.398 4.794 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3c(Cl)nccc3[nH]2)cc1 586882067 SOKSNNVIRPXQQI-UHFFFAOYSA-N 299.805 4.966 0 1 CJAF Cc1c(C2CC2)nc2cccc3c2c1-c1ccccc1C3=O 587208748 YYLONIJXEWCPKN-UHFFFAOYSA-N 285.346 4.632 0 1 CJAF CCCc1c(-c2cccnc2)[nH]c2cc(Cl)c(F)cc12 587632604 LMHTXOMIHNYTFG-UHFFFAOYSA-N 288.753 4.975 0 1 CJAF C[C@]12CCCC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@H]12 2356597206 YNUYWCOVJOACSH-CDMOGMFXSA-N 274.448 4.988 0 1 CJAF Cc1ccc([C@H]2CC(=O)Oc3c(C(C)C)ccc(C)c32)cc1 13814665 SVAYGZJLKZPIAH-QGZVFWFLSA-N 294.394 4.868 0 1 CJAF COc1cc2c(cc1OC)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 28568649 JKIONVVIOFIPKK-IEBWSBKVSA-N 288.431 4.734 0 1 CJAF Cc1cccc(-c2c(C(F)(F)F)[nH]c3cc(F)ccc23)n1 587633674 JNFUPJXXTPRFQV-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF COc1cc2[nH]c3c4c(ccc3c2cc1C)C=CC(C)(C)O4 13399316 MPZVRTAJDVSDSH-UHFFFAOYSA-N 293.366 4.822 0 1 CJAF CCOC(=O)CCCCCCCCc1oc(C)cc1C 15119871 ZLLYLDGQSMPCKO-UHFFFAOYSA-N 280.408 4.733 0 1 CJAF CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1 66136521 MSRLFKAAHSYYJT-UHFFFAOYSA-N 286.246 4.757 0 1 CJAF Fc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1 72105939 OJNMTMUXTRGJMA-SNAWJCMRSA-N 255.267 4.617 0 1 CJAF C=Cc1ccc(-c2nc3cc(Cl)c(OC)cc3[nH]2)cc1 586882146 VAAHONDEAVHJDA-UHFFFAOYSA-N 284.746 4.535 0 1 CJAF Cc1ccc2c(ccc3nc(-c4ccoc4C4CC4)[nH]c32)n1 586901608 OBTSDGITRGXCSU-UHFFFAOYSA-N 289.338 4.557 0 1 CJAF Cc1c(-c2ccc(Cl)c(N)c2)[nH]c2cccc(F)c12 587633259 WZXHNDHFMYOAFP-UHFFFAOYSA-N 274.726 4.518 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)C(F)(F)F)c2c1 587643333 ZUIIKESDQUHTJW-MRVPVSSYSA-N 283.293 4.735 0 1 CJAF CCC[C@@H]1CCC[C@]12c1c(F)cccc1C[C@H]1CCCN12 963097381 DZDZCKGAGBWEIT-GPMSIDNRSA-N 287.422 4.642 0 1 CJAF CC(=O)CCC=C(C)CCC1=C(C)CC[C@H](O)C1(C)C 2356487462 BOCJMIRVDOHYKS-KRWDZBQOSA-N 278.436 4.580 0 1 CJAF CC[C@@H](C)CCCCCCCCCCC[C@H](O)CO 2356562759 CJMIEWKHFLKICK-SJORKVTESA-N 272.473 4.677 0 1 CJAF CC(C)(C)c1ccc(SCCc2cccnc2)cc1 496353 JMLDUFDOXKWGDK-UHFFFAOYSA-N 271.429 4.714 0 3 CJAF Clc1cccc2nc(CSCc3ccsc3)[nH]c12 587024982 DHGDFENZSOVWOQ-UHFFFAOYSA-N 294.832 4.711 0 1 CJAF CC(=O)O[C@@H](C)CC=CC=CCCCC=Cc1cccnc1 2356689517 LWASYDCNCSRSLB-KRWDZBQOSA-N 299.414 4.719 0 1 CJAF Oc1ccc2c(c1)CC(c1ccccc1)=C2c1ccccc1 28761540 ZKUVLRDKHSKFCU-UHFFFAOYSA-N 284.358 4.907 0 1 CJAF CCCCc1ccc(COc2ncnc3ccccc23)cc1 28950612 FOAZWUJSQVAXHA-UHFFFAOYSA-N 292.382 4.551 0 1 CJAF CN[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 29480018 LWEQYGNLARYEPA-HZPDHXFCSA-N 291.316 4.502 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(F)c(F)c(F)c3[nH]2)C1 587968893 HWJIEIJLKOBYTA-RKDXNWHRSA-N 296.336 4.910 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2c(F)cnc(Cl)c2[nH]1 587969575 ZSAHKQSUDRDLBA-JXMROGBWSA-N 293.773 4.900 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@H]12)C[C@@H]4O 2356433796 UQRIWUJVYILWMU-WJYLCMQVSA-N 276.464 4.780 0 1 CJAF CC=C(C)[C@@H]1Oc2c(-c3ccccc3)cnc(O)c2C=C1C 2356863306 UQPOSFKRDWKFBK-KRWDZBQOSA-N 293.366 4.585 0 1 CJAF c1ccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45350980 ZQVHTTDMWSMUTQ-LJQANCHMSA-N 297.361 4.745 0 1 CJAF Oc1ccc(-c2ccc(Oc3cccc(O)c3)cc2)cc1 95572693 MUMMPBIVLPAZDK-UHFFFAOYSA-N 278.307 4.557 0 1 CJAF Fc1ccc2c(-c3ccccc3F)c(C3CC3)[nH]c2c1 587634602 MESJQKAOAUEOGP-UHFFFAOYSA-N 269.294 4.991 0 1 CJAF Cc1cccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12 587087943 PSSPLXXVQVHEOP-UHFFFAOYSA-N 281.746 4.673 0 1 CJAF Fc1cccc2[nH]c(-c3ncccn3)c(C3CCCCC3)c12 587636722 FWUIKNRASFCBEG-UHFFFAOYSA-N 295.361 4.812 0 1 CJAF CCCC/C=C/c1nc2ccc(OC(C)C)cc2[nH]1 587966114 RZTMRKNCZZKAFQ-BQYQJAHWSA-N 258.365 4.554 0 1 CJAF Fc1ccc2c(c1)CC/C2=C/c1ccnc2ccccc12 13610864 AUUSWOKRVZVKTK-QBFSEMIESA-N 275.326 4.861 0 1 CJAF CCC/C=C\C/C=C/C/C=C\CCCCC(=O)O 199146758 SBEXLJDCZSJDLW-BKMIETEFSA-N 250.382 4.880 0 1 CJAF CC1=C[C@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1 253485136 MFIWVSVHCBTSPZ-GDIGMMSISA-N 263.384 4.655 0 1 CJAF C[C@@H]1CCc2sc(-c3nc4cc(F)ccc4[nH]3)cc2C1 587034121 PFJGEVVGIYYRAQ-SECBINFHSA-N 286.375 4.555 0 1 CJAF O=C(c1cc(F)cc(F)c1)c1coc2ccc(Cl)cc12 587277953 BMJXYSQEUIQPQN-UHFFFAOYSA-N 292.668 4.595 0 1 CJAF Cc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1 1772587851 QNKPIMLOCCSNRO-SNAWJCMRSA-N 290.410 4.622 0 1 CJAF Cc1ccc2[nH]c(-c3ccc4ccc(Cl)cc4n3)nc2c1 1772625288 HCVATKGFBLDZDH-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF CC1=CC[C@H](C(C)(C)OC(=O)C=Cc2ccccc2)CC1 2356285336 CKYQZYGVFMSSKH-KRWDZBQOSA-N 284.399 4.768 0 1 CJAF O=C(CCCCCc1ccccc1)C(F)(F)C(F)(F)F 40873930 SZHLULFEEMJIQU-UHFFFAOYSA-N 294.263 4.556 0 1 CJAF in-vivo CC[C@H](OC(C)=O)C(C)(C)C=C[C@H]1CC=C(C)C1(C)C 2356857036 SFZIRBVSXDVBFF-CVEARBPZSA-N 278.436 4.903 0 1 CJAF O=C1Cc2cc(Nc3ccccc3)ccc2Cc2ccccc21 49112950 JQCCMXDQOZOGCU-UHFFFAOYSA-N 299.373 4.760 0 1 CJAF C[C@@H](CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778593 MNHPIPXJWPEIDB-LXIYXOSZSA-N 262.437 4.558 0 1 CJAF in-vitro Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CCNCC1 96910232 CWYJMCYDDSRPBB-UHFFFAOYSA-N 288.394 4.520 0 1 CJAF Oc1ccccc1-c1cnc2[nH]cc(-c3ccccc3)c2c1 103225121 CDOBVHIGUHJGGX-UHFFFAOYSA-N 286.334 4.603 0 1 CJAF c1ccc(-c2ccc(-c3cnc(-c4ccccc4)[nH]3)cn2)cc1 118717865 LXRPAWBWBSNMJX-UHFFFAOYSA-N 297.361 4.806 0 1 CJAF CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C(=O)OC 141665539 CYGVOXJONVUXQO-RRFJBIMHSA-N 256.430 4.818 0 1 CJAF COc1c(C=O)cc2c([nH]c3ccccc32)c1/C=C/C(C)C 238774729 XKRNCPRMBLFIAP-CMDGGOBGSA-N 293.366 4.811 0 1 CJAF CC1=CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1C(C)(C)C[C@H](O)C[C@]13C 2356598906 FKJQVPKQBRWJPK-ASZLNGMRSA-N 288.475 4.946 0 1 CJAF CCCC[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090396 ZYPXTTXHMBCKFT-HOTGVXAUSA-N 265.828 4.756 0 1 CJAF in-vivo CN(C)C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2ccccc2c1 100870780 NWCPOGFPLUASJD-FFGOWVMKSA-N 279.427 4.531 0 1 CJAF CC1=CC[C@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]3C(C)C)[C@@H]2C=C1 238784243 DEABINLVUDXHKT-CXQPBAHBSA-N 288.475 4.970 0 1 CJAF COc1ccc2cc(-c3ccc([C@H](C)O)cc3)ccc2c1 299823265 DRCJDORGYCIVLY-ZDUSSCGKSA-N 278.351 4.569 0 1 CJAF CCc1ccc(-c2nc3c(F)cc(F)cc3[nH]2)cc1CC 586879922 UPXLRTLAMAVCTF-UHFFFAOYSA-N 286.325 4.633 0 1 CJAF C/C(=C/c1nc2ccc(C)cc2[nH]1)C1CCCCC1 587968145 PIZQHWJIFNTXNR-QBFSEMIESA-N 254.377 4.855 0 1 CJAF CC=C(C)C=C(C)C[C@H](C)CCCC[C@H](O)[C@H](C)C(=O)O 2356845466 OFEICKOWYHYGFA-PVAVHDDUSA-N 296.451 4.567 0 1 CJAF c1cnc2ccc(-c3nccc4c3[nH]c3ccccc34)cc2c1 338158 TXUQARZKYUCCOX-UHFFFAOYSA-N 295.345 4.931 0 1 CJAF biogenic Fc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c2c1 40863174 VIUMPXYKVAVUMS-UHFFFAOYSA-N 296.132 4.752 0 1 CJAF Clc1ccc2nc3cn(Cc4ccccc4)ccc-3c2c1 377816018 OLZCDHUWEAZPIZ-UHFFFAOYSA-N 292.769 4.843 0 1 CJAF CC(C)[C@@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587208193 REOVBJAXZJFZOL-HNNXBMFYSA-N 299.373 4.742 0 1 CJAF Cc1cc(-c2ccc(Cl)cc2[C@@H]2CCNC2)ccc1F 96175956 NPQPYHPQWMQQJC-CYBMUJFWSA-N 289.781 4.531 0 1 CJAF O=C1C[C@H](c2c[nH]c3ccccc23)Sc2ccc(F)cc21 299838934 RNAJQLWJALIEBH-QGZVFWFLSA-N 297.354 4.727 0 1 CJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533922 ZDFPFLOACZTMSS-INIZCTEOSA-N 298.407 4.642 0 1 CJAF CCCC/C=C\c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587965448 MBNKJDICUSATOM-WAYWQWQTSA-N 286.272 4.924 0 1 CJAF OCCCCCCCCCCc1c[nH]c2ccccc12 1552684 CVCAWXJYWIUTTG-UHFFFAOYSA-N 273.420 4.824 0 1 CJAF Cc1ccc2c(c1C)CN(C(C)C)C[C@H]2c1ccccc1 28572319 ZFXCLXGEFWLVGL-FQEVSTJZSA-N 279.427 4.659 0 1 CJAF Fc1ccc(/C=C/c2cc3c4c(cccc4n2)CC3)cc1 587212869 LSABIQYPWSOWRT-IZZDOVSWSA-N 275.326 4.643 0 1 CJAF Cc1cc(C)c2[nH]c(CC3CCC(C)(C)CC3)nc2c1 587960667 ABJBKBMXMQOKAZ-UHFFFAOYSA-N 270.420 4.939 0 1 CJAF CC/C(=C/c1nc2cc(Cl)cnc2[nH]1)c1ccc(C)cc1 587967187 MDQRTOJOJVOGAB-WQLSENKSSA-N 297.789 4.870 0 1 CJAF CCC=CCCCCCCCC=CC=C[C@H](O)CC(=O)O 2356616422 WOAUICHIUBIWJY-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CCC2=O 13470380 MNOAOFLIFDRILH-QAGGRKNESA-N 272.432 4.908 0 1 CJAF Cc1cccc(C)c1-c1cccc(SCCN(C)C)c1 45372782 OYVDUQWNJIYTLW-UHFFFAOYSA-N 285.456 4.624 0 1 CJAF c1ccc2c3ccn4c(c-3nc2c1)C[C@H]1CCCC[C@H]1C4 147871735 DMZFHYNTTBDYHR-KGLIPLIRSA-N 276.383 4.504 0 1 CJAF Cc1n[nH]cc1Nc1c(C(C)C)cccc1C(C)C 72141027 LNHHDTWGIHHXER-UHFFFAOYSA-N 257.381 4.709 0 3 CJAF CN(C)Cc1ccccc1Sc1cccc(Cl)c1 15130 IRKCYPUGOBXCFU-UHFFFAOYSA-N 277.820 4.553 0 1 CJAF CCCCC1=C(c2ccc(Cl)cc2)C2CCN1CC2 13477341 FFHMGQOTHREMBZ-UHFFFAOYSA-N 275.823 4.967 0 1 CJAF Cc1nc(-c2cccc(/C=C/c3ccccc3)c2)[nH]c1C 45394013 OMHSTVRDTWTYAU-VAWYXSNFSA-N 274.367 4.864 0 1 CJAF CCCN1CCC[C@@H]2[C@H]1c1ccccc1[C@H]2c1ccccc1 1851866 RMFDPFVJWNFOJK-PWRODBHTSA-N 291.438 4.995 0 1 CJAF CC(=O)O[C@@H](C=C(C)C)C/C(C)=C1/CC=C(C)CC1 13377595 JDDQDMUSABHSGX-WAIALKQBSA-N 262.393 4.721 0 1 CJAF CCCC[C@H](C)C[C@@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1 13458586 HTKSPKWIEZBJMH-PPBDENSKSA-N 294.435 4.775 0 1 CJAF CCCc1c(-c2ccc(O)cc2)c2ccc3cccc1n32 26472356 NWVZDYUELJBXMB-UHFFFAOYSA-N 275.351 4.855 0 1 CJAF CN1Cc2sc(Cl)cc2[C@H](c2ccc(Cl)cc2)C1 34119868 DFCXWBMWAAGARV-LBPRGKRZSA-N 298.238 4.632 0 1 CJAF C[n+]1ccccc1/C=C/c1ccc(-c2cccc(Cl)c2)o1 40874576 XVYYCXZCTHYOSL-CMDGGOBGSA-N 296.777 4.595 0 1 CJAF COc1ccc2cc([C@H](C)CCN3CCCCC3)ccc2c1 45365591 APTONOMDAVOMLI-MRXNPFEDSA-N 297.442 4.828 0 1 CJAF C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](C)(O)C3 169304650 IHJJAWCMANQSDZ-NXDDMZJRSA-N 298.426 4.748 0 1 CJAF Cc1ccc2c(ccc3nc(/C=C/c4ccsc4)[nH]c32)n1 587024734 BHXGHFHGARRMCR-XVNBXDOJSA-N 291.379 4.651 0 1 CJAF CC(C)(Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587212512 BPGCDVZMCFLBLL-UHFFFAOYSA-N 287.406 4.854 0 1 CJAF C(=C\c1cccc2ccccc12)\c1nc2ccccc2[nH]1 587966924 FJXRVBXIIWWUGJ-SEYXRHQNSA-N 270.335 4.887 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 587968262 YDTLBWQGRREOOP-TZMCWYRMSA-N 268.404 4.930 0 1 CJAF C/C(=C/c1nc2c(F)cnc(Cl)c2[nH]1)C1CCCCC1 587969184 WJUJVBUQDSBAGE-CLFYSBASSA-N 293.773 4.734 0 1 CJAF Cc1ccccc1/C=C/CN(C)Cc1cccc2cc[nH]c12 1772602874 OXGFFWGILXRZDJ-IZZDOVSWSA-N 290.410 4.622 0 1 CJAF CCCN(CCC)[C@H]1C[C@H]1c1cccc(Cl)c1Cl 29309222 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297.427 4.502 0 1 CJAF Cc1cc(C)c(NC(=O)[C@@H]2[C@@H]3/C=C/CCCC[C@@H]32)c(C)c1 169294955 FUGMKBRRIMVJBR-NDWCDMTLSA-N 283.415 4.543 0 1 CJAF Oc1cccc(Cc2ccc(-c3ccccc3)s2)c1 169328929 ZYMUUUDIWPYRSD-UHFFFAOYSA-N 266.365 4.712 0 1 CJAF Cc1ccc(/C=C\c2nc3ccc(C)c(C)c3[nH]2)cc1F 587146762 VPMGYBLRFGANEM-CLFYSBASSA-N 280.346 4.798 0 1 CJAF CCC[C@H](C)C(=O)c1coc2ccc(Cl)cc12 587275452 AHBLEZFVQNKOLU-VIFPVBQESA-N 250.725 4.705 0 1 CJAF Cc1csc([C@H]2NCCc3cc(Cl)ccc32)c1Cl 963390429 JJLYTDXQHYMDFF-ZDUSSCGKSA-N 298.238 4.598 0 1 CJAF CC(C)C[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090562 UWHKVOABKKOHHU-JKSUJKDBSA-N 265.828 4.612 0 1 CJAF in-vitro CCn1c2cc(OCC(C)C)ccc2c2ccnc(C)c21 95595532 QUDVBRBLKVUKOB-UHFFFAOYSA-N 282.387 4.553 0 1 CJAF c1cc2c3c(cc(CCC4CCCCC4)nc3c1)CC2 587214356 SLQHYADQPJSYSQ-UHFFFAOYSA-N 265.400 4.846 0 1 CJAF CC(=Cc1nc(O)c2ccccc2n1)C[C@@H](C)CC(C)C 2356693592 KKBSGIMIHOQYIB-ZDUSSCGKSA-N 284.403 4.811 0 1 CJAF CCc1cnccc1-c1csc(Nc2cccc(C)c2)n1 45255835 JVHNETCTOAPCLG-UHFFFAOYSA-N 295.411 4.820 0 1 CJAF C1=C(c2nc3ccc(Oc4ccccc4)cc3[nH]2)CCC1 586885407 USBFDCBKNYRKHT-UHFFFAOYSA-N 276.339 4.923 0 1 CJAF Clc1ccc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4 587209806 YBMRGTBMLNOKPQ-UHFFFAOYSA-N 291.781 4.752 0 1 CJAF Fc1cccc(Cl)c1Cc1cnc2cccc3c2c1CC3 587210287 NBOSLZMXYKBCKN-UHFFFAOYSA-N 297.760 4.717 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2cc(F)c(F)cc2[nH]1 587969568 ZOIJXRXQKDGNKV-YRNVUSSQSA-N 276.330 4.991 0 1 CJAF CC=Cc1ccc2c(c1)[C@@H](C)[C@@H](c1ccc(OC)cc1)O2 2356649692 VIIMZQYLSFKCBR-YJYMSZOUSA-N 280.367 4.966 0 1 CJAF Cc1cc(/C=C/c2ccc(Cl)cc2)cc(C)c1O 10999 XGJUOAWVGROTMW-ONEGZZNKSA-N 258.748 4.833 0 1 CJAF CCCN(CCC)CCCOc1cccc2ccccc12 27994869 UEXFAZUQCOXJCL-UHFFFAOYSA-N 285.431 4.731 0 1 CJAF CC1(C)CCCN(CCCc2cccc3ccc(O)cc23)C1 28711316 WZKXTUWTMUQZFA-UHFFFAOYSA-N 297.442 4.600 0 1 CJAF C(=C\[C@@H]1CCCN(C2CCCCC2)C1)\c1ccccc1 29326265 UWNYFNPDMLMEHC-HWOXTHGCSA-N 269.432 4.745 0 1 CJAF C=Cc1ccc(-c2nc3cc(Br)ccc3[nH]2)cc1 586882011 QPGXJNPBUZQQDB-UHFFFAOYSA-N 299.171 4.635 0 1 CJAF 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273.379 4.926 0 1 CJAF CCCc1c(O)ccc2c1O[C@](CC)(CC(C)C)CC2=O 587490679 TWGFHQUMNKQVOZ-GOSISDBHSA-N 290.403 4.505 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1Cc1ccc(F)cc1 587630855 RKOZLKALZRHXIN-UHFFFAOYSA-N 291.728 4.999 0 1 CJAF Cc1cnc2[nH]c(/C=C\c3cccc4ccccc34)nc2c1 587968270 MHBNOXAGAAJTAJ-KTKRTIGZSA-N 285.350 4.590 0 1 CJAF Cc1cccc(N)c1-c1cccc2c1[nH]c1ccccc12 1857642340 SQUDLTITCNDCFA-UHFFFAOYSA-N 272.351 4.879 0 1 CJAF C[C@@]12CCCN1C[C@H](c1ccc(Cl)cc1)c1ccccc12 29234796 DCDIBERNFNYTBB-MJGOQNOKSA-N 297.829 4.797 0 1 CJAF CCCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587211574 HNTLWSQKGODLAL-UHFFFAOYSA-N 289.378 4.789 0 1 CJAF Cc1cnc(Cl)c2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc12 587969718 UYPBIZDHASMBFW-GHMZBOCLSA-N 291.826 4.850 0 1 CJAF Cc1ccc([C@H]2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1 13814416 BALZMJDLQGAMAF-MRXNPFEDSA-N 294.394 4.734 0 1 CJAF O=C(Nc1ccccc1)Oc1cccc(-c2ccccc2)c1 45498560 DKEGWVCCNFYZEE-UHFFFAOYSA-N 289.334 4.965 0 1 CJAF in-vivo Cc1ccc(C(C)C)c(C(=O)Oc2ccc(Cl)cc2)c1 84739919 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YPHQMIRXEFDOQM-ALXQIFAGSA-N 294.435 4.633 0 1 CJAF Brc1ccc([C@H]2C=Cc3ccccc32)cc1 38142966 SLFBCZGVEBIOFR-OAHLLOKOSA-N 271.157 4.608 0 1 CJAF Clc1cccc(Cl)c1/C(=C1\C=CC=N1)c1ccc[nH]1 96914201 UTCUCHJZWKZUAI-FYWRMAATSA-N 289.165 4.722 0 1 CJAF Cc1ccc2oc(=O)c3c(c2c1)Nc1cc(C)c(C)cc1N3 101074494 YCNDXFDGVVKIHN-UHFFFAOYSA-N 292.338 4.519 0 1 CJAF Cc1cc(Cl)cc2nc(/C=C\c3ccsc3)[nH]c12 587025065 FOJQYVIEKQUFAU-IHWYPQMZSA-N 274.776 4.757 0 1 CJAF Fc1ccc(Cl)c2c1Cc1c-2nc2cccc3c2c1CC3 587214311 XILDEARINYYCTR-UHFFFAOYSA-N 295.744 4.697 0 1 CJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522013 DZNVSELXNFUGFO-LJQANCHMSA-N 292.378 4.580 0 1 CJAF O=Cc1c(O)ccc2cc(-c3cccc4ncccc34)ccc12 169699695 DFGUKIDSCKWANY-UHFFFAOYSA-N 299.329 4.573 0 1 CJAF CSc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586893312 XHWXPPINPFAPRG-MMNXLFCMSA-N 298.455 4.753 0 1 CJAF FC(F)(F)c1cccc2nc(-c3ccoc3C3CC3)[nH]c12 586901494 LMXFCVJJVLVFEK-UHFFFAOYSA-N 292.260 4.719 0 1 CJAF CCc1c(-c2cccnc2)[nH]c2ccc(F)c(Cl)c12 587633052 XSIJSUYVWSRDLE-UHFFFAOYSA-N 274.726 4.585 0 1 CJAF COc1cccc(C)c1-c1nc2cccc(C(C)(C)C)c2[nH]1 587787406 SNHYTJLAUAJVBU-UHFFFAOYSA-N 294.398 4.844 0 1 CJAF Cc1cc(Cl)cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587959522 GDUYAMCOCFAVPV-ZFWWWQNUSA-N 296.801 4.871 0 1 CJAF CC(C)c1cccc(-c2csc([C@@H](O)c3ccco3)n2)c1 61926034 LRGXCGWOTIESHE-INIZCTEOSA-N 299.395 4.608 0 3 CJAF CC1(C)CCc2c(ccc3oc4ccccc4c23)O1 28873250 HUHOTPIDORCCCA-UHFFFAOYSA-N 252.313 4.690 0 1 CJAF C/C=C\C=C\C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O 111362214 ZKBCBIRBLMTSPC-AOXGSFFOSA-N 298.382 4.565 0 1 CJAF Cc1cc2c(cc1Br)[C@@]1(C)CC[C@@H](C)[C@]1(C)O2 5639628 AZMIIVUEOLBHBL-KMUNFCNLSA-N 295.220 4.596 0 1 CJAF CC[C@@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@H]1C 6371545 UGIZFEGQSXWSAF-VFAJRCTISA-N 258.405 4.884 0 1 CJAF CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@H]2/C=C\Cl 169291982 TUWFHUVJRFWFJU-LTPVDVCHSA-N 296.241 4.659 0 1 CJAF CCC[C@@H](CCC[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 253667062 KHMQKUPBKNZCAL-QAETUUGQSA-N 280.452 4.961 0 1 CJAF CC1(C)Cc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587206494 DWTNAYOEJYABBG-UHFFFAOYSA-N 299.373 4.571 0 1 CJAF CC(C)=CCC/C(C)=C/COC(=O)/C=C/c1ccccc1 3171691 JCWXWRIQSPDSKY-MIFVOYFBSA-N 284.399 4.936 0 1 CJAF CC(=O)O[C@@](C)(CCC=C(C)C)[C@@H]1CC=C(C)CC1 3171702 RQYNNIWGGJJGDH-SJORKVTESA-N 264.409 4.801 0 1 CJAF biogenic,in-vitro Cc1nc2cc(-c3cccc(Cl)c3)ccc2s1 28710058 WBDJEDDAVTWHSW-UHFFFAOYSA-N 259.761 4.925 0 1 CJAF Cc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)c(C)c1 101491057 POCJKIKKCWWKRV-UHFFFAOYSA-N 272.351 4.952 0 1 CJAF Cc1ccc(-c2ccc(-c3nc4ccnc(C)c4[nH]3)cc2)o1 586902553 GAZDMUXDWXARHA-UHFFFAOYSA-N 289.338 4.502 0 1 CJAF CC(=CCOc1c2occc2cc2ccc(=O)oc12)C(C)C 2356433232 BPLUEMAAOOLENS-UHFFFAOYSA-N 298.338 4.520 0 1 CJAF c1ccc(-c2ccc(CC[C@H]3CN4CCC3CC4)cc2)cc1 13757135 DZTCLALNSKOSGM-NRFANRHFSA-N 291.438 4.628 0 1 CJAF in-vitro CCCN(CCC)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 29311167 JDIMAKVEBHFMIB-ZFWWWQNUSA-N 285.353 4.683 0 1 CJAF CN1[C@@H]2CC[C@@H]1[C@H](c1ccccc1)[C@H](c1ccc(F)cc1)C2 100812624 OTLCKVZWBLLFNJ-IYWMVGAKSA-N 295.401 4.560 0 1 CJAF O=C(Nc1cc2ccc(C3CCCCC3)cc2cn1)C1CC1 169699932 GJPJBYRIPKQKNE-UHFFFAOYSA-N 294.398 4.631 0 1 CJAF CCc1ccc2[nH]c(-c3ccc(CC)c(CC)c3)nc2c1 586880409 YUAFRWYLCCDNOM-UHFFFAOYSA-N 278.399 4.917 0 1 CJAF FC(F)(F)c1cc2nc(C3CCC3)[nH]c2cc1Cl 586884982 UBBQPANPUHNWDB-UHFFFAOYSA-N 274.673 4.503 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586887032 FEOFEAQHMSAOOJ-ISVAXAHUSA-N 286.272 4.624 0 1 CJAF c1ccc2cc3[nH]c(-c4cc5c(s4)CCC5)nc3cc2c1 587037518 WFEKIJIWCOZYLO-UHFFFAOYSA-N 290.391 4.933 0 1 CJAF CCO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@H](C)[C@@]21C 2356471914 FFUWAMHKUYRIBZ-CLROSIBMSA-N 262.393 4.664 0 1 CJAF C=C(C(=O)Oc1ccccc1C(C)(C)C)c1ccccc1 36387572 FRAMXRUXDPNDAP-UHFFFAOYSA-N 280.367 4.603 0 3 CJAF Oc1cccc2c1NC1=C(CCC/C1=C\c1ccccc1)C2 1632272 APFJQKMJGRYJJG-NTCAYCPXSA-N 289.378 4.882 0 1 CJAF CCCCOc1cccc2oc(-c3ccccc3)cc(=O)c12 27555398 IRSNNKFORUHLLZ-UHFFFAOYSA-N 294.350 4.639 0 1 CJAF Clc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586885013 STTYDAKQCHAOTI-BWCYYRKRSA-N 286.806 4.684 0 1 CJAF CCc1nc2cccc3c2c(c1CC)-c1ccccc1C3=O 587206166 KMHCNYRSTGXYMF-UHFFFAOYSA-N 287.362 4.571 0 1 CJAF Clc1cccc(CCC[C@H]2COc3ccccc3C2)c1 1772656771 WEIOPJQMWIOIQL-OAHLLOKOSA-N 286.802 4.914 0 1 CJAF COc1cccc([C@@]23CCCN(CC=C(C)C)[C@@H](CC2)C3)c1 29247343 BGWJWORNIMWAQI-ICSRJNTNSA-N 299.458 4.548 0 1 CJAF Cc1ccccc1-c1cccc(-c2nc(C)c(C)[nH]2)c1 45358664 GBHJSTUQYYZQSY-UHFFFAOYSA-N 262.356 4.669 0 1 CJAF CCCCC[C@@H](C)NCc1coc(-c2ccccc2F)n1 72180231 HCELEZGJFXFKIM-CYBMUJFWSA-N 290.382 4.539 0 1 CJAF C=Cc1ccc(-c2nc3c(ccc4nc(C)ccc43)[nH]2)cc1 586882063 SDBURZNGVVEWKF-UHFFFAOYSA-N 285.350 4.730 0 1 CJAF CC[C@@]1([C@@H]2CC2(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587522505 IHYVMOKBZQYHEP-XLIONFOSSA-N 298.426 4.726 0 1 CJAF C/C(=C\c1nc2ccc(F)c(C)c2[nH]1)C1CCCCC1 587969284 XSCNUGUSOCLTIV-ZHACJKMWSA-N 272.367 4.994 0 1 CJAF C(=C\c1cc2c3c(cccc3n1)CC2)\c1ccccc1 587213551 JWNJALSWEIEPPT-XFXZXTDPSA-N 257.336 4.504 0 1 CJAF C[C@]12CCCC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@H]12 2356346977 GUCUXPJTVXMEKL-GUSGFSQZSA-N 276.464 4.780 0 1 CJAF C[C@@]12CC[C@@H](C3(CCCC3)[C@@H]1O)[C@@]2(C)C1CCCCC1 2356769479 GLLUOZRIFYSKOZ-BRSBDYLESA-N 276.464 4.924 0 1 CJAF CN(C)Cc1ccccc1Sc1ccc2c(c1)CCCC2 4128444 DVLUMXSRCRLLMQ-UHFFFAOYSA-N 297.467 4.778 0 3 CJAF Cc1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O 25985153 XYKMLQRBHSYCTQ-BQYQJAHWSA-N 267.372 4.564 0 1 CJAF FC(F)(F)c1ccc2c(c1)cc1n2CCc2ccccc2-1 45322528 WZCUUVCJMJLUIR-UHFFFAOYSA-N 287.284 4.883 0 1 CJAF CCC/C=C\C=C\CCCCCCCOC(C)=O 59725208 UOGXIKWNCIJUKX-IGTJQSIKSA-N 252.398 4.803 0 1 CJAF c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1 72181095 YVKKYCJACTULJR-UHFFFAOYSA-N 295.426 4.608 0 1 CJAF Fc1cc(Cl)ccc1-c1cc2c3c(cccc3n1)CC2 587210189 ITEABXHDNLYZQA-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF CCCCCC[C@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587403917 ALFUTHDLAPXPCU-GUYCJALGSA-N 289.419 4.518 0 1 CJAF Cc1ccccc1[C@@H]1O[C@@H](C)Cn2c1c(C)c1ccccc12 653823238 LNHFCERFVFLWJQ-XOBRGWDASA-N 291.394 4.766 0 1 CJAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(CO)C3 2356522403 GNBQIHXGKWONGA-KWTCDADXSA-N 288.475 4.638 0 1 CJAF COc1cc(CCCCCCCC(C)=O)nc2ccccc12 14614450 HTCHZSPYYBTSKN-UHFFFAOYSA-N 299.414 4.716 0 1 CJAF biogenic,in-vitro CCCCNc1nccc2ccc(-c3ccncc3)cc12 45201352 MBDVOMMZJZVFLP-UHFFFAOYSA-N 277.371 4.509 0 1 CJAF Cc1cccc(C)c1-c1cccc(-c2nc(C)c(C)n2C)c1 45366046 AFEIJUGUKRDFSB-UHFFFAOYSA-N 290.410 4.988 0 1 CJAF Oc1ccccc1-c1ccc2c(-c3cncnc3)cccc2c1 66111482 NXHRZFDFIUGICW-UHFFFAOYSA-N 298.345 4.669 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3c(Cl)cncc3[nH]2)cc1 586882142 UZNNKDSYSMYXQT-UHFFFAOYSA-N 299.805 4.966 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1Cc1cccc(F)c1 587630021 DJLIJNPCNOTYKL-UHFFFAOYSA-N 291.728 4.999 0 1 CJAF Cc1c(-c2ccncc2)oc2ccc3c(c12)C=CC(C)(C)O3 40951702 SGHWSUPQYKKZFH-UHFFFAOYSA-N 291.350 4.987 0 1 CJAF Cc1cccc(-c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C)c1 61943046 OCAZOEMBQJUTFQ-QFBILLFUSA-N 263.384 4.526 0 1 CJAF CCc1cc2cc(C(=O)[C@@H]3C[C@H]4CC[C@H]3C4)ccc2nc1C 253637566 JDFWQYOHYDSAAI-DHSIGJKJSA-N 293.410 4.725 0 1 CJAF Fc1ccc([C@H]2CCc3nc4cccc5c4c(c32)CC5)cc1 587212039 AUFWFHKPGIJFFZ-OAHLLOKOSA-N 289.353 4.551 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)CCC)CC2=O 587489258 NZWKURKJEBYWTG-KPZWWZAWSA-N 290.403 4.505 0 1 CJAF CN(C/C=C/c1ccco1)Cc1ccc2c(c1)CCCCC2 653823173 RSIQEYZXXBQLPO-WEVVVXLNSA-N 295.426 4.694 0 1 CJAF CC1=CC(C)=CN(CC(=O)c2ccc(Cl)c(Cl)c2)[CH]1 2356846511 UGUGWNSRCRCEGK-UHFFFAOYSA-N 295.189 4.504 0 1 CJAF COc1c(OC2CCCC2)cc2c(c1C)C=CC(C)(C)O2 6069193 OZFNASMNVLDJPJ-UHFFFAOYSA-N 288.387 4.509 0 1 CJAF Cc1cc2cc(-c3ccccc3)[nH]c2c(N2CCCCC2)n1 13835027 LRAOKLXLNUXTHY-UHFFFAOYSA-N 291.398 4.529 0 1 CJAF c1ccc2sc(CCC[C@@H]3CN4CCC3CC4)cc2c1 27210607 DLQOQDWFQJABBK-MRXNPFEDSA-N 285.456 4.566 0 1 CJAF CCCCC[C@@H](C)NCc1coc(C2CCCCC2)n1 72173276 FOUKURJBAXWDRW-CQSZACIVSA-N 278.440 4.781 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(F)cc3[nH]2)C1 587969292 KZENQZXSOQUSOU-GHMZBOCLSA-N 260.356 4.632 0 1 CJAF CC(C)C1=C2C3=CC=CC[C@H](O)[C@]3(C)CC[C@]2(C)CC1 2356700296 GRXHCCJPXLNNEX-YTQUADARSA-N 272.432 4.786 0 1 CJAF CC(C)=CCC[C@@H](C)CCSCC(=O)C(F)(F)F 13859389 BPUJYSBIXUTRRS-LLVKDONJSA-N 282.371 4.624 0 1 CJAF S=C1CC(c2ccccc2)=Nc2cc(Cl)ccc2N1 34213479 QKPJAYMWVBDYFD-UHFFFAOYSA-N 286.787 4.604 0 1 CJAF C[C@@H](NCc1cnc(-c2ccccc2)s1)c1ccccc1 45261465 NMKQJEYHFAMXAR-CQSZACIVSA-N 294.423 4.661 0 1 CJAF Cc1nccn1[C@@H](c1ccccc1)c1cc2ccccc2o1 95592940 ZYEXBFPXGDHSSB-IBGZPJMESA-N 288.350 4.575 0 1 CJAF CCCCC1CCC(c2nc3cccc(O)c3[nH]2)CC1 586884981 TZIVRODZACWTHJ-UHFFFAOYSA-N 272.392 4.733 0 1 CJAF Cc1ccc(C)c2[nH]c(/C=C\c3ccc(F)cc3F)nc12 587151895 WMWPSDKWTLFNJT-VURMDHGXSA-N 284.309 4.628 0 1 CJAF Clc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1Cl 587968287 YPRCFYMOCAYASI-DJLDLDEBSA-N 279.170 4.549 0 1 CJAF C[C@@H]1c2cc(O)ccc2[C@@H]2C[C@H]1c1ccc(O)cc1[C@H]2C 13588098 IJZGFDIDTPQLPS-LAARNHDHSA-N 280.367 4.590 0 1 CJAF CC1=CC(C)(C)Nc2ccc3c([nH]c4ccccc43)c21 24611449 XQIIPZUAAJSAIS-UHFFFAOYSA-N 262.356 4.929 0 1 CJAF Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@H]1CC[C@@H]3C1 72136351 MFCAQNIOPITHCW-CABCVRRESA-N 294.442 4.923 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cc(C)cc(Br)c2[nH]1 586892720 VVGHHCPCQHSZMU-LKFCYVNXSA-N 293.208 4.537 0 1 CJAF Cc1ccc2c3c(c4c(nc13)C=CCC4)-c1ccccc1C2=O 587101496 UJZOXGLUZYTNGD-UHFFFAOYSA-N 297.357 4.714 0 1 CJAF Fc1cccc2[nH]c(C(F)(F)F)c(-c3ccccc3)c12 587633441 DQPKSVGTNMDSAA-UHFFFAOYSA-N 279.236 4.993 0 1 CJAF C[C@@H]1C[C@@H]1C=CC=CCCC=CC=C[C@H]1CC=CC(=O)O1 2356448474 DUZRSWWIBKKPQI-SQNIBIBYSA-N 284.399 4.519 0 1 CJAF CC[C@H](C)CCCCCCCCCCC[C@@H](O)CO 2356562757 CJMIEWKHFLKICK-DLBZAZTESA-N 272.473 4.677 0 1 CJAF CC(C)c1ccc2c(c1)C=C[C@H]1C(C)(C)[C@@H](O)CC[C@@]21C 2356791443 IOUGERSJRVSYAI-BJLQDIEVSA-N 284.443 4.892 0 1 CJAF CCc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1 72136666 GOYZURAYKXYTMS-KPKJPENVSA-N 294.329 4.609 0 1 CJAF COc1c(C)cc(C)cc1-c1cc2c3c(cccc3n1)CC2 587214436 PYPLLHQGYLAOLC-UHFFFAOYSA-N 289.378 4.626 0 1 CJAF c1cc2c3c(c4c(nc3c1)CC[C@@H]4C1CCCC1)CC2 587215407 MYVUIPZLEMZSPA-CQSZACIVSA-N 263.384 4.553 0 1 CJAF CC1([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCCCC1 587526045 QCLUEMJGNWLDPD-SFHVURJKSA-N 298.426 4.870 0 1 CJAF CCCCc1c(-c2ccc(N)cc2)[nH]c2cc(F)ccc12 587634977 CHDZWVUGLLCKIJ-UHFFFAOYSA-N 282.362 4.899 0 1 CJAF CCC=CCC=CCC=CCC=CCCSCC(=O)O 2356351994 KBTOOHDAHNWJDH-UHFFFAOYSA-N 294.460 4.999 0 1 CJAF CC(C)(CCCOc1ccc(-c2ccccc2)cc1)C(=O)O 28226350 BBJXZRWMQGCOJH-UHFFFAOYSA-N 298.382 4.623 0 1 CJAF CCCCCCn1c2ccccc2c2cnccc21 29061984 SVNIVMVMJIMQTD-UHFFFAOYSA-N 252.361 4.770 0 1 CJAF c1ccc([C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45350984 ZQVHTTDMWSMUTQ-IBGZPJMESA-N 297.361 4.745 0 1 CJAF CC(=O)OCCCCCCCCCC/C=C/CCF 59725252 WQIDSIHGEPOWFN-CSKARUKUSA-N 272.404 4.976 0 1 CJAF CCc1ccc(-c2nc3c(C)c(C)ccc3[nH]2)cc1CC 586878600 GVGUYIOXMKXADM-UHFFFAOYSA-N 278.399 4.972 0 1 CJAF Cc1c(-c2ccc(F)cn2)[nH]c2c(C)cc(Cl)cc12 587624929 WZRPCQBQCAUQCS-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF Cc1ccc(-c2csc(-c3ccco3)n2)cc1C 587921446 XTDXIIFUVXESKP-UHFFFAOYSA-N 255.342 4.687 0 1 CJAF CCCCCC(=O)OCC=C(C)CCC=C(C)C 2356695275 ARVSCQUZFFSNKF-UHFFFAOYSA-N 252.398 4.803 0 1 CJAF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 2557237 HNDHDMOSWUAEAW-APAFKAMOSA-N 270.416 4.684 0 1 CJAF biogenic CC1(C)[C@H]2CC[C@]34C[C@@H]5[C@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@]5(C)C4 238771076 JHYUVBXKRVZLON-JLMQNVNHSA-N 288.475 4.636 0 1 CJAF CC[C@@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587208270 UMGHNXFXUDXZRY-GFCCVEGCSA-N 299.373 4.886 0 1 CJAF Cc1[nH]c2cccc(F)c2c1-c1cccc(Cl)c1 587632944 PBWBFYQUMJGOOQ-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF Cc1ccccc1C(C)(C)c1nc2ccc(C)c(C)c2[nH]1 587955625 RMTGSDXGSMDBCI-UHFFFAOYSA-N 278.399 4.814 0 1 CJAF COc1ccc(N(C)c2cc(Cl)nc3ccccc23)cc1 1857748878 WJZWJRDKNQKOCA-UHFFFAOYSA-N 298.773 4.665 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1C(C)(C)CCC[C@@]21CO 2356646211 UCTAUTWVETXTPX-UYAOXDASSA-N 286.459 4.813 0 1 CJAF CSc1ccc(Sc2ccccc2CN(C)C)cc1 6177287 DVFKWYNNNBWGRC-UHFFFAOYSA-N 289.469 4.621 0 1 CJAF C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc3c(c1)OCO3)O2 13340037 VWIMGMRQHOVREC-BUDBUPGKSA-N 294.350 4.686 0 1 CJAF biogenic,in-vitro CCCCC[C@H](O)/C=C\C=C/CCCCCCCC(=O)O 31502614 HNICUWMFWZBIFP-JWFBTYQQSA-N 296.451 4.855 0 1 CJAF CN[C@@H](C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1 66076345 ZJNJPYFFMXVAGY-NSHDSACASA-N 286.246 4.803 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3nc(C)ccc3[nH]2)cc1 586880153 DIZHTVCJHSNAOX-UHFFFAOYSA-N 279.387 4.621 0 1 CJAF C=C=CCC[C@@H]1CC[C@@H]2[C@H](CC=CC=C)CCC[C@@H]2N1 2356488610 UDGKXWRDQVIFJM-MKXGPGLRSA-N 271.448 4.777 0 1 CJAF Cc1cc(C)cc(NC(=O)O[C@@H]2CCC23CCCCC3)c1 96019247 HCTCUGVCRPXOCD-MRXNPFEDSA-N 287.403 4.965 0 3 CJAF CC(C)=CCc1c(O)c(C)cc2c1[nH]c1ccccc12 3874958 PURITTXNCHNYEP-UHFFFAOYSA-N 265.356 4.844 0 1 CJAF endogenous,in-man CC1(C)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@H]12)CC4=O 86048570 JJFSSTSAIZSCOF-GGLGGFLESA-N 274.448 4.988 0 1 CJAF biogenic,in-vitro CN1[C@H]2C=C(C3c4ccccc4-c4ccccc43)C[C@H]1CC2 101034895 OAASRUWEEIXAQF-HZPDHXFCSA-N 287.406 4.592 0 1 CJAF CCC[C@H](C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524563 OPWYBHSISHVDBA-DJJJIMSYSA-N 286.415 4.726 0 1 CJAF CC[C@@H](C)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587956741 VUBNMJSXNSAFPV-SSDOTTSWSA-N 274.311 4.688 0 1 CJAF C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)(C)C)cc21 95556181 NNOHGGBPJHNYNA-UHFFFAOYSA-N 291.394 4.636 0 1 CJAF c1ccc(CCn2c(-c3ccccc3)cc3c2CCC3)cc1 1772580085 WABBFVNCYVEESP-UHFFFAOYSA-N 287.406 4.887 0 1 CJAF COc1ccc(-c2cc(N)cc(-c3ccccc3)c2)cc1 103285294 YWOUYKPCDFEWSO-UHFFFAOYSA-N 275.351 4.611 0 1 CJAF CCCCCC[C@H](C)C[C@H](C)C[C@@H](C)C(=O)OC 141688052 PDHMVWMANYCHBJ-SOUVJXGZSA-N 256.430 4.818 0 1 CJAF Cc1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c1 587098601 UXYSVCGLPLDYQY-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF CC[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524670 LUPREGUZPKSNGE-YWZLYKJASA-N 298.426 4.870 0 1 CJAF CCCCC[C@@H](C)NCc1coc(-c2ccc(F)cc2)n1 72142615 BBXWLMBHGZBKNM-CYBMUJFWSA-N 290.382 4.539 0 1 CJAF CC(C)(C)C1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2 100833333 ZPNRSRRALAAVRY-STQMWFEESA-N 292.426 4.839 0 1 CJAF CC1=Cc2nc3cccc4c3c(c2CC1)-c1ccccc1C4=O 587207504 LYEFABUEJFCWBQ-UHFFFAOYSA-N 297.357 4.796 0 1 CJAF CCC(C)(C)[C@H]1CCc2nc3cccc4c3c(c2C1)CC4 587214603 CGDXWYQZLLSMJQ-AWEZNQCLSA-N 279.427 4.875 0 1 CJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC[C@@H](C)C[C@H]2C)N1 962962809 YPECQQIOFOFGCX-RDNQGFKOSA-N 296.458 4.744 0 1 CJAF Clc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1004138 AZSPIZAAVSYQRM-UHFFFAOYSA-N 296.713 4.803 0 1 CJAF CC[C@@H]1Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21 13983368 VIDLZOFQQMUWMT-HNNXBMFYSA-N 284.355 4.534 0 1 CJAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2c2ccccc2)N3C)cc1 27194428 YJWQTICONBXOHT-ANULTFPQSA-N 291.438 4.729 0 1 CJAF CCCCO[C@@H](Cn1ccnc1)c1cccc2ccccc12 27850223 VDCYFCPOIAUQDP-IBGZPJMESA-N 294.398 4.594 0 1 CJAF CC[C@]1(CC(=O)O)CCCc2c1[nH]c1c(C(C)C)cccc21 39202919 DZEJINUDHGEWIN-LJQANCHMSA-N 299.414 4.750 0 1 CJAF CCCCC[C@H](O)CCCCCCc1ccc(O)c(C)n1 84614793 CNMGUUSUCOHURV-KRWDZBQOSA-N 293.451 4.530 0 1 CJAF Cc1cc(C)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc2c1 587152117 KNVCFSQUQFEJHC-CHWSQXEVSA-N 298.336 4.729 0 1 CJAF Cc1c(-c2c[nH]c3ccccc23)nc2cccc3c2c1CC3 587212183 PQBQYTKDFDIMSC-UHFFFAOYSA-N 284.362 4.790 0 1 CJAF CC/C(=C/c1nc2ccc(F)cc2[nH]1)c1ccc(C)cc1 587968462 SYTDOLKCFADIAV-RAXLEYEMSA-N 280.346 4.961 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3c(Cl)ccnc3[nH]2)C1 587970144 ZRKUBUJWSSFSNJ-NXEZZACHSA-N 277.799 4.541 0 1 CJAF O/N=c1\cc(-c2cc3ccccc3s2)oc2ccccc12 1772622743 USDRKOZBSMDYQZ-QGOAFFKASA-N 293.347 4.604 0 1 CJAF C[C@@]12CCC[C@@H]1[C@@H]1C(=O)C[C@H]3CCCC[C@]3(C)[C@H]1CC2 2356597205 YNUYWCOVJOACSH-BXCFQTICSA-N 274.448 4.988 0 1 CJAF CCC(CC)c1nc2cc(Cl)c(Cl)cc2n1C 28890018 GGYHAXCVGARTNB-UHFFFAOYSA-N 271.191 4.784 0 1 CJAF CCCCC/C=C\C/C=C\C/C=C\CCC(=O)O 111466959 SBIXFICRPNNLIR-QNEBEIHSSA-N 250.382 4.880 0 1 CJAF CC(C)=CCC/C(C)=C/Cc1c(C)cc(O)cc1O 222504217 WEZDASZHHAEVIG-MDWZMJQESA-N 260.377 4.641 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cc(Br)cc(C)c2[nH]1 586886729 CVYSDNPEFLPPSD-IINYFYTJSA-N 293.208 4.537 0 1 CJAF c1ccc(-c2nc3cccnc3c3c2Cc2ccccc2-3)cc1 653739232 GXBIMBTUMKMQJQ-UHFFFAOYSA-N 294.357 4.868 0 1 CJAF Cc1ccc2[nH]cc(CCn3ccc4ccccc43)c2c1 34457068 MIMDMHGBUSKMBM-UHFFFAOYSA-N 274.367 4.674 0 1 CJAF CC(C)CCC(=O)c1coc2ccc(Cl)cc12 587276448 PNOAZYHXVBHIFG-UHFFFAOYSA-N 250.725 4.705 0 1 CJAF CCCc1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12 587631684 HUCVRMJKEHREGP-UHFFFAOYSA-N 288.753 4.975 0 1 CJAF Fc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1 587969212 ZQTKRURCNYCTFP-UHFFFAOYSA-N 282.362 4.542 0 1 CJAF C[C@@H]1CCC[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587526142 RBRYDLRAOQLZLL-MUKKUYKPSA-N 298.426 4.726 0 1 CJAF Cc1cc(F)c2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2c1 587968979 KFOKZFKTKCQUKD-VXGBXAGGSA-N 274.383 4.940 0 1 CJAF Cc1ccccc1CN1C=CC(=C([O])c2ccccc2)C=C1 2356859616 UBGLLHHXILXUQU-UHFFFAOYSA-N 288.370 4.680 0 1 CJAF CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 36378811 JSYBUZRMXKJJQT-XBXARRHUSA-N 260.377 4.606 0 1 CJAF Cc1ccc(-c2ccc(Cl)cc2[C@@H]2CCNC2)cc1C 96175958 KKZGJYKQPRGNLC-OAHLLOKOSA-N 285.818 4.701 0 1 CJAF CC[C@@]1(C)CC[C@H]2[C@@]3(C)CC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)O1 238732816 YNIAIVMKHRKABI-BHHKEHIISA-N 292.463 4.756 0 1 CJAF CC(C)=CCC[C@@H](C)CCOC(=O)Cc1ccc(C)cc1 299819610 ATRHMYBTXURSMN-MRXNPFEDSA-N 288.431 4.853 0 1 CJAF Cc1ccc(-c2nc(-c3nc4cccc(C)c4[nH]3)cs2)o1 587016530 MPZXZTFBZNPXEK-UHFFFAOYSA-N 295.367 4.563 0 1 CJAF O=C(O)c1cccc2c(-c3ccccc3F)c(C3CC3)[nH]c12 587638278 VRKAPRXCVKXNJR-UHFFFAOYSA-N 295.313 4.550 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)c3ccncc3)c2c1 587644511 YKFLQOJEMMNDFT-GFCCVEGCSA-N 292.382 4.616 0 1 CJAF COc1cccc([C@@H](C)Cc2nc3cc(C)c(C)cc3[nH]2)c1 587932366 TXMSONODTNLRIH-AWEZNQCLSA-N 294.398 4.535 0 1 CJAF C[C@]12CCc3cc(CCc4ccccc4)cc(O)c3[C@H]1C2 1857632415 JUIJQJGLNHJBEB-YLJYHZDGSA-N 278.395 4.617 0 1 CJAF CCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)C(=CC(=O)OC)O1 2356656882 NIWUPBNMEUWSLD-DAYGRLMNSA-N 296.451 4.855 0 1 CJAF CC/C(=C\c1cc(O)cc(O)c1)c1ccc(Cl)cc1 40406842 IDNWAVYPSUMAQZ-KPKJPENVSA-N 274.747 4.702 0 1 CJAF Cc1cc(=O)oc2c1ccc1occ(-c3ccccc3)c12 45384791 KPPQMQHYVGEECE-UHFFFAOYSA-N 276.291 4.515 0 1 CJAF Cc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 49088073 JEEWJQADOHWWFT-HYVNUMGLSA-N 289.419 4.544 0 1 CJAF Cc1cccc(-c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C)c1 61943047 OCAZOEMBQJUTFQ-APWZRJJASA-N 263.384 4.526 0 1 CJAF CC(C)c1ccc(NCc2coc(-c3ccco3)n2)cc1 72182674 HZKZSOZTXGYTMZ-UHFFFAOYSA-N 282.343 4.670 0 1 CJAF COC(=O)CCCCCCCCCc1ccccc1 141878822 ITIIGCZVLUSYJQ-UHFFFAOYSA-N 262.393 4.523 0 1 CJAF biogenic,in-vitro Oc1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587026955 KYEAABWNCBJYKS-UHFFFAOYSA-N 292.363 4.664 0 1 CJAF Nc1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12 587627821 DBZUAJTZZGMIRM-UHFFFAOYSA-N 295.144 4.863 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(F)cc(F)c3[nH]2)C1 587968343 ALEQHHQOLQDXAH-NXEZZACHSA-N 278.346 4.771 0 1 CJAF CC1=C[C@H](C)C[C@H]([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)C1 963099504 HOHMLVDRYBGDSM-SJVNDZIOSA-N 299.433 4.880 0 1 CJAF Brc1ccc2c(c1)Cc1ccccc1S2 13606090 YYNRXAVNKLETAN-UHFFFAOYSA-N 277.186 4.505 0 1 CJAF c1ccc(CCN2CCC[C@H]3C[C@@H]2c2ccccc23)cc1 27523492 KPDKETKEYKTLNN-FXAWDEMLSA-N 277.411 4.554 0 1 CJAF CC(C)c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144700201 KQBRMTMGQNAJTQ-INIZCTEOSA-N 292.300 4.589 0 1 CJAF C=Cc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)cc1 586881396 LGTHITPNBKNRFJ-UHFFFAOYSA-N 268.747 4.835 0 1 CJAF CC(C)[C@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522608 GCCLGBAARMVIBC-YLJYHZDGSA-N 298.426 4.726 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CC[C@@H](C1CC1)C2 963235507 WSWJEKFURAWSNU-XFQXTVEOSA-N 283.459 4.749 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(CO)C3 2356522406 GNBQIHXGKWONGA-XDKCKUNGSA-N 288.475 4.638 0 1 CJAF Cc1ccc(C(c2ccc(F)cc2)c2ccc(C)o2)o1 59285060 AGXPKCHEHYDYAH-UHFFFAOYSA-N 270.303 4.809 0 1 CJAF CC(C)=CN1C[C@H](C)n2c(=S)[nH]c3cccc(c32)[C@H]1C 101639690 XLUXXRVHXPINFE-NWDGAFQWSA-N 287.432 4.560 0 1 CJAF COc1cc(C)c(OC)c2c1[C@@H](C)CC[C@@H]2C(C)C 238736072 UXPSLKYAVWSGNL-WCQYABFASA-N 262.393 4.649 0 1 CJAF Cc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1C 586892911 YFLGKMSKFGBRDC-OXJNMPFZSA-N 288.394 4.551 0 1 CJAF c1ccc(NCc2cscc2CNc2ccccc2)cc1 1857581617 MLSUXISEDCQLSD-UHFFFAOYSA-N 294.423 4.972 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)O)C=C3CC[C@@H]12 2356625556 PXYGDTSYXNAVPM-JTDSTZFVSA-N 288.431 4.960 0 1 CJAF C(=C/c1nccc2[nH]nc(-c3ccccc3)c12)\c1ccccc1 74388753 HJDISPOLMNQOOC-VAWYXSNFSA-N 297.361 4.795 0 3 CJAF CCCCC[C@H]1[C@H](CC)C[C@@H](CC)[C@@H]2CCCN12 15205403 CWJWDXLGJFRHSV-NCOADZHNSA-N 251.458 4.856 0 1 CJAF Cc1cc(O)ccc1[C@@H](C)[C@H](C)c1ccc(O)cc1C 27887032 DDONOQVIWKZBJN-KBPBESRZSA-N 270.372 4.622 0 1 CJAF CCCOCCCOc1ccc(Oc2ccccc2)cc1 103184545 LVHZXDFAVDDALO-UHFFFAOYSA-N 286.371 4.674 0 1 CJAF CC[C@@H](O)/C=C\C=C/C/C=C\CCCCCCCC(=O)O 238759889 ILSZLGCGBGSHFR-YFVFYROZSA-N 294.435 4.631 0 1 CJAF CC(C)CC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522540 IWQJQCSTFWLJBR-IBGZPJMESA-N 286.415 4.726 0 1 CJAF CC/C(=C/c1nc2ccc(O)cc2[nH]1)c1ccc(C)cc1 587968042 SHDCQZAXCMKECR-RAXLEYEMSA-N 278.355 4.528 0 1 CJAF c1ccc(CCCC[C@H]2COc3ccccc3C2)cc1 1772624958 ILAIWDDFVJARIL-QGZVFWFLSA-N 266.384 4.651 0 1 CJAF Cc1cc2c([nH]c3cc(O)ccc32)c2c1OC(C)(C)C=C2 15257187 RIEXGJSQJLHVLX-UHFFFAOYSA-N 279.339 4.519 0 1 CJAF endogenous,in-man CCOc1cc(-c2ccccc2)nc2cccc(CC)c12 26723295 QBMFMDHKEAMGPE-UHFFFAOYSA-N 277.367 4.863 0 1 CJAF Cc1[nH]cnc1[C@@H]1[C@@H](c2cc(Cl)cc(Cl)c2)C1(C)C 29477033 UFTZQKIGHIEBIS-OLZOCXBDSA-N 295.213 4.932 0 1 CJAF Cc1c(-c2ccc(F)cc2O)[nH]c2cc(Cl)c(F)cc12 587628958 CDFOKJNEQUJUEW-UHFFFAOYSA-N 293.700 4.781 0 1 CJAF CC1(C)CCC(Cc2nc3ccc(F)c(F)c3[nH]2)CC1 587964123 YXVAVBIUBDOYRE-UHFFFAOYSA-N 278.346 4.600 0 1 CJAF CC1CCN(CCCCCOc2ccc(Cl)cc2)CC1 653785924 OZPNEALQKHYBAJ-UHFFFAOYSA-N 295.854 4.621 0 1 CJAF c1cc(-c2cnn3cc(C4CCCCC4)cnc23)cs1 26953 RHPUWFUSVUHZNE-UHFFFAOYSA-N 283.400 4.506 0 1 CJAF O=C1CCCCC/C=C/CCCCCCCCO1 3978627 NVIPUOMWGQAOIT-DUXPYHPUSA-N 252.398 4.781 0 1 CJAF biogenic,in-vitro CN1CCc2cc(Cl)ccc2Oc2c(Cl)cccc21 26392304 AGEFIVJYMJBJDS-UHFFFAOYSA-N 294.181 4.778 0 1 CJAF CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@H]2/C=C/Cl 58621597 TUWFHUVJRFWFJU-MQKINNMXSA-N 296.241 4.659 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cccc(F)c2[nH]1 586903362 JQFRSOFNLLKFPM-UHFFFAOYSA-N 280.302 4.678 0 1 CJAF C[C@@H]1CCCC[C@@H]1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526098 QXTXAAQQHNLPKV-FRIZHTMISA-N 298.426 4.726 0 1 CJAF CC[C@@H](C)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587955401 ISTDZEFYLXOWJB-ZCFIWIBFSA-N 276.689 4.749 0 1 CJAF CCC=CCC(C)=CCc1nc(O)c(C)c(O)c1CCC 2356659437 CYTLCZVDDYEJPL-UHFFFAOYSA-N 289.419 4.599 0 1 CJAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)O 2356666555 BZXZFDKIRZBJEP-HOTGVXAUSA-N 294.435 4.753 0 1 CJAF CCCCN[C]1C2=C(CC(C)(C)C=C2)Nc2ccccc21 2356834959 XZLSZFUOOAYFCX-UHFFFAOYSA-N 281.423 4.622 0 1 CJAF C1=C(c2cccc(-c3ccccc3)c2)CCN(C2CC2)C1 13605853 BWBUNKGHGRHHFP-UHFFFAOYSA-N 275.395 4.605 0 1 CJAF CCCCCC[C@H]1CN(c2ccccc2Cl)C(=O)O1 49087963 GIFNYHYWVPJWTC-LBPRGKRZSA-N 281.783 4.636 0 1 CJAF C/C(=C/C=C/C(C)=C/C(=O)O)C1=C[C@H]2CC[C@]1(C)C2(C)C 71329388 RGIRSBOJHNWSGM-RJZLKRBASA-N 286.415 4.902 0 1 CJAF c1cc(-c2cc3c4c(cccc4n2)CC3)cc(-n2cccc2)c1 587211871 XZQLNKZTLLKUIG-UHFFFAOYSA-N 296.373 4.791 0 1 CJAF c1cc2c3c(c4c(nc3c1)-c1c([nH]c3ccccc13)CC4)CC2 587213181 YPCCINKNTPKGMM-UHFFFAOYSA-N 296.373 4.580 0 1 CJAF Cc1ccccc1[C@H]1C[C@@H]1c1cc2c3c(cccc3n1)CC2 587214117 OWCYYZADWHQNBG-MSOLQXFVSA-N 285.390 4.913 0 1 CJAF Cc1[nH]c2cccc(F)c2c1-c1cc(Cl)cnc1Cl 587633359 BGFBKCNMFRZEAW-UHFFFAOYSA-N 295.144 4.984 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(F)cc2[nH]1 587951964 KPNNTVYGNUJWSQ-GHJWDPDVSA-N 290.382 4.748 0 1 CJAF Cc1ccccc1[C@H]1O[C@@H](C)Cn2c1c(C)c1ccccc12 653822646 LNHFCERFVFLWJQ-VBKZILBWSA-N 291.394 4.766 0 1 CJAF Clc1ccc2c(c1)C[C@H](CCCc1ccccc1)CO2 1772638413 SCRMLOGQYDEAKS-HNNXBMFYSA-N 286.802 4.914 0 1 CJAF Cc1cc(O)cc(O)c1[C@@H]1C[C@H](C)CC=C1C(C)C 2356313741 WPYLIXAGEFXBGL-IAQYHMDHSA-N 260.377 4.502 0 1 CJAF CCCCC[C@@H]1CCCc2c1[nH]c1ccccc1c2=O 3894174 BLBSNYYRLAWWDS-CYBMUJFWSA-N 269.388 4.528 0 1 CJAF CN1CCCC[C@H]1CCN(c1ccccc1)c1ccccc1 43197401 QSTKQWKOXHPARV-SFHVURJKSA-N 294.442 4.699 0 1 CJAF c1ccc2oc(-c3cc4c5c(cccc5n3)CC4)cc2c1 587216242 XDFBWXTUJBKTQS-UHFFFAOYSA-N 271.319 4.747 0 1 CJAF CC(=C1CCCC1(C)C)[C@@H]1CC[C@H]2C(=O)OC[C@H]2C1(C)C 2356595278 AFVRXSWEFLLPCS-VNQPRFMTSA-N 290.447 4.738 0 1 CJAF CCCC1(C(=O)Nc2ccccc2S)CCCCC1 13813315 GIBQUYMCEXFBRU-UHFFFAOYSA-N 277.433 4.664 0 1 CJAF CC/C=C\C/C=C\C/C=C/CCCCCC[C@H](O)C(=O)O 14494689 JQXGCBKGIBTCHY-SSEZVGHKSA-N 294.435 4.631 0 1 CJAF endogenous,in-man CN(C)CC1(c2ccc3ccccc3c2)CCCCC1 66098913 SWBCLQGKCJMOJJ-UHFFFAOYSA-N 267.416 4.603 0 1 CJAF Fc1ccc2c(c1)Sc1cnc3ccccc3c1N2 98083112 RDFZXRBCOVMFPQ-UHFFFAOYSA-N 268.316 4.582 0 1 CJAF CCCCNCCSC(c1ccccc1)c1ccccc1 103246755 OQYIBJBEMZBPHB-UHFFFAOYSA-N 299.483 4.899 0 1 CJAF CCCCNc1nc(Nc2ccccc2)c2ccccc2n1 169337350 UCGRBOYHTXXVKX-UHFFFAOYSA-N 292.386 4.585 0 1 CJAF Cc1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2cc1C 586886169 FFNDSMGHMFWXAN-UZLBHIALSA-N 288.394 4.551 0 1 CJAF CC(C)=CCC/C(C)=C/Cn1cc(-c2ccccc2)nn1 1857655972 YIASLOFBMRDWSK-FOWTUZBSSA-N 281.403 4.638 0 1 CJAF Cc1cccc([C@H]2c3ccccc3[C@@H]3[C@H]2CCCN3C)c1 27442817 NYFHBHZWUCUADD-SLFFLAALSA-N 277.411 4.523 0 1 CJAF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(CO)cc1 27518501 BEZZZIOOOGRIJO-RBUKOAKNSA-N 284.399 4.572 0 1 CJAF CCc1cc2c(s1)CN(CC)C[C@H]2c1ccc(C)cc1 38157539 BREFLLKTEFJVOH-KRWDZBQOSA-N 285.456 4.586 0 1 CJAF CC(C)=CCC/C(C)=C/COc1cccc2ccc(=O)oc12 84732230 FEBYMJQGTOFZFS-NTCAYCPXSA-N 298.382 4.865 0 1 CJAF CC(C)C1=C[C@@H]2C=C[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 238773123 JTAXUBKTCAOMTN-VYJAJWGXSA-N 288.475 4.970 0 1 CJAF CC(=O)O[C@H]1C=CC(C)(C)CC=C(C)CCC=C1C 253669942 XPXNFGPYKOTDBB-INIZCTEOSA-N 262.393 4.577 0 1 CJAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586912743 PBQNEKLZUKFTFO-BBRMVZONSA-N 286.419 4.533 0 1 CJAF CC(C)Cc1c(C(C)(C)C)nc2cccc3c2c1CC3 587214891 WSLIKBDQTOGZBW-UHFFFAOYSA-N 267.416 4.829 0 1 CJAF COc1c(-c2cccc(Cl)c2F)[nH]c2cc(F)ccc12 587634663 OJMOYGRPLIORCY-UHFFFAOYSA-N 293.700 4.775 0 1 CJAF CCOC(=O)[C@]12CC(C)=C(C)C[C@H]1CCCc1ccccc12 6040985 ZXQVMOSXILCBRL-YLJYHZDGSA-N 298.426 4.570 0 1 CJAF CCCCCCOc1ccccc1-c1nc2ncccc2[nH]1 13827107 ZQDVZUHICYDCIR-UHFFFAOYSA-N 295.386 4.584 0 1 CJAF CC(=O)O[C@@H]1/C=C/C(C)(C)C/C=C(/C)CC/C=C\1C 34520280 XPXNFGPYKOTDBB-VLXQUVNISA-N 262.393 4.577 0 1 CJAF CC(C)c1ccc2oc(C3CCCCC3)cc(=O)c2c1 58591690 XMAURDFMOJSBPT-UHFFFAOYSA-N 270.372 4.964 0 1 CJAF O=C(O)CCC/C=C/CCCCC[C@@H]1C=CCC1 238779530 PHYNYMPVHVOTAN-TXTHVTMNSA-N 250.382 4.714 0 1 CJAF COc1ccc2ccc(-c3cc4ccccc4[nH]3)cc2c1 1857646540 ASNKWZCYEPJJRQ-UHFFFAOYSA-N 273.335 4.997 0 1 CJAF CCCCCC=CCC=CCC=CCCC(=O)O 2356404617 SBIXFICRPNNLIR-UHFFFAOYSA-N 250.382 4.880 0 1 CJAF CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21 29399385 PPGNMFUMZSAZCW-BVTSRZRCSA-N 294.394 4.940 0 1 CJAF C[C@H](NC1=NCCCCC1)c1ccc(-c2ccccc2)cc1 39369492 GWZUAWGPMMXZQG-INIZCTEOSA-N 292.426 4.977 0 1 CJAF CCCCC/C=C/C/C=C\C/C=C\CCC(=O)O 111466963 SBIXFICRPNNLIR-SAAUORLLSA-N 250.382 4.880 0 1 CJAF CCN(CC)CCOc1ccccc1CCCC(C)(C)C 169330809 VGRKFAUWROKIBJ-UHFFFAOYSA-N 291.479 4.776 0 1 CJAF COc1ccc(-c2coc3cc(O)ccc3c2=S)cc1 299852009 LYCIAOUQTUWYCR-UHFFFAOYSA-N 284.336 4.543 0 1 CJAF C1=C(c2nc3cccc(OCc4ccccc4)c3[nH]2)CCC1 586884951 RTCOVWJBWHXHDD-UHFFFAOYSA-N 290.366 4.709 0 1 CJAF Cc1c(-c2ccnc(Cl)c2)[nH]c2ccc(F)c(Cl)c12 587628767 PFDHXQYGMQQTJP-UHFFFAOYSA-N 295.144 4.984 0 1 CJAF CC=Cc1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2 2356558637 GXJSAHXNLJFDPO-KZULUSFZSA-N 266.340 4.663 0 1 CJAF C=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21 13738224 KSKCVJKDKBWMJB-UHFFFAOYSA-N 299.417 4.864 0 1 CJAF O=C(O)c1ccc(/C=C/c2ccc3cccccc2-3)cc1 26836239 NQTCFJMUTPBQKW-RMKNXTFCSA-N 274.319 4.660 0 1 CJAF CCC[C@]1(C2=CCc3ccccc32)Cc2ccccc2[C@H]1O 45300770 YYGSNYIVZOJBJG-NHCUHLMSSA-N 290.406 4.702 0 1 CJAF CCc1ccc(-c2cc(NC3CCC(C)CC3)ncn2)cc1 82161511 DIDXNHLZGKLDBR-UHFFFAOYSA-N 295.430 4.697 0 1 CJAF CC[C@H](C)CCC/C=C\[C@H](C)[C@H](O)CCCCCC(=O)O 85843895 JDRSUMSNQYUZNP-GVUZBOBSSA-N 298.467 4.791 0 1 CJAF CCc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586883049 FUZCDLNFMGYNBE-XMDUPGNXSA-N 280.415 4.593 0 1 CJAF CC(C)(C)c1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1 587252330 YDQMKFMUBNDLLR-WDZFZDKYSA-N 291.398 4.613 0 1 CJAF CCC[C@H](c1nc2cc(Cl)nc(Cl)c2[nH]1)C(C)C 587956029 YCCHWVBYVWXTED-QMMMGPOBSA-N 286.206 4.804 0 1 CJAF Clc1cc2nc(CC3CCCCCC3)[nH]c2c(Cl)n1 587961805 XKVNXHNWNCTFAY-UHFFFAOYSA-N 298.217 4.778 0 1 CJAF O=C(O)C=CC=CCCCCCCCCCCCCCO 2356506858 LSFQETKRPYYPIB-UHFFFAOYSA-N 296.451 4.857 0 1 CJAF CCCCc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12 13492971 GKGBCENYMVXALT-UHFFFAOYSA-N 285.778 4.621 0 1 CJAF CCc1cccc(-c2ccoc2C2=CN3CCC2CC3)c1 13766645 AKMDZGUFAAEGFX-UHFFFAOYSA-N 279.383 4.576 0 1 CJAF c1ccc(CCC[C@H]2CCC[C@@H](c3ccccc3)N2)cc1 40847758 HLPHKGQISVOFKQ-PMACEKPBSA-N 279.427 4.893 0 1 CJAF CC(=O)n1ccc2cc(-c3cncc4ccccc34)ccc21 169348887 PCCKMWMFPXCDPG-UHFFFAOYSA-N 286.334 4.517 0 1 CJAF CCc1cc2c(cc1O)OC1=C(CC[C@@H](C)C1)C2(C)C 299830751 OCUXWFGPRPQPMZ-LLVKDONJSA-N 272.388 4.699 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3cc(OC)ccc3[nH]2)cc1 586880133 CQXDTQSTDVWTPS-UHFFFAOYSA-N 294.398 4.926 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2ccc(Br)c(C)c2[nH]1 586887677 HBUUNTGUKXWHNI-YMTOWFKASA-N 293.208 4.537 0 1 CJAF Cc1cc(F)c2[nH]c(CSCc3ccsc3)nc2c1 587027429 QUMUIXUOVXOTLJ-UHFFFAOYSA-N 292.404 4.505 0 1 CJAF CC[C@H](C)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587955400 ISTDZEFYLXOWJB-LURJTMIESA-N 276.689 4.749 0 1 CJAF C/C(=C/c1nc2c(C)nc(C)cc2[nH]1)C1CCCCC1 587968884 VMKLCVPXBNDWDA-LUAWRHEFSA-N 269.392 4.558 0 1 CJAF C[C@@H]1CC=C[C@]2(C)[C@@H]1C=C(CCCO)[C@H]1CCCC[C@H]12 2356364010 ONCDYLRBXSMSDK-SJQORLFUSA-N 274.448 4.724 0 1 CJAF N[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21 29321818 HYOPCKMCZXIRJW-BBRMVZONSA-N 291.316 4.631 0 1 CJAF CCc1cccc(Nc2nc(-c3ccncc3)cs2)c1 45253418 JYERGJYQBSCYBA-UHFFFAOYSA-N 281.384 4.511 0 1 CJAF CN(C)C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1cccc2ccccc12 100966599 OGDCBGGLUZRVAG-XAMWDVODSA-N 279.427 4.531 0 1 CJAF CCCCOc1ccc(C(=O)c2coc3ccccc23)cc1 404293195 MDTCGMGRUKFGLJ-UHFFFAOYSA-N 294.350 4.843 0 1 CJAF c1ccc(-c2cccc3c2[C@@H](C2CCCC2)NCC3)cc1 962670498 RMINBEZMXTULEK-HXUWFJFHSA-N 277.411 4.731 0 1 CJAF Cc1cc(O)cc(O)c1[C@@H]1C[C@@H](C)CC=C1C(C)C 2356313743 WPYLIXAGEFXBGL-XHDPSFHLSA-N 260.377 4.502 0 1 CJAF CCCC[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1 45286943 KYXGPCJSDDMHFM-INIZCTEOSA-N 270.372 4.614 0 1 CJAF CN(C)C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc2ccccc2c1 100870910 NWCPOGFPLUASJD-IJXRJRJASA-N 279.427 4.531 0 1 CJAF Cc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1C 587160808 HBSBTSLRBGTJBG-GJZGRUSLSA-N 280.346 4.590 0 1 CJAF Cc1ccccc1-c1nccc2c1[nH]c1ccccc12 1772573324 XUEVJYCRSUMYMN-UHFFFAOYSA-N 258.324 4.692 0 1 CJAF C[C@]12CC[C@H](F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356308846 DKYZAPZHDVDDSJ-FMKNUBLKSA-N 294.454 4.728 0 1 CJAF C[C@@H]1CC=C[C@]2(C)[C@@H]1C=C(CCCO)[C@@H]1CCCC[C@@H]12 2356364011 ONCDYLRBXSMSDK-WRNCNIFXSA-N 274.448 4.724 0 1 CJAF CCCCCC=C[C@@H](O)CCCCCC[C@@H]1CCC(=O)O1 2356560255 RAXOXVFTKUDLED-IAGOWNOFSA-N 296.451 4.530 0 1 CJAF CC(=C1CCCC1(C)C)[C@@H]1CC[C@H]2C(=O)OC[C@@H]2C1(C)C 2356595277 AFVRXSWEFLLPCS-KBMXLJTQSA-N 290.447 4.738 0 1 CJAF CC=Cc1ccc2oc(-c3ccc(O)cc3O)cc2c1 2356676392 SDWZWUUOXFFJSA-UHFFFAOYSA-N 266.296 4.544 0 1 CJAF Cc1ccccc1CN1C=C[C](Cc2ccccc2)C=C1 2356819417 ZUKMHHGTTOFYOB-UHFFFAOYSA-N 274.387 4.655 0 1 CJAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C)[C@H]1CCC2=O 28526417 RJWNCDOWHNLVPF-GZXFCSGKSA-N 272.432 4.764 0 1 CJAF CC(C)/C=C\c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 238784387 GTHTULRYFSNGJM-MOXCDBQTSA-N 296.366 4.643 0 1 CJAF Oc1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(Cl)c1 587053319 CFYHHTKZCLYCCU-UHFFFAOYSA-N 294.741 4.742 0 1 CJAF Cc1ccc(F)c(C(=O)c2coc3ccccc23)c1Cl 587280906 HTQVRYKYUFSGDD-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF Cc1ccc(C)c(Cc2nc3cc(Cl)cc(F)c3[nH]2)c1 587959248 OKUGSYLNXLWNNS-UHFFFAOYSA-N 288.753 4.563 0 1 CJAF CC/C(=C/c1nc2cncc(C)c2[nH]1)c1ccc(C)cc1 587966620 JRPXIPSJXFWZKY-ZROIWOOFSA-N 277.371 4.525 0 1 CJAF CCCCN1CCC2(CCCCc3ccccc32)CC1 1554626 URYCGLSVFFVWHP-UHFFFAOYSA-N 271.448 4.547 0 1 CJAF Clc1cccc(-c2cn3c(n2)sc2ccccc23)c1 27307941 VEYHLDMLIAPPHS-UHFFFAOYSA-N 284.771 4.869 0 1 CJAF CCc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1 29555862 HENGBCIKNWALIX-MDZDMXLPSA-N 252.357 4.742 0 1 CJAF CN(C)c1ccc(/C=C/c2c(Cl)cccc2Cl)cn1 299834795 UJBOWVXLKGCKRA-SOFGYWHQSA-N 293.197 4.625 0 1 CJAF Clc1cnc2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586881854 WLZRMQUZMQHMEI-UHFFFAOYSA-N 283.762 4.546 0 1 CJAF CCCc1c(-c2ccccc2)nc2cccc3c2c1CC3 587213204 HHTGBXBEWYCFJN-UHFFFAOYSA-N 273.379 4.953 0 1 CJAF Cc1[nH]c2cc(F)ccc2c1Oc1ccc(F)c(F)c1 587635050 ZDQZFSMYTMAMEV-UHFFFAOYSA-N 277.245 4.686 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CCC(=O)CCO[C@]3(C)CC[C@H]12 2356652374 YEHFGGBRCFRTRK-UKBAYJJMSA-N 292.463 4.757 0 1 CJAF CN(C)CCC1=C/C(=C\c2ccccc2)c2ccccc21 28523988 CXBIAIARFGWDQD-NBVRZTHBSA-N 275.395 4.576 0 1 CJAF COc1cc(Cl)ccc1-c1nc2ccc(Cl)cc2o1 84730794 ASYGOZHJLQQPTP-UHFFFAOYSA-N 294.137 4.810 0 1 CJAF CC1=C[C@H]2CC[C@@H]3[C@](C)(CO)CCC[C@@]3(C)[C@]23CC[C@H]1C3 238739034 TUSCOQSQOOTGAW-BIEDPOGDSA-N 288.475 4.948 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253.389 4.710 0 1 CJAF Cc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1 5931491 OJTSQWGMSXHCRU-UHFFFAOYSA-N 275.307 4.662 0 1 CJAF C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1 40950425 CBPIQQDZRVMUPW-ZHACJKMWSA-N 278.273 4.972 0 1 CJAF COc1ccc(-c2cc(-c3ccccc3Cl)no2)cc1 103198302 ZKIOWNZTNMTYDS-UHFFFAOYSA-N 285.730 4.671 0 1 CJAF Cc1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2c1C 587254226 WXSWAOFDXABUCD-UHFFFAOYSA-N 287.366 4.582 0 1 CJAF Cc1ccsc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530809 HSOKYBJULISRCO-INIZCTEOSA-N 298.407 4.642 0 1 CJAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2c2ccccc2)N3C)cc1 36270826 YJWQTICONBXOHT-MXEMCNAFSA-N 291.438 4.729 0 1 CJAF CN1[C@@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1 45290326 KTRZGLCVCAVBHT-OYRHEFFESA-N 293.454 4.715 0 1 CJAF CCCCCC[P@@](=O)(O)Oc1ccc2ccccc2c1 98208994 UBECMGZHZQOIIW-UHFFFAOYSA-N 292.315 4.984 0 1 CJAF in-vitro CC[C@]1(C)C[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586886266 BKVXCDPGXJGORL-NOZJJQNGSA-N 286.272 4.624 0 1 CJAF Cc1ccc(C)c2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587083953 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CNCC1(c2ccc(-c3ccccc3)cc2)CCCCC1 66075945 FVJRSFJCTCDWPN-UHFFFAOYSA-N 279.427 4.775 0 1 CJAF CC/C=C\CC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523417 IPMHYPRWIFNJPG-ABCZVMIZSA-N 284.399 4.646 0 1 CJAF CCCC/C=C\c1nc2cc(Br)cc(F)c2[nH]1 587964868 DLDQJCIUUHCQPL-WAYWQWQTSA-N 297.171 4.668 0 1 CJAF CCCC/C=C/c1nc2cccc(Br)c2[nH]1 587966604 WWFBKLNNCBLFQW-WEVVVXLNSA-N 279.181 4.529 0 1 CJAF CCC=CCC=CCCC=CC=CC(=O)N[C@@H](C)CC 2356680993 ASRZUUIQEMYXLQ-KRWDZBQOSA-N 275.436 4.706 0 1 CJAF c1ccc2nc(COc3cccc4ccccc34)ccc2c1 1483283 NZLDBNPKNBCGEN-UHFFFAOYSA-N 285.346 4.967 0 1 CJAF Fc1ccc2[nH]c(-c3cccc(Br)c3)cc2c1 1518167 VMKIMECXRWNNHB-UHFFFAOYSA-N 290.135 4.737 0 1 CJAF CCCC[C@@H]1Cc2ccccc2-c2nc3ccccc3n21 5596656 NAWHTNIQMXZZIH-OAHLLOKOSA-N 276.383 4.991 0 1 CJAF Cc1cc(O)c(Cl)c2oc3c(Cl)c(O)cc(C)c3c12 13484947 XAEQOQCUQRNFJV-UHFFFAOYSA-N 297.137 4.921 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586886554 CLZSMEHXPNQQCN-AMIZOPFISA-N 269.175 4.773 0 1 CJAF CCC[C@H]1OC(=O)[C@@H]1CCCCc1ccc2ccccc2c1 1857586063 ZOLASADGOOSOHW-RTBURBONSA-N 296.410 4.894 0 1 CJAF CSc1ccccc1[C@H]1CN2CCC[C@H]2c2ccccc21 58677995 UJOZKCHRUXUTNB-ROUUACIJSA-N 295.451 4.691 0 1 CJAF Cc1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2c1 587084638 FAMOFPDSIOOXBG-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF Cc1[nH]c2cc(F)ccc2c1-c1ccccc1Cl 587633081 QSGMIDUIXRFEAQ-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF CC[C@H]1c2ccccc2[C@@H]2CC[C@H]1N2c1ccccc1 95566592 PLCRLFLIEVLCIB-IPELMVKDSA-N 263.384 4.904 0 3 CJAF CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 13779204 IKICLORDJDWQQL-UHFFFAOYSA-N 274.404 4.637 0 1 CJAF CC[C@H](O)/C=C/C=C\C/C=C\CCCCCCCC(=O)O 14494726 ILSZLGCGBGSHFR-INJZZNTLSA-N 294.435 4.631 0 1 CJAF endogenous,in-man Cc1cc([C@H]2[C@@H](c3ccccc3)C[C@@H]3CC[C@H]2S3)on1 66111801 FXYSWUQDXHEYNK-XOSAIJSUSA-N 285.412 4.518 0 1 CJAF CC[C@@H]1OCCC[C@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586909321 DSSJODQXTJECEB-SKDRFNHKSA-N 299.201 4.542 0 1 CJAF CSc1ccc(Cc2ccc3ccccc3c2O)cc1 27206676 HKPPQEBAMBNZNG-UHFFFAOYSA-N 280.392 4.858 0 1 CJAF COc1ccc2c(c1)O[C@](C)(CCC=C(C)C)C=C2 27548224 ILUXDLXBGSJDOL-QGZVFWFLSA-N 258.361 4.606 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)[C@@H]1C 96086677 BHRUCLDHUXEJQR-PHVPSJSMSA-N 288.475 4.968 0 1 CJAF in-vitro Clc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587209072 IJSMSEKAVJVHDT-UHFFFAOYSA-N 265.743 4.654 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)c3cccnc3)c2c1 587644556 ZSQVMKRYBRWJCH-GFCCVEGCSA-N 292.382 4.616 0 1 CJAF CCC[C@@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(C)C 587955884 VTELWKIEKFJRNR-SSDOTTSWSA-N 288.288 4.659 0 1 CJAF C/C(=C\c1nc2cccc(C)c2[nH]1)C1CCCCC1 587966660 DHFQJVYZZLGNMM-ACCUITESSA-N 254.377 4.855 0 1 CJAF COc1cc2nc(/C=C(/C)C3CCCCC3)[nH]c2cc1F 587969153 VNLSYKCGZJGNNN-FLIBITNWSA-N 288.366 4.694 0 1 CJAF CCc1cc2c(C(C)C)cc(=O)oc2c2c(C)coc12 1857643937 RYVPHCRSCNUVKF-UHFFFAOYSA-N 270.328 4.533 0 1 CJAF CC(C)C[C@@H](C)NCc1coc(-c2ccccc2Cl)n1 72101664 YCHFHHZPTUEDNK-GFCCVEGCSA-N 292.810 4.519 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2cc(Cl)cnc2[nH]1 586883155 HHMBLFQHDMXAGX-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586912750 PBQNEKLZUKFTFO-XJKSGUPXSA-N 286.419 4.533 0 1 CJAF c1cc2c(c(-c3cc4c5c(cccc5n3)CC4)c1)CCCC2 587213628 LLHMGTDGGFRMBK-UHFFFAOYSA-N 285.390 4.879 0 1 CJAF Cc1ccc(F)c(C(=O)c2coc3ccc(Cl)cc23)c1 587278655 QHGBYQYVBYHEDC-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF CC(C)(C)c1ccc2nc(CC3CCCCCC3)[nH]c2n1 587961771 WWYMMIWIEJUFDN-UHFFFAOYSA-N 285.435 4.768 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2c(C)nc(C)cc2[nH]1 587966681 DPRNCNYMWYXHIP-XFXZXTDPSA-N 269.392 4.724 0 1 CJAF CC(C)C1=C2C3=CC=CC[C@H](O)[C@@]3(C)CC[C@@]2(C)CC1 2356700294 GRXHCCJPXLNNEX-UHOSZYNNSA-N 272.432 4.786 0 1 CJAF CCC1=N[C@H](c2ccccc2)c2ccccc2CN1C(C)C 13600278 OCVSQROXQUXJNW-HXUWFJFHSA-N 292.426 4.809 0 1 CJAF CCCCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)O1 49115737 NCAKIOPOAXPXTE-AWEZNQCLSA-N 281.783 4.636 0 1 CJAF c1cncc(Nc2cccc(-c3cccc4[nH]ccc34)c2)c1 66102569 KGVHQERWLLBOGX-UHFFFAOYSA-N 285.350 4.974 0 1 CJAF Clc1ccc([C@@H](c2cccnc2)c2cccs2)cc1 72101397 DTMNXKRUTRULQG-INIZCTEOSA-N 285.799 4.977 0 1 CJAF CC[C@H]1OCCC[C@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 586909285 DSSJODQXTJECEB-BXKDBHETSA-N 299.201 4.542 0 1 CJAF Cc1c(F)ccc2nc(CSCc3ccsc3)[nH]c12 587024853 BXWGICCXPNRVOV-UHFFFAOYSA-N 292.404 4.505 0 1 CJAF CCCc1csc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c1 1857631614 IAZRGLZAEPACPI-QIJZBDPFSA-N 291.504 4.861 0 1 CJAF COCCCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]12 2356416847 HMQRFIYIRHWACN-ZBDIRKKZSA-N 276.464 4.902 0 1 CJAF c1ccc(-c2ccc(S[C@H]3CN4CCC3CC4)cc2)cc1 3797883 QOERRAODVJQNGQ-IBGZPJMESA-N 295.451 4.540 0 1 CJAF CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H](O)[C@H]3[C@H]12 5458111 QQHDEGUZXBOWLH-NHQGGFKJSA-N 290.491 4.882 0 1 CJAF CCc1cc(CCc2nc3ccccc3o2)c(=S)[nH]c1C 13826393 VRKMJGDGFOBMKJ-UHFFFAOYSA-N 298.411 4.541 0 1 CJAF CCSC(=O)N(O)[C@@H](C)c1cc2ccccc2s1 29569801 CWGREEAQEADPFR-VIFPVBQESA-N 281.402 4.527 0 1 CJAF Cc1cc(O)c([C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1C 31333982 RNRHMQWZFJXKLZ-DHSIGJKJSA-N 258.405 4.939 0 1 CJAF in-man Fc1ccc2c(Cc3c[nH]c4cc(F)ccc34)c[nH]c2c1 210914222 IBGKQBDEKQHWGJ-UHFFFAOYSA-N 282.293 4.518 0 1 CJAF CCc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586883048 FUZCDLNFMGYNBE-XLPNERPQSA-N 280.415 4.593 0 1 CJAF CCC=C[C@H](CC)C[C@@]1(C)C[C@@H](CC)C(=CC(=O)OC)O1 2356694698 CQSUOAMXLAIXBZ-DAYGRLMNSA-N 294.435 4.631 0 1 CJAF CCCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)CCC3 2027947 DKTCYIDKDZDTPN-LJQANCHMSA-N 299.414 4.579 0 1 CJAF CCCCC[C@@H]1O[C@H]1C/C=C\C/C=C\CCCCC(=O)O 34961789 TVHXKPMFCYEQTM-ZJJRKHKLSA-N 294.435 4.872 0 1 CJAF Cc1ccc([C@H]2[C@@H](c3ccccc3)C[C@H]3CC[C@@H]2N3C)cc1 36093283 PSPJUVHWZINCFD-CGXNFDGLSA-N 291.438 4.729 0 1 CJAF CCN(c1cccc(C)c1)c1nc(-c2ccncc2)cs1 45253567 KKKGZDFGQOQMMM-UHFFFAOYSA-N 295.411 4.672 0 1 CJAF C[C@H](N)c1ccc(C(F)(F)C(F)(F)c2ccccc2)cc1 60222675 GUQFXSWJXLAKNZ-NSHDSACASA-N 297.295 4.590 0 1 CJAF c1ccc2nc(-c3cc[nH]c4c5ccccc5nc3-4)ccc2c1 100994872 PFOIHCLGPFWLEH-UHFFFAOYSA-N 295.345 4.883 0 1 CJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C=CCCC3 587207903 OJZWXFHFSDFMFQ-UHFFFAOYSA-N 297.357 4.796 0 1 CJAF Cc1cc(F)ccc1C(=O)c1coc2ccc(Cl)cc12 587278145 HIIOPHDNATUGRG-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF CC/C=C\CC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523420 IPMHYPRWIFNJPG-JZIMQPMSSA-N 284.399 4.646 0 1 CJAF Cc1cc(F)c2[nH]c(C(C)(C)c3ccccc3C)nc2c1 587955005 IFKJELMCPDONFG-UHFFFAOYSA-N 282.362 4.645 0 1 CJAF CCCCCC1(CCCCC)CCN(CCCN(C)C)C1 26746135 WCJOPHMYUFELPX-UHFFFAOYSA-N 296.543 4.791 0 1 CJAF Cc1cccc(C)c1-c1ccc(O)c(-c2nc(C)c(C)[nH]2)c1 53684954 AONBZVNILQRRQR-UHFFFAOYSA-N 292.382 4.683 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586888468 JSSZRBQEPLFUFB-FUXBKTLASA-N 269.175 4.773 0 1 CJAF Cc1ccc([C@]2(C)CCC(=CBr)[C@H]2C)c(O)c1 2356483526 NMLVDTALIABULP-IAQYHMDHSA-N 295.220 4.667 0 1 CJAF CCCCC[C@H](C)CC(=O)CCc1ccc(O)c(OC)c1 38189426 WUWDLNCQDOTZBA-AWEZNQCLSA-N 292.419 4.509 0 1 CJAF O=C1Cc2ccccc2Cc2cc(-c3ccccc3)ccc21 49783943 DYVHDANXIPKWKZ-UHFFFAOYSA-N 284.358 4.683 0 1 CJAF C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O 216249934 IOHFKXXYPVEHCV-SHEICRLESA-N 250.382 4.880 0 1 CJAF CCc1ccc2nc(CSCc3ccsc3)[nH]c2c1 587025997 QKADIHPOQQMTLF-UHFFFAOYSA-N 288.441 4.620 0 1 CJAF CC[C@H](Oc1ccccc1Cl)c1nc2ccccc2[nH]1 587061151 BKZCTYVDMNRTOY-AWEZNQCLSA-N 286.762 4.746 0 1 CJAF Cc1cc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2cc1F 587114245 XYMMJQDFSRVDQK-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)[C@H](c3ccccc3F)[C@H]12 653805783 NXLKFLJFJXVCLO-JPUXWFAOSA-N 298.401 4.881 0 1 CJAF CC1=C([C@H]2NCCc3ccc(F)c(C)c32)C(C)(C)CC=C1 962095129 WFYSZROUQMMSNT-SFHVURJKSA-N 285.406 4.624 0 1 CJAF CCCCCC=CCCc1cc(=O)c2ccccc2[nH]1 2356781809 JKMINHCZBMRKNT-UHFFFAOYSA-N 269.388 4.597 0 1 CJAF COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1 13607865 SXBHAAVNYFTFJG-WAYWQWQTSA-N 252.357 4.791 0 1 CJAF COC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 29314813 UWUCKVMJFRMXLT-PGMSKMPUSA-N 252.398 4.514 0 1 CJAF CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1 33950072 WJUQDFFDADGYQZ-RHSMWYFYSA-N 264.409 4.635 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@H](O)CCO[C@]3(C)CC[C@H]12 95486252 JWVXQLHHAALCNH-RFXPCRSYSA-N 294.479 4.549 0 1 CJAF biogenic,in-vitro Cc1onc(-c2ccccc2Cl)c1-c1ccccc1 96909027 YUSDGTLMDWWCOF-UHFFFAOYSA-N 269.731 4.970 0 1 CJAF CC(C)CCOc1ccccc1OCCC(C)C 103210239 AEXFRDLVQQVQHY-UHFFFAOYSA-N 250.382 4.536 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cccc(C)c2[nH]1 586903673 NCVYDELQKBECBM-UHFFFAOYSA-N 276.339 4.847 0 1 CJAF Cc1ccc(/C=C/c2nc3cc(C)c(F)cc3[nH]2)cc1F 587146296 HVZMPGQBSYPATI-AATRIKPKSA-N 284.309 4.628 0 1 CJAF Cc1ccc(C(C)C)cc1OC(=O)NCC1CCCCC1 1772585333 WWLFRRMEORDALC-UHFFFAOYSA-N 289.419 4.787 0 1 CJAF CCC[C@@H](C)c1nc2cc(Cl)c(Cl)cc2n1C 28890000 TZEQFXOKPPSZAV-MRVPVSSYSA-N 271.191 4.784 0 1 CJAF Cc1cccc(C)c1-c1ccc(-c2nc(C)c(C)[nH]2)o1 45385659 QWUXPUFRVJTBFL-UHFFFAOYSA-N 266.344 4.570 0 1 CJAF Clc1ccc(-c2nc(CNc3ccccc3)co2)cc1 72180520 XEDWFYAXSXUTNR-UHFFFAOYSA-N 284.746 4.607 0 1 CJAF c1ccc(C[C@H]2CC(c3cccc4ccccc34)=NO2)cc1 95582941 DWCIROGGKBUHTA-KRWDZBQOSA-N 287.362 4.576 0 1 CJAF Cc1cccc([C@@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)c1 653822794 AXGUWLLYUIWOFX-XOBRGWDASA-N 291.394 4.766 0 1 CJAF Cc1ccc2oc(=S)n(Cc3ccccc3Cl)c2c1 1772647889 CHEVCSULMBECIJ-UHFFFAOYSA-N 289.787 4.974 0 1 CJAF Cc1sc(C)c2c1CCCc1cnn(-c3ccccc3)c1-2 13537782 DEBJKZVBXLWEAQ-UHFFFAOYSA-N 294.423 4.706 0 1 CJAF C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2 49181817 CWFOGDITMOXAQC-PNENFHPVSA-N 296.366 4.671 0 1 CJAF CSc1ccc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2c1 587144323 IGVBKUQMIWTWQG-YVMONPNESA-N 298.386 4.903 0 1 CJAF Cc1c(C2CCCCC2)nc2cccc3c2c1CC3 587214715 WSLYWEUMAWURNU-UHFFFAOYSA-N 251.373 4.690 0 1 CJAF CC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C1 2356321467 QAIMFJMXMJSLSI-DSWGTCOTSA-N 288.475 4.946 0 1 CJAF CCCCCc1ccc(Oc2ccccc2)c(O)c1 14961108 OJLYTHOKCYLPMA-UHFFFAOYSA-N 256.345 4.917 0 1 CJAF in-vivo Cc1cc(O)ccc1[C@@H](C)[C@@H](C)c1ccc(O)cc1C 27887021 DDONOQVIWKZBJN-OKILXGFUSA-N 270.372 4.622 0 1 CJAF CCCCc1ccc(-c2cc(N[C@@H](C)CC)ncn2)cc1 82160498 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Cc1cc(C)c2[nH]c(/C=C/c3ccc(F)cc3F)nc2c1 587148831 AKSWWPSVIVYFEF-GQCTYLIASA-N 284.309 4.628 0 1 CJAF CCCOc1cccc(Cc2nc3c(C)ccc(C)c3[nH]2)c1 587779315 ZLVSPODRRHMTPB-UHFFFAOYSA-N 294.398 4.559 0 1 CJAF S=c1ssc(-c2cnccn2)c1-c1ccccc1 653856869 VDGJRNIALNDTMB-UHFFFAOYSA-N 288.422 4.663 0 1 CJAF CC1=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(N=S)[C@H]2CC1 2356430515 NBLCYHOPKZIVLV-LJISPDSOSA-N 251.439 4.514 0 1 CJAF C[C@@H]1[C@@H](c2ccccc2)O[C@@H](c2ccccc2)[C@H]1C 2356759774 WLJYTMADBMAYPY-DFEHZGFQSA-N 252.357 4.771 0 1 CJAF COC(=O)O[C@@H](C)CC/C=C(\C)CCC=C(C)C 27740370 FGTOVZDIQPKMGE-UELRPHRMSA-N 254.370 4.631 0 1 CJAF c1ccc(C(SCCNCC2CC2)c2ccccc2)cc1 103246753 YJPRBYFNOMICPU-UHFFFAOYSA-N 297.467 4.509 0 1 CJAF Cc1c(-c2c(F)ccc(F)c2F)nc2cccc3c2c1CC3 587210856 XGXJFMONDJHFHV-UHFFFAOYSA-N 299.295 4.726 0 1 CJAF O=C1C[C@@H](CC2CCCCC2)Oc2c1ccc1c2CCCC1 587527985 YHENGPHATBPBFX-MRXNPFEDSA-N 298.426 4.870 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2ccc(F)cc2[nH]1 587968504 RGARYISCJDYSNH-FMIVXFBMSA-N 258.340 4.852 0 1 CJAF C=Cc1c(OC)cc(/C=C/c2ccc(F)cc2)cc1OC 1857542938 CYFIWICDXKRUIS-AATRIKPKSA-N 284.330 4.656 0 1 CJAF CCCc1ccsc1CN[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 1857635461 ZXCULSZUXLPVTB-DMRZNYOFSA-N 291.504 4.861 0 1 CJAF C(=C\[C@H]1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1 13757133 OBORHRVWTIDYCG-OMCJBDSBSA-N 289.422 4.709 0 1 CJAF CCCC[C@@]12Cc3ccccc3C[C@@](C)(N1)c1ccccc12 28756080 YHRAOEQZZHXIDB-RTWAWAEBSA-N 291.438 4.689 0 1 CJAF COc1ccc2c(=S)cc(-c3ccc(F)cc3)oc2c1 45394130 WHKAPVRJPUGUNT-UHFFFAOYSA-N 286.327 4.977 0 1 CJAF S=c1oc2ccccc2c(=S)n1Cc1ccccc1 53313354 ZUOWUFZCKLSRII-UHFFFAOYSA-N 285.393 4.742 0 1 CJAF CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1 72113758 KVTPLEPXMVVCIZ-XJKSGUPXSA-N 298.257 4.757 0 1 CJAF CCCCC/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N 140394538 CJPAHDXHCYFKCY-SAUJWYOUSA-N 279.468 4.504 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@H]2CCC[C@]1(C)CO 238753996 WPOUKVDSMRPXGT-GUDVDZBRSA-N 272.432 4.639 0 1 CJAF Cc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2C#N)c1 387477771 GSNIACPHQXPAHF-UHFFFAOYSA-N 296.326 4.691 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cc(C)cc(F)c2[nH]1 586903271 HZMIMCJHNWRCEE-UHFFFAOYSA-N 294.329 4.986 0 1 CJAF Cc1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c1 587022952 AGRIGDFUTJTTIQ-UHFFFAOYSA-N 297.408 4.723 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2cc3cn[nH]c3cc2[nH]1 587966727 GAWSHLWDGFJOKI-KPKJPENVSA-N 280.375 4.589 0 1 CJAF O=C(O)CCCCCCCC=CC=CC=CCCCCO 2356528542 YPHQMIRXEFDOQM-UHFFFAOYSA-N 294.435 4.633 0 1 CJAF CCCCCCc1c(OC)cc(CCCCC)oc1=O 73198869 VCHCHXBOIAGCCA-UHFFFAOYSA-N 280.408 4.504 0 1 CJAF Cc1ccc(CSCCc2nc3cccc(C)c3[nH]2)cc1 586970590 HEBWKIJCQIGXEK-UHFFFAOYSA-N 296.439 4.656 0 1 CJAF CCCC(Br)(CCC)c1nc2ccccc2[nH]1 586971448 RZSHGECHSAGHSZ-UHFFFAOYSA-N 295.224 4.753 0 1 CJAF Fc1ccc(-c2csc(-c3c(F)cccc3F)n2)cc1 587921809 AHKHUFIYDZBGEJ-UHFFFAOYSA-N 291.297 4.894 0 1 CJAF CCc1cc(C)c2ccc(-c3ccc4c(c3)OCO4)nc2c1 40977075 IIXZMXWJEZVIHF-UHFFFAOYSA-N 291.350 4.501 0 1 CJAF Cc1cc(Cl)ccc1Nc1ccc2ccccc2n1 73221964 ALIOONXOSYOBGV-UHFFFAOYSA-N 268.747 4.940 0 1 CJAF Cc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1 299829210 QVAXGFHFMYGFJO-UHFFFAOYSA-N 299.377 4.788 0 1 CJAF Cc1cncc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587966752 CVZOLFONKXQPKP-KTKRTIGZSA-N 285.350 4.590 0 1 CJAF CC1(C)[C@H]2CC[C@]3(C2)[C@@H]1C1=C(COCC1)CC3(C)C 59778722 OPHJYEFTOHTQHT-JOQOYGCGSA-N 260.421 4.576 0 1 CJAF in-vitro Cc1nc(C)c(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)s1 587011795 KLCUIFMMXKTNTQ-UHFFFAOYSA-N 299.443 4.525 0 1 CJAF Cc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1 587086752 DSYAZGXHIIZZPQ-UHFFFAOYSA-N 281.746 4.673 0 1 CJAF Cc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1C 587160809 HBSBTSLRBGTJBG-HUUCEWRRSA-N 280.346 4.590 0 1 CJAF O=C1C[C@@]2(CCC23CCCC3)Oc2c1ccc1c2CCCC1 587528623 CWDBJPBWZWMDCL-HXUWFJFHSA-N 296.410 4.624 0 1 CJAF CCc1cc2cc(C(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2nc1C 13613084 JDFWQYOHYDSAAI-JCKWVBRZSA-N 293.410 4.725 0 1 CJAF C/C=C\CC/C=C\CC/C=C/CCCCC(=O)O 15274054 ZKCRKOCVERWCLP-BGMBUPTBSA-N 250.382 4.880 0 1 CJAF COc1cccc2c1-c1ccccc1[C@H](c1ccccc1)O2 26185041 SZYXTCHBPGBQPM-FQEVSTJZSA-N 288.346 4.844 0 1 CJAF in-vivo CCC(/C=C/C(=O)Nc1ccccc1)=C\c1ccccc1 40393319 UBVLDSPKXGZNJK-ZBMVRHCNSA-N 277.367 4.675 0 1 CJAF c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc12 71296196 UQYYXZNJDIWWEW-UHFFFAOYSA-N 283.334 4.864 0 1 CJAF CCCC1(c2nc3ccc(OC(C)C)cc3[nH]2)CCC1 586877770 OPONGJRHHRWREB-UHFFFAOYSA-N 272.392 4.572 0 1 CJAF CCc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1CC 586878849 KDQMJDMFCFXCBF-UHFFFAOYSA-N 278.399 4.972 0 1 CJAF CCCCc1cnc2cccc3c2c1-c1ccccc1C3=O 587206102 ALWUFECSNBVTPH-UHFFFAOYSA-N 287.362 4.789 0 1 CJAF O=C(Cc1cccc(F)c1)c1coc2ccc(Cl)cc12 587279661 ZMVBXNWOWDVQFN-UHFFFAOYSA-N 288.705 4.651 0 1 CJAF Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc(F)ccc12 587634733 PFLJUPJNIWNGAU-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF CCCCCCC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873754 LMCDSNIAPZZJON-UHFFFAOYSA-N 288.322 4.406 0 1 CJAF CCC[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40380618 SLKWPFBZPUBKHY-LJQANCHMSA-N 276.383 4.940 0 1 CJAF in-vivo C[n+]1ccccc1/C=C/c1ccc(-c2ccccc2Cl)o1 40835761 MBXOMOFFPHIHLG-MDZDMXLPSA-N 296.777 4.595 0 1 CJAF CCCCn1cc(CN2CCCCC2)c2cc(F)ccc21 1772652365 LJKNYVHBRURPOE-UHFFFAOYSA-N 288.410 4.566 0 1 CJAF CCCn1cnc2c3ccccc3c3c(c21)CCC(C)(C)O3 1857766317 WEXZIDVFAATCEH-UHFFFAOYSA-N 294.398 4.703 0 1 CJAF CC=Cc1ccc2oc(-c3ccc(O)cc3)cc2c1 2356510125 OAMUEWCGJSSPRS-UHFFFAOYSA-N 250.297 4.839 0 1 CJAF C=Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12 13645188 KGKCPICEWFIBAD-UHFFFAOYSA-N 280.298 4.700 0 1 CJAF Oc1ccc(C2=C(c3ccccc3)Cc3ccccc32)cc1 26270460 KHSXDSTXMSVZBV-UHFFFAOYSA-N 284.358 4.907 0 1 CJAF Cc1cccc(C)c1-c1cc(-c2nc(C)c(C)[nH]2)co1 45337384 PPIXQIIYRAQKQC-UHFFFAOYSA-N 266.344 4.570 0 1 CJAF CC1=C(Cc2cc3ccc(=O)oc3cc2O)CCC(C)(C)C1 85955730 BMUZZBDYEBQWIC-UHFFFAOYSA-N 298.382 4.568 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@H](O)[C@]4(C)C[C@@H]4[C@@H]3[C@@H]12 257459608 JXDKJHNZVVRXON-RWCSFIAYSA-N 290.491 4.882 0 1 CJAF c1ccc2c(c1)ncc1[nH]c(CC3CCCCCC3)nc12 328544053 LDHSAHJLPHOAOE-UHFFFAOYSA-N 279.387 4.624 0 1 CJAF CCCc1c(O)ccc2c1OC(CCC)(CCC)CC2=O 587489960 QBWNOBHPSGRARW-UHFFFAOYSA-N 290.403 4.649 0 1 CJAF CC/C(=C\c1nc2cncc(Cl)c2[nH]1)c1ccc(C)cc1 587967579 ORNIMPWXLPHDGJ-XYOKQWHBSA-N 297.789 4.870 0 1 CJAF C[C@@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 14946934 SNJUIXSSEIVANC-DHGLPVBRSA-N 288.475 4.946 0 1 CJAF CC(C)[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40974044 IYAQGZVBLONFOB-IBGZPJMESA-N 276.383 4.796 0 1 CJAF in-vivo Clc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1 100761965 JLMCZYSDIUEXAE-UHFFFAOYSA-N 278.742 4.988 0 1 CJAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@]13C=C(CO)[C@H](CC[C@@H]12)C3 238745787 BYNLGAZDLCEGRX-YESPVIGUSA-N 288.475 4.948 0 1 CJAF CO[C@]1(C)CC[C@@H]2[C@@H](C2(C)C)[C@@]2(C)[C@H]1CCC2(C)C 238784511 SIYXIZIOUDDVEK-AYMSOESYSA-N 264.453 4.900 0 1 CJAF FC(F)(F)c1cc2nc(C=C3CCC3)[nH]c2cc1Cl 587965858 ZAUOOXDZQRVMMN-UHFFFAOYSA-N 286.684 4.802 0 1 CJAF Cc1c(F)ccc2c1[C@]1(CCCC[C@@H]1C(C)(C)C)NCC2 962142878 GRHIAYLYPRODQN-VQIMIIECSA-N 289.438 4.711 0 1 CJAF c1nc(NC2CCC2)c2c(C3CCCCC3)csc2n1 1857558830 OLEPHSVIFHETNJ-UHFFFAOYSA-N 287.432 4.703 0 1 CJAF CO[C@@H]1C[C@@H]2c3ccoc3C=C[C@H]2C[C@@H]1CCC(C)C 2356325151 WCKLATQRIZRDKG-ILXVDBEPSA-N 274.404 4.867 0 1 CJAF CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CCCCC(=O)O 34961787 TVHXKPMFCYEQTM-XYQJFUBWSA-N 294.435 4.872 0 1 CJAF CC/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)O 40834801 KBTOOHDAHNWJDH-LTKCOYKYSA-N 294.460 4.999 0 1 CJAF CC[C@H](c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1 40979622 KLKPPBLZHPPOIH-GOSISDBHSA-N 280.346 4.689 0 1 CJAF COc1cccc(C)c1-c1nc2ccc(Cl)c(C)c2[nH]1 587785702 FVAJLGBDVQSQSS-UHFFFAOYSA-N 286.762 4.509 0 1 CJAF CCCC/C=C\c1nc2ccc3nc(C)ccc3c2[nH]1 587964673 AWSGZMNJJGCQIE-SREVYHEPSA-N 265.360 4.623 0 1 CJAF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CN(Cl)c1ccccc1 4266169 HLSVJSAWRBGFQT-WMLDXEAASA-N 289.806 4.556 0 1 CJAF biogenic CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccccc1 27854151 RJCHZGOWKVDXOI-NRSPTQNISA-N 291.438 4.566 0 1 CJAF CC(C)OC(=O)N1c2ccccc2Sc2ccccc21 40981065 FFXIYTTZCCARMF-UHFFFAOYSA-N 285.368 4.834 0 1 CJAF in-vivo CCCCN(CCCC)CCOC/C=C/c1ccccc1 84668745 IVNQZTAKCPLGIP-JLHYYAGUSA-N 289.463 4.619 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cccc(C)c4c(N)c3[C@@H](C1)C2 100833327 BQFPNTRMMCXTTQ-KBPBESRZSA-N 278.399 4.512 0 1 CJAF CC/C=C/C[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O 238758552 BKKGUKSHPCTUGE-MVRPEATGSA-N 294.435 4.872 0 1 CJAF C=Cc1ccc(-c2nc3cc(SC)ccc3[nH]2)cc1 586880568 MNHHCRRNCKYFBC-UHFFFAOYSA-N 266.369 4.595 0 1 CJAF CSc1ccc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2c1 587144322 IGVBKUQMIWTWQG-VMPITWQZSA-N 298.386 4.903 0 1 CJAF Cc1ccc(C)c(C(=O)c2coc3ccc(Cl)cc23)c1 587276521 RMLZDSSWBGDYQN-UHFFFAOYSA-N 284.742 4.934 0 1 CJAF C[C@H]1CC(C)(C)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522151 FGHVBSLTJSQLBB-RBZFPXEDSA-N 298.426 4.726 0 1 CJAF COc1ccc2c(c1)[C@H]([C@H](C)C(C)(C)C)N(C(C)C)CC2 962089511 KGRQVEIERFFYDD-KSSFIOAISA-N 289.463 4.685 0 1 CJAF C[C@H](CCCC(C)(C)O)[C@@H]1CCC[C@@H]2[C@H](O)CCC[C@]12C 2356500794 BRWXURSCYVKCRS-FSNPWBFUSA-N 296.495 4.531 0 1 CJAF CCCCC[C@@H]1OC(=O)CCCCCCC/C=C\C[C@@H]1O 13336190 KFOLVZRHOIUOCW-BTDPBSJTSA-N 296.451 4.530 0 1 CJAF C=Cc1c2c(c(OC)c3c1OC(C)(C)C=C3)C=CC(C)(C)O2 15217789 XXYXJYJULMXNGK-UHFFFAOYSA-N 298.382 4.707 0 1 CJAF CC1(C)N=C2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@H]23 38286215 BETSUSXBNICKTO-PGICJIBASA-N 292.426 4.631 0 1 CJAF C[C@@H]1COCC2=C1[C@@H]1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2 59778735 WORODHPCRUJQIA-FERZIJSQSA-N 274.448 4.822 0 1 CJAF in-vitro CCCCc1ccc(-c2cc(NCC(C)C)ncn2)cc1 82161602 MXSXUDICOZNDRX-UHFFFAOYSA-N 283.419 4.554 0 1 CJAF CCOC(=O)[C@H](F)c1[nH]c2ccc([C@@H](C)CC)cc2c1C 587641475 JFAQCZMAXABDDD-ZUZCIYMTSA-N 291.366 4.564 0 1 CJAF Cc1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587969373 OEMNEOGRWVMPQW-CHWSQXEVSA-N 256.393 4.801 0 1 CJAF CC[n+]1c(C=Cc2ccc(C)cc2)ccc2ccccc21 1857621241 QUELTOWMNPMXPJ-UHFFFAOYSA-N 274.387 4.626 0 1 CJAF CCCCC[C@@H]1C=C[C@H](CCCCCCC(=O)O)[C@@H](O)C1 2356369798 IMFKTHUZGVQOAQ-IKGGRYGDSA-N 296.451 4.545 0 1 CJAF CCCC(=O)Nc1ccc(Cc2cccc3occc23)cc1 25976677 VNIDFQVGSAYMJM-UHFFFAOYSA-N 293.366 4.762 0 1 CJAF Oc1cc(O)cc(/C=C/c2ccc(NC3CCCC3)cc2)c1 95560540 PDAXOZZZRMQAIT-AATRIKPKSA-N 295.382 4.623 0 1 CJAF CC1=[N+](CCCc2ccccc2)c2ccccc2C1(C)C 203542253 FLGMWVWCYDQPAF-UHFFFAOYSA-N 278.419 4.716 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586891504 RJSANLRCRINDCP-PXAZEXFGSA-N 256.393 4.764 0 1 CJAF Cc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2cc1C 587153349 YVYOUSVYKRHJEM-STQMWFEESA-N 298.336 4.729 0 1 CJAF Cc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1C 587160831 HCXWOEXPSBJISP-GJZGRUSLSA-N 280.346 4.590 0 1 CJAF CCCC/C=C\c1nc2ccc(Br)c(F)c2[nH]1 587965409 LTAAIEXRNUYXTK-WAYWQWQTSA-N 297.171 4.668 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)C(C)(C)CC 963228607 MCDCOGYYLSPHFD-BEFAXECRSA-N 273.464 4.995 0 1 CJAF CCC1=N[C@@H](c2ccccc2)c2ccccc2CN1C(C)C 13600276 OCVSQROXQUXJNW-FQEVSTJZSA-N 292.426 4.809 0 1 CJAF CCCCC[C@@H](O)CCCCCCCCCC(=O)OC 14454649 HVZSXWZMSOPRCP-MRXNPFEDSA-N 286.456 4.612 0 1 CJAF c1ccc(CNc2ccnc3oc4ccccc4c23)cc1 64540217 UHJXGMZSUQNCOU-UHFFFAOYSA-N 274.323 4.593 0 1 CJAF CC=Cc1ccc2c(c1)[C@H](C)[C@H](c1ccc(O)c(OC)c1)O2 2356374756 FCFVMNGCSPIORZ-HXPMCKFVSA-N 296.366 4.671 0 1 CJAF CCc1cccc(NC(=N)Nc2cccc3ccccc23)c1 3792485 WGPSCQULXAUGJM-UHFFFAOYSA-N 289.382 4.861 0 1 CJAF Cc1cc(O)c(C2=CC[C@@H](C)C2(C)C)cc1Br 13299352 QFKMNMWMWJGMHZ-SNVBAGLBSA-N 295.220 4.913 0 1 CJAF c1ccc([C@@H](CNC2CCCC2)C2CCCCC2)cc1 27767469 KCMPVJKMJSBIAS-LJQANCHMSA-N 271.448 4.883 0 1 CJAF Cc1sc(N)c(C(=O)c2ccc(C)c3ccccc23)c1C 27899725 BSCYRXNIHZTICQ-UHFFFAOYSA-N 295.407 4.640 0 1 CJAF CCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCCC(=O)O 34961785 XGWQFZNNYMWXIK-MFBJFMTLSA-N 294.435 4.872 0 1 CJAF O=C1CCN2c3ccccc3Sc3ccc(Cl)c1c32 39370256 FZSUXDYLVLTUIG-UHFFFAOYSA-N 287.771 4.529 0 1 CJAF COc1cccc(/C=C/c2ccc(SC)cc2)c1OC 84687884 RZSNGJCRQYZADQ-JXMROGBWSA-N 286.396 4.596 0 1 CJAF Cc1cc(C)c2nc(-c3ccc(OC4CCC4)cc3)[nH]c2c1 587951883 UWCMPRQGQMPLNS-UHFFFAOYSA-N 292.382 4.778 0 1 CJAF Nc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)cc2c1 1857640467 SQRXTRGACNGTPS-UHFFFAOYSA-N 277.154 4.724 0 1 CJAF c1ccc(CN2CC[C@@]34CCCC[C@]3(CCC4)C2)cc1 1857641532 RJCOHZXLLYKLIQ-OALUTQOASA-N 269.432 4.623 0 1 CJAF c1ccc2c(c1)CCC[C@H]2CCCCN1CCCCC1 13759838 NIAFRKMTDVYMFZ-GOSISDBHSA-N 271.448 4.763 0 1 CJAF COC(=O)[C@H]1[C@H]2CC[C@@H](C2)C[C@@H]1c1ccc2ccccc2c1 100861271 MMQIRPMTFUSCNV-YFYLHZKVSA-N 294.394 4.533 0 1 CJAF CCC[C@H](O)C/C=C/C/C=C\CCCCCCCC(=O)O 212439727 MZQXAWAWDWCIKG-ZGDDLNLBSA-N 296.451 4.855 0 1 CJAF Cc1cccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12 587022950 AGHQQBCJWHUKEF-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF Fc1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2c1 587110261 XWXCELTYOSXGHQ-UHFFFAOYSA-N 298.214 4.527 0 1 CJAF c1cc2c3c(c(C4CCCCCC4)cnc3c1)CC2 587212957 DRJVEQJSAGCCMD-UHFFFAOYSA-N 251.373 4.771 0 1 CJAF CC=Cc1ccc2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2 2356374754 FCFVMNGCSPIORZ-BUXKBTBVSA-N 296.366 4.671 0 1 CJAF CC(C)CCC[C@H](C)CCOC(=O)c1ccccc1 12154009 SZLIWAKTUJFFNX-HNNXBMFYSA-N 262.393 4.696 0 1 CJAF Clc1cccc(Nc2n[nH]c3ccc(Cl)cc23)c1 137627050 UAADTKGBIANHRO-UHFFFAOYSA-N 278.142 4.613 0 1 CJAF COc1cccc(-c2cc(C)nc3c2oc2ccccc23)c1 587365610 MODUCDAHDGYTLM-UHFFFAOYSA-N 289.334 4.965 0 1 CJAF CCCCc1nc(NC2CCCCC2)c2sccc2n1 1546391 HWQRUIUCCYRXQO-UHFFFAOYSA-N 289.448 4.779 0 1 CJAF N=C(NCc1cccc(Cl)c1)c1ccc2ccccc2c1 13487841 BUXIFKWPTDKUGN-UHFFFAOYSA-N 294.785 4.608 0 1 CJAF Oc1cc(Cl)ccc1Oc1ccc2ccccc2c1 95601211 PDNCXSWHFTWSBA-UHFFFAOYSA-N 270.715 4.991 0 1 CJAF Cc1onc(-c2ccc(Cl)o2)c1-c1ccc(F)cc1 96909030 HKYOEFBHYOKXNK-UHFFFAOYSA-N 277.682 4.703 0 1 CJAF CC[C@@H](C[C@H](N=O)c1ccncc1)c1ccc(N(C)C)cc1 169730254 LLMOULVTDNJQGM-KSSFIOAISA-N 297.402 4.539 0 1 CJAF CC(C)=CCC/C(C)=C\Cc1c(O)ccc2ccc(=O)oc12 212833632 QPMKRRUDQIKGNH-AUWJEWJLSA-N 298.382 4.734 0 1 CJAF CCN(CCc1ccccc1)[C@H]1CCc2ccsc2CC1 1911582590 SEAFGKDECAPHQX-SFHVURJKSA-N 299.483 4.560 0 1 CJAF COc1c(C=O)cc2c([nH]c3ccccc32)c1C=CC(C)C 2356428784 XKRNCPRMBLFIAP-UHFFFAOYSA-N 293.366 4.811 0 1 CJAF CC(=O)CCC=C(C)CCC=C(C)[C@@H]1CCC(C)(C)O1 2356439616 XKFUZZHODDFIKA-KRWDZBQOSA-N 278.436 4.986 0 1 CJAF CC(C)=CC=C[C@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@H]2[C@H]13 2356618418 RTLBATILCLJLNX-VHFSTGMOSA-N 286.459 4.888 0 1 CJAF CN(C)C[C@H]1[C@@H](c2ccc3ccccc3c2)[C@H]2CC[C@@H]1C2 13553218 NWCPOGFPLUASJD-MDNKFWRPSA-N 279.427 4.531 0 1 CJAF CC[C@H]1O[C@H]1C/C=C\C/C=C/CCCCCCCC(=O)O 14616314 HKSDVVJONLXYKL-XFWWAVLESA-N 294.435 4.872 0 1 CJAF endogenous,in-man Cc1cc2c(cc1O)C=C1CCCC(C)(C)[C@H]1CC2 15214592 SUIVQXCYIUEJSJ-INIZCTEOSA-N 256.389 4.857 0 1 CJAF biogenic,in-vitro CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 95919076 DVXUPVLGDAAEFK-JVAXSNDZSA-N 286.459 4.844 0 1 CJAF biogenic,in-vitro Cc1nccn1[C@@H](C)c1ccc2oc3ccccc3c2c1 96915857 XNHQPXFGOCAULE-LBPRGKRZSA-N 276.339 4.700 0 1 CJAF Cc1cc(O)c([C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1C 100375703 RNRHMQWZFJXKLZ-JOQOYGCGSA-N 258.405 4.939 0 1 CJAF in-man CCCCCCCCC[C@@H](C(=O)O)[C@H]1C=CCC1 100683869 INBZMJRONOKPCH-LSDHHAIUSA-N 252.398 4.794 0 1 CJAF CC[C@@]1(CCCC(C)C)CC(=O)c2cc(C)cc(N)c2O1 587403417 LXRXXPRXZLLCEJ-GOSISDBHSA-N 289.419 4.518 0 1 CJAF Cc1ccc2[nH]c3c(-c4ccccc4)nccc3c2c1 1772647154 ZJOOEUBTDDCXAP-UHFFFAOYSA-N 258.324 4.692 0 1 CJAF CC(C)[C@H]1C=C2C=C[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 13301836 CMWYPSOTQPQODF-QDGKJQRMSA-N 288.475 4.970 0 1 CJAF Clc1cccc(Nc2ncnc3ccc(Cl)cc23)c1 14944567 QKCFZLIUAVWYRM-UHFFFAOYSA-N 290.153 4.680 0 1 CJAF in-vivo CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2/C=C/Cl 27547510 TUWFHUVJRFWFJU-IKCJCZEBSA-N 296.241 4.659 0 1 CJAF CCC[C@H](C)[C@@H]1NCCc2cccc(-c3ccccc3)c21 962668249 PKWVRYSFWPPZTL-YWZLYKJASA-N 279.427 4.977 0 1 CJAF CC(C)(C)O[C@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)C[C@]12CC[C@H]3O 103218523 RISVNFXOLYBLBH-HZMZCJTDSA-N 294.479 4.548 0 1 CJAF C[C@@]12CCC[C@H]1[C@@H]1C(=O)C[C@@H]3CCCC[C@]3(C)[C@H]1CC2 118913159 YNUYWCOVJOACSH-HQRJMKCBSA-N 274.448 4.988 0 1 CJAF in-vitro Cc1ccc(C(C)C)c(OC(=O)NC2CCCCC2)c1 1772585127 ZUIZKHHCGGEGDJ-UHFFFAOYSA-N 275.392 4.540 0 1 CJAF O=C(Oc1ccc2ccc(Cl)ccc1-2)c1cccs1 1857648258 MXLSHDRUBUVESS-UHFFFAOYSA-N 288.755 4.726 0 1 CJAF F[C]1C=CC(=C2C=C(c3ccc(F)cc3)C=CO2)C=C1 2356840913 GZGJMHZNJKPUDM-UHFFFAOYSA-N 269.270 4.635 0 1 CJAF O=C(NC1CCCCC1)Sc1ccc2ccccc2c1 13520673 CCSBNVHLXWGTFV-UHFFFAOYSA-N 285.412 4.974 0 1 CJAF C1=C(c2ccccc2-c2ccccc2)CCN(C2CC2)C1 13605855 UIOCOSBLWIVDFI-UHFFFAOYSA-N 275.395 4.605 0 1 CJAF c1ccc2c(c1)CC[C@H]1CCCC[C@@]21N1CCCCC1 29571788 NAJSYLVUFCQREO-MJGOQNOKSA-N 269.432 4.504 0 1 CJAF Oc1ccc(CC2(c3ccc(O)cc3)CCCCC2)cc1 45291640 QBHJLIYDWHMXFT-UHFFFAOYSA-N 282.383 4.542 0 1 CJAF c1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1 103237597 JXEPUZVUZPLZMS-UHFFFAOYSA-N 270.335 4.897 0 1 CJAF C(=C/c1nc2ccc3c(c2[nH]1)CCCC3)\c1ccsc1 587024790 CQBILOMLBWIECW-VMPITWQZSA-N 280.396 4.674 0 1 CJAF CCCCCC[C@@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587403916 ALFUTHDLAPXPCU-DYVFJYSZSA-N 289.419 4.518 0 1 CJAF Cc1ccccc1NC(=O)O[C@@H]1CCC12CCCCC2 96019249 VYYDCAHNZGUXMA-OAHLLOKOSA-N 273.376 4.656 0 3 CJAF Cc1oc2c(Cl)cc(O)c(Cl)c2c2cccc1-2 1660881 GBQIEMCNGDHWFR-UHFFFAOYSA-N 267.111 4.858 0 1 CJAF Cc1cccc(C)c1-c1cccc(-c2cc(N)ccn2)c1 45391612 UGUWTIACVXWGGK-UHFFFAOYSA-N 274.367 4.615 0 1 CJAF Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCC2 73160939 RWPNPBZHXLMADD-UHFFFAOYSA-N 298.773 4.609 0 1 CJAF Clc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1 586903406 KEPQHICNSKKJJA-UHFFFAOYSA-N 296.757 4.748 0 1 CJAF Cc1ccc2nc(CSCc3ccsc3)[nH]c2c1C 587026878 MPCIVVCLKJBZQJ-UHFFFAOYSA-N 288.441 4.675 0 1 CJAF C[C@H]1c2nc3cccc4c3c(c2[C@@H]1c1ccccc1)CC4 587213646 LUWXOMMRLYTFKY-PXAZEXFGSA-N 271.363 4.582 0 1 CJAF CCCCCC(C)=CCc1nc(O)c(C)c(O)c1CCC 2356766686 VICBRJCQEHYYSJ-UHFFFAOYSA-N 291.435 4.823 0 1 CJAF CCCn1c(-c2ccc(O)cc2)c(CC)c2ccc(O)cc21 29229163 VGQOLYIJDBDZRU-UHFFFAOYSA-N 295.382 4.692 0 1 CJAF Cc1ccc(C)c2[nH]c(-c3csc4ccc(O)cc34)nc12 587031911 BZOHGKQKZJMTEN-UHFFFAOYSA-N 294.379 4.767 0 1 CJAF COc1ccc(Cl)cc1-c1[nH]c2cc(F)ccc2c1C 587633239 WEOBHCVIVDKECI-UHFFFAOYSA-N 289.737 4.944 0 1 CJAF CCC/C=C1/C(=O)Nc2ccc(Nc3ccc(C)cc3)cc21 1857588664 NTOJQKWYALAERZ-FZSIALSZSA-N 292.382 4.874 0 1 CJAF O=C(c1ccccc1)c1ccc(Nc2ccccc2)cc1 13531328 XCTLHQGUEQKAQS-UHFFFAOYSA-N 273.335 4.661 0 1 CJAF S=c1[nH]ccn1Cc1c(Cl)cc(Cl)cc1Cl 13776294 MWILGOCJXUXOHZ-UHFFFAOYSA-N 293.606 4.554 0 1 CJAF Oc1c(Cc2ccc(Cl)cc2)ccc2ccccc12 27198159 KRHMOUXXYZMTFM-UHFFFAOYSA-N 268.743 4.790 0 1 CJAF CCCCCC[C@@H](O)/C=C\C=C\CCCCCCC(=O)O 238787867 XTLVZNQEJRQDTP-PXBBSODISA-N 296.451 4.855 0 1 CJAF Cc1ccc2c3c(cc(C(C)C)nc13)-c1ccccc1C2=O 587099724 UERAWDCZAMKOEQ-UHFFFAOYSA-N 287.362 4.878 0 1 CJAF CSc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587163417 QRCPAPPGGKQNCE-KBPBESRZSA-N 298.386 4.695 0 1 CJAF CCCOc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587212614 TZSVYMPWYGGXEY-UHFFFAOYSA-N 289.378 4.789 0 1 CJAF Cc1ccc(CCc2cnc3cccc4c3c2CC4)cc1C 587214034 NMRHDGNIIFUWGD-UHFFFAOYSA-N 287.406 4.735 0 1 CJAF CCC[C@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524660 LUPAJWQLRJJRCI-YWZLYKJASA-N 298.426 4.870 0 1 CJAF CCCC=CC[C@@H]1c2nc(=N)[nH]c3c2[C@@H](CC3)C[C@H]1CCC 2356540308 SUDNLMFSQNLVOW-ILXRZTDVSA-N 299.462 4.569 0 1 CJAF CCn1c2c(c3ccccc31)CCC[C@]2(CC)CCN(C)C 2032841 GJBKACOXDZHJSM-HXUWFJFHSA-N 298.474 4.597 0 1 CJAF C[C@@H]1S[C@H](c2ccccc2F)N2Cc3ccccc3N=C12 6040683 RISATPIJHQZPEZ-APPDUMDISA-N 298.386 4.505 0 1 CJAF CCc1c(CO)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C 13399980 PUZFEMFUMHPTLQ-AZUAARDMSA-N 286.459 4.772 0 1 CJAF CC[C@H](C)CC(=O)c1coc2ccc(Cl)cc12 587276168 LZDPUXNKIJTJTP-VIFPVBQESA-N 250.725 4.705 0 1 CJAF C[C@@H](C1CCCC1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526839 TYNHHIOZOIRQLG-ORAYPTAESA-N 298.426 4.726 0 1 CJAF CCCc1c(-c2ncccc2C)[nH]c2cccc(F)c12 587637086 UTHRAUUACVCCIA-UHFFFAOYSA-N 268.335 4.630 0 1 CJAF C/C(=C\c1nc2cc(F)c(F)cc2[nH]1)C1CCCCC1 587969541 ZAGPDGHKPJLTBP-JXMROGBWSA-N 276.330 4.825 0 1 CJAF Cc1cc(C)cc(-c2ccc(C(C)(C)CCCO)cc2O)c1 28822102 LSIFOXOHYXFJLZ-UHFFFAOYSA-N 298.426 4.726 0 1 CJAF CCCCC/C=C/C=C/C=C/c1cccc(O)c1C(=O)O 40894809 IUZCCMZTNIJKTP-RWAOKGLLSA-N 286.371 4.796 0 1 CJAF CCCOC(=O)N1c2ccccc2Sc2ccccc21 40934963 HTAOVCDDPCZXCU-UHFFFAOYSA-N 285.368 4.836 0 1 CJAF Cc1ccc(C(=O)c2cc3ccccc3oc2=S)cc1 49803579 KAPWFAUZZHIORK-UHFFFAOYSA-N 280.348 4.702 0 1 CJAF C[C@H]1COCC2=C1[C@@H]1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2 59778740 WORODHPCRUJQIA-SJMGXHDFSA-N 274.448 4.822 0 1 CJAF in-vitro CCCCCCc1nc2ccccc2c(OC(C)=O)c1C 98082138 WMCQTBQYOORWOE-UHFFFAOYSA-N 285.387 4.591 0 1 CJAF Cc1ccc2c(c1)C(=O)C[C@@H](c1c[nH]c3ccccc13)S2 299839885 TXLYEHBACMGOMX-SFHVURJKSA-N 293.391 4.896 0 1 CJAF c1ccc([C@@H]2CCCc3nc4cccc5c4c(c32)CC5)cc1 587215570 QLKRNNUPGPASEO-INIZCTEOSA-N 285.390 4.802 0 1 CJAF CC(C)c1[nH]c2cc(F)ccc2c1Cc1cccc(N)c1 587635753 MSZZJLPVKAOBNY-UHFFFAOYSA-N 282.362 4.603 0 1 CJAF CCCC/C=C\c1nc2ccc(Br)cc2[nH]1 587966468 UORWXIVBAZUQLV-WAYWQWQTSA-N 279.181 4.529 0 1 CJAF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C=Cc1ccccc1 2356319985 XUHLCFAFTMPEKX-NJAFHUGGSA-N 286.415 4.704 0 1 CJAF Clc1ccc(Cl)c(C2=N[C@@H](c3ccccc3)CO2)c1 40762431 IUVCPTQHERAVBY-CQSZACIVSA-N 292.165 4.512 0 1 CJAF Cc1ccc(-c2ccnc(Nc3ccc(F)cc3)c2)cc1 84690084 AMHMXWZWNQDLTB-UHFFFAOYSA-N 278.330 4.940 0 1 CJAF CN(C)CCCOc1ccccc1CCC1CCCCC1 169326630 YUVVNZCQXQANQF-UHFFFAOYSA-N 289.463 4.530 0 1 CJAF CC[C@H](C)[C@H]1O[C@@H](C)CC(Cl)=C1[Si](C)(C)C 195263569 MCNXFAZXOKURMZ-JBLDHEPKSA-N 260.881 4.580 0 1 CJAF C/C(=C\c1nc2cc(C)cc(F)c2[nH]1)C1CCCCC1 587967788 MNPPRTTUUXATTB-ZRDIBKRKSA-N 272.367 4.994 0 1 CJAF CC(=CCC[C@H](C)O)CCC[C@H](C)CC(=O)CC(C)C 2356509911 GDRMRPKWVXLGBG-IRXDYDNUSA-N 282.468 4.905 0 1 CJAF C=CC=CC[C@@H]1CCC[C@@H]2N[C@@H](CCCC=CO)CC[C@@H]12 2356756955 GXZCKCZTZVNHRX-XWSJACJDSA-N 289.463 4.898 0 1 CJAF CCCN(CCC)[C@@H]1CCc2cccc(-c3ccco3)c2C1 3783982 LXMGQKBZRKCRIR-QGZVFWFLSA-N 297.442 4.926 0 1 CJAF CCOP(=O)(/C=C/c1ccc(Cl)cc1)OCC 36429200 SWYVCFGKNSHNDR-MDZDMXLPSA-N 274.684 4.577 0 1 CJAF CCCc1ccc(OCc2ccc(C)cc2)c(OC)c1 169342413 DOLXBTIOFJLVJW-UHFFFAOYSA-N 270.372 4.535 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586888467 JSSZRBQEPLFUFB-CPFSXVBKSA-N 269.175 4.773 0 1 CJAF CCCCCC[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587402827 HYKRZAJMROSNRR-GOSISDBHSA-N 289.419 4.662 0 1 CJAF COc1cc(CCc2ccccc2)c2c(c1)OC(C)(C)CC2 34370057 CMUUAODGTQVYHQ-UHFFFAOYSA-N 296.410 4.584 0 1 CJAF CC/C=C\C=C\[C@H](O)C/C=C\CCCCCCCC(=O)O 36375039 WOZLPPGKSWZLBI-UDCVRRCWSA-N 294.435 4.631 0 1 CJAF Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@H]2c2ccccc2)N3C)cc1 100812562 YJWQTICONBXOHT-WOZUAGRISA-N 291.438 4.729 0 1 CJAF Nc1sc2ccc(Cl)cc2c1Nc1ccccc1 223041901 NSMKMPYAQIAAQG-UHFFFAOYSA-N 274.776 4.881 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586887035 FEOFEAQHMSAOOJ-SDBXPKJASA-N 286.272 4.624 0 1 CJAF Clc1cc(Cl)c2[nH]c(-c3occ4c3CCC4)nc2c1 586904794 BKJSSXRIPGVNRB-UHFFFAOYSA-N 293.153 4.618 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)(C(C)(C)CC)CC2=O 587489968 QDVOBPLGTJBQDC-SFHVURJKSA-N 290.403 4.505 0 1 CJAF CC(C)C[C@@H](C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523351 HYDXJLVPACSDQQ-ACJLOTCBSA-N 286.415 4.581 0 1 CJAF CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2 1663057 QTPHSDHUHXUYFE-NEPJUHHUSA-N 298.817 4.857 0 1 CJAF in-vivo C[C@]12C=CC[C@@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1CC2 253645532 KRVXMNNRSSQZJP-JUZIFECCSA-N 274.448 4.556 0 1 CJAF Fc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1F 587145213 IIBOAQPRMHIQOI-UHFFFAOYSA-N 299.107 4.815 0 1 CJAF Fc1ccc2c(C(F)(F)F)c(-c3ccccc3)[nH]c2c1 587634405 XPQBUOQFDKWHNZ-UHFFFAOYSA-N 279.236 4.993 0 1 CJAF C[C]1N(Cc2ccccc2)C(C)=C(C)N1Cc1ccccc1 2356861058 NGXVNAOHONEZKS-UHFFFAOYSA-N 291.418 4.765 0 1 CJAF CCCCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2CCCC)N1 5820914 BTKHRQIWTGOESJ-AKHDSKFASA-N 295.511 4.799 0 1 CJAF CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2 26729381 NRCNHRJESVKFJO-UHFFFAOYSA-N 297.423 4.626 0 1 CJAF CC[C@H]1O[C@H]1C/C=C\C/C=C\CCCCCCCC(=O)O 34961767 HKSDVVJONLXYKL-ADVGRWDSSA-N 294.435 4.872 0 1 CJAF endogenous,in-man C(=C1CCC1)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587965117 NWKLMOHGXMVXBL-UHFFFAOYSA-N 276.339 4.923 0 1 CJAF CC(C)=CCCC(C)=CCc1cc(=O)c2ccccc2[nH]1 2356440690 LLYPOIMZOFLFCO-UHFFFAOYSA-N 281.399 4.763 0 1 CJAF CCN(CC)CCc1c(-c2ccccc2)[nH]c2ccccc12 1489862 PULCEOFVPAHMNA-UHFFFAOYSA-N 292.426 4.719 0 1 CJAF CC/C=C\C[C@@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O 34961763 BKKGUKSHPCTUGE-WXDGQRKDSA-N 294.435 4.872 0 1 CJAF endogenous,in-man C[C@@H](N)c1ccc(C(F)(F)C(F)(F)c2ccccc2)cc1 60222678 GUQFXSWJXLAKNZ-LLVKDONJSA-N 297.295 4.590 0 1 CJAF C=C1C=Cc2c(c(O)c3occc3c2CC=C(C)C)O1 85633096 VBCDFFLIMQXJBC-UHFFFAOYSA-N 268.312 4.566 0 1 CJAF biogenic,in-vitro CCCC/C=C\CCCc1cc(=O)c2ccccc2n1C 238789586 AZXVAFALQKNZEY-SREVYHEPSA-N 283.415 4.608 0 1 CJAF C(=C/c1cccc2ccccc12)\c1nc2ccccc2[nH]1 587966923 FJXRVBXIIWWUGJ-OUKQBFOZSA-N 270.335 4.887 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587967953 VEYDAXBMAQUCFA-PSASIEDQSA-N 298.283 4.791 0 1 CJAF CC/C(=C/c1nc2c(C)nccc2[nH]1)c1ccc(C)cc1 587968017 RPPNUOMRZXJGBY-KAMYIIQDSA-N 277.371 4.525 0 1 CJAF C[C@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 14946914 SNJUIXSSEIVANC-LOPPPWBASA-N 288.475 4.946 0 1 CJAF Clc1cccc2c1[C@H]1CCCN1C[C@H]2c1ccccc1 29231336 PRVVLCZKBSWBSO-DOTOQJQBSA-N 283.802 4.622 0 1 CJAF CC/C(=C/c1ccc(OCCN(C)C)cc1)c1ccccc1 90186570 QGSYSFZVTKNAOI-VLGSPTGOSA-N 295.426 4.578 0 1 CJAF c1ccc(CSc2cc(-c3ccccc3)no2)cc1 96328980 TZGSQRNPJUQWND-UHFFFAOYSA-N 267.353 4.634 0 1 CJAF CC(C)/C=C/c1c(O)cc(/C=C/c2ccc(O)cc2)cc1O 103213308 XTDKVQYWANHUFS-RUQOPNIZSA-N 296.366 4.643 0 1 CJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(C)cc(C)c2[nH]1 587156545 VCLMOOPCERYIHK-OAHLLOKOSA-N 298.361 4.849 0 1 CJAF Cc1cc2nc(-c3cc(N)cc4ccccc34)[nH]c2cc1C 587251479 FVBDBPYWWVAEMA-UHFFFAOYSA-N 287.366 4.582 0 1 CJAF CCc1noc(-c2cc3cc4ccccc4cc3s2)n1 1772656762 VTRYZZMCJYQCFB-UHFFFAOYSA-N 280.352 4.667 0 1 CJAF CCCC[C@H](CC)C[C@]1(C)C[C@H](CC)C(=CC(=O)OC)O1 2356656885 NIWUPBNMEUWSLD-RLFYNMQTSA-N 296.451 4.855 0 1 CJAF CC[C@H](OC(C)=O)C(C)(C)C=C[C@@H]1CC=C(C)C1(C)C 2356857037 SFZIRBVSXDVBFF-HOTGVXAUSA-N 278.436 4.903 0 1 CJAF Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3CC1CCCCC1 26667986 ODVMSLIYOUYHRS-GOSISDBHSA-N 282.431 4.634 0 1 CJAF CC(C)(C)c1csc(Nc2cccc3cnccc23)n1 36159731 JVTUKUHMGYMFFT-UHFFFAOYSA-N 283.400 4.732 0 1 CJAF in-vivo CC(/C=C\C=C(C)\C=C1/CCCc2ccccc21)=C/C(=O)O 169368862 PPGNMFUMZSAZCW-KDNCQMQESA-N 294.394 4.940 0 1 CJAF CCCc1c(C)nc2cccc3c2c1-c1ccccc1C3=O 587207809 WQTPORMPSKFKLW-UHFFFAOYSA-N 287.362 4.707 0 1 CJAF CCCCCCNCCCCCCCCCCC(=O)OC 653721462 GWDSBQKAJRWYGZ-UHFFFAOYSA-N 299.499 4.840 0 1 CJAF CC(C)=CCCC1=CC[C@H](C(=O)O)[C@H](c2ccccc2)C1 1857631517 GZLLWIUBFDJKDF-ROUUACIJSA-N 284.399 4.938 0 1 CJAF CN(C)[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21 29324295 VBGHDLDPLPNLTB-YJBOKZPZSA-N 285.818 4.868 0 1 CJAF Cc1cc(C)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc2c1 587161098 JVOJSBMVLACOBC-GJZGRUSLSA-N 280.346 4.590 0 1 CJAF Cc1ccc(-c2c(C)[nH]c3c(C)cc(Cl)cc23)nc1 587627025 LUPQPUAIWDHDDH-UHFFFAOYSA-N 270.763 4.809 0 1 CJAF Cc1ccnc(-c2c(C)[nH]c3cc(Cl)c(F)cc23)c1 587632153 QHSPYKIXYNNOHF-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF Fc1ccc(-c2csc(-c3ccc(F)cc3F)n2)cc1 587921812 AKJIGLMRKQTJDZ-UHFFFAOYSA-N 291.297 4.894 0 1 CJAF CCCn1cc(C(=O)c2ccc(Cl)cc2)c2ccccc21 1772650056 SKLDHAWFSQMJBW-UHFFFAOYSA-N 297.785 4.936 0 1 CJAF CC(C)c1ccc2c(c1)C=C1OC(=O)[C@]3(C)CCC[C@@]2(C)[C@H]13 5733749 XZQMGTSVFBJVSX-DFQSSKMNSA-N 296.410 4.785 0 1 CJAF CSc1sc(-c2ccc[nH]2)c2c1C(=O)CC(C)(C)C2 13520425 JXEREIQAZLYXOP-UHFFFAOYSA-N 291.441 4.620 0 1 CJAF COC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@@H]1C2 26819427 MMQIRPMTFUSCNV-JGNHQEBTSA-N 294.394 4.533 0 1 CJAF COc1ccc(/C=C\c2ccc3ccccc3c2)cc1N 28118020 HZTPITOOFSOVEQ-SREVYHEPSA-N 275.351 4.601 0 1 CJAF C=C(c1ccccc1O[C@@H](C)c1ccccc1)n1ccnc1 28765127 AUNWUJFQZPFZSS-INIZCTEOSA-N 290.366 4.542 0 1 CJAF c1ccc(Nc2c(-c3ccccc3)nc3ccccn23)cc1 40379712 PJEVDMAWKDAPSN-UHFFFAOYSA-N 285.350 4.745 0 1 CJAF in-vivo Cc1ccccc1-c1nc(CN[C@H](C)C2CCCCC2)co1 72102193 MXVVLHYSVADISB-OAHLLOKOSA-N 298.430 4.708 0 1 CJAF CCCN(CC)Cc1coc(-c2cccc3ccccc23)n1 72103239 BLAYBHOKFIKELG-UHFFFAOYSA-N 294.398 4.727 0 1 CJAF Fc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1Cl 587210835 WYKVWHBGNJZWPK-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF C[C@@]1(c2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534612 DBJPOFBGZMKEJJ-SFHVURJKSA-N 298.407 4.508 0 1 CJAF Cc1c(-c2cc(F)c(F)c(F)c2)[nH]c2cc(F)ccc12 587633431 BSPIDOLSLQREFJ-UHFFFAOYSA-N 279.236 4.700 0 1 CJAF Cc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1C 1857630428 QIMOWOXBMTXKNF-UHFFFAOYSA-N 280.323 4.642 0 1 CJAF CCOC(=CBr)c1ccc(Cl)cc1Cl 1857742753 LWCWREHYBOWFKZ-UHFFFAOYSA-N 295.991 4.723 0 1 CJAF Cc1cccc(CN2[CH]C=CC(Cc3ccccc3)=C2)c1 2356851525 VPBMBPHYRXATMA-UHFFFAOYSA-N 274.387 4.655 0 1 CJAF C[C@@H](c1ccccc1)c1ccccc1OCCCCN(C)C 29242637 OPJHDVXTVLCZKO-KRWDZBQOSA-N 297.442 4.559 0 1 CJAF CN1[C@@H]2C=C(c3ccccc3-c3ccccc3)C[C@@H]1CC2 169361776 QBMUMECEHYHKPP-ROUUACIJSA-N 275.395 4.604 0 1 CJAF c1ccc2c(NCCc3c[nH]c4ccccc34)cccc2c1 231452547 KARNEXHDNQFREI-UHFFFAOYSA-N 286.378 4.976 0 1 CJAF O=C(O)/C=C/C=C/C=C/CCCCCCCCCCCO 238778081 ZALZJWKAEHMXRH-VXAPDMKQSA-N 294.435 4.633 0 1 CJAF CCCC1(c2nc3ccc(OC(F)(F)F)cc3[nH]2)CCC1 586877554 DGLCKTSHCBCGLK-UHFFFAOYSA-N 298.308 4.683 0 1 CJAF Clc1cc(Cl)c2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1 587966944 IPINTCSTMSMMQM-QXFUBDJGSA-N 279.170 4.549 0 1 CJAF CN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1 13740500 RLKXCFDJQXIBBO-UHFFFAOYSA-N 289.378 4.595 0 1 CJAF Clc1ccc([C@@H](Cc2ccccc2)[C@@H]2CCCCN2)cc1 35090446 SOCRIYWOGGANHT-MOPGFXCFSA-N 299.845 4.808 0 1 CJAF in-vitro CCC[C@H](C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C(C)=C1C 36374376 QBQDBUSCOQHQQT-QCQGSNGOSA-N 266.425 4.737 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3ncc(C)cc3[nH]2)cc1 586881896 PQSGPIFKNUXSCF-UHFFFAOYSA-N 279.387 4.621 0 1 CJAF Cc1ccc(C)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586885425 USFFGBCIJNNAON-XLPNERPQSA-N 280.415 4.648 0 1 CJAF Cc1c(F)ccc2nc(CCc3cc4ccccc4o3)[nH]c12 586904540 WNQFWLAEOAKCOS-UHFFFAOYSA-N 294.329 4.542 0 1 CJAF c1cc2c3c(cc([C@@H]4CC5CCC4CC5)nc3c1)CC2 587213681 MEFUHTOMKHIOTB-SEEARECTSA-N 263.384 4.627 0 1 CJAF CCCCCCOC(=O)CCCCCCCCCCCN 49783768 WFPCAYWTKSMENX-UHFFFAOYSA-N 299.499 4.970 0 1 CJAF CC[C@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13 59778639 DJQHGOGCJXFILM-DZASIIFFSA-N 276.464 4.804 0 1 CJAF in-vitro COC(=O)[C@@H]1[C@H](CC=C(C)C)C(C)=CC[C@H]1c1ccccc1 144709763 OYRJVROOPLKPTA-CEXWTWQISA-N 298.426 4.882 0 1 CJAF CCCCCCOc1ccc2c(Cl)ccnc2c1 221314056 XGWYUAYKDVJXJA-UHFFFAOYSA-N 263.768 4.847 0 1 CJAF C[C@]12C=CC[C@@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@@]3(C)[C@@H]1CC2 299807256 KRVXMNNRSSQZJP-YUKVWFQKSA-N 274.448 4.556 0 1 CJAF Fc1ccc([C@@H]2C[C@H]2c2cc3c4c(cccc4n2)CC3)cc1 587212833 LHVJGWFBFAKBRG-DLBZAZTESA-N 289.353 4.744 0 1 CJAF CCCC[C@@H](O)c1nc2cccc3c2c(c1CCC)CC3 587215393 MVYXPLNUIRULSY-QGZVFWFLSA-N 283.415 4.510 0 1 CJAF CC[C@@H](C)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587955281 GWVDYSKSSRUDPA-GFCCVEGCSA-N 266.344 4.869 0 1 CJAF CC1=C[C@H](c2c(C)cc(O)cc2O)[C@H](C(C)C)CC1 2356572749 MZONDUHUQYTIRC-GJZGRUSLSA-N 260.377 4.502 0 1 CJAF CCCCC[C@H](O)c1cccc(/C=C\CCCC(=O)O)c1 13648913 SBOYHWAKCMOARG-SKHCZCESSA-N 290.403 4.568 0 1 CJAF CN(C)C[C@H]1[C@@H](c2cccc3ccccc23)[C@H]2CC[C@@H]1C2 26973746 OGDCBGGLUZRVAG-WOUAJJJCSA-N 279.427 4.531 0 1 CJAF CC[C@@]12CCC[C@H]3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32 27987415 QIACBHYIPRYYOF-YHJVDBJQSA-N 293.410 4.912 0 1 CJAF COC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 29314808 UWUCKVMJFRMXLT-MWGOXHSGSA-N 252.398 4.514 0 1 CJAF C[C@H](N(C)C)C1(c2ccc3ccccc3c2)CCCCC1 59106256 DIOWQSMFSBKMCS-INIZCTEOSA-N 281.443 4.992 0 1 CJAF CCc1ccc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2c1 587146615 SKGTXDGYRIMPNL-VQHVLOKHSA-N 280.346 4.743 0 1 CJAF c1ccc(SCCc2cc3c4c(cccc4n2)CC3)cc1 587216477 BXDKJNJXYDDCRC-UHFFFAOYSA-N 291.419 4.668 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1Cc1ccc(F)cc1 587630875 RTGNLTVIRWGGKP-UHFFFAOYSA-N 291.728 4.999 0 1 CJAF CC(C)C1=C2C3=CC=CC[C@H](O)[C@@]3(C)CC[C@]2(C)CC1 2356700295 GRXHCCJPXLNNEX-WDSOQIARSA-N 272.432 4.786 0 1 CJAF Clc1[nH]c2c(Br)ccc(Cl)c2c1Cl 13379837 ZIFSEBIJTSBHHH-UHFFFAOYSA-N 299.382 4.891 0 1 CJAF CC/C=C\C[C@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)O 14616309 BKKGUKSHPCTUGE-KZYHBYJLSA-N 294.435 4.872 0 1 CJAF endogenous,in-man COc1cc2[nH]c3c4c(ccc3c2cc1C)OC(C)(C)C=C4 14684043 FZWIDDVOKWNPJY-UHFFFAOYSA-N 293.366 4.822 0 1 CJAF CN(C)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 26011366 PGXISSZYSCYEQD-UHFFFAOYSA-N 294.225 4.687 0 1 CJAF Oc1ccc(-c2ccc3c(O)cccc3c2)cc1Cl 73141784 YWYJJXVUJPJENN-UHFFFAOYSA-N 270.715 4.571 0 1 CJAF CC[C@@H]1CC[C@H](C)c2c1nc1cccc3c1c2CC3 587214726 XGZZMNMTPUMIMO-NWDGAFQWSA-N 251.373 4.724 0 1 CJAF O=C1C[C@]2(CCC23CCCC3)Oc2c1ccc1c2CCCC1 587528622 CWDBJPBWZWMDCL-FQEVSTJZSA-N 296.410 4.624 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C 2356416355 QRTDTYAOOXXZON-HBFSDRIKSA-N 286.459 4.811 0 1 CJAF COc1cccc([C@@H](c2ccc(O)cc2)c2cccs2)c1 29131017 CZNTVZLPYQVAEO-GOSISDBHSA-N 296.391 4.643 0 1 CJAF CCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1 39286488 ISHOMFLIXRPGRA-GOEBONIOSA-N 290.447 4.879 0 1 CJAF CN(C)CCCC(C)(C)c1ccc(C(C)(C)C)cc1 49036876 ZRTRUGYLYVVKRW-UHFFFAOYSA-N 261.453 4.604 0 1 CJAF CCOc1cccnc1SC12CC3CC(CC(C3)C1)C2 103266088 VEJXQGLTOSRAKZ-UHFFFAOYSA-N 289.444 4.541 0 1 CJAF CCO/C(=C\Br)c1ccc(Cl)cc1Cl 472820255 LWCWREHYBOWFKZ-POHAHGRESA-N 295.991 4.723 0 1 CJAF CCOCc1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)o1 586903987 WRHSEAYZLQDUCR-UHFFFAOYSA-N 298.386 4.657 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1CCC(F)(F)F 587629786 HOUTUAKODFGNDY-UHFFFAOYSA-N 279.664 4.764 0 1 CJAF CCCc1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587629810 IRQWZLGWAIUSJR-UHFFFAOYSA-N 279.664 4.932 0 1 CJAF Oc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(F)ccc12 587633873 MKHHZPLLGZQZEL-UHFFFAOYSA-N 295.235 4.698 0 1 CJAF Cc1c(-c2cc(F)c(F)cc2F)[nH]c2cccc(F)c12 587634117 SUWVWRYSSNJXIN-UHFFFAOYSA-N 279.236 4.700 0 1 CJAF Cc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1Cl 587959568 HAESHLJHLADNFM-KBPBESRZSA-N 296.801 4.871 0 1 CJAF Cc1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1 1857615468 LZNBXNBFNXAUIN-UHFFFAOYSA-N 268.356 4.658 0 1 CJAF Cc1ccccc1NC(=O)O[C@H]1CCC12CCCCC2 96019250 VYYDCAHNZGUXMA-HNNXBMFYSA-N 273.376 4.656 0 3 CJAF CC[C@@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1C 6371544 UGIZFEGQSXWSAF-FRJURHEUSA-N 258.405 4.884 0 1 CJAF CCCCN(CCCC)[C@H]1CCc2c(O)cccc2[C@H]1C 27705640 KNDMZJVUUBNEJK-QAPCUYQASA-N 289.463 4.713 0 1 CJAF CCCCCCc1ccc(Oc2ccccc2N)c(O)c1 29049928 UGZFBZMADDXZRA-UHFFFAOYSA-N 285.387 4.890 0 1 CJAF in-vivo CCCCC[C@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)O 34729505 ITXGIRZCCUTEJX-JKSUJKDBSA-N 296.451 4.977 0 1 CJAF Oc1cc([C@H]2C=CCCC2)c(O)cc1[C@@H]1C=CCCC1 49803328 ZYODHFUBQWAABJ-OKILXGFUSA-N 270.372 4.745 0 1 CJAF Cc1nccn1[C@H](C)c1ccc2oc3ccccc3c2c1 96915859 XNHQPXFGOCAULE-GFCCVEGCSA-N 276.339 4.700 0 1 CJAF Fc1ccc2c(OC(F)(F)F)c(-c3ccccc3)[nH]c2c1 587633718 KNLJNNPVJLQBEH-UHFFFAOYSA-N 295.235 4.873 0 1 CJAF C/C=C/c1ccc2c(c1)[C@H](C)[C@H](c1ccc3c(c1)OCO3)O2 13340036 VWIMGMRQHOVREC-ZJCNOPFKSA-N 294.350 4.686 0 1 CJAF CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)NC1CCCCC1 16608635 PDDIETGPTXAEPC-IMJJTQAJSA-N 281.440 4.506 0 1 CJAF Cc1ccc(C)c2c(O)c(Cc3ccccc3)ccc12 27194675 MYMDEADWTCWLJG-UHFFFAOYSA-N 262.352 4.753 0 1 CJAF CCCCCCc1ccc(Oc2cccnc2)c(O)c1 29050301 MMFBADBXBVJXTO-UHFFFAOYSA-N 271.360 4.702 0 1 CJAF in-vivo Cc1cc(/C=C/c2ccc(Cl)s2)cc(C)c1O 29551101 PTCRQGCNRWPRRF-ONEGZZNKSA-N 264.777 4.894 0 1 CJAF CC1=CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587207118 HWXREHPCYVQZEX-UHFFFAOYSA-N 297.357 4.796 0 1 CJAF C[C@@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@H]1C 587520637 ADXHAKWUEQOIHM-ARGWCVDVSA-N 298.426 4.726 0 1 CJAF CCOC(=O)[C@@H](F)c1[nH]c2ccc([C@@H](C)CC)cc2c1C 587641473 JFAQCZMAXABDDD-BONVTDFDSA-N 291.366 4.564 0 1 CJAF CC1=CC[C@]2(C)CC[C@]3(CO)[C@H](C(C)C)CC[C@H]3[C@H]2C=C1 2356552813 DEABINLVUDXHKT-YHDCXSKOSA-N 288.475 4.970 0 1 CJAF CCCN(Cc1ccccc1)[C@@H]1CCc2c(F)cccc2C1 13760017 IZRKKTGXKLIJDE-GOSISDBHSA-N 297.417 4.595 0 1 CJAF Cc1c(C(=O)C(C)C)oc2cc(-c3ccccc3)cc(O)c12 27521780 CODCPOZJYLWVOG-UHFFFAOYSA-N 294.350 4.953 0 1 CJAF c1cc2c3c(cc(-c4ccc5c(c4)CCCC5)nc3c1)CC2 587214008 MZDHEXYATKQBIZ-UHFFFAOYSA-N 285.390 4.879 0 1 CJAF Cc1cc(Cl)cc2c(N)c(-c3ccc(F)cc3)[nH]c12 587624451 JSBCWXXBOYCKAW-UHFFFAOYSA-N 274.726 4.518 0 1 CJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cccc(C)c2[nH]1 587951260 GMEUJJKIAXTTLC-INWMFGNUSA-N 286.419 4.918 0 1 CJAF CCC[C@@H](c1nc2ccc3ncccc3c2[nH]1)C(C)C 587954721 BQPWUPLFGLOCBO-GFCCVEGCSA-N 267.376 4.651 0 1 CJAF COc1cc2nc(CC3CCC(C)(C)CC3)[nH]c2cc1C 587960880 CNDBCRZSMUJWDL-UHFFFAOYSA-N 286.419 4.639 0 1 CJAF CN(Cc1cccc2ccoc12)C[C@@H]1C[C@H]1c1ccccc1 653884770 QZTYGFCTMDTNJU-OALUTQOASA-N 291.394 4.668 0 1 CJAF O=C(O)C=CC=CC=CCCCCCCCCCCCO 2356581527 ZALZJWKAEHMXRH-UHFFFAOYSA-N 294.435 4.633 0 1 CJAF CN1CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 26389260 KFZCJYFPYRLFJN-UHFFFAOYSA-N 294.181 4.778 0 1 CJAF CN(C/C=C/c1ccccc1)C[C@@H]1CCCc2ccccc21 28243608 MCUPLOGKPSPJDM-ZBWUASRJSA-N 291.438 4.752 0 1 CJAF Cc1ccc(/C=C\c2nc3cccc(Cl)c3[nH]2)cc1F 587146730 UNJFXDFDBQHWAU-FPLPWBNLSA-N 286.737 4.834 0 1 CJAF Cc1cc(C)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3)nc2c1 587161099 JVOJSBMVLACOBC-HUUCEWRRSA-N 280.346 4.590 0 1 CJAF COc1cc(O)c(CC=C(C)C)c(CCc2ccccc2)c1 14590796 ZCCGQXNHEUXELN-UHFFFAOYSA-N 296.410 4.695 0 1 CJAF CC(C)(C)C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 39174064 RBJDOQWZNDIEFJ-UHFFFAOYSA-N 288.431 4.883 0 1 CJAF Cc1cccc(C)c1NC(=O)c1ccc(-c2ccsc2)o1 71332424 KYYZTQRVYLCUNP-UHFFFAOYSA-N 297.379 4.877 0 1 CJAF CCC/C=C/C[C@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1CCC 238785164 SUDNLMFSQNLVOW-VNOZKIMMSA-N 299.462 4.739 0 1 CJAF C=C/C=C/C[C@@H]1CCC[C@H]2N[C@@H](CCC/C=C\O)CC[C@@H]12 238788283 GXZCKCZTZVNHRX-APMUDDJUSA-N 289.463 4.898 0 1 CJAF Cc1ccc(F)cc1C(=O)c1coc2ccc(Cl)cc12 587278760 KPUSJCCJBMUMHG-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF CCOC(=O)[C@H](F)c1[nH]c2ccc([C@H](C)CC)cc2c1C 587641474 JFAQCZMAXABDDD-MEBBXXQBSA-N 291.366 4.564 0 1 CJAF CCC[C@@H]1CCC[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963097387 DZDZCKGAGBWEIT-MDZRGWNJSA-N 287.422 4.642 0 1 CJAF CCCC[C@@H](CC)COc1cc(C(N)=O)cc2ccccc12 1772576579 GWYHCQWXDAVYIT-CQSZACIVSA-N 299.414 4.534 0 1 CJAF CC[C@@H]1OCCC[C@@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586914903 ZKWFPNFMADFUFP-WFASDCNBSA-N 286.419 4.533 0 1 CJAF Cc1c(Cl)ccc2nc(/C=C\c3ccsc3)[nH]c12 587026214 SOSGBYUDBQZLGT-DJWKRKHSSA-N 274.776 4.757 0 1 CJAF CCOc1cc(-c2nc3ccc(SC)cc3[nH]2)ccc1C 587780173 MOGJXSYXJKDDME-UHFFFAOYSA-N 298.411 4.659 0 1 CJAF C[C@H](O)CCC/C=C\C/C=C\C/C=C\CCCCC(=O)O 59724723 NUDXOGPEQRPSKT-NJYUDSDYSA-N 294.435 4.631 0 1 CJAF Clc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586884997 SNCAVIBMSWJPOK-GUUCOKDPSA-N 286.806 4.684 0 1 CJAF CC[C@H]1Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587100338 GQWOPGQJMMSWPJ-LBPRGKRZSA-N 299.373 4.804 0 1 CJAF Oc1ccc(/C=C/c2ccc(O)cc2Cl)c(Cl)c1 1772639551 KRMYCYOJAKTMEN-OWOJBTEDSA-N 281.138 4.575 0 1 CJAF COc1cc(C)c(OC)c2c1[C@@H](C)CC[C@H]2C(C)C 2356454721 UXPSLKYAVWSGNL-AAEUAGOBSA-N 262.393 4.649 0 1 CJAF C[C@@H]1C(=O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 2356785598 AKFDVSDCWFZBDI-KWPJPLIHSA-N 286.415 4.515 0 1 CJAF Cc1ccc2c(c1)Sc1cc3ccccc3nc1N2 96905916 SSUPBSIQVFUKCF-UHFFFAOYSA-N 264.353 4.751 0 1 CJAF CSCC(C)(C)c1nc2ccc(C(C)(C)C)cc2[nH]1 586968436 DNODDTSICWBXNO-UHFFFAOYSA-N 276.449 4.501 0 1 CJAF Fc1ccc(Cl)cc1-c1cc2c3c(cccc3n1)CC2 587210661 UWKIYGLBLHIQOG-UHFFFAOYSA-N 283.733 4.793 0 1 CJAF Cc1cc(-c2cc3c4c(cccc4n2)CC3)c(C)s1 587216844 OLLPNQALJKYTBM-UHFFFAOYSA-N 265.381 4.679 0 1 CJAF C[C@@H]1CC(C)(C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587523463 IZOXJXJWHARMHN-XCLFUZPHSA-N 298.426 4.726 0 1 CJAF CC(C)(C)C1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587526795 SFUXBRGZIXQIOT-UHFFFAOYSA-N 298.426 4.726 0 1 CJAF CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(O)cc1)O2 2356580870 CWFOGDITMOXAQC-XIKOKIGWSA-N 296.366 4.671 0 1 CJAF C=Cc1c(C)c(O)cc2c1CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 13399854 MWEHWEZBGQUQSJ-PXNSSMCTSA-N 298.426 4.553 0 1 CJAF biogenic,in-vitro CCCCc1nc(OCc2ccccc2)c2sccc2n1 13781375 DKIXYGUMLWARBT-UHFFFAOYSA-N 298.411 4.613 0 1 CJAF Clc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1 43016061 MFSPGZZFZDUNGI-UHFFFAOYSA-N 278.138 4.507 0 1 CJAF Cc1ccc2nc(Oc3ccc(Cl)cc3)c(C=O)cc2c1 72114602 VBQXHCSHONVHAE-UHFFFAOYSA-N 297.741 4.801 0 1 CJAF O=C1c2ccccc2-c2cc(CCC3CC3)nc3cccc1c23 587207821 WZLOJZAPZVFRCR-UHFFFAOYSA-N 299.373 4.789 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1N1CCCC[C@H]1C 587627197 PHYVJKOUPUSKPF-LLVKDONJSA-N 276.811 4.817 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccccc2[nH]1 587952261 NUFVZBKNVQMKTJ-IOASZLSFSA-N 272.392 4.609 0 1 CJAF Clc1ccc2c(c1)C[C@@H](CCCc1ccccc1)CO2 1772638416 SCRMLOGQYDEAKS-OAHLLOKOSA-N 286.802 4.914 0 1 CJAF CCCCCC=C[C@@H](O)CCCCCC[C@H]1CCC(=O)O1 2356560257 RAXOXVFTKUDLED-SJORKVTESA-N 296.451 4.530 0 1 CJAF CCCCCC=CCC=C[C@@H](O)CCCCCCC(=O)O 2356605116 UKRXAPMQXXXXTD-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF C(=C/[C@@H]1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1 3795454 OBORHRVWTIDYCG-OGECGYFKSA-N 289.422 4.709 0 1 CJAF in-vitro FC(F)(F)c1cccc(-c2nc3ccccc3o2)c1 28964508 YXFPRGSDFHEAFV-UHFFFAOYSA-N 263.218 4.514 0 1 CJAF CCCC/C=C\CCC/C=C/CCCOC(C)=O 59725203 FYDXSFXOPXYAPT-BIXBEFAMSA-N 252.398 4.803 0 1 CJAF Cc1cccc2c1[C@H](c1ccc3ccccc3c1)CN(C)C2 149453469 JSHASAWQPDVBRE-FQEVSTJZSA-N 287.406 4.726 0 1 CJAF CCCCCC[C@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587403918 ALFUTHDLAPXPCU-SUMWQHHRSA-N 289.419 4.518 0 1 CJAF CCOCc1c2c(c(OC)c3occ(C)c13)CCC[C@H]2C 2356562871 HIEXPOGSMYACAT-LLVKDONJSA-N 288.387 4.726 0 1 CJAF Cc1ccc(O)cc1[C@@H](C)[C@H](C)c1cc(O)ccc1C 27896260 YAQCSNHDXPFUHQ-KBPBESRZSA-N 270.372 4.622 0 1 CJAF CC[C@@H](CC[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C)[C@@H](C)OC(C)=O 29042474 MHVKVIKMZHHLCF-LMLQULGWSA-N 280.452 4.817 0 1 CJAF COc1ccc2occ(-c3ccc(Cl)cc3)c2c1 139534388 RHKGGRXEJLCVKU-UHFFFAOYSA-N 258.704 4.762 0 1 CJAF O=C(O)/C=C/C=C\C=C\CCCCCCCCCCCO 238752712 ZALZJWKAEHMXRH-QHTZXPJKSA-N 294.435 4.633 0 1 CJAF Cc1c(Cl)ccc2nc([C@@H]3CC=CC[C@H]3C)[nH]c12 587966386 FAOROLLZQWFGMJ-MWLCHTKSSA-N 260.768 4.594 0 1 CJAF N=C(N)c1ccc(-c2ccc(-c3ccccc3)s2)cc1F 1772575668 NXCMIFBJUTWPEV-UHFFFAOYSA-N 296.370 4.505 0 1 CJAF Cc1cccc(Cn2c(=S)oc3ccc(C)cc32)c1 1772626499 KFVALNDTRSKFLY-UHFFFAOYSA-N 269.369 4.629 0 1 CJAF CC1=CC[C@]2(C)CC[C@]3(CO)[C@H](C(C)C)CC[C@@H]3[C@H]2C=C1 2356552812 DEABINLVUDXHKT-UTBUEMAESA-N 288.475 4.970 0 1 CJAF C/C(=C\c1cc(C)c(O)c(C)c1)c1ccc(F)cc1 29548301 VXPAUBYOSZRWFR-DHZHZOJOSA-N 256.320 4.709 0 1 CJAF c1ccc(-c2ccc(Cc3cncc4ccccc34)cn2)cc1 96282875 LPRYWGVPSXLATN-UHFFFAOYSA-N 296.373 4.888 0 1 CJAF Cc1ccc2oc(-c3cc(F)c(F)c(Cl)c3F)nc2c1 103177197 PFOSZACDIDPKLV-UHFFFAOYSA-N 297.663 4.874 0 1 CJAF Cc1ccc2c3c(c4c(nc13)[C@H](C)CC4)-c1ccccc1C2=O 587100833 PIFWRLMVAFCSSZ-LLVKDONJSA-N 299.373 4.804 0 1 CJAF CC(C)(C)c1cccc2[nH]c(-c3ccc(CN=O)cc3)nc12 587190739 QFYCEXHTSMBVMU-UHFFFAOYSA-N 293.370 4.794 0 1 CJAF Cc1nc2cccc3c2c(c1Cc1c(F)cccc1F)CC3 587210621 SNFLKNCKQIECKH-UHFFFAOYSA-N 295.332 4.511 0 1 CJAF CCCCCC[C@H]1OC(=O)[C@@H]1CCCc1ccccc1 1857607208 MNFACDLJKWAHPB-IAGOWNOFSA-N 274.404 4.521 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cc(C)cc(Br)c2[nH]1 586892722 VVGHHCPCQHSZMU-XPTSAGLGSA-N 293.208 4.537 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2cc3cn[nH]c3cc2[nH]1 587966726 GAWSHLWDGFJOKI-GHXNOFRVSA-N 280.375 4.589 0 1 CJAF Brc1cccc(-c2[nH]cnc2-c2ccccc2)c1 653851014 WOFAMEMCQFVAGN-UHFFFAOYSA-N 299.171 4.506 0 1 CJAF CC1=C[C@H](c2c(C)cc(O)cc2O)[C@@H](C(C)C)CC1 2356572748 MZONDUHUQYTIRC-CABCVRRESA-N 260.377 4.502 0 1 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c1ccc2sc(CCC[C@H]3CN4CCC3CC4)cc2c1 27210611 DLQOQDWFQJABBK-INIZCTEOSA-N 285.456 4.566 0 1 CJAF CC[C@@H](C)c1nc(NCc2ccccc2)c2sccc2n1 29213008 PDLJOLPNFSXSSS-GFCCVEGCSA-N 297.427 4.817 0 1 CJAF Cc1cccc(-c2c(C)[nH]c3ccc(F)c(Cl)c23)n1 587631748 LJGYEZRYBXNELT-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF Cc1cc2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2c(C)n1 587970015 WZKVUUKZCSYJAS-CHWSQXEVSA-N 271.408 4.505 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cc(C)c(Br)cc2[nH]1 586890177 NLXAWLSDQLFSMX-YMTOWFKASA-N 293.208 4.537 0 1 CJAF C[C@@H]1Cc2c(nc3cccc4c3c2CC4)-c2ccccc21 587215231 JVLKPBOKOXNNAG-GFCCVEGCSA-N 271.363 4.660 0 1 CJAF O=C1C[C@H](CC2=CCCCC2)Oc2c1ccc1c2CCCC1 587522790 HCHQCUSRHLBNCX-INIZCTEOSA-N 296.410 4.790 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(N3CCCCC3)c2c1 587644302 TXQLLKQDLIULEO-ZDUSSCGKSA-N 270.420 4.980 0 1 CJAF CCC(CC)c1nc(-c2ccc(F)c(F)c2)cs1 587921978 FAXPCDZLACCGCZ-UHFFFAOYSA-N 267.344 4.992 0 1 CJAF CCc1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1 13766647 YKICXCKVEJORPH-UHFFFAOYSA-N 279.383 4.576 0 1 CJAF COc1cccc(Oc2cc(C)nc(-c3ccccc3)c2)c1 95579299 DCBQPDIKYSSVDF-UHFFFAOYSA-N 291.350 4.858 0 1 CJAF Clc1ccc(Nc2nc(-c3ccccc3)ns2)cc1 103181262 OAEAWAAFMXHJBN-UHFFFAOYSA-N 287.775 4.602 0 1 CJAF CC1(C)c2nc3cccc4c3c(c2[C@H]1c1ccccc1)CC4 587213600 KUYDYYMBBRGBLN-LJQANCHMSA-N 285.390 4.757 0 1 CJAF Cc1ccc(Cl)c(C(=O)c2coc3ccccc23)c1F 587280773 AOSLTIBZCNYWHC-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF CC1=C[C@H](C)C[C@H]([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)C1 963099499 HOHMLVDRYBGDSM-JQIPDMGMSA-N 299.433 4.880 0 1 CJAF CCOC(=O)C=C(C)C=CC[C@@H](C)CCCC(C)C 1857627296 FYQGBXGJFWXIPP-HNNXBMFYSA-N 266.425 4.905 0 1 CJAF CC=C1C2=COC[C@@H]2CC(=O)[C@@H]1[C@@]1(C)CCCC(C)(C)C1 2356567552 YUROPXDMNXQDNI-IRWQIABSSA-N 288.431 4.659 0 1 CJAF Cc1cc(C)cc(Nc2nccc(-c3ccsc3)n2)c1 26644483 IQSVVNQSBQDJHW-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF Clc1ccc(Cl)c([C@H]2CC[C@H]3CCCCN32)c1 26720426 MLGBWCZDFFRLEB-BXUZGUMPSA-N 270.203 4.683 0 1 CJAF c1ccc2c(c1)[nH]c1nccc(NCC3CCCCC3)c12 40972774 FBMCELAUISBYCP-UHFFFAOYSA-N 279.387 4.708 0 1 CJAF C[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2)[C@@H]1C 238762933 WLJYTMADBMAYPY-DTTOXWODSA-N 252.357 4.771 0 1 CJAF CCCC/C=C/c1nc2cc(Br)cc(C)c2[nH]1 587964880 DPYWRIAGHIYHSG-VOTSOKGWSA-N 293.208 4.837 0 1 CJAF Cc1cc(C)cc(Nc2nccc(-c3cccs3)n2)c1 26656718 KWNNDUFZAZZVGE-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF c1ccc([C@@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN23)cc1 28567833 JIOFRZLMAPMCJC-OALUTQOASA-N 288.394 4.602 0 1 CJAF O=c1oc2ccc(Cl)cc2cc1-c1ccc(Cl)cc1 38981639 RDFPNAZHTYWRIG-UHFFFAOYSA-N 291.133 4.767 0 1 CJAF Clc1cccc2c1[C@H](Nc1nc3ccccc3[nH]1)CCC2 40866902 JYVJZLHVBHWWNS-OAHLLOKOSA-N 297.789 4.706 0 1 CJAF CN(Cc1coc(-c2ccccc2Cl)n1)c1ccccc1 64399347 MELYGYFYGFHMSD-UHFFFAOYSA-N 298.773 4.631 0 1 CJAF CCC/C=C/C/C=C/C=C/CNc1ccc(C(=O)O)cc1 73291949 KRNYTZGIFCFUGQ-FAMOWBKMSA-N 285.387 4.656 0 1 CJAF c1ccc(-c2ccc(CC[C@@H]3CN4CCC3CC4)cc2)cc1 3795456 DZTCLALNSKOSGM-OAQYLSRUSA-N 291.438 4.628 0 1 CJAF in-vitro CCCC/C=C/[C@@H](NC(=O)c1ccccc1)c1ccccc1 5977949 ZAYOCMDTYQMKTE-KZIRBZLESA-N 293.410 4.904 0 1 CJAF COC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@@H]2CC[C@@H]1C2 100861322 MMQIRPMTFUSCNV-BYNBJNPRSA-N 294.394 4.533 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccc(Cl)nc2[nH]1 586902642 DZDIXUYPOYOFAZ-UHFFFAOYSA-N 297.745 4.587 0 1 CJAF Clc1cc2c(s1)Cc1c-2nc2cccc3c2c1CC3 587358639 DTLKTGWTNQWXJY-UHFFFAOYSA-N 283.783 4.620 0 1 CJAF Cc1cc(O)cc(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 2356284057 LZYNDMZLGOSHSZ-JCURWCKSSA-N 262.393 4.540 0 1 CJAF C(=C/[C@@H]1CCC[C@@H](/C=C/c2ccccc2)N1)\c1ccccc1 13671755 KKRDSQWCVVJEHB-GWSVNSCUSA-N 289.422 4.924 0 1 CJAF C/C(=C\c1ccc(C(F)(F)F)cc1)c1cc(O)cc(O)c1 40422944 ZWCWIYZZQPFRBQ-UXBLZVDNSA-N 294.272 4.677 0 1 CJAF FC(F)(F)c1ccc2cc3n(c2c1)CCc1ccccc1-3 45300812 NMERDBNCYYDAQE-UHFFFAOYSA-N 287.284 4.883 0 1 CJAF CC[C@@H](C)CC(=O)c1coc2ccc(Cl)cc12 587276167 LZDPUXNKIJTJTP-SECBINFHSA-N 250.725 4.705 0 1 CJAF COc1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587632890 MNALFYVCCHTLGD-UHFFFAOYSA-N 275.710 4.636 0 1 CJAF CCCC/C=C/c1nc2cc(Cl)c(F)cc2[nH]1 587964608 ACEWXBLBLOXBTE-AATRIKPKSA-N 252.720 4.559 0 1 CJAF CCc1cccc(NC(=N)Nc2cc(CC)cc(CC)c2)c1 27430462 FXLCRUHKZXKJJP-UHFFFAOYSA-N 295.430 4.833 0 1 CJAF Cc1ccc(CNc2nccc3c2[nH]c2ccccc23)cc1 72176686 MZJMXRVALQPDRI-UHFFFAOYSA-N 287.366 4.637 0 1 CJAF c1ccc(Nc2nccc3[nH]c(-c4ccccc4)cc23)cc1 618012304 AMXPYKLAJKWNHI-UHFFFAOYSA-N 285.350 4.974 0 1 CJAF CCCCCC[C@H]1OC(=O)[C@H]1CCCc1ccccc1 1857607207 MNFACDLJKWAHPB-DLBZAZTESA-N 274.404 4.521 0 1 CJAF CCCCCC=CCC=CCCCC(=O)OCC 2356546875 UHRNCGFBWFZBLC-UHFFFAOYSA-N 252.398 4.803 0 1 CJAF CC[C@@H](N)c1ccc(Cl)c(Oc2ccccc2)c1F 89469771 QGNCSBUPDDCXSH-CYBMUJFWSA-N 279.742 4.681 0 1 CJAF in-vitro C/C=C/C=C\C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O 111362211 ZKBCBIRBLMTSPC-OJALGESOSA-N 298.382 4.565 0 1 CJAF CO[C@H]1CCCc2nc(Nc3ccc(Cl)cc3)sc21 1857648984 LHJBEOBFAGOTMR-LBPRGKRZSA-N 294.807 4.564 0 1 CJAF CC(=O)c1cc(CC=C(C)CCC=C(C)C)c(O)cc1O 2356283855 DUYPAPVNWICAPG-UHFFFAOYSA-N 288.387 4.536 0 1 CJAF C(=C\[C@H]1CCCN(CCc2ccccc2)C1)\c1ccccc1 29322861 YKCREYMJRACNJN-DZFTYQQFSA-N 291.438 4.655 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13CC(=O)[C@]4(C)C[C@@H]1[C@@]23C4 101673730 XPZKCQUJPRWCID-DTVKZUOLSA-N 286.459 4.988 0 1 CJAF Cc1c(-c2ccc(O)c(F)c2)[nH]c2ccc(F)c(Cl)c12 587629409 OPLKXNLTPJRHJT-UHFFFAOYSA-N 293.700 4.781 0 1 CJAF CCCC/C=C(\C)c1c(C)cc(C)c[n+]1CCCC 1911585323 CGERCAWYBXVNNF-LFIBNONCSA-N 260.445 4.985 0 1 CJAF CCc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12 13645192 QYUUNIHMDGHUKF-UHFFFAOYSA-N 282.314 4.620 0 1 CJAF CC(C)(C)c1ccc(S/C=C\C(=O)OCC2CC2)cc1 103244532 FQCOXGKISPKWIR-KHPPLWFESA-N 290.428 4.543 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C(F)F)c(C(C)=O)c2c1 587643889 YFGICDZAHGPCBO-MRVPVSSYSA-N 265.303 4.822 0 1 CJAF CSc1ccc2nc(C(C)(C)c3ccccc3C)[nH]c2c1 587955998 XVFQMMABKMXPLF-UHFFFAOYSA-N 296.439 4.919 0 1 CJAF C[C@@]12CCCCN1C[C@@H](c1ccccc1)c1ccccc12 29238102 DMGWQPOLJPEDDR-ICSRJNTNSA-N 277.411 4.533 0 1 CJAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C[C@@H]4[C@H](C[C@@H]21)[C@]4(C)C3 238759527 DVXUPVLGDAAEFK-POPRDNRNSA-N 286.459 4.844 0 1 CJAF Cc1cc2nc(-c3coc4cc(F)ccc34)[nH]c2cc1C 587175822 WWEKOICBSGHQGL-UHFFFAOYSA-N 280.302 4.732 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](C)(CC(C)(C)C)CC2=O 587487736 HCBOCKMLRNRHFB-GOSISDBHSA-N 290.403 4.505 0 1 CJAF Clc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12 1857597357 BMTVONJKUQBSKY-UHFFFAOYSA-N 280.758 4.893 0 1 CJAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@H](C)C1)[C@H]32 2356443045 YQAGYTQXUDVZAQ-UAOJZALGSA-N 294.442 4.695 0 1 CJAF CC=C1[C@@H]2[C@H](CC[C@@H]1[C@]1(C)CCCC(C)(C)C1)CO[C@H]2O 2356802669 SNIUQUKREWBQNU-IIZQIQNSSA-N 292.463 4.530 0 1 CJAF Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCCC[C@@H]32)cc1 14972397 SHUMXHZGMOYSRM-GJYPPUQNSA-N 296.366 4.505 0 1 CJAF Cc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2cc1C 587153348 YVYOUSVYKRHJEM-QWHCGFSZSA-N 298.336 4.729 0 1 CJAF c1csc([C@H]2C[C@@H]2c2cc3c4c(cccc4n2)CC3)c1 587361216 SKTFVADRQWLFLS-KBPBESRZSA-N 277.392 4.666 0 1 CJAF CC(C)Nc1c(-c2ccccc2)[nH]c2cc(F)ccc12 587635525 MWACZPYKAHXJCM-UHFFFAOYSA-N 268.335 4.794 0 1 CJAF CC(=O)c1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1 587969243 XCGGKNQQAVDPOP-BENRWUELSA-N 282.387 4.749 0 1 CJAF Oc1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587969785 WXRJDYHXIIFPSV-VAWYXSNFSA-N 286.334 4.592 0 1 CJAF O=C(O)CCCC=CCCCCC[C@H]1C=CCC1 2356378579 PHYNYMPVHVOTAN-HNNXBMFYSA-N 250.382 4.714 0 1 CJAF CC[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12 13801915 GRPFNZUEASKUTO-JBACZVJFSA-N 291.438 4.627 0 1 CJAF Cc1cc(-c2csc(-c3cccc(O)c3)c2)ccc1O 45255595 STFVOGWUKNAWOF-UHFFFAOYSA-N 282.364 4.802 0 1 CJAF in-vivo COc1cncc(-c2ccc3ccc(OC)cc3c2Cl)c1 96282817 VEDXLNFHAQEVMU-UHFFFAOYSA-N 299.757 4.572 0 1 CJAF C[C@]12N[C@@H](Cc3ccc(-c4ccccc4)cc31)c1ccccc12 100649141 HGQLLIBHYSBEOQ-FCHUYYIVSA-N 297.401 4.818 0 1 CJAF C[C@@H](SCc1ccccc1)c1nc2cccc(F)c2[nH]1 586963913 RWZRIXUGBNPAFK-LLVKDONJSA-N 286.375 4.696 0 1 CJAF c1cnc2ccc(-c3cc4c5c(cccc5n3)CC4)cc2c1 587211185 ATICDUMQWIGVGW-UHFFFAOYSA-N 282.346 4.549 0 1 CJAF C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)c(OC)c1)O2 13340032 FCFVMNGCSPIORZ-YZAYTREXSA-N 296.366 4.671 0 1 CJAF endogenous,in-man FC(F)(F)c1cccc2nc(/C=C\c3ccsc3)[nH]c12 587025672 MIVQYAMSBQZYGO-PLNGDYQASA-N 294.301 4.814 0 1 CJAF Cc1c([C@@H](C)c2ccccc2)nc2cccc3c2c1CC3 587212477 AXQDQCPMEHBDEF-ZDUSSCGKSA-N 273.379 4.794 0 1 CJAF CCc1c(CCc2ccccc2)nc2cccc3c2c1CC3 587214260 PZKTVTQQAVMUPF-UHFFFAOYSA-N 287.406 4.681 0 1 CJAF CN(C/C=C/c1ccccc1F)Cc1cccc2ccoc12 653875522 IQMSOEDFHXVBBO-WEVVVXLNSA-N 295.357 4.717 0 1 CJAF Fc1ccc2[nH]c(Cc3c[nH]c4c(F)cccc34)cc2c1 1857611498 KEZWBVBCRCZTMY-UHFFFAOYSA-N 282.293 4.518 0 1 CJAF CC[C@@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1C 6371546 UGIZFEGQSXWSAF-HZCDGDGTSA-N 258.405 4.884 0 1 CJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1Cl 103174454 ZUIFMWSKJRWNKP-DVOMOZLQSA-N 294.822 4.958 0 1 CJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccccc2[nH]1 587952263 NUFVZBKNVQMKTJ-XEZPLFJOSA-N 272.392 4.609 0 1 CJAF CC1=C[C@H](C)C[C@H]([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)C1 963099506 HOHMLVDRYBGDSM-XGJBHWFVSA-N 299.433 4.880 0 1 CJAF C=Cc1csc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c1 1857636337 YDAMKPMTJDJJFE-XABYNWHXSA-N 275.461 4.551 0 1 CJAF CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1 2356517016 TWCMDSRVYIRBCV-UHFFFAOYSA-N 287.447 4.804 0 1 CJAF COc1ccc(O)cc1CC=C(C)CCC=C(C)C 2356658021 BRUZURWUCYVNIU-UHFFFAOYSA-N 260.377 4.636 0 1 CJAF CC1(C)CC(=O)c2cc3n(c2C1)CCc1cc(Cl)ccc1-3 40394147 SXSHQOPJDZBLTC-UHFFFAOYSA-N 299.801 4.520 0 1 CJAF COc1c(Cc2ccccc2)c(C)nc2ccc(Cl)cc12 64540846 FXRONOAZSFKVSX-UHFFFAOYSA-N 297.785 4.796 0 1 CJAF CC[C@H](C)Nc1cc(-c2ccc(C(C)(C)C)cc2)ncn1 82161565 QKDZDAMYMUNBRU-ZDUSSCGKSA-N 283.419 4.652 0 1 CJAF c1ccc(-c2cccc(-c3cnc4ccccc4n3)c2)cc1 96915128 CQOVQWUQBASBRE-UHFFFAOYSA-N 282.346 4.964 0 1 CJAF Cc1ccc(C)c2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc12 586886891 GYCJHQOPQHERQH-UZLBHIALSA-N 288.394 4.551 0 1 CJAF CSc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586893317 XHWXPPINPFAPRG-XBPIAWKYSA-N 298.455 4.753 0 1 CJAF CC(C)(C)c1ccc(-c2cc3c4c(cccc4n2)CC3)o1 587216283 YNNLBXVRYIBELK-UHFFFAOYSA-N 277.367 4.891 0 1 CJAF O=C(c1ccc(F)s1)c1coc2ccc(Cl)cc12 587279330 RSOXGNZJKNNZBI-UHFFFAOYSA-N 280.707 4.518 0 1 CJAF CCOC(=O)c1c(C(F)F)[nH]c2ccc([C@@H](C)CC)cc12 587640996 HUUHTOWELCARDI-VIFPVBQESA-N 295.329 4.796 0 1 CJAF CC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)C1 2356321468 QAIMFJMXMJSLSI-FLIUJYPFSA-N 288.475 4.946 0 1 CJAF FC(F)(F)c1cccc(-c2nc(-c3ccccc3)c[nH]2)c1 40394664 KRKOFVVSRRVGDY-UHFFFAOYSA-N 288.272 4.763 0 1 CJAF CCCCC[C@@H](C)NCc1coc(-c2cccc(C)c2)n1 72183085 VFIMSYSYCQHAQM-OAHLLOKOSA-N 286.419 4.708 0 1 CJAF Cc1ccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2c1 587175156 RFBRACYMXFCGAJ-UHFFFAOYSA-N 299.736 4.812 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1N1CCC[C@@H](C)C1 587626723 HMMIYKAGOIPUSF-SNVBAGLBSA-N 276.811 4.674 0 1 CJAF CCCC/C=C/c1nc2ccc(OC(F)(F)F)cc2[nH]1 587964727 BPQQWHPHDZGZNR-AATRIKPKSA-N 284.281 4.665 0 1 CJAF CC1=CCCC(C)(C)[C@H]1/C=C/[C@@](C)(O)c1ccsc1 49054015 KDCJSWWEOMMHQM-LEJBJHNTSA-N 276.445 4.894 0 1 CJAF Cc1cc(O)cc2c1O[C@](C)(CCCC(C)C)CC2 202035583 RRRVKRHLTVWNMO-QGZVFWFLSA-N 262.393 4.611 0 1 CJAF C=Cc1ccc(-c2nc3c(F)cc(Cl)cc3[nH]2)cc1 586879850 AAAXQJALEHXUFM-UHFFFAOYSA-N 272.710 4.665 0 1 CJAF Cc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1C 587084483 NPRBJZPDGSKAKZ-UHFFFAOYSA-N 292.169 4.549 0 1 CJAF CC(C)(C)c1cccc2nc(COc3ccc(F)cc3)[nH]c12 587169071 RXCUMEHWCFLDEZ-UHFFFAOYSA-N 298.361 4.579 0 1 CJAF c1ccc(C[C@@H]2CCc3nc4cccc5c4c(c32)CC5)cc1 587215786 UYWZYCMCRUGNEN-INIZCTEOSA-N 285.390 4.606 0 1 CJAF CCc1cc(-c2cc3ccc(O)cc3s2)ccc1O 13472833 ARGUEPADMHUSFC-UHFFFAOYSA-N 270.353 4.542 0 1 CJAF CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)C[C@H](O)C[C@@]13C 95912243 FKJQVPKQBRWJPK-BUJXUYPKSA-N 288.475 4.946 0 1 CJAF biogenic,in-vitro Cc1nc2cccc3c2c(c1C(C)C)-c1ccccc1C3=O 587206898 PBOMNSDVZDLEJJ-UHFFFAOYSA-N 287.362 4.878 0 1 CJAF Cc1cccc(Cc2nc(-c3ccc(F)cc3)cs2)c1 587923105 OWJHJJHRJCMJLI-UHFFFAOYSA-N 283.371 4.848 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587968298 YXZNXWYGZABEOH-RKDXNWHRSA-N 298.283 4.791 0 1 CJAF CC(C)CCCC=CCCC=CCCCC(=O)O 2356333258 PKYKYVUOJCITJQ-UHFFFAOYSA-N 252.398 4.960 0 1 CJAF CCOc1ccc(Cc2ccc3ccccc3c2O)cc1 27205568 YYFKPFDHALEREI-UHFFFAOYSA-N 278.351 4.535 0 1 CJAF CN1[C@H]2CC[C@@H]1C=C(c1ccc3c(c1)Cc1ccccc1-3)C2 28567292 WCMJUQVXFGLIRF-MOPGFXCFSA-N 287.406 4.508 0 1 CJAF CCC(CC)(c1ccc(O)cc1)c1ccc(O)c(C)c1 96923026 VTTANUVAMUFTFI-UHFFFAOYSA-N 270.372 4.512 0 1 CJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCN(C)CCO 1862112 KRCONAOEGXJNMF-NWLVNBMCSA-N 293.495 4.720 0 1 CJAF c1ccc2c(c1)CCC[C@H]1CN(C3CCCCC3)CC[C@@H]21 13455476 WUIUYDKHVQFQDG-FXAWDEMLSA-N 283.459 4.761 0 1 CJAF O=C(O)CCCCc1ccc(CCCc2ccccc2)cc1 26936749 PUIMCJJLQCLDBX-UHFFFAOYSA-N 296.410 4.659 0 1 CJAF c1ccc(NCc2ccccc2CNc2ccccc2)cc1 28863048 DUFOCPLFMQSMJA-UHFFFAOYSA-N 288.394 4.911 0 1 CJAF O=C1Nc2ccc(Cl)cc2CN1CCC1CCCCC1 45372991 GEEYUONLASMZIK-UHFFFAOYSA-N 292.810 4.658 0 1 CJAF CN(C)C(C)(C)CCCc1ccc(C(C)(C)C)cc1 49036495 GLWPTKFEZHINHE-UHFFFAOYSA-N 261.453 4.647 0 1 CJAF CCCC1=Nc2ccccc2C[C@@H](c2ccccc2)N1C 101277777 MEXWHRCKFATFNI-SFHVURJKSA-N 278.399 4.746 0 1 CJAF Clc1ccccc1-c1nc(-c2nc3ccccc3[nH]2)co1 587060397 DVNNHTXPLOEOOG-UHFFFAOYSA-N 295.729 4.538 0 1 CJAF Cc1ccc2c3c(c4c(nc13)CC[C@H]4C)-c1ccccc1C2=O 587100374 IGHNTZYNBAYGIF-LLVKDONJSA-N 299.373 4.804 0 1 CJAF Cc1c(-c2ccc(Cl)cc2O)nc2cccc3c2c1CC3 587209240 LKAYGPFXVWYBFS-UHFFFAOYSA-N 295.769 4.668 0 1 CJAF CN(CC/C=C/c1ccccc1)Cc1cccc2ccoc12 653884779 WCWBJGQTPAWFCT-BJMVGYQFSA-N 291.394 4.968 0 1 CJAF Cc1sc2c(c1C)CCN[C@@]2(C)[C@H](C)C1CCCCC1 963027239 PWEHRUWUCKUVNC-ACJLOTCBSA-N 291.504 4.942 0 1 CJAF C[C@H](CO)c1ccc2c(c1)CC[C@@H]1C(C)(C)CCC[C@@]21C 2356329492 GGZQEZGFAGIZCJ-DJKXOVBDSA-N 286.459 4.813 0 1 CJAF c1ccc2c(c1)CCC[C@@H]2CCCCN1CCCCC1 13759839 NIAFRKMTDVYMFZ-SFHVURJKSA-N 271.448 4.763 0 1 CJAF CCCCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@@H]2CCCC)N1 28003476 BTKHRQIWTGOESJ-YDZRNGNQSA-N 295.511 4.799 0 1 CJAF C[C@@]1(c2ccccc2)CC(CCCc2ccccc2)=NO1 36461373 ZNPHJIGBWKXMGP-IBGZPJMESA-N 279.383 4.701 0 1 CJAF CC[C@@H](C)CCCCCCCCCCC[C@@H](O)CO 2356562758 CJMIEWKHFLKICK-IAGOWNOFSA-N 272.473 4.677 0 1 CJAF CCCCC[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1 45244932 OROOSQVGDDDAFY-OAHLLOKOSA-N 295.854 4.860 0 1 CJAF in-vivo C=C/C=C/C=C\CCCCCCCCOC(C)=O 59725241 WPJGJVIVVQDMIG-DEQVHDEQSA-N 250.382 4.579 0 1 CJAF c1cc(-c2[nH]c(-c3ccncc3)c3c2[C@@H]2CC[C@@H]3C2)ccn1 100869699 FFXNDPPBECHBAJ-HUUCEWRRSA-N 287.366 4.503 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586887030 FEOFEAQHMSAOOJ-AMIZOPFISA-N 286.272 4.624 0 1 CJAF CCC[C@H](c1nc2cc(Cl)cc(F)c2[nH]1)C(C)C 587954797 FUTXDNMSKKWPOF-JTQLQIEISA-N 268.763 4.895 0 1 CJAF C1=CCCCCCC[n+]2cccc(c2)CCCCCC1 1857626525 ZILIUGSYNAHCPV-UHFFFAOYSA-N 272.456 4.987 0 1 CJAF CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](c1ccccc1)C2 1911571869 DGZJSAYDKDDZNL-JKSUJKDBSA-N 284.399 4.772 0 1 CJAF CCCCC(=O)Nc1cc(Cl)c(Cl)cc1NCC 4018772 ICRNQIHJUPBYLW-UHFFFAOYSA-N 289.206 4.554 0 1 CJAF C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C 4692025 LFCXTTKVDPTRKF-ZOFHRBRSSA-N 274.448 4.700 0 1 CJAF COc1ccc([C@H](c2ccc(O)cc2)c2cccs2)cc1 29130939 HHTSSSRAILAYRY-SFHVURJKSA-N 296.391 4.643 0 1 CJAF CC1=Nc2ccc(Cl)cc2C[C@@H](c2ccccc2)N1C 100888452 JMISQCVGJXTELH-KRWDZBQOSA-N 284.790 4.619 0 1 CJAF CCc1ccccc1C(=O)c1coc2ccc(Cl)cc12 587276465 QHTHAUQGVIRBCQ-UHFFFAOYSA-N 284.742 4.880 0 1 CJAF CC[C@]1([C@@H]2CC2(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587522506 IHYVMOKBZQYHEP-YLJYHZDGSA-N 298.426 4.726 0 1 CJAF CC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587632952 PNWFGMQFTHPRJC-UHFFFAOYSA-N 287.721 4.830 0 1 CJAF CC/C(=C/c1nc2ccccc2[nH]1)c1ccc(C)cc1 587966452 HRZMCPVHLSIVIB-OWBHPGMISA-N 262.356 4.822 0 1 CJAF CCC[C@H](C)[C@H]1NCCc2cccc(-c3ccccc3)c21 962668244 PKWVRYSFWPPZTL-MGPUTAFESA-N 279.427 4.977 0 1 CJAF Cc1cccc(Nc2nccc(-c3sccc3C)n2)c1 26650022 LWNLCGIRFBVKCD-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF c1ccc(CCC[C@H]2CCC[C@@H](Cc3ccccc3)N2)cc1 40846021 QAJQGRZUDDKFKK-SFTDATJTSA-N 293.454 4.763 0 1 CJAF Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1 299828919 OSTIXKKSSZMBPY-UHFFFAOYSA-N 280.758 4.893 0 1 CJAF CC(=O)c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586879956 JPXALGLUOCWXNC-UHFFFAOYSA-N 290.366 4.700 0 1 CJAF Cc1cccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc12 587034844 ZNJXNNJZXQGJOP-SNVBAGLBSA-N 282.412 4.725 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 5733756 WTHUMSLQUHCWCH-CMKODMSKSA-N 286.459 4.811 0 1 CJAF biogenic,in-vitro CC[C@@H](O)/C=C/C=C\C/C=C\CCCCCCCC(=O)O 14494723 ILSZLGCGBGSHFR-SVBMXQAXSA-N 294.435 4.631 0 1 CJAF endogenous,in-man COc1cc(OC)c2cc3occ(C)c3c(C)c2c1C 14822661 KISFBQINOZBWQB-UHFFFAOYSA-N 270.328 4.528 0 1 CJAF Fc1ccc2[nH]c(CCCC3CCCCC3)nc2c1 299841297 ZBLHYPIFUVJPNR-UHFFFAOYSA-N 260.356 4.605 0 1 CJAF Cc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1C 587153374 ZESSAXULJAVMLU-QWHCGFSZSA-N 298.336 4.729 0 1 CJAF CCCCc1nc2cccc3c2c(c1CCC)CC3 587212622 CAKSCQTYERHGEJ-UHFFFAOYSA-N 253.389 4.629 0 1 CJAF Clc1ccc2c(c1)Cc1c-2nc2cccc3c2c1CC3 587209635 VBQAEZXQRZKDHK-UHFFFAOYSA-N 277.754 4.558 0 1 CJAF COc1cccc(/C=C/c2cc3c4c(cccc4n2)CC3)c1 587213174 GGVBULVLVHJNAP-DHZHZOJOSA-N 287.362 4.512 0 1 CJAF CC[C@@H](C)Nc1cc(Oc2ccc3ccccc3c2)ncn1 82067494 DBLRYYHHVZNAQA-CYBMUJFWSA-N 293.370 4.633 0 1 CJAF CCCN1C(C)=Nc2ccccc2C[C@H]1c1ccccc1 100883492 GULYYMRRYCWEQR-IBGZPJMESA-N 278.399 4.746 0 1 CJAF C[C@H](O)CC/C=C/C=C/C=C/CCCCCCCC(=O)O 238762468 IULIULPFRYVHEC-NPKPDQJNSA-N 294.435 4.631 0 1 CJAF FC(F)(F)c1cc(Cl)c2[nH]c(C3=CCCC3)nc2c1 586883688 KWRIVFBJWWIOHN-UHFFFAOYSA-N 286.684 4.802 0 1 CJAF Cc1[nH]c2ccccc2c1-c1cc2c3c(cccc3n1)CC2 587212153 OWNBVGFFMSEHEQ-UHFFFAOYSA-N 284.362 4.790 0 1 CJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1C3=CCC[C@@]3(C)CC[C@@H]12 2356341690 USFFKSLFSYXDCE-SQXVBZLISA-N 274.448 4.700 0 1 CJAF CCCCC[C@@H]1C=C[C@@H](CCCCCCC(=O)O)[C@@H](O)C1 2356369802 IMFKTHUZGVQOAQ-ZACQAIPSSA-N 296.451 4.545 0 1 CJAF CC(=Cc1nc(O)c2ccccc2n1)C[C@H](C)CC(C)C 2356693591 KKBSGIMIHOQYIB-CYBMUJFWSA-N 284.403 4.811 0 1 CJAF COC(=O)O[C@H](C)CC/C=C(\C)CCC=C(C)C 27740379 FGTOVZDIQPKMGE-JWAFFJSPSA-N 254.370 4.631 0 1 CJAF CN(C)C1=C2C=CC=C[C@@H]2/C(=C2/C=Cc3ccccc32)C=C1 38142109 UNSPDTPVYIUDOF-JLMFCZBYSA-N 285.390 4.595 0 1 CJAF Cc1cc(C)c2c(c1)N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21 49019389 ZXUOMNWZGRMTGY-VDGAXYAQSA-N 293.410 4.938 0 1 CJAF C[C@H](N=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 169693866 HFGJTGFRDGRPSJ-JTQLQIEISA-N 263.381 4.815 0 1 CJAF Fc1c([C@@H]2N=CNc3ccccc32)sc2ccccc12 205561725 HTWSOEHAMKMYPT-OAHLLOKOSA-N 282.343 4.584 0 1 CJAF COc1ccc(-c2c(C)[nH]c3cc(F)ccc23)cc1Cl 587632749 KIUFDBUUGCIOMV-UHFFFAOYSA-N 289.737 4.944 0 1 CJAF CCCCc1cc2nn(-c3ccccc3)cc2c(C(C)C)n1 1857767294 XMHIYVWIHIAPCU-UHFFFAOYSA-N 293.414 4.887 0 1 CJAF CC(=O)CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O 2356498308 QIMVLWYRLMXOML-UHFFFAOYSA-N 292.419 4.840 0 1 CJAF CCCCCC=CCc1[nH]c2ccccc2c(=O)c1C 2356634560 HROARYQHAQCVQN-UHFFFAOYSA-N 269.388 4.516 0 1 CJAF CCCCCCc1ccccc1OCCN(CC)CC 5792457 FMALAXVQSYCBOO-UHFFFAOYSA-N 277.452 4.530 0 1 CJAF CC(C)c1cc2c(cc1O)C1=CCCC(C)(C)[C@H]1CC2=O 14492729 XHMVYEBKUJRROR-INIZCTEOSA-N 284.399 4.922 0 1 CJAF CC1=CC(C)(C)N(Cc2ccc(C)cc2)c2ccc(O)cc21 45300477 VWLCXBULZCVZHP-UHFFFAOYSA-N 293.410 4.903 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccc(F)cc2[nH]1 586904409 VIFLCDOGAPZCLG-UHFFFAOYSA-N 280.302 4.678 0 1 CJAF CCC[C@@H]1OC(=O)[C@H]1CCCCc1ccc2ccccc2c1 1857586061 ZOLASADGOOSOHW-OALUTQOASA-N 296.410 4.894 0 1 CJAF Cc1ccc([C@@H](c2ccc(C)o2)c2ccccc2O)cc1 5546303 JWYKRTTYTMTMKI-LJQANCHMSA-N 278.351 4.782 0 1 CJAF biogenic CCCC1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2 26968736 BSQZXSONCHUAJX-KGLIPLIRSA-N 278.399 4.593 0 1 CJAF FC(F)(F)c1ccccc1Nc1noc2ccccc12 45291539 UNNTZHMGTYIUTH-UHFFFAOYSA-N 278.233 4.590 0 1 CJAF C[C@@H]1C(=O)C[C@@H](C(C)(C)C)N(C(C)(C)C)[C@@H]1C(C)(C)C 103221711 UTFWMPBJWUBOMO-SNPRPXQTSA-N 281.484 4.525 0 1 CJAF CC[C@@H]1[C@@H]2CCc3cc(C)ccc3[C@@H]2CC[C@@]1(C)C(=O)O 2356576174 PXDOPCUGMIBUMO-DODZYUBVSA-N 286.415 4.552 0 1 CJAF CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2 13779218 QDHZXGMIXINGGX-UHFFFAOYSA-N 286.415 4.682 0 1 CJAF CN1CCCC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 13862728 YKKPUIDGSXNPRO-SFHVURJKSA-N 290.410 4.992 0 1 CJAF in-vivo Cc1ccc(C)c(/C=C/c2cc(C)c(O)c(C)c2)c1 29556451 HBERSQLHJGYHNJ-BQYQJAHWSA-N 252.357 4.796 0 1 CJAF CCC(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@H](C)[C@]21C 238744660 SQDGWITYLAENDE-RPLLJCPNSA-N 290.403 4.581 0 1 CJAF C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253665635 PTPHNYFLJRHMHK-CABLIKTCSA-N 274.448 4.700 0 1 CJAF C=Cc1ccc(-c2nc3cc(F)c(Cl)cc3[nH]2)cc1 586882019 QYENYBVGKOIGLY-UHFFFAOYSA-N 272.710 4.665 0 1 CJAF Cc1c(Cl)ccc2nc(C3(F)CCCCC3)[nH]c12 587131620 QHFKOTQDURMELQ-UHFFFAOYSA-N 266.747 4.654 0 1 CJAF CC1=CC[C@@H](c2nnc(C)o2)[C@@H](c2ccc(Cl)cc2)C1 209430 YWMNEGVRHHKARE-HUUCEWRRSA-N 288.778 4.639 0 1 CJAF C=C(c1ccc(Cl)cc1)c1cc(CC)ccc1O 28761939 IVBGBJBTBVHWDR-UHFFFAOYSA-N 258.748 4.670 0 1 CJAF CCCCOCCOc1ccc(Oc2ccccc2)cc1 103184543 JXENVKYPVSMCFX-UHFFFAOYSA-N 286.371 4.674 0 1 CJAF C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]43C)[C@@H]1CCC2=O 299848966 YJDYCULVYZDESB-UPHDCGPKSA-N 274.448 4.988 0 1 CJAF C[C@@H]1CCc2sc(-c3nc4c(F)cccc4[nH]3)cc2C1 587033884 ODZRCAIMPLFZPZ-SECBINFHSA-N 286.375 4.555 0 1 CJAF Nc1cc(-c2nc3ccc(Cl)cc3[nH]2)c2ccccc2c1 587251533 INITTYJPXGVJQK-UHFFFAOYSA-N 293.757 4.619 0 1 CJAF CCCC/C=C\c1nc2ccc(F)c(Br)c2[nH]1 587965831 PRPISTGSCBPZKQ-WAYWQWQTSA-N 297.171 4.668 0 1 CJAF C/C(=C\c1nc2c(C)cnc(Cl)c2[nH]1)C1CCCCC1 587968198 PXFYOLCKEVQGNW-CSKARUKUSA-N 289.810 4.903 0 1 CJAF COc1cc2c([nH]c3ccc(C)cc32)c2c1OC(C)(C)C=C2 14684045 JVDAVWSHSPGSPG-UHFFFAOYSA-N 293.366 4.822 0 1 CJAF C[C@@H]1C(=O)C[C@@H](C(C)(C)C)N(C(C)(C)C)[C@H]1C(C)(C)C 103221705 UTFWMPBJWUBOMO-VHDGCEQUSA-N 281.484 4.525 0 1 CJAF CCCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099522 LPCIXNOSVNKQMZ-UHFFFAOYSA-N 287.362 4.707 0 1 CJAF CC[C@@H](Oc1ccccc1F)c1nc2cccc(C)c2[nH]1 587155553 MBXXNEPDIAOCSJ-CQSZACIVSA-N 284.334 4.541 0 1 CJAF C[C@@H]1CCCC[C@H]1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526106 QXTXAAQQHNLPKV-ZXYWRSMDSA-N 298.426 4.726 0 1 CJAF N=C(/C=C(O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 618003026 HNXSJSPSMHAOKG-AKJXUXKYSA-N 290.577 4.532 0 1 CJAF O=C(O)CCc1ccc2[nH]c(-c3ccccc3Cl)cc2c1 1857634539 MTDCMKDTOCOJIQ-UHFFFAOYSA-N 299.757 4.506 0 1 CJAF Clc1ccc2c(c1)CCNc1cccc(Cl)c1O2 26399511 OYIJVQQZLZDDEJ-UHFFFAOYSA-N 280.154 4.754 0 1 CJAF CN(C)c1ccc(-n2c3ccccc3c3ccccc32)cc1 59699588 AQURZBGESYJYDQ-UHFFFAOYSA-N 286.378 4.850 0 1 CJAF C/C=C/C=C/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O 2006747 ZKBCBIRBLMTSPC-ZAJAATJQSA-N 298.382 4.565 0 1 CJAF C[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2 5751597 JYIBHRYCLGOABJ-WXYKMOQMSA-N 297.486 4.814 0 1 CJAF CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccncc1 27991560 PYTAGKPHJSSCOB-UHFFFAOYSA-N 297.402 4.972 0 1 CJAF CCc1c(C2CCCCC2)nc2cccc3c2c1CC3 587214683 WELOVLCBPUTGHW-UHFFFAOYSA-N 265.400 4.944 0 1 CJAF CSc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587216778 LUCQMESTOPZBFW-UHFFFAOYSA-N 277.392 4.722 0 1 CJAF COc1cccc(C)c1-c1nc2ccc(C(C)(C)C)cc2[nH]1 587785424 AJSMBVZTVWSORT-UHFFFAOYSA-N 294.398 4.844 0 1 CJAF C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 2356321266 BTWXCZBMTLSXQW-APAFKAMOSA-N 272.432 4.908 0 1 CJAF CCCCCC[C@@](Cl)(Cn1ccnc1)c1ccccc1 4631803 UGYYDFKLGANCBU-QGZVFWFLSA-N 290.838 4.988 0 3 CJAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C 1629872 WTHUMSLQUHCWCH-NLWGTHIKSA-N 286.459 4.811 0 1 CJAF biogenic CC1(C)CCCCCCCCC[C@](C)(CCCO)C1=O 1646816 JNIUOAYARRBAAN-GOSISDBHSA-N 282.468 4.885 0 1 CJAF CCCN(CCC)[C@H]1CCc2cccc(-c3ccco3)c2C1 13759334 LXMGQKBZRKCRIR-KRWDZBQOSA-N 297.442 4.926 0 1 CJAF Cc1cccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586880596 NMYABDJZBRSVGR-UHFFFAOYSA-N 262.356 4.806 0 1 CJAF CC/C(=C\c1nc2cc(C)cnc2[nH]1)c1ccc(C)cc1 587969072 YOTMKQNDXMKINP-GXDHUFHOSA-N 277.371 4.525 0 1 CJAF CCCCCCNC(=O)Nc1ccc(C(C)C)cc1 13493722 JHXNSWFIONSPTJ-UHFFFAOYSA-N 262.397 4.512 0 1 CJAF CC(C)=CCC/C(C)=C/CNc1ccc2c(c1)OCO2 95605512 PATGXYVWXKSLNJ-NTEUORMPSA-N 273.376 4.520 0 1 CJAF CCCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C 100812553 BGNPBRDPWFXAKX-FCGDIQPGSA-N 271.448 4.752 0 1 CJAF Cc1sc2ccccc2c1[C@@H]1N=CNc2cc(F)ccc21 218966702 JHXYTCXLGTYITF-QGZVFWFLSA-N 296.370 4.892 0 1 CJAF CC(C)C[C@H](C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523353 HYDXJLVPACSDQQ-SCLBCKFNSA-N 286.415 4.581 0 1 CJAF CCCC/C=C/c1nc2ccc3nc(C)ccc3c2[nH]1 587964675 AWSGZMNJJGCQIE-VOTSOKGWSA-N 265.360 4.623 0 1 CJAF COCCCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]2[C@@H]2CC[C@@H]12 2356416844 HMQRFIYIRHWACN-AWCPPTIMSA-N 276.464 4.902 0 1 CJAF C[C@@]12CCC[C@@](C)(O)[C@H]1CC[C@@]13C=C[C@](C)(CC[C@@H]21)C3 2356420670 JOMYKTZBSWJUJD-ZUQJMZMUSA-N 274.448 4.700 0 1 CJAF C=CC=CC=CCCCCCCCCOC(C)=O 2356776456 WPJGJVIVVQDMIG-UHFFFAOYSA-N 250.382 4.579 0 1 CJAF CCCCCC(=O)CCCCCC[C]1C=CC(O)=C(C)N1 2356825185 YWTOVKSTYBAYBG-UHFFFAOYSA-N 292.443 4.957 0 1 CJAF CN(C/C=C/c1ccccc1)Cc1coc2ccccc12 84687896 IOIQACBBCWWAAH-JXMROGBWSA-N 277.367 4.578 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H]4[C@@H](C[C@H]12)[C@]4(CO)C3 102037791 GNBQIHXGKWONGA-OIQRHLKDSA-N 288.475 4.638 0 1 CJAF Cc1cccc2[nH]c(-c3ccc(-c4nccs4)s3)nc12 587024162 XFUGVWNHUXWRNP-UHFFFAOYSA-N 297.408 4.723 0 1 CJAF CSc1ccccc1-c1cc2c3c(cccc3n1)CC2 587216648 INTMRIZNTSJVDL-UHFFFAOYSA-N 277.392 4.722 0 1 CJAF Cc1cc(C)cc(C(=O)c2coc3ccc(Cl)cc23)c1 587276520 RMHRKTHIBWFHRO-UHFFFAOYSA-N 284.742 4.934 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(N)c2c1 587641973 IPLIDWOOCRSBJJ-GFCCVEGCSA-N 264.372 4.931 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c([C@@H](C)CN(C)C)c(C)c2c1 587642571 MQLSOCMEOMJRAO-OLZOCXBDSA-N 272.436 4.655 0 1 CJAF CCC[C@@H](C)[C@H]1NCCc2cccc(-c3ccccc3)c21 962668241 PKWVRYSFWPPZTL-FOIQADDNSA-N 279.427 4.977 0 1 CJAF COc1ccc2[nH]c3c(-c4ccc(C)cc4)nccc3c2c1 1772647026 PFMNKINEXAZNJW-UHFFFAOYSA-N 288.350 4.700 0 1 CJAF Fc1c(-c2nc(Cl)c3ccccc3n2)[nH]c2ccccc12 1857629245 GKDUFYAFKPTHCN-UHFFFAOYSA-N 297.720 4.571 0 1 CJAF CC(=O)OCC(C)=CCC[C@H](C)C1=CC=C(C)CC1 2356511102 YMXKOSQCKRGYRW-HNNXBMFYSA-N 262.393 4.579 0 1 CJAF C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@@]2(C)CCCC=C12 14946936 SNJUIXSSEIVANC-KLOPSHJNSA-N 288.475 4.946 0 1 CJAF CCCNc1cc(-c2cccc(-c3ccccc3)c2)ncn1 82160727 QGNDHJKJZLYZSX-UHFFFAOYSA-N 289.382 4.633 0 1 CJAF c1ccc2c3ccn4c(c-3nc2c1)C[C@H]1CCCC[C@@H]1C4 147871296 DMZFHYNTTBDYHR-ZIAGYGMSSA-N 276.383 4.504 0 1 CJAF C[C@]12C=CC[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@]3(C)[C@@H]1CC2 253644194 HFVMLYAGWXSTQI-HJODOSNWSA-N 272.432 4.764 0 1 CJAF Cc1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cc1F 586881849 WJGZMSUDQHIWLQ-UHFFFAOYSA-N 280.346 4.945 0 1 CJAF CC(C)(C)[C@H]1CCc2nc3cccc4c3c(c2CC1)CC4 587216005 XZASMBFPNFVLHF-CQSZACIVSA-N 279.427 4.875 0 1 CJAF CCCC/C=C\c1nc2cc(Br)cc(C)c2[nH]1 587964879 DPYWRIAGHIYHSG-SREVYHEPSA-N 293.208 4.837 0 1 CJAF CC[C@@]1(CC=C(C)C)Oc2ccccc2-n2cccc2C1=O 5499971 HSGMMPYUQOQQOA-IBGZPJMESA-N 295.382 4.558 0 1 CJAF CCCC(CCC)c1nc(-c2ccc(F)cc2)c[nH]1 27104260 NVKSAJSWRHMINF-UHFFFAOYSA-N 260.356 4.900 0 1 CJAF CN[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 29480020 LWEQYGNLARYEPA-CVEARBPZSA-N 291.316 4.502 0 1 CJAF Cc1nc2cccc3c2c(c1[C@@H]1C[C@H]2CC[C@H]1C2)CC3 587212532 BSUGNHPBHPPFER-DUVNUKRYSA-N 263.384 4.545 0 1 CJAF C[C@H]1C[C@]2(CC[C@H]1C)CC(=O)c1ccc3c(c1O2)CCCC3 587520653 ADXHAKWUEQOIHM-LAPQFRIASA-N 298.426 4.726 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2ccnc(Cl)c2[nH]1 587969537 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CYICURFSCPGZJS-SLFFLAALSA-N 284.443 4.722 0 1 CJAF Fc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1 299860972 KDRBDEJFXQUCNW-UHFFFAOYSA-N 293.341 4.509 0 1 CJAF Cc1[nH]c2cc(F)ccc2c1-c1cccc(Cl)c1 587633195 UKHKSNHFWGUCDS-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF Nc1ncc(-c2ccc(Cl)cc2)n1C1CCCCCC1 66103477 FCRSGPSWEZNZIB-UHFFFAOYSA-N 289.810 4.681 0 1 CJAF c1ccc(CCN2CCC[C@@H]3C[C@@H]2c2ccccc23)cc1 100924788 KPDKETKEYKTLNN-YLJYHZDGSA-N 277.411 4.554 0 1 CJAF c1ccc(CCc2nc3cc4ccccc4cc3[nH]2)cc1 148333294 CGWKVDCWNQDOCD-UHFFFAOYSA-N 272.351 4.501 0 1 CJAF CCc1ccc2nc([C@@H](CC)Oc3ccccc3F)[nH]c2c1 587155992 PQDAFXWYMBZFDL-MRXNPFEDSA-N 298.361 4.795 0 1 CJAF C[C@]1(C2CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587525393 OZGNJZSUISCHJK-HXUWFJFHSA-N 298.426 4.870 0 1 CJAF CCCCCCOc1ccc2c(c1)[nH]c1c(C)nccc12 5973064 WEBAZRPFMUVCHP-UHFFFAOYSA-N 282.387 4.984 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CC[C@@H](OC)C(C)C 29314130 CKNSGKUDHZTRIO-PXIGHMMTSA-N 296.451 4.529 0 1 CJAF C/C(=C\CC[C@H](C)O)CC/C=C(\C)CC(=O)CC(C)C 140443329 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1857580118 QDESSNCRKFOSGP-UHFFFAOYSA-N 291.350 4.760 0 1 CJAF CCCC=C[C@@H](CC)C[C@@H]1C=C(CC)C(=CC(=O)OC)O1 2356780392 VEFWVOKQOAMEEI-GDBMZVCRSA-N 292.419 4.551 0 1 CJAF Cc1ccc(O)cc1[C@H](C)[C@@H](C)c1cc(O)ccc1C 27896258 YAQCSNHDXPFUHQ-ZIAGYGMSSA-N 270.372 4.622 0 1 CJAF CCCCCCc1ccc(Oc2ccncc2)c(O)c1 29050306 YVUSUCCKZBSLJS-UHFFFAOYSA-N 271.360 4.702 0 1 CJAF in-vivo CC(=O)O[C@]1([C@H](C)CCC=C(C)C)CC=C(C)CC1 238788909 SSZKEZJCEMSICL-NVXWUHKLSA-N 264.409 4.801 0 1 CJAF Clc1cncc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586881905 XAOHYJPGDGWSCJ-UHFFFAOYSA-N 283.762 4.546 0 1 CJAF CCCCCC[C@@H]1OC(=O)[C@H]1CCCc1ccccc1 1857607209 MNFACDLJKWAHPB-IRXDYDNUSA-N 274.404 4.521 0 1 CJAF Cc1ccc([C@@]2(C)CCC(=CBr)[C@H]2C)c(O)c1 2356483525 NMLVDTALIABULP-ABAIWWIYSA-N 295.220 4.667 0 1 CJAF C[C@H](C(=O)O)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1 1854371 IVHRLHIWQXQHGQ-VIFPVBQESA-N 295.165 4.849 0 1 CJAF CC(C)(C)Nc1nc(Nc2ccccc2)nc2ccccc12 14945712 BEMJZRCWVVRUFS-UHFFFAOYSA-N 292.386 4.584 0 1 CJAF CCCCc1ccnc(-c2cc(CCCC)ccn2)c1 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ADEHZUFYJHOPKU-INIZCTEOSA-N 286.456 4.771 0 1 CJAF in-vitro Cc1ccc(C)c2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc12 587087522 KPQKXEDSRDSALN-UHFFFAOYSA-N 295.773 4.981 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cccc(F)c2[nH]1 587951971 KVMBKCJAVFMROM-ZOWXZIJZSA-N 290.382 4.748 0 1 CJAF COc1cc2c(cc1C)C(=O)C[C@H]1[C@H](CCCC1(C)C)C2 2356331199 YGHHDOHBMJZCSO-CJNGLKHVSA-N 286.415 4.575 0 1 CJAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C=C[C@H]3[C@@H]4OC[C@@H]1[C@@]432 145387874 GTEGAKFMAKUVSB-WLWSEXLFSA-N 286.459 4.986 0 1 CJAF C[C@H]1C[C@@]2(CC[C@H]1C)CC(=O)c1ccc3c(c1O2)CCCC3 587520651 ADXHAKWUEQOIHM-CKNLXJGOSA-N 298.426 4.726 0 1 CJAF CCCOc1cccc(Cc2nc3cc(C)c(C)cc3[nH]2)c1 587777868 DKFKZPLVWPFASE-UHFFFAOYSA-N 294.398 4.559 0 1 CJAF CC[C@@H](C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587956595 UDCGKSVMTOBMHF-ZCFIWIBFSA-N 292.688 4.628 0 1 CJAF C[C@H]1CC[C@@H](Nc2nc3ccccc3[nH]2)c2ccccc21 35905364 AFQJPONMXLXQKC-SWLSCSKDSA-N 277.371 4.613 0 1 CJAF CC(C)C(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C 42920479 VWXMVIDCAYOGIU-UHFFFAOYSA-N 274.404 4.580 0 1 CJAF CC[C@@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13 59778635 DJQHGOGCJXFILM-BFIPOCKSSA-N 276.464 4.804 0 1 CJAF in-vitro Oc1ccc2cc1Oc1ccc(cc1)CCC=CC=CC2 1857648182 PKXBABIQJWWEGP-UHFFFAOYSA-N 278.351 4.786 0 1 CJAF CC=C1[C@@H]2[C@H](CC[C@@H]1[C@@]1(C)CCCC(C)(C)C1)CO[C@@H]2O 2356802670 SNIUQUKREWBQNU-LVJIXASFSA-N 292.463 4.530 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H](CCCCO)[C@H]3CC[C@@H]2[C@H]31 28645590 YLEHPSHYNVZXDR-RIUYPTKQSA-N 264.453 4.638 0 1 CJAF Cc1nn(-c2ccccc2)c(C)c1-c1ccnc2ccccc12 84634343 DHKGTCFEVVYWGO-UHFFFAOYSA-N 299.377 4.704 0 1 CJAF Clc1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885001 SNCAVIBMSWJPOK-UWCDFFNFSA-N 286.806 4.684 0 1 CJAF CC(C)c1cc(-c2nc3cccnc3[nH]2)c(O)c(C(C)C)c1 586895837 AAANAFLSXFGEND-UHFFFAOYSA-N 295.386 4.577 0 1 CJAF Cc1cc(O)c(-c2cc3c4c(cccc4n2)CC3)cc1Cl 587208814 BAWJSBZUUSEPPA-UHFFFAOYSA-N 295.769 4.668 0 1 CJAF CC1(c2cc3c4c(cccc4n2)CC3)CCCCC1 587214698 WIDQMXGNAIRNKS-UHFFFAOYSA-N 251.373 4.555 0 1 CJAF CCC[C@H](CCC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042472 KHMQKUPBKNZCAL-TWMKSMIVSA-N 280.452 4.961 0 1 CJAF CCCCC[C@H](C)NCc1coc(-c2ccc(C)cc2)n1 72186375 NRFCEJJSDAYGRW-HNNXBMFYSA-N 286.419 4.708 0 1 CJAF Cc1cc(O)c([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1C 113216504 RNRHMQWZFJXKLZ-JCKWVBRZSA-N 258.405 4.939 0 1 CJAF in-man CC[C@]1(C)C[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586886281 BKVXCDPGXJGORL-TVQRCGJNSA-N 286.272 4.624 0 1 CJAF CC(C)(C)c1ccc2nc(-c3occ4c3CCC4)[nH]c2c1 586905545 SYXSCEVIAOLTNI-UHFFFAOYSA-N 280.371 4.609 0 1 CJAF Fc1ccc2c(-c3nc4cccc(Cl)c4[nH]3)coc2c1 587175082 PFOBDSNFSVMZJS-UHFFFAOYSA-N 286.693 4.769 0 1 CJAF CCC[C@@H]1OC(=O)[C@@H]1CCCc1ccc2ccccc2c1 1857539317 VCKKYKQXKZXJPL-MSOLQXFVSA-N 282.383 4.504 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@H]1C 2356671358 XABYPRBWQNEUHH-LEBCGJCXSA-N 288.475 4.968 0 1 CJAF Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1 13583263 IPAVFMUBTIUYBW-UHFFFAOYSA-N 259.692 4.563 0 1 CJAF Cc1ccccc1NC(=O)c1cccc2c1Cc1ccccc1-2 45355442 HZCHUEZQBZZKPJ-UHFFFAOYSA-N 299.373 4.819 0 1 CJAF Cc1nc(C)c(Cc2nc3cccc(C(C)(C)C)c3[nH]2)s1 587011623 ISDMSYBKCHJKCF-UHFFFAOYSA-N 299.443 4.525 0 1 CJAF Clc1ccccc1Cc1cc2c3c(cccc3n1)CC2 587209759 WJLIQYYOVAVYCY-UHFFFAOYSA-N 279.770 4.578 0 1 CJAF [C-]#[N+]c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587210445 BTDJUBLPICIWEG-UHFFFAOYSA-N 256.308 4.551 0 1 CJAF CCc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587214145 PFECVSYNIGAJSK-UHFFFAOYSA-N 259.352 4.563 0 1 CJAF CC(C)[C@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587521917 DQSGQDMVEIXRTM-YWZLYKJASA-N 298.426 4.726 0 1 CJAF CC(C)(C)c1cccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12 587966892 IACHFAYNQQSYQN-YNEHKIRRSA-N 266.388 4.540 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)O)C=C3CC[C@H]12 2356625555 PXYGDTSYXNAVPM-GPMSIDNRSA-N 288.431 4.960 0 1 CJAF CC1CCC2(CC1)CC[C@@H]2NCc1ccc(Cl)cc1 205708782 HSAJDDBIBIVKHU-PWZRNIHTSA-N 277.839 4.789 0 3 CJAF CCCCSC(=Cc1cccc[n+]1C)SCCCC 27717129 IEXBLYZWHGUWRP-UHFFFAOYSA-N 296.525 4.876 0 1 CJAF CC(C)(C)[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23 45348105 JNAUYNUINIYNHS-INIZCTEOSA-N 277.371 4.743 0 1 CJAF C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3CCC[C@H](O)[C@]3(C)[C@H]1CC2 65731595 RNOLETRRDQZDSM-LOVVWNRFSA-N 276.464 4.780 0 1 CJAF in-vitro CN(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1cccc2ccccc12 100966606 OGDCBGGLUZRVAG-CPLUKWAASA-N 279.427 4.531 0 1 CJAF Cc1cc2c(ccc3c(-c4ccccc4)cc(=O)oc32)o1 474609680 SKHRKSXWAXSFQB-UHFFFAOYSA-N 276.291 4.515 0 1 CJAF Cc1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1 587081100 SAJNDMSJFSFWQC-UHFFFAOYSA-N 295.773 4.528 0 1 CJAF Cc1c(F)ccc2nc(-c3coc4cc(F)ccc34)[nH]c12 587175429 RZZZXHLSPGVKIN-UHFFFAOYSA-N 284.265 4.563 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccn3)c(C(C)=O)c2c1 587644237 RBOXNSWPWTYSSB-GFCCVEGCSA-N 292.382 4.946 0 1 CJAF C/C(=C\c1nc2ccnc(Cl)c2[nH]1)C1CCCCC1 587967735 LYRMNEUTBZPTPO-MDZDMXLPSA-N 275.783 4.595 0 1 CJAF C[C@@H]1c2ccc(O)cc2[C@H]2C[C@@H]1c1cc(O)ccc1[C@H]2C 13588095 IZRQGZZAHDTEOS-BBHZHJQOSA-N 280.367 4.590 0 1 CJAF CC1(C)CCCN(CCC[C@H]2CCc3ccccc32)C1 13781271 ZFJWMMOBMJCSGW-KRWDZBQOSA-N 271.448 4.619 0 1 CJAF CC[C@@H]1OCCC[C@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586914900 ZKWFPNFMADFUFP-DOMZBBRYSA-N 286.419 4.533 0 1 CJAF FC(F)Oc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587210088 DQNMJFASQZOZKO-UHFFFAOYSA-N 297.304 4.602 0 1 CJAF c1ccc(C[C@@H]2CCCc3nc4cccc5c4c(c32)CC5)cc1 587214520 BGVLNIRBJFIOGP-KRWDZBQOSA-N 299.417 4.996 0 1 CJAF CCCC=CC=CC=CCCc1ccc(OC(=O)O)o1 2356340554 SAGFYRGTZFFXNC-UHFFFAOYSA-N 276.332 4.738 0 1 CJAF C[C@@H]1[C@@]23CCC[C@@H]4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@H]43 2356495537 VAICMSVUZDXULU-JNYDFHNISA-N 279.427 4.729 0 1 CJAF C/C=C/c1cc(OC)c2oc(-c3ccc(O)cc3O)cc2c1 144527443 PFCBAKKMUXWOEK-ONEGZZNKSA-N 296.322 4.553 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(C)cc(Br)c2[nH]1 586892721 VVGHHCPCQHSZMU-OTYXRUKQSA-N 293.208 4.537 0 1 CJAF Fc1cccc(-c2nc3cccc(F)c3[nH]2)c1C(F)(F)F 587098624 VPHLHGQBEAHDQC-UHFFFAOYSA-N 298.214 4.527 0 1 CJAF CCc1ccc2nc([C@H](CC)Oc3ccccc3F)[nH]c2c1 587155989 PQDAFXWYMBZFDL-INIZCTEOSA-N 298.361 4.795 0 1 CJAF Clc1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587209450 PSYCVUCLCVNCLM-UHFFFAOYSA-N 277.754 4.558 0 1 CJAF COc1cccc(C)c1-c1nc2cc3ccccc3cc2[nH]1 587787746 XZJGRHLGVNLBFD-UHFFFAOYSA-N 288.350 4.700 0 1 CJAF CC(=CCl)CC=CCCCC[C@@H]1CC=CC(=O)O1 2356700692 VLBAJBDZRVUUIE-CQSZACIVSA-N 268.784 4.507 0 1 CJAF c1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1 27657197 GIWZTQFUECPCLL-UHFFFAOYSA-N 288.394 4.808 0 1 CJAF CC1=C/C(=C/[C@H]2[C@H]3C[C@H](CC4=CC[C@@H](C)[C@@H]43)C2(C)C)OC1=O 238758611 XQQZPATVVVRDDN-OIRRDIJGSA-N 298.426 4.638 0 1 CJAF CC1=C[C@H]2CC[C@H]3[C@](C)(CO)CCC[C@@]3(C)[C@]23CC[C@H]1C3 238764772 TUSCOQSQOOTGAW-APNJTCTJSA-N 288.475 4.948 0 1 CJAF Cc1cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2cc1F 587087982 QJFZASJMKQJXMK-UHFFFAOYSA-N 299.736 4.812 0 1 CJAF Cc1ccccc1CC(=O)c1coc2ccc(Cl)cc12 587276006 JGROTAVYYYVFBC-UHFFFAOYSA-N 284.742 4.820 0 1 CJAF Cc1cccnc1-c1[nH]c2c(C)cc(Cl)cc2c1C 587627386 UJWPFZWULGSTIZ-UHFFFAOYSA-N 270.763 4.809 0 1 CJAF CCOc1cc(-c2nc3cc(C)cc(C)c3[nH]2)ccc1C 587778722 QXYXYGANVYUAIV-UHFFFAOYSA-N 280.371 4.554 0 1 CJAF CCCC/C=C\c1nc2cc(F)cc(Br)c2[nH]1 587966830 YHDNUZQKKWKZNT-WAYWQWQTSA-N 297.171 4.668 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H](O)CCO[C@@]3(C)CC[C@H]12 2356403459 JWVXQLHHAALCNH-CTRAYCPCSA-N 294.479 4.549 0 1 CJAF Fc1cc(Cl)cc2ccc(-c3ccccc3)nc12 72141345 SZQAOEDMOFJUSS-UHFFFAOYSA-N 257.695 4.694 0 3 CJAF CCCC/C=C\C=C/C=C\[C@H]1CCC[C@@H]2CCCN12 238761452 HHSHBHKVPWFDMS-DAFYBWEVSA-N 259.437 4.862 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 586879945 AKEDNARJDQBVOK-UHFFFAOYSA-N 299.805 4.966 0 1 CJAF Cc1cccc(Cl)c1C(=O)c1coc2ccccc12 587280875 FLLRLDAVHRDJRY-UHFFFAOYSA-N 270.715 4.626 0 1 CJAF CCCCCC[C@H]1CCC[C@]12NCCc1ccc(O)cc12 963328422 FRKSJAROSDBNTJ-LPHOPBHVSA-N 287.447 4.504 0 1 CJAF C=C(c1ccc(OC)c(F)c1)c1cc(C)nc2ccccc12 1772606853 VWVGFUVQWMPTRY-UHFFFAOYSA-N 293.341 4.752 0 1 CJAF CC1CCC2(CC1)CC[C@H]2NCc1ccc(Cl)cc1 205708795 HSAJDDBIBIVKHU-BLDCVEFLSA-N 277.839 4.789 0 3 CJAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(O)=CC[C@@]43C)[C@@H]1CCC2=O 253757011 REWRPWNDGYFELW-IQVDAOPISA-N 288.431 4.650 0 1 CJAF CCCCCC=CC[C@@H](O)C=CCCCCCCC(=O)O 2356459105 XUDNDTZOWNNWHA-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF Clc1cccc(CN2[CH]C=Cc3ccccc32)c1 2356867199 BXLALXHHURITRP-UHFFFAOYSA-N 254.740 4.535 0 1 CJAF O=C(O)c1csc(-c2ccccc2)c1Cc1ccccc1 29105 ITOJCIBVLPNTRJ-UHFFFAOYSA-N 294.375 4.704 0 1 CJAF Oc1ccc(C2=C(c3ccccc3)c3ccccc3C2)cc1 26263579 DDPAYSVQQQEKJS-UHFFFAOYSA-N 284.358 4.907 0 1 CJAF CC(C)C1=C[C@H]2Cc3nc4cccc(F)c4c(N)c3[C@@H](C1)C2 66076446 DIWBPWNSIITIEA-DGCLKSJQSA-N 296.389 4.588 0 1 CJAF C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@]2(C)CCCC=C12 253854789 SNJUIXSSEIVANC-WRUHHCHZSA-N 288.475 4.946 0 1 CJAF Cc1cc(C)c(-c2cc3c4c(cccc4n2)CC3)cc1C 587213662 LXKSQMSASOUTEQ-UHFFFAOYSA-N 273.379 4.926 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1CCC(F)(F)F 587629504 AELKUILVUBTUSP-UHFFFAOYSA-N 279.664 4.764 0 1 CJAF O=NN1[C@@H](c2ccccc2)CCC[C@@H]1c1ccccc1 5882862 MORPGHSBVNIXMM-IAGOWNOFSA-N 266.344 4.636 0 1 CJAF CCC[C@@H]1CCCc2c1nc1cccc3c1c2CC3 587216122 ZUVOLNFTQDQBPS-CYBMUJFWSA-N 251.373 4.553 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587967491 OVYZJEUEQBVHRB-TZMCWYRMSA-N 266.388 4.511 0 1 CJAF Cc1ccnc2[nH]c(/C=C\c3cccc4ccccc34)nc12 587969106 QAYAIBFIZVLPBN-KTKRTIGZSA-N 285.350 4.590 0 1 CJAF Cc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1 1772579580 GRPKUEUFSOLKGV-AATRIKPKSA-N 291.394 4.886 0 1 CJAF Cc1cc(O)cc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 2356284058 LZYNDMZLGOSHSZ-OAUYIBNBSA-N 262.393 4.540 0 1 CJAF CCCCC[C@H]1OC(=O)CCCCCCCC=CC[C@@H]1O 2356485536 KFOLVZRHOIUOCW-DLBZAZTESA-N 296.451 4.530 0 1 CJAF Oc1ccccc1C=N[C@@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2 2097519 USZLVICCEDTGEY-ZAAXVRCTSA-N 295.426 4.870 0 1 CJAF biogenic CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(O)cc21 45245647 ONSASDVFHRWHJX-UHFFFAOYSA-N 279.383 4.594 0 1 CJAF Cc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1 299830458 WTLNTAOAOGCUFP-UHFFFAOYSA-N 274.367 4.743 0 1 CJAF C[C@@]1(c2ccccc2)C=Cc2nc3cccc4c3c(c2C1)CC4 587215536 QAORKCCHWZMORD-JOCHJYFZSA-N 297.401 4.861 0 1 CJAF Cc1cc2c(cc1C)-c1nc3cccc4c3c(c1C2)CC4 587216099 ZIZCPYNQNCJUAP-UHFFFAOYSA-N 271.363 4.521 0 1 CJAF CCc1c(-c2cccs2)nc2cccc3c2c1CC3 587359359 HQQIZGGXBYIRPF-UHFFFAOYSA-N 265.381 4.624 0 1 CJAF CCCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522472 HVSDWKCLMRQFGL-IBGZPJMESA-N 286.415 4.870 0 1 CJAF CC(=O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13489983 SWPRXXOOLHFIKF-UHFFFAOYSA-N 287.721 4.626 0 1 CJAF C/C=C/C=C/CCCCCCCCCOC(C)=O 33839909 BJAQMNWCYXNBJY-VNKDHWASSA-N 252.398 4.803 0 1 CJAF CCCCCCNc1nccc2[nH]c3ccccc3c12 40424808 OUUFORIAIYLPKV-UHFFFAOYSA-N 267.376 4.708 0 1 CJAF Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)cc2)c1 45254826 JNOWDEFWQPRYLB-UHFFFAOYSA-N 280.298 4.571 0 1 CJAF in-vivo c1cc2c3c(c4c(nc3c1)CCCCCCCC4)CC2 587215303 LBUWSIZUKRDGCJ-UHFFFAOYSA-N 265.400 4.773 0 1 CJAF CC(C)(C)c1ccc2c(c1)c1ccccc1n2CCC(=O)O 1857578767 YGDQTVRIFKBQTQ-UHFFFAOYSA-N 295.382 4.567 0 1 CJAF CC(=O)N1c2ccccc2Oc2cc3ccccc3cc21 275240 RELZNYSCNUGDRH-UHFFFAOYSA-N 275.307 4.630 0 3 CJAF CC[C@@H]1[C@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12 13801917 GRPFNZUEASKUTO-HMXCVIKNSA-N 291.438 4.627 0 1 CJAF c1ccc(-c2[nH]c(-c3ccccc3)c3c2CCC3)cc1 13835378 QYSGPZTTXAXARH-UHFFFAOYSA-N 259.352 4.837 0 1 CJAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2c2ccccc2)N3C)cc1 27554250 YJWQTICONBXOHT-IVAOSVALSA-N 291.438 4.729 0 1 CJAF CCCC(=O)Nc1c2c(nc3ccccc13)C1CCC2CC1 29309386 KETWQFOWDSYVKV-UHFFFAOYSA-N 294.398 4.728 0 1 CJAF CC(=O)Oc1cc(C)ccc1/C(C)=C/CC=C(C)C 147048330 PSUQEZIWSCFJOE-RIYZIHGNSA-N 258.361 4.680 0 1 CJAF Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc2sccc2c1 164764246 KILGJUZHPOSPFN-SFHVURJKSA-N 293.435 4.787 0 1 CJAF c1csc(-c2cc3ccccc3c(N3CCCCC3)n2)c1 169352413 TTZQZMRCRQYBEZ-UHFFFAOYSA-N 294.423 4.954 0 1 CJAF Oc1ccc2c(c1)Oc1cc(O)ccc1C2C1CCCC1 205016098 NCBITTLTUMMJDO-UHFFFAOYSA-N 282.339 4.526 0 1 CJAF CCCCC/C=C\C/C=C\CCCC(=O)OCC 214975187 UHRNCGFBWFZBLC-MURFETPASA-N 252.398 4.803 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2cncc(Cl)c2[nH]1 587966652 DDTJMLABHYRBHL-XFFZJAGNSA-N 275.783 4.761 0 1 CJAF c1ccc([C@H]2CC[C@@H]3c4[nH]c5ccccc5c4CCN23)cc1 35804377 JIOFRZLMAPMCJC-RTBURBONSA-N 288.394 4.602 0 1 CJAF Oc1cccc(-c2ccc(-c3cccs3)cc2)c1 49784111 MLANZYKXBYVYRF-UHFFFAOYSA-N 252.338 4.788 0 1 CJAF CC(C)C[C@H](C)NCc1coc(-c2ccccc2Cl)n1 72101665 YCHFHHZPTUEDNK-LBPRGKRZSA-N 292.810 4.519 0 1 CJAF Fc1ccccc1-c1csc2nc(-c3ccccc3)cn12 299820069 FITAIANTRQYNCI-UHFFFAOYSA-N 294.354 4.869 0 1 CJAF Cc1nccc2[nH]c(-c3cccc(-c4ccsc4)c3)nc12 587026584 GBCLHBNXVGZXLS-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF CC(=O)c1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1 587967528 KUVPGKJYLJRHHM-RAXLEYEMSA-N 282.387 4.915 0 1 CJAF COc1cc(OC)cc(-c2ccc(-c3ccccc3)o2)c1 1857639165 RHZDMBFMGIVZFU-UHFFFAOYSA-N 280.323 4.631 0 1 CJAF CC[C@@H]1CC[C@H]2C[C@@H](Cc3[nH]c4ccccc4c(=N)c32)C1 1857768412 ARTMJLWJJHUQJG-RDBSUJKOSA-N 280.415 4.503 0 1 CJAF CN(C)C[C@@H]1[C@@H](c2cccc3ccccc23)[C@H]2CC[C@@H]1C2 26973753 OGDCBGGLUZRVAG-GIYDNNGJSA-N 279.427 4.531 0 1 CJAF C/C=C/c1c(Oc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O 28818722 KJZOSOXNSVBQJZ-SOFGYWHQSA-N 297.398 4.688 0 1 CJAF CCn1c2c(c3ccccc31)CCCC[C@]2(C)CCN(C)C 39202903 WAJZTZLKDLYMOJ-HXUWFJFHSA-N 298.474 4.597 0 1 CJAF C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@]2(C)CCCC=C12 261168738 SNJUIXSSEIVANC-FSUCBALESA-N 288.475 4.946 0 1 CJAF CC(C)(C)OC(=O)Nc1c(C2CC2)[nH]c2cc(F)ccc12 587635329 KARRDFHYVLRTNE-UHFFFAOYSA-N 290.338 4.531 0 1 CJAF CC1=CC[C@](C)(c2cc(Br)c(C)cc2O)[C@@H]1C 2356795988 MRNQHXNCMAXGEP-ABAIWWIYSA-N 295.220 4.707 0 1 CJAF CC[C@]1(CC=C(C)C)Oc2ccccc2-n2cccc2C1=O 6371542 HSGMMPYUQOQQOA-LJQANCHMSA-N 295.382 4.558 0 1 CJAF Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)[C@H](C)CC3 26946609 VPCQDRWWNWMTLR-BZNIZROVSA-N 264.368 4.590 0 1 CJAF Cc1ccc2c(ccn2CCc2c[nH]c3ccc(C)cc23)c1 43067567 DGMFAHKJFBFNKV-UHFFFAOYSA-N 288.394 4.982 0 1 CJAF CC(C)(C)C1=NN(c2ccccc2)[C@H](c2ccc(O)cc2)C1 299826208 UIPGFOOFKCFAAB-KRWDZBQOSA-N 294.398 4.746 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3cc(C)nc(C)c3[nH]2)cc1 586882221 WLIJUZCRDHGGFW-UHFFFAOYSA-N 293.414 4.929 0 1 CJAF C[C@H](c1c[nH]c2ccccc12)c1cn(C)c2ccccc12 198513336 SMZPBXZUJMAPRP-CYBMUJFWSA-N 274.367 4.811 0 3 CJAF CN(C/C=C/c1ccco1)Cc1cccc2ccccc12 28248466 XJPJJUOBJNPREC-BJMVGYQFSA-N 277.367 4.578 0 1 CJAF CCCCCCc1cc2c(o1)c(N)nc1ccccc12 96914612 HFCIYARZLYLPRK-UHFFFAOYSA-N 268.360 4.686 0 1 CJAF C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3CC=CC(=O)O3)[C@@H](C)C=C[C@@H]2C1 213996380 HYCDKITZTVRFKH-UFYUIRFASA-N 288.431 4.513 0 1 CJAF CC(C)=CCN1CCC[C@@]2(c3ccccc3)CC[C@H]1C2 253636363 YLFOLZWIHQMIHW-RBUKOAKNSA-N 269.432 4.539 0 1 CJAF CCCC/C=C\c1nc2cc(Cl)c(F)c(F)c2[nH]1 587964785 CHIJTZOOJKXDGL-WAYWQWQTSA-N 270.710 4.698 0 1 CJAF CC(=O)O[C@](C)(CCC=C(C)C)[C@@H]1CC=C(C)CC1 3171699 RQYNNIWGGJJGDH-IAGOWNOFSA-N 264.409 4.801 0 1 CJAF biogenic,in-vitro Cc1n[nH]c2ccc(-c3ccccc3C(F)(F)F)cc12 169329450 AZMMWBUQIXBLDU-UHFFFAOYSA-N 276.261 4.557 0 1 CJAF CCCc1cc(-c2nc(-c3ccccc3F)cs2)ccn1 299828664 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Clc1cccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)c1 587209837 ZXEPFCNZWWFDPV-HNNXBMFYSA-N 291.781 4.675 0 1 CJAF c1ccc(CC[C@H]2CCc3c2nc2cccc4c2c3CC4)cc1 587214740 XQYQKCKSSYFSRF-KRWDZBQOSA-N 299.417 4.996 0 1 CJAF CC1(C)Cc2c(nc3cccc4c3c2CC4)-c2ccccc21 587215364 MEWKGCQEOTVXBE-UHFFFAOYSA-N 285.390 4.834 0 1 CJAF CCCCCc1nc(-c2ccc(F)c(F)c2)cs1 587922438 QMPZAYCVURIGNC-UHFFFAOYSA-N 267.344 4.821 0 1 CJAF C[C@@]12CCC[C@@H]1[C@H]1[C@H](CC2)[C@@]2(C)CCCC[C@@H]2C[C@H]1O 2356346978 GUCUXPJTVXMEKL-IZGRHMBUSA-N 276.464 4.780 0 1 CJAF FC(F)(F)c1ccc2c(/C=C/c3ccncc3)c[nH]c2c1 45228318 YRKSARBKDGHCQA-OWOJBTEDSA-N 288.272 4.752 0 1 CJAF Clc1ccc(/C=C/C2=Cc3ccccc3OC2)cc1 64485674 IURRCXIHJAEGAB-AATRIKPKSA-N 268.743 4.829 0 1 CJAF C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 299807254 KRVXMNNRSSQZJP-CNWYGNHOSA-N 274.448 4.556 0 1 CJAF O=C1C[C@@H](c2c[nH]c3ccccc23)Sc2ccc(F)cc21 299838931 RNAJQLWJALIEBH-KRWDZBQOSA-N 297.354 4.727 0 1 CJAF Cc1c(-c2ccc(Cl)cc2)nc2cccc3c2c1CC3 587209815 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4.805 0 1 CJAF CCCCCC(=O)CCCCCCCCCC(=O)OC 14619629 SFQLDWUVQAHQCV-UHFFFAOYSA-N 284.440 4.820 0 1 CJAF c1cc2c3c(c1)-c1nc4cccc5c4c(c1[C@H]3CCC2)CC5 587214886 FGHOHMNLFVMHTP-AWEZNQCLSA-N 283.374 4.782 0 1 CJAF CC(=CCl)CC=CCCCC[C@H]1CC=CC(=O)O1 2356700691 VLBAJBDZRVUUIE-AWEZNQCLSA-N 268.784 4.507 0 1 CJAF CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2C(=O)OC[C@@H]12 2356791550 IRRQWUGRWFZORI-YZVOILCLSA-N 288.431 4.659 0 1 CJAF C(=C/[C@@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1 13671753 KKRDSQWCVVJEHB-FCXQQMARSA-N 289.422 4.924 0 1 CJAF CC/C=C\C[C@@H](O)/C=C/C=C\CCCCCCCC(=O)O 32303249 KLLGGGQNRTVBSU-YVCRHRKHSA-N 294.435 4.631 0 1 CJAF endogenous,in-man CCc1c(C)c(O)cc2c1C=C[C@@H]1C(C)(C)C(=O)CC[C@@]21C 238760937 DMVZODUXMROKNM-XLIONFOSSA-N 298.426 4.553 0 1 CJAF C=Cc1ccc(-c2nc3nc(C(C)(C)C)ccc3[nH]2)cc1 586881842 OYKJQDCDZAVPRS-UHFFFAOYSA-N 277.371 4.565 0 1 CJAF CC(C)Oc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1 587026836 YKJQDMUPUOCDMC-UTCJRWHESA-N 284.384 4.582 0 1 CJAF Fc1ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2c1 587085779 HGZPLLNZDXJDEO-UHFFFAOYSA-N 297.720 4.571 0 1 CJAF Fc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1F 587145722 PXUKTGCPCSKDRU-UHFFFAOYSA-N 280.277 4.661 0 1 CJAF Cc1ccc2nc(C(C)(C)c3ccccc3C)[nH]c2c1 587956192 ZMJZUCXJMAJFQY-UHFFFAOYSA-N 264.372 4.506 0 1 CJAF Cc1sc2c(c1C)CCN[C@H]2CC[C@@H]1C[C@H]2CC[C@H]1C2 963019687 IFBDCJQHHZZJAW-MPTYRVRUSA-N 289.488 4.768 0 1 CJAF CCC[C@H]1OC(=O)[C@H]1CCCc1ccc2ccccc2c1 1857539320 VCKKYKQXKZXJPL-ZWKOTPCHSA-N 282.383 4.504 0 1 CJAF COc1cccc(/C=C/c2ccc(SC)cc2)c1 84688409 JTXKNDUHHPCMOX-VOTSOKGWSA-N 256.370 4.588 0 1 CJAF Cc1cc(O)cc2c1O[C@@](C)(CCCC(C)C)CC2 202035557 RRRVKRHLTVWNMO-KRWDZBQOSA-N 262.393 4.611 0 1 CJAF CCCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587483617 RDLFZHQUFSJOCB-CYBMUJFWSA-N 290.403 4.649 0 1 CJAF Cc1cncc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587959786 VUDBSMWXFXWMRZ-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF Cc1cc2c(c(C)c1N)c1ccccc1n2C(C)C 27104959 VRPPTWROMMUVEU-UHFFFAOYSA-N 252.361 4.574 0 1 CJAF CN1CCc2ccccc2[C@@H]1Cc1ccc2ccccc2c1 40576120 YMXVNXYWTBATPP-NRFANRHFSA-N 287.406 4.612 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C[C@@H](O)[C@@]4(C)C[C@H]4[C@@H]3[C@H]12 238740204 JXDKJHNZVVRXON-GSEUCRRWSA-N 290.491 4.882 0 1 CJAF Cc1ccc2c3c(c4c(nc13)C(C)(C)C4)-c1ccccc1C2=O 587100286 FISPCNXDJWVPHV-UHFFFAOYSA-N 299.373 4.588 0 1 CJAF Cc1cc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2cc1C 587146827 XVWALAXLXMBRLO-VOTSOKGWSA-N 280.346 4.798 0 1 CJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cccc(F)c2[nH]1 587951967 KVMBKCJAVFMROM-HUBLWGQQSA-N 290.382 4.748 0 1 CJAF Clc1cnc(Cl)c2[nH]c(CC3CCCCCC3)nc12 587960117 FWJILEFUTJIVKA-UHFFFAOYSA-N 298.217 4.778 0 1 CJAF Cc1ccc2oc(=S)n(Cc3ccccc3C)c2c1 1772603865 YKMMFYJYPICXKZ-UHFFFAOYSA-N 269.369 4.629 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]3C=C[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(C)O 2356631368 ZXSKXZSTACCICB-QPIKJRODSA-N 288.475 4.946 0 1 CJAF CCCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)CCC3 1859311 DKTCYIDKDZDTPN-IBGZPJMESA-N 299.414 4.579 0 1 CJAF COc1ccc(-c2cc(=O)c3cc(C(C)C)ccc3o2)cc1 58592178 GLPJZDPJKGPCCV-UHFFFAOYSA-N 294.350 4.592 0 1 CJAF COc1ccc(-c2ccc(Cl)cc2)c2c1C(C)=N[C@H](C)C2 64448740 XPQHNZUKEYTJNB-LLVKDONJSA-N 299.801 4.769 0 1 CJAF CSc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1F 587210227 KLUSJWXPAWIYEZ-UHFFFAOYSA-N 295.382 4.861 0 1 CJAF Fc1cc(Cl)c2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587213248 PTOYEQMLIDLMHJ-UHFFFAOYSA-N 295.744 4.697 0 1 CJAF Cc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2N)cc1 587630715 BIBCOTUDJIXXKY-UHFFFAOYSA-N 274.726 4.518 0 1 CJAF FC(F)(F)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1 40380434 AYCBAFIFGGURIT-UHFFFAOYSA-N 288.272 4.763 0 1 CJAF O=C(O)CCCCCCC/C=C\C/C=C/CCCCCO 62234399 KPBOLLJJMHIJPH-OERRMRPCSA-N 296.451 4.857 0 1 CJAF CCCC1=Nc2ccccc2C[C@H](c2ccccc2)N1C 101277771 MEXWHRCKFATFNI-GOSISDBHSA-N 278.399 4.746 0 1 CJAF CC[C@@H]1OCCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586914345 VMVDLHOKPRRDJF-OQPBUACISA-N 299.201 4.542 0 1 CJAF CCCC/C=C/c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587966593 WSBSUMQLXRQZLQ-AATRIKPKSA-N 286.272 4.924 0 1 CJAF Cc1c(F)ccc2c1[C@@]1(CCCC[C@@H]1C(C)(C)C)NCC2 962142874 GRHIAYLYPRODQN-APWZRJJASA-N 289.438 4.711 0 1 CJAF CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21 29332212 WAOPHTAIVSNOGX-UHFFFAOYSA-N 298.455 4.630 0 1 CJAF CC[C@]1(C)C[C@H]1c1nc2cc3ccccc3cc2[nH]1 586886549 CLSZTPBEMRKQRI-SUMWQHHRSA-N 250.345 4.620 0 1 CJAF COC1(C(=O)c2coc3ccc(Cl)cc23)CCCCC1 587275514 BDKSIYWFYWGUMX-UHFFFAOYSA-N 292.762 4.618 0 1 CJAF CCC[C@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(C)C 587955885 VTELWKIEKFJRNR-ZETCQYMHSA-N 288.288 4.659 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](O)[C@@H](CC[C@H]12)C3 2356433794 UQRIWUJVYILWMU-MUTRFQPFSA-N 276.464 4.780 0 1 CJAF COc1ccc2c(c1)OC[C@@H]2CCCCc1ccccc1 230515412 USYCNMLDUUTUDK-INIZCTEOSA-N 282.383 4.584 0 3 CJAF Cn1c(-c2cc(-c3cccc(F)c3)on2)cc2ccccc21 95607144 GSRGFPWQKMFXRG-UHFFFAOYSA-N 292.313 4.639 0 1 CJAF C[C@@]12CCC[C@H]1[C@@H]1[C@@H](O)C[C@@H]3CCCC[C@]3(C)[C@H]1CC2 118913153 GUCUXPJTVXMEKL-LOVVWNRFSA-N 276.464 4.780 0 1 CJAF in-vitro Cc1cccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c12 587085951 PPBLJMXNWSRSCN-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF CCCCCCc1c(C)nc2cccc3c2c1CC3 587212508 BJJVWWAQTMQSCI-UHFFFAOYSA-N 253.389 4.765 0 1 CJAF Cc1c(-c2cccc(N)c2)[nH]c2cc(Cl)c(F)cc12 587631891 ZESJCWSAMIFMDE-UHFFFAOYSA-N 274.726 4.518 0 1 CJAF COc1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587968818 GCDZMSYUKRYAIK-VXGBXAGGSA-N 272.392 4.501 0 1 CJAF Cc1sc2c(c1C)CCN[C@]2(C)[C@H](C)C1CCCCC1 963027319 PWEHRUWUCKUVNC-FZKQIMNGSA-N 291.504 4.942 0 1 CJAF CC(=O)c1cc(O)c2c(c1)CC[C@H]1C(C)(C)CCC[C@@]21C 2356330396 RHHCLVKJBROWMZ-QFBILLFUSA-N 286.415 4.625 0 1 CJAF COc1c(C=O)cc2c([nH]c3ccccc32)c1CC=C(C)C 72113576 DSJBRDUNEIOHQN-UHFFFAOYSA-N 293.366 4.651 0 1 CJAF Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1Cl 587209394 OUSICVKWKJOQET-UHFFFAOYSA-N 279.770 4.962 0 1 CJAF Cc1c(-c2ccc(F)c(F)c2)[nH]c2cccc(F)c12 587634286 FSEFIHYTYAHSCT-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF CCCCc1c(-c2ccc(N)cc2)[nH]c2cccc(F)c12 587636096 QJZACPIZMDQRKH-UHFFFAOYSA-N 282.362 4.899 0 1 CJAF CCC[C@H](O)/C=C/C=C/CCCCCCCCCC(=O)O 26577139 SEZJAYSMRGBMKN-OKZHEVORSA-N 296.451 4.855 0 1 CJAF CCCCC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1 71316490 ULGOQKBTOWNYOS-UHFFFAOYSA-N 294.354 4.624 0 1 CJAF C=Cc1ccc(-c2nc3c(C(F)(F)F)cccc3[nH]2)cc1 586880733 GQAVXFMTPMXOGX-UHFFFAOYSA-N 288.272 4.892 0 1 CJAF CCCC[C@@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3 587527240 ZHFUCAPUOLLFNN-IBGZPJMESA-N 286.415 4.870 0 1 CJAF COC(=O)[C@@H]1CC=C(C)[C@H](CC=C(C)C)[C@H]1c1ccccc1 2356678513 JNDRXTWHKAHQRQ-IPMKNSEASA-N 298.426 4.882 0 1 CJAF CCc1c(C)ccc2c1CC[C@@H]1[C@@](C)(CO)CCC[C@]21C 14927657 WZCMIYDMAZMWKW-VAMGGRTRSA-N 286.459 4.560 0 1 CJAF CCCCC[C@H]1CCC[C@]2(CCC[C@H](O)[C@H]2CCCC)N1 28003486 BTKHRQIWTGOESJ-ZSYWTGECSA-N 295.511 4.799 0 1 CJAF CCC[C@]1(C2=CCc3ccccc32)Cc2ccccc2[C@@H]1O 45300766 YYGSNYIVZOJBJG-LEWJYISDSA-N 290.406 4.702 0 1 CJAF CCCCC(=O)O[C@@H](C)c1ccc2ccccc2c1 49071796 GYZBXNRTPOJMPO-ZDUSSCGKSA-N 256.345 4.634 0 1 CJAF CCCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1N 66103340 PDRBORPYPWQRPN-UHFFFAOYSA-N 291.398 4.599 0 1 CJAF CC[C@@H](C)[C@@H]1CCCc2c1nc1cccc3c1c2CC3 587214752 YDWSLFMCGXWOGZ-OCCSQVGLSA-N 265.400 4.799 0 1 CJAF Cc1c(-c2ccccc2Cl)[nH]c2cc(F)ccc12 587633108 SDFJBTYDBIDRJB-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF O=C(c1cccs1)c1c(C(F)F)[nH]c2cc(F)ccc12 587633480 DCZUOOSGRVQJFT-UHFFFAOYSA-N 295.285 4.537 0 1 CJAF CCCCCC=CC=CC=Cc1c(O)ccc(O)c1C=O 2356587087 XWTZRNKHLOKDOQ-UHFFFAOYSA-N 286.371 4.616 0 1 CJAF CCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC 2356777194 PDHMVWMANYCHBJ-KKUMJFAQSA-N 256.430 4.818 0 1 CJAF Clc1ccc2c(c1)-c1nc(-c3ccccc3)[nH]c1CCC2 13440055 SNWOLZVECRQTRZ-UHFFFAOYSA-N 294.785 4.886 0 1 CJAF COc1ccc2nc(-c3ccc(F)cc3Cl)sc2c1 13831165 CABYYOSJFIVJAB-UHFFFAOYSA-N 293.750 4.764 0 1 CJAF CC(C)(C)C(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C 43062973 OGKKOWHYYYQMAC-UHFFFAOYSA-N 288.431 4.970 0 1 CJAF CCN(C)CCCCOc1ccc(Oc2ccccc2)cc1 103289203 JAADMLQMILBDLE-UHFFFAOYSA-N 299.414 4.590 0 1 CJAF Fc1c(Cl)cc2nc(-c3ccoc3C3CC3)[nH]c2c1F 586902199 VUOLQLKFSLKBDY-UHFFFAOYSA-N 294.688 4.632 0 1 CJAF C(=C/c1ccccc1)\CNCc1ccc2c(c1)CCCCC2 653818643 NIHMNJYLVCZLAR-JXMROGBWSA-N 291.438 4.759 0 1 CJAF CC(C)=CCc1c(O)cc(O)cc1C=Cc1ccccc1 2356407269 VMWXDADFUOYXKC-UHFFFAOYSA-N 280.367 4.777 0 1 CJAF CC(C)=CCc1c(O)cc(C=Cc2ccccc2)cc1O 2356600420 LJFRYKIVTYCTIO-UHFFFAOYSA-N 280.367 4.777 0 1 CJAF CC[C@@H](OC(=S)Nc1ccccc1)c1ccccc1 40394381 ACTFVZQALUROCW-OAHLLOKOSA-N 271.385 4.551 0 1 CJAF O=C(c1ccccc1)N1c2ccccc2Oc2ccccc21 95572123 RZHDORZNDGYNOV-UHFFFAOYSA-N 287.318 4.771 0 1 CJAF C[C@H](CCN)CCCCCCCCCc1cccnc1 14613998 QEVJAIHNWCLJAZ-KRWDZBQOSA-N 276.468 4.730 0 1 CJAF Cc1ccc(-c2cc(N[C@@H](C)c3ccccc3)ncn2)cc1 82161162 BMHUCXPXDGBCPE-HNNXBMFYSA-N 289.382 4.625 0 1 CJAF CC1(C)C=Cc2cc3cc(-c4ccc(O)cc4)oc3cc2O1 95589896 GQRJEBZESAXFAK-UHFFFAOYSA-N 292.334 4.990 0 1 CJAF Cc1cc2[nH]c([C@H](C)SCc3ccccc3)nc2c(C)n1 586963452 OAVWVWVNQDDYBT-ZDUSSCGKSA-N 297.427 4.569 0 1 CJAF CC[C@H](C)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587955283 GWVDYSKSSRUDPA-LBPRGKRZSA-N 266.344 4.869 0 1 CJAF CN(CCCCn1ccc2ccccc21)Cc1ccccc1 1772590070 LHSBYPWERYQCKT-UHFFFAOYSA-N 292.426 4.554 0 1 CJAF c1ccc(N2[C@H]3Cc4ccccc4[C@@H]2c2ccccc23)cc1 95568547 NKZAQLVMEKCKTB-LEWJYISDSA-N 283.374 4.893 0 3 CJAF c1ccc(Nc2ccc3c(-c4ccccc4)n[nH]c3c2)cc1 3816999 UCZOJYXXXUINID-UHFFFAOYSA-N 285.350 4.974 0 1 CJAF in-vivo Cc1ccc2c(c1)[nH]c1c(-c3ccccc3F)nccc12 13587075 LJWLHPRPPDBDOB-UHFFFAOYSA-N 276.314 4.831 0 1 CJAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2c2ccccc2)N3C)cc1 36093281 YJWQTICONBXOHT-CGXNFDGLSA-N 291.438 4.729 0 1 CJAF Oc1cccc(-c2ccnc(-c3ccc(Cl)s3)c2)c1 49784786 IJRUJPYMZCIXQJ-UHFFFAOYSA-N 287.771 4.836 0 1 CJAF in-vivo FC1(c2nc3cc(Cl)cc(Cl)c3[nH]2)CCCCC1 587131466 JJBUFHTUEIKCHS-UHFFFAOYSA-N 287.165 4.999 0 1 CJAF CCC[C@@H](C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524561 OPWYBHSISHVDBA-BFUOFWGJSA-N 286.415 4.726 0 1 CJAF CC(C)(C)c1[nH]c2cccc(F)c2c1-c1ccncc1 587637020 SVFNDJLPTOFGKB-UHFFFAOYSA-N 268.335 4.667 0 1 CJAF Cc1cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2cc1F 587950905 GWCAVPOSUUILDK-UHFFFAOYSA-N 296.345 4.609 0 1 CJAF CCOc1c2ccsc2c(OCC)c2ccsc12 1647984 XKWFECQTSQIZJK-UHFFFAOYSA-N 278.398 4.913 0 1 CJAF Cc1cc([C@@H]2[C@@H]3CC[C@H](C[C@@H]2c2ccccc2)S3)on1 66111800 FXYSWUQDXHEYNK-TXCZRRACSA-N 285.412 4.518 0 1 CJAF CCCC[C@H](O)c1nc2cccc3c2c(c1CCC)CC3 587215389 MVYXPLNUIRULSY-KRWDZBQOSA-N 283.415 4.510 0 1 CJAF CCc1oc2ccccc2c1-c1nc2c(Cl)ccnc2[nH]1 586902628 DPFMBCARPNCGHH-UHFFFAOYSA-N 297.745 4.587 0 1 CJAF Cc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1Cl 587025986 QFJDBRJQZJWXCX-IHWYPQMZSA-N 274.776 4.757 0 1 CJAF C[C@@H]1CCC[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587526144 RBRYDLRAOQLZLL-ZXYWRSMDSA-N 298.426 4.726 0 1 CJAF CSc1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587630038 PBJBFPBGAHXQKE-UHFFFAOYSA-N 283.677 4.701 0 1 CJAF Cc1ccccc1-c1ccc(Cc2nc3cnccc3[nH]2)cc1 587959513 OJEIBQCOVWBALJ-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF CC=CC=CC=Cc1c(O)cc(CC=C(C)C)c(O)c1C=O 2356624620 ZKBCBIRBLMTSPC-UHFFFAOYSA-N 298.382 4.565 0 1 CJAF CCc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099371 GJGMHDCUBRXJAI-UHFFFAOYSA-N 287.362 4.625 0 1 CJAF Cc1c(-c2cc(F)ccc2F)nc2cccc3c2c1CC3 587210234 KQMHSBNZNIVZAW-UHFFFAOYSA-N 281.305 4.587 0 1 CJAF c1cc2c3c(c4c(nc3c1)[C@H]1CCCC[C@@H]1CC4)CC2 587215432 NVULUCQUVYTAPV-OCCSQVGLSA-N 263.384 4.553 0 1 CJAF Cc1cccc(-c2c(C)[nH]c3c(C)cc(Cl)cc23)n1 587627082 NHAWZCRHRMFXDB-UHFFFAOYSA-N 270.763 4.809 0 1 CJAF C/C(=C/c1nc2cncc(Cl)c2[nH]1)C1CCCCC1 587969566 ZNRLHRJFMRYJIH-YFHOEESVSA-N 275.783 4.595 0 1 CJAF COc1cc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2cc1F 587969632 RPDWWFCSMHBSNF-GHMZBOCLSA-N 290.382 4.640 0 1 CJAF CCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O 59782230 JLZNNGJOIWGTIB-IRXDYDNUSA-N 297.483 4.750 0 1 CJAF CCc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F 169325672 WEDVMUWMFDQGFT-UHFFFAOYSA-N 290.288 4.811 0 1 CJAF CSc1cccc(Nc2nc(-c3cccnc3)cs2)c1 201743458 MVBKXBXJCABDHQ-UHFFFAOYSA-N 299.424 4.671 0 1 CJAF CC(C)=CCCC(C)=COc1ccc2ccc(=O)oc2c1 2356329617 IRMHIHVKFIORQZ-UHFFFAOYSA-N 284.355 4.822 0 1 CJAF CCCCCC=CCC=CCC=CCCC(=O)OC 2356531166 QXIXLIQMMRFWPB-UHFFFAOYSA-N 264.409 4.969 0 1 CJAF CC[C@H](C)c1nc(NCc2ccccc2)c2sccc2n1 29213013 PDLJOLPNFSXSSS-LBPRGKRZSA-N 297.427 4.817 0 1 CJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(N)=O 45365178 SLPLDSHPFQWBPF-NCZFFCEISA-N 263.425 4.671 0 1 CJAF COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1 84688411 JTIBLQQIMZLSDG-SNAWJCMRSA-N 286.396 4.596 0 1 CJAF COc1ccccc1/C=C/C1=Nc2ccccc2C1(C)C 96934720 HYWOKWFRLSEKKX-OUKQBFOZSA-N 277.367 4.772 0 1 CJAF Fc1cccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12 587087509 KKPGBHWCGTZANV-UHFFFAOYSA-N 285.709 4.504 0 1 CJAF Fc1ccc(/C=C\c2nc3cccc(Cl)c3[nH]2)c(F)c1 587149185 MTLHERWFVSFKQC-ALCCZGGFSA-N 290.700 4.665 0 1 CJAF CC(=O)CCC=C(C)CC[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)O2 2356627164 YREXDJKVVZTWSU-LZLYRXPVSA-N 278.436 4.676 0 1 CJAF Clc1c2ncccc2cc2nc(C3CCCCC3)[nH]c12 82157869 FLQUKCQZPQPPJL-UHFFFAOYSA-N 285.778 4.812 0 1 CJAF c1ccc(C(O[C@@H]2C[C@@H]3CC[C@H](C2)O3)c2ccccc2)cc1 100878452 BNTXDSSATRAQRV-BWTSREIZSA-N 294.394 4.503 0 1 CJAF Cc1ccc2c(ccc3nc(/C=C\c4ccsc4)[nH]c32)n1 587024732 BHXGHFHGARRMCR-CLTKARDFSA-N 291.379 4.651 0 1 CJAF CC1(C)[C@@H]2CC[C@@]1(C)c1nc3cccc4c3c(c12)CC4 587214647 CNWUMQHLPORKRR-YJYMSZOUSA-N 263.384 4.508 0 1 CJAF CCOc1cc(-c2cccc(F)c2)nn1C1CCCCC1 587871372 GGHOFVZQLJWYDI-UHFFFAOYSA-N 288.366 4.593 0 1 CJAF Clc1ccc2nc(/C=C/C=C/c3ccncc3)oc2c1 1857534109 LOOIMDDTQJHWSS-ZPUQHVIOSA-N 282.730 4.603 0 1 CJAF C[C@]12CCC=C1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2 2356341691 USFFKSLFSYXDCE-URXDRIIQSA-N 274.448 4.700 0 1 CJAF COc1cc(C)c(OC(C)=O)c2c1[C@H](C)CC[C@H]2C(C)C 2356609546 FGAHXHUUZJEQAK-RISCZKNCSA-N 290.403 4.566 0 1 CJAF COc1ccc2c(c1)OC[C@H]2CCCCc1ccccc1 230515449 USYCNMLDUUTUDK-MRXNPFEDSA-N 282.383 4.584 0 3 CJAF CC(C)CCc1ccc(-c2cnc3ccccc3n2)s1 26261010 GYCPNPPTUYDXAY-UHFFFAOYSA-N 282.412 4.947 0 1 CJAF CN(C)CCSC1=Cc2ccccc2Oc2ccccc21 27557060 XWQAESXDEPEQSB-UHFFFAOYSA-N 297.423 4.585 0 1 CJAF CCCC[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090402 ZYPXTTXHMBCKFT-HZPDHXFCSA-N 265.828 4.756 0 1 CJAF in-vivo CCc1ccc(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)cc1 95585812 MZEHOLWKLPPFPK-QGZVFWFLSA-N 299.801 4.638 0 1 CJAF CCC/C=C/C=C/c1nc2ccc(OC)cc2n2cccc12 169340784 GRUDAVPYSBRTHD-SBIWHPGTSA-N 292.382 4.866 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3cnn(CC)c3)c(C)c2c1 587642536 MGUGEUJZAASNLR-GFCCVEGCSA-N 281.403 4.873 0 1 CJAF CSc1ccc(-c2csc(-c3ccc(C)nc3)n2)cc1 587924654 HOFPYZYXOIEYOH-UHFFFAOYSA-N 298.436 4.902 0 1 CJAF c1ccc(-c2ccc3c(c2)CCN[C@H]3c2ccsc2)cc1 962666842 LUMLUAUPEHDDCB-IBGZPJMESA-N 291.419 4.650 0 1 CJAF Cc1ccc(-c2ccc3c(C=O)c(O)ccc3c2)cc1Cl 169699698 KNFKNSHGZHOHLR-UHFFFAOYSA-N 296.753 4.987 0 1 CJAF Cc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1C 587153372 ZESSAXULJAVMLU-OLZOCXBDSA-N 298.336 4.729 0 1 CJAF C[C@]1(CCC2CC2)NCCc2cc(-c3ccccc3)ccc21 962664445 GVCDFNUJJWEBNB-OAQYLSRUSA-N 291.438 4.905 0 1 CJAF CCSc1ccc(-c2ccccn2)c2c1C(=O)C[C@H](C)C2 8886 GXYIMPYRUIKXIS-GFCCVEGCSA-N 297.423 4.626 0 1 CJAF O=C(O)CCCc1cc2c(s1)-c1cccc3cccc-2c13 1625454 HEOZHPHHDIDGAJ-UHFFFAOYSA-N 294.375 4.956 0 1 CJAF CCc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12 13645127 MRGUGRIOWDDLNC-UHFFFAOYSA-N 282.314 4.620 0 1 CJAF Fc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1 26269255 VADPXIGMOXTOSZ-UHFFFAOYSA-N 267.278 4.694 0 1 CJAF Oc1ccc(C(=C2C[C@@H]3CC[C@@H]2C3)c2ccc(O)cc2)cc1 101199479 WWSYOXDHGUCPHK-CZUORRHYSA-N 292.378 4.720 0 1 CJAF CCNc1ccc(/C=C/c2c(F)cccc2F)cc1 299833168 JYHUYKWMNGNMOO-DHZHZOJOSA-N 259.299 4.567 0 1 CJAF CCCCC1CCC(c2nc3cncc(C)c3[nH]2)CC1 586883914 IMNPRPLRGDKGKL-UHFFFAOYSA-N 271.408 4.730 0 1 CJAF CC[C@H](Oc1ccccc1F)c1nc2cccc(C)c2[nH]1 587155551 MBXXNEPDIAOCSJ-AWEZNQCLSA-N 284.334 4.541 0 1 CJAF CSc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587961744 TWHAFFLOIJFIAS-ZFWWWQNUSA-N 294.423 4.631 0 1 CJAF Cc1cc2nc(CC3CCC(C)(C)CC3)[nH]c2cc1F 587963652 PRYQDSRSILMQBR-UHFFFAOYSA-N 274.383 4.769 0 1 CJAF CC[C@H](C)CCCC=C[C@@H](C)[C@@H](O)CCCCCC(=O)O 2356614149 JDRSUMSNQYUZNP-BBWFWOEESA-N 298.467 4.791 0 1 CJAF C[C@H](Cc1ccccc1)NCCCCCc1ccccc1 13736010 HJSNGVRGYKYSOZ-GOSISDBHSA-N 281.443 4.620 0 1 CJAF Cc1cc(O)cc2c1-c1ccc(O)c(C)c1O[C@H]2CC(C)C 28570452 XRCMQBQDKLVHIO-KRWDZBQOSA-N 298.382 4.861 0 1 CJAF Cc1cc(C)c(Nc2nc(-c3ccccn3)cs2)c(C)c1 473135826 LKZQURHSLBTAJJ-UHFFFAOYSA-N 295.411 4.874 0 1 CJAF C1=C(c2ccccc2)Cc2c(nc3cccc4c3c2CC4)C1 587215911 WRDHQWAAUZCQKC-UHFFFAOYSA-N 283.374 4.516 0 1 CJAF CN(C)C(c1ccccc1)(c1ccccc1)c1ccccc1 53026088 CJTMNDMKZBYLNA-UHFFFAOYSA-N 287.406 4.540 0 1 CJAF in-vivo CCCCCC(=O)N1C[C@@H](C)c2c1cc(O)c1ccccc21 263620996 RUAITRBXVQXTLB-CYBMUJFWSA-N 297.398 4.576 0 1 CJAF in-vitro Fc1cc2[nH]c(/C=C/c3ccsc3)nc2cc1Cl 587025626 LYMOSOPONXIVJC-OWOJBTEDSA-N 278.739 4.587 0 1 CJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CCCCC3 587208439 WKEMLMPVJGVSIP-UHFFFAOYSA-N 299.373 4.715 0 1 CJAF Cc1c(CCCC(C)C)nc2cccc3c2c1CC3 587212961 DTHQOTDDGYFLPN-UHFFFAOYSA-N 253.389 4.621 0 1 CJAF CCCC[C@H]1CCc2nc3cccc4c3c(c2C1)CC4 587214703 DIQUAOFBHLUBSP-ZDUSSCGKSA-N 265.400 4.629 0 1 CJAF CC[C@]1(CCCC(C)C)CC(=O)c2cc(C)cc(N)c2O1 587403419 LXRXXPRXZLLCEJ-SFHVURJKSA-N 289.419 4.518 0 1 CJAF Cc1cccc(-c2c(C)[nH]c3cc(Cl)c(F)cc23)n1 587632200 SLSBJDGQXCBHEL-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF CC(C)c1cc2c(cc1O)[C@]1(C)C=CCC(C)(C)[C@@H]1CC2=O 2356439546 UUMQFSDKOLOWTH-ICSRJNTNSA-N 298.426 4.962 0 1 CJAF CCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 29124462 IWAZRTQOOAVKDN-DOTOQJQBSA-N 260.421 4.783 0 1 CJAF in-vivo c1ccc2c(-c3cc4c5c(cccc5n3)CC4)nccc2c1 587212668 PYNNQGNWRCPJLK-UHFFFAOYSA-N 282.346 4.549 0 1 CJAF C/C(=C\c1nc2ccc(F)c(F)c2[nH]1)C1CCCCC1 587967427 JXOUXBISJUFFHB-MDZDMXLPSA-N 276.330 4.825 0 1 CJAF Cc1cc(C)c(Nc2ccc3c(c2)CCC3)c(C)c1 653835848 HTKSTTQEFHAYLK-UHFFFAOYSA-N 251.373 4.844 0 1 CJAF C[C@@]1(CCC2CC2)NCCc2cc(-c3ccccc3)ccc21 962664443 GVCDFNUJJWEBNB-NRFANRHFSA-N 291.438 4.905 0 1 CJAF Fc1ccc(-c2ccc(CN3CCCCC3)o2)cc1Cl 1772628698 OQUJKCGFDXZBBC-UHFFFAOYSA-N 293.769 4.725 0 1 CJAF CC/C=C/c1cc(C)ccc1/C=C/CCCC(=O)O 1857634918 RNCKUIWKSTYLRP-HNJDCKIISA-N 258.361 4.686 0 1 CJAF CCC[C@@H]1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21 28571347 BJWMFAXDZSURKC-INIZCTEOSA-N 284.355 4.615 0 1 CJAF CCCCCCc1ccc(Oc2ccccn2)c(O)c1 29050446 GGLAALKBNDMDTG-UHFFFAOYSA-N 271.360 4.702 0 1 CJAF in-vivo Cc1cc2oc(-c3ccccc3)cc(=O)c2c(C)c1Cl 96927859 WLQPUJIXZQAZNG-UHFFFAOYSA-N 284.742 4.730 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cc(C)cc(C)c4c(N)c3[C@@H](C1)C2 100869845 GOVGODJNGLRRGL-GJZGRUSLSA-N 292.426 4.820 0 1 CJAF Clc1ccccc1-c1[nH]ccc2c3ccccc3nc1-2 101180739 MIYVNMLWWOCZFI-UHFFFAOYSA-N 278.742 4.988 0 1 CJAF CC(C)COCCCOc1ccc(CC(C)(C)C)cc1 103184824 YAPZONGWUNHYFV-UHFFFAOYSA-N 278.436 4.717 0 1 CJAF Fc1ccc2[nH]c(-c3nc4ccccc4[nH]3)c(Cl)c2c1 587175611 WCOAAFNCDVRLGU-UHFFFAOYSA-N 285.709 4.504 0 1 CJAF Cc1cccc(CN2C=C[C](Cc3ccccc3)C=C2)c1 2356814418 KRDIFUVTADGCGW-UHFFFAOYSA-N 274.387 4.655 0 1 CJAF Clc1ccc2sc(-n3ccc4ccccc43)nc2c1 1640478 IROFCXZRUHPDIZ-UHFFFAOYSA-N 284.771 4.894 0 1 CJAF CC(C)=C/C=C/[C@@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@@H](C)[C@H]2[C@H]13 13301202 RTLBATILCLJLNX-QCIQFDQOSA-N 286.459 4.888 0 1 CJAF Oc1ccc(C(=Cc2ccccc2)c2ccc(O)cc2)cc1 13492380 CKNFKDYCAQZYBQ-UHFFFAOYSA-N 288.346 4.687 0 1 CJAF in-vivo CCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 13742497 LSFUFJYYLJNECE-MWDXBVQZSA-N 277.839 4.706 0 1 CJAF C[C@H]1C[C@H]1C1=N[C@H](/C=C\CCCc2ccccc2)CS1 26577886 DSLWRWARKTUFIZ-SXZGDUGYSA-N 285.456 4.735 0 1 CJAF Clc1ccc(NC2=NCCC3(CCCCC3)S2)cc1 169308899 DLEJAHXLMNCPMF-UHFFFAOYSA-N 294.851 4.948 0 1 CJAF C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@]2(C)CCCC=C12 261168739 SNJUIXSSEIVANC-JKGDKZGHSA-N 288.475 4.946 0 1 CJAF Clc1cc(Cl)c2[nH]c(-c3ncccc3Cl)nc2c1 587064428 BDUUYVHXHBKVOF-UHFFFAOYSA-N 298.560 4.585 0 1 CJAF Fc1ccc2c(-c3nc4ccc(Cl)cc4[nH]3)coc2c1 587175430 SBFKKYNUPQOICL-UHFFFAOYSA-N 286.693 4.769 0 1 CJAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(O)=CC[C@@]43C)[C@@H]1CCC2=O 253757015 REWRPWNDGYFELW-TUDKHRTISA-N 288.431 4.650 0 1 CJAF Fc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1 299865533 UFNCAXFWTSDYDN-UHFFFAOYSA-N 293.341 4.509 0 1 CJAF CCc1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1 587150188 LBOKSQGLFWYWDU-YVMONPNESA-N 284.309 4.574 0 1 CJAF Cc1cccnc1-c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633536 FZGXRKHNDJRDJW-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(F)cc2[nH]1 587951965 KPNNTVYGNUJWSQ-KFNAQCHYSA-N 290.382 4.748 0 1 CJAF CC1=CC(=C[C@@H]2[C@H]3C[C@@H](CC4=CC[C@@H](C)[C@H]43)C2(C)C)OC1=O 2356480957 XQQZPATVVVRDDN-UKLXLRDVSA-N 298.426 4.638 0 1 CJAF CC(C)=CCc1c(O)ccc2[nH]c3ccc(C)cc3c12 15261919 SHNRPNUTQQJVJO-UHFFFAOYSA-N 265.356 4.844 0 1 CJAF CCCN(CCC)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl 29309206 QLYSWDILAIANPC-TZMCWYRMSA-N 286.246 4.971 0 1 CJAF c1ccc(C[C@@H]2CCc3c2nc2cccc4c2c3CC4)cc1 587213095 GLONPCKCUWGIHR-INIZCTEOSA-N 285.390 4.606 0 1 CJAF Cc1cc(C(=O)c2coc3ccc(Cl)cc23)c(C)s1 587279440 UIEFXGNDCRKBRV-UHFFFAOYSA-N 290.771 4.996 0 1 CJAF CCCCCc1nc(-c2cc(F)ccc2F)cs1 587921662 PHFBREWIVASUKI-UHFFFAOYSA-N 267.344 4.821 0 1 CJAF c1ccc([C@H]2CN3CCCCC[C@H]3c3ccccc32)cc1 29238109 WHSGDLAYIFWZTF-UXHICEINSA-N 277.411 4.749 0 1 CJAF CC[C@@H](O)/C=C/C=C/C/C=C\CCCCCCCC(=O)O 238783514 ILSZLGCGBGSHFR-XDQQDLJCSA-N 294.435 4.631 0 1 CJAF Fc1c(Cl)cc2nc(/C=C/c3ccsc3)[nH]c2c1F 587026161 SBQZHTGIJMJKJK-OWOJBTEDSA-N 296.729 4.726 0 1 CJAF Cc1ccc(C)c2[nH]c(CCc3ccccc3Cl)nc12 587058505 HAMAEKZHZSQMMQ-UHFFFAOYSA-N 284.790 4.618 0 1 CJAF Cc1nc2cccc3c2c(c1CC1CC1)-c1ccccc1C3=O 587206238 LBWYYGOEAUBXPF-UHFFFAOYSA-N 299.373 4.707 0 1 CJAF Cc1ccc(SCc2cc3c4c(cccc4n2)CC3)cc1 587216847 OORLZOFVWRVBNM-UHFFFAOYSA-N 291.419 4.934 0 1 CJAF CC(C)c1ccc2c(c1)c1c3n2C=CN(C)[C@@H]3CCC1 2356829217 IVYPQHRHBPTOTR-QGZVFWFLSA-N 266.388 4.516 0 1 CJAF Cc1cc(/C=C/c2cccs2)cc(Cl)c1O 29553162 WWPJKBZSWOGPFF-SNAWJCMRSA-N 250.750 4.586 0 1 CJAF Cc1cccc(C2(N3CCCCC3)CCCCC2)c1 32250440 BMFKUCGCXMDGBK-UHFFFAOYSA-N 257.421 4.640 0 1 CJAF Cc1cc2nc(CSCc3ccsc3)[nH]c2cc1F 587026966 NULYUIJMHRHXGV-UHFFFAOYSA-N 292.404 4.505 0 1 CJAF CCc1ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2c1 587033133 DNJIGALNRZOKOX-LLVKDONJSA-N 296.439 4.979 0 1 CJAF CC(=Cc1cc2ccccc2c2ccccc12)[N+](=O)[O-] 3850481 XIPWFWNFVWILAC-UHFFFAOYSA-N 263.296 4.631 0 1 CJAF biogenic Clc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1 587208796 ASOPOEWPLZKPMT-UHFFFAOYSA-N 293.797 4.772 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2c(F)cnc(Cl)c2[nH]1 587969576 ZSAHKQSUDRDLBA-YFHOEESVSA-N 293.773 4.900 0 1 CJAF CCC[C@@]1(C(C)(C)C)OC(=O)Nc2ccc(Cl)cc21 6381144 ZOVNAEJOZMNXDU-OAHLLOKOSA-N 281.783 4.944 0 1 CJAF CCNC(c1ccccc1)(c1ccccc1)c1ccccc1 6438733 KYBLIFDCMOAZIH-UHFFFAOYSA-N 287.406 4.588 0 1 CJAF in-vivo C[C@@]12C=Cc3occc3[C@H]1CC[C@]13CC(=O)[C@H](CC[C@@H]12)C3 25756862 ZUHATORLUREVSD-BBYRXKHUSA-N 282.383 4.566 0 1 CJAF CC/C=C\C[C@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)O 33526486 BZXZFDKIRZBJEP-TTXFDSJOSA-N 294.435 4.753 0 1 CJAF in-vitro C[C@@H](N)C1(c2ccc(-c3ccccc3)cc2)CCCCC1 66112426 CELRKOSFIVSEBS-MRXNPFEDSA-N 279.427 4.903 0 1 CJAF CCCCC/C=C/C=C\[C@H](O)C/C=C\CCCCC(=O)O 207516432 JIYAONITMKZUHD-UJOGHELSSA-N 294.435 4.631 0 1 CJAF C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 253665639 PTPHNYFLJRHMHK-KOUJMVCDSA-N 274.448 4.700 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc12 587163043 ZLKWTOCBDVHCBZ-LSDHHAIUSA-N 280.346 4.590 0 1 CJAF c1cc2c3c(c4c(nc3c1)CC[C@@H]1CCCC[C@H]41)CC2 587215121 IDOVROLYZOFLLL-JSGCOSHPSA-N 263.384 4.553 0 1 CJAF CCc1c([C@@H]2CCOC(C)(C)C2)nc2cccc3c2c1CC3 587215160 CDLFDXWTBSMPEB-CQSZACIVSA-N 295.426 4.568 0 1 CJAF CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21 13779471 PPGNMFUMZSAZCW-TXBLCUFMSA-N 294.394 4.940 0 1 CJAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1C3=O 24611243 DMEKIENJDRNRCK-UHFFFAOYSA-N 293.341 4.645 0 1 CJAF C/C(=C\c1cc(O)cc(O)c1)c1ccc(C(F)(F)F)cc1 40913774 RNHLNSUTABABRR-UXBLZVDNSA-N 294.272 4.677 0 1 CJAF Cc1ccc(-c2nc(CN[C@H](C)c3ccccc3)co2)cc1 72101000 AGDNYZSNNQIBEC-OAHLLOKOSA-N 292.382 4.501 0 1 CJAF C[C@H](CSc1ccc(F)cc1)c1nc2ccccc2[nH]1 587171928 VOTODHRINOYGHT-LLVKDONJSA-N 286.375 4.598 0 1 CJAF CC[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524668 LUPREGUZPKSNGE-QRWLVFNGSA-N 298.426 4.870 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2cc(F)cc(F)c2[nH]1 587967394 JGUZOOTVOSDTPQ-YRNVUSSQSA-N 276.330 4.991 0 1 CJAF Cc1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2 12970755 UJQXZVLPQFZFJK-ZDUSSCGKSA-N 253.389 4.694 0 3 CJAF Cc1cc(O)ccc1C(C)(C)C(C)(C)c1ccc(O)cc1C 28757836 KFSWIFPLQYWIFW-UHFFFAOYSA-N 298.426 4.970 0 1 CJAF OCCCCC/C=C/C=C/C=C/C=C/c1ccccc1 28868929 LTDCYHGYBSKSHI-ZQZHLYLSSA-N 268.400 4.921 0 1 CJAF Cc1ccccc1-c1nc(CNCCC2=CCCCC2)co1 72101199 OTTAHSYQHSRHCL-UHFFFAOYSA-N 296.414 4.630 0 1 CJAF C=Cc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1 168023335 SSURJOPYEJVALX-MDZDMXLPSA-N 266.340 4.517 0 1 CJAF CC[C@@H](CCC[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 253666828 FQKVQIOTVGTPSC-VGWMRTNUSA-N 266.425 4.571 0 1 CJAF CCCc1[nH]c2cc(F)ccc2c1NC(=O)OC(C)(C)C 587635783 SGLULJHBHSIGSG-UHFFFAOYSA-N 292.354 4.607 0 1 CJAF Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@H]1CC[C@H]3C1 102253431 MFCAQNIOPITHCW-GJZGRUSLSA-N 294.442 4.923 0 3 CJAF CC(C)=CCc1cc2c(cc1O)[nH]c1ccc(C)cc12 6522996 BBPNJGRZPSCZBB-UHFFFAOYSA-N 265.356 4.844 0 1 CJAF biogenic,in-vitro Fc1ccc(-c2ccc3c(c2)CC=C3c2cccnc2)cc1 40430668 PXMHLKMARVCKIX-UHFFFAOYSA-N 287.337 4.876 0 1 CJAF CCC/C=C/C/C=C\C/C=C\CCCCC(=O)O 199146744 SBEXLJDCZSJDLW-IISVKSLHSA-N 250.382 4.880 0 1 CJAF CCCC1(c2nc3ccc4c(c3[nH]2)CCCC4)CCC1 586877983 ZNQSPQVWDRHHGQ-UHFFFAOYSA-N 268.404 4.664 0 1 CJAF Cc1c(F)ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12 587965523 BCGMZUVNMMQGEV-UHFFFAOYSA-N 296.389 4.850 0 1 CJAF COc1ccccc1NC(=O)/C=C/C=C(\C)CCC=C(C)C 40864110 YKKGESPRLDWLIK-BDHXRYBTSA-N 299.414 4.883 0 1 CJAF CC(C)CCc1cc(CCC(C)C)nc(NCC(C)C)n1 40950224 SWJREXKOMWYNRA-UHFFFAOYSA-N 291.483 4.722 0 1 CJAF CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C)cc1 299834337 LFFKQUZAJHNNAQ-NTCAYCPXSA-N 272.388 4.845 0 1 CJAF Cc1ccc(C)c(-c2nc3cccc4c3c(c2C)CC4)c1 587214256 PYQAKEADNPKBGR-UHFFFAOYSA-N 273.379 4.926 0 1 CJAF Cc1ccc2[nH]c3c(c2c1)CCN[C@H]3CC1CCCCC1 26667989 ODVMSLIYOUYHRS-SFHVURJKSA-N 282.431 4.634 0 1 CJAF CC[C@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCCC(=O)O 34961770 HKSDVVJONLXYKL-WNXNINIXSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CCCN1[C@@H]([C@@H]2CC=CCC2)c2ccccc2C[C@H]1C 963231433 QZJJXKQCAMVJSC-MDZRGWNJSA-N 269.432 4.741 0 1 CJAF C[C@@H]1C(=O)CC[C@@]2(C)[C@@H]3CCc4cocc4[C@@]3(C)CC[C@H]12 2356785599 AKFDVSDCWFZBDI-OXQYBPPISA-N 286.415 4.515 0 1 CJAF CCc1ccc(OC)c([C@@H](OC)c2ccc(Cl)cc2)c1 28760850 VSPODEPTEKTCLN-KRWDZBQOSA-N 290.790 4.647 0 1 CJAF Cc1oc(C(=O)O)cc1Nc1ccc(-c2ccccc2)cc1 169343481 ZVRDOKWSZFZDEE-UHFFFAOYSA-N 293.322 4.697 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1CC(F)=C(F)F 587627765 BWIGUKKDLIPCRW-UHFFFAOYSA-N 277.648 4.889 0 1 CJAF C=CC=CC[C@@H]1CCC[C@@H]2N[C@H](CCCC=CO)CC[C@@H]12 2356756956 GXZCKCZTZVNHRX-YRXWBPOGSA-N 289.463 4.898 0 1 CJAF Cc1ccc(C2=CS/C(=C3/C=Nc4ccccc43)N2)cc1 100563041 TTXYBUUSDHYZBF-SDXDJHTJSA-N 290.391 4.715 0 3 CJAF c1ccc(CCCC2=NO[C@H](c3ccccc3)C2)cc1 40939258 VRULQYCGVJWOMS-SFHVURJKSA-N 265.356 4.527 0 1 CJAF Cc1c(-c2ccc(F)cc2F)[nH]c2cc(F)ccc12 587635097 ZXYQXASYDKIEGU-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF C1=C[C@H](N(c2ccccc2)[C@H]2C=CCCC2)CCC1 1616661 OLUMBIYSBOFFQV-ROUUACIJSA-N 253.389 4.710 0 1 CJAF CCc1ccc(CCC(=O)c2ccc(CC)cc2)cc1 13378037 HWWCQQMKASAEQD-UHFFFAOYSA-N 266.384 4.627 0 1 CJAF Clc1ccc2c(c1)C/C(=C/C=C/c1ccccc1)CO2 73197617 JULHYHKYJADNAQ-GVEAZFNLSA-N 282.770 4.915 0 1 CJAF Fc1cc(-c2nc3ccccc3o2)c(F)c(Cl)c1F 103177189 GBMQBENWFAZJHI-UHFFFAOYSA-N 283.636 4.566 0 1 CJAF Fc1ccc2c(Nc3cccc(Cl)c3)ccnc2c1 205390561 QTKFKQPQDOAFPO-UHFFFAOYSA-N 272.710 4.771 0 1 CJAF Fc1cccc2[nH]c(C(F)(F)F)c(Cc3ccccc3)c12 587634290 XORDSTRQOGAPLH-UHFFFAOYSA-N 293.263 4.917 0 1 CJAF COc1cc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2cc1C 587968876 HPXQUZFWNYDOSV-CHWSQXEVSA-N 286.419 4.810 0 1 CJAF COc1ccc(-c2ccc(-c3ccccc3)o2)c(OC)c1 1857755672 LKAAWWOAGZWRJD-UHFFFAOYSA-N 280.323 4.631 0 1 CJAF C[C@@H](C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 13672526 XEHXGRZQFPFESG-SNVBAGLBSA-N 294.272 4.561 0 1 CJAF Clc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12 13977658 WWRCUWKJSTWNFG-SDNWHVSQSA-N 294.785 4.673 0 1 CJAF COc1c(-c2cc(-c3ccccc3)on2)ccc2occc12 34499244 LIDVCGVURBDYCI-UHFFFAOYSA-N 291.306 4.763 0 1 CJAF CC(C)CCCc1ccc2cc(C(=O)O)ccc2c1 143378359 ZQLORCYRMVILSV-UHFFFAOYSA-N 256.345 4.517 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc12 586886878 GYCJHQOPQHERQH-JXFKEZNVSA-N 288.394 4.551 0 1 CJAF CC(C)CC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522541 IWQJQCSTFWLJBR-LJQANCHMSA-N 286.415 4.726 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2ccc(Cl)nc2[nH]1 587969503 YIPAQXOLOCDQQT-LUAWRHEFSA-N 275.783 4.761 0 1 CJAF Cc1ccc(C(C)C)c(OC(=O)NC2CCCCCC2)c1 1772587137 RPDSOZOZGINLCZ-UHFFFAOYSA-N 289.419 4.930 0 1 CJAF FC(F)(F)c1cccc(Nc2nccc3ccccc23)c1 66259070 TUKFHJNEGDCBMA-UHFFFAOYSA-N 288.272 4.997 0 1 CJAF CCOCc1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)o1 586903564 QYMUEHVGOMCMKR-UHFFFAOYSA-N 298.386 4.657 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cc(C)c(F)cc2[nH]1 586903978 OYMHHZMXPROPOM-UHFFFAOYSA-N 294.329 4.986 0 1 CJAF COc1cccc2nc([C@H](C)SCc3ccccc3)[nH]c12 586962008 AEEUCWWTXCOKKS-LBPRGKRZSA-N 298.411 4.566 0 1 CJAF Cc1ccc2nc(CC3CCC(C)(C)CC3)[nH]c2c1 587963680 QINNQYCRZYHQKH-UHFFFAOYSA-N 256.393 4.630 0 1 CJAF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)CC[C@]31[C@@]2(C)C1CCCC1 2356358867 YQXNSCBCKDVMTC-JSHKDTHFSA-N 288.431 4.794 0 1 CJAF CC(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)C[C@@H](O)[C@@]4(C)C[C@H]4[C@@H]3[C@@H]12 238748040 JXDKJHNZVVRXON-QOFRVKGVSA-N 290.491 4.882 0 1 CJAF Cc1c(-c2cc(F)cc(F)c2)[nH]c2cccc(F)c12 587634224 FFONWXRLGPOJPN-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF Cc1nc2ccc(N(C)C)cc2cc1C1=CCCCC1 653912235 XWNJVBAUVHHYGQ-UHFFFAOYSA-N 266.388 4.567 0 1 CJAF CCN(CCc1ccccc1)[C@@H]1CCc2ccsc2CC1 1911582588 SEAFGKDECAPHQX-GOSISDBHSA-N 299.483 4.560 0 1 CJAF CCC=C[C@H](CC)C[C@@]1(C)C[C@H](CC)C(=CC(=O)OC)O1 2356694700 CQSUOAMXLAIXBZ-MPGHIAIKSA-N 294.435 4.631 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H](O)[C@@H]3[C@@H]12 34551352 QQHDEGUZXBOWLH-HXCJBJRFSA-N 290.491 4.882 0 1 CJAF CC/C=C\C/C=C\C=C1\O[C@H]1CCCCCCCC(=O)O 59207419 AAJODOMQIUQTFG-AAKOTQCJSA-N 292.419 4.997 0 1 CJAF in-vitro Cc1cc(C)c2[nH]c(-c3cc(N)cc4ccccc34)nc2c1 587252560 ZJSNBFYKFMIDEV-UHFFFAOYSA-N 287.366 4.582 0 1 CJAF Cc1cc(Cl)cc2c(O)c(-c3ccc(F)cc3)[nH]c12 587623924 AKGFTBFIANEDDP-UHFFFAOYSA-N 275.710 4.641 0 1 CJAF CN(C/C=C/c1ccccc1F)Cc1coc2ccccc12 1772580464 JCZJROXQECALDQ-SOFGYWHQSA-N 295.357 4.717 0 1 CJAF C=CC(C)=CCC[C@@H](C)Cc1cc(C(=O)OCC)co1 2356662122 CSOBPKZBMLCLBA-CQSZACIVSA-N 276.376 4.547 0 1 CJAF CCN1CC[C@@H]2[C@H](C1)c1ccccc1[C@H]2c1ccc(C)cc1 27856026 XMVJZOLFYHUDSE-NJDAHSKKSA-N 291.438 4.566 0 1 CJAF Clc1ccc(C[C@H]2COc3ccc(Cl)cc3C2)cc1 42923026 JOWBFAKRWPERIN-GFCCVEGCSA-N 293.193 4.787 0 1 CJAF CC1=C[C@H](C)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 227190591 MFIWVSVHCBTSPZ-KYNGSXCRSA-N 263.384 4.655 0 1 CJAF c1ccc(Cc2ccc([C@H]3C[C@@H](N4CCCC4)C3)cc2)cc1 299846143 UZKNGJDVPHHCPI-OYRHEFFESA-N 291.438 4.619 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1N1CCCCCC1 587627310 SDMOHFHUTWMNMV-UHFFFAOYSA-N 276.811 4.819 0 1 CJAF Cc1c(-c2ccc(Cl)cc2O)[nH]c2cc(F)ccc12 587632656 GJXPHMCHLBDZLI-UHFFFAOYSA-N 275.710 4.641 0 1 CJAF CC(C)(C)c1[nH]c2cc(F)ccc2c1-c1ccncc1 587637226 YDXFMHMCXKTXKI-UHFFFAOYSA-N 268.335 4.667 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(N3CCCCC3)c2c1 587644301 TXQLLKQDLIULEO-CYBMUJFWSA-N 270.420 4.980 0 1 CJAF CSc1ccc([C@@H]2CSc3ccccc3N2)cc1 40936386 CKYBUZPMONPXMA-AWEZNQCLSA-N 273.426 4.667 0 1 CJAF COc1ccc(C/C=C/CCCCc2ccc(O)cc2)cc1 49073508 KKEWIPFKFMKFHF-GQCTYLIASA-N 296.410 4.913 0 1 CJAF Cc1c(C)c2c(c(C)c1Cl)NC[C@@H](c1ccccc1)O2 95577117 OOZSGNSLNPWYGO-AWEZNQCLSA-N 287.790 4.811 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccc(F)c(C)c2[nH]1 586902630 DVDHEFWQKXAIBU-UHFFFAOYSA-N 294.329 4.986 0 1 CJAF Cc1ccc(-c2ccc(-c3nc4cc(O)ccc4[nH]3)cc2)o1 586902990 JTTRGSNIPMXLEH-UHFFFAOYSA-N 290.322 4.504 0 1 CJAF Clc1cccc2nc(CCc3cc4ccccc4o3)[nH]c12 586904618 ZLSIVZPQVVNXTR-UHFFFAOYSA-N 296.757 4.748 0 1 CJAF COc1cc(C)c(OC(C)=O)c2c1[C@H](C)CC[C@@H]2C(C)C 2356609544 FGAHXHUUZJEQAK-BXUZGUMPSA-N 290.403 4.566 0 1 CJAF CN(CCCCCc1ccccc1)CCCc1ccccc1 13736060 SFQDRARITKKUSW-UHFFFAOYSA-N 295.470 4.964 0 1 CJAF CCC(CC)c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 66262691 FSTACZPIKGOMKL-AATRIKPKSA-N 298.382 4.877 0 1 CJAF Cc1ccc([C@H]2CCc3c2nc2cccc4c2c3CC4)cc1 587213064 GCJJSKWRVHDPHL-MRXNPFEDSA-N 285.390 4.720 0 1 CJAF Cc1c(-c2cccc(Cl)c2)[nH]c2cccc(F)c12 587632716 JAKRVPJWJVGGTQ-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF C(=C/c1c[nH]c2ccccc12)\c1cccc2cnccc12 1857655353 XNVICLOXVWXPIC-CMDGGOBGSA-N 270.335 4.887 0 1 CJAF CNCC[C@H](Oc1cccc2sccc12)c1ccccc1 3961894 WTTJZWROJURIHZ-INIZCTEOSA-N 297.423 4.631 0 1 CJAF CCCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@@H]1N2C 100812555 BGNPBRDPWFXAKX-OKYOBFRVSA-N 271.448 4.752 0 1 CJAF CC(=O)OC[C@@H](C)CC/C=C(\CC=C(C)C)C(C)C 238741996 SNDLTEAERGYILY-ZUZCKIMGSA-N 266.425 4.905 0 1 CJAF C[C@@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 253644197 HFVMLYAGWXSTQI-OFDNVBIUSA-N 272.432 4.764 0 1 CJAF O=C(c1cc(F)ccc1F)c1coc2ccc(Cl)cc12 587279205 YFCMSPSCTUXQIM-UHFFFAOYSA-N 292.668 4.595 0 1 CJAF CC(C)Oc1ccc2nc(CC3CCCCCC3)[nH]c2c1 587960700 MILVSNWDKJTTDH-UHFFFAOYSA-N 286.419 4.863 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(Cl)ncc3[nH]2)C1 587968847 GOBVMCQAVTZHOU-NXEZZACHSA-N 277.799 4.541 0 1 CJAF CCC[C@@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587525239 RGOFSJNPOXDFIP-IBGZPJMESA-N 286.415 4.726 0 1 CJAF C[C@H](CO)c1ccc2c(c1)CC[C@@H]1C(C)(C)CCC[C@]21C 2356329494 GGZQEZGFAGIZCJ-LXGCGDOSSA-N 286.459 4.813 0 1 CJAF CC(C)(C)c1cc(-c2cscn2)cc2c1OCC2(C)C 22606 MHNXOFNAWLSMHO-UHFFFAOYSA-N 287.428 4.778 0 1 CJAF CC(C)=Cc1nc2cc(C(=O)O)ccc2n1C1CCCCC1 13588420 HKSGSHNGFFDVRH-UHFFFAOYSA-N 298.386 4.663 0 1 CJAF CCC(=O)c1oc2cc(-c3ccccc3)cc(O)c2c1C 27086023 GDAZCGDRNJPTPL-UHFFFAOYSA-N 280.323 4.707 0 1 CJAF C[C@@H](OC(=S)Nc1ccccc1)c1ccc(Cl)cc1 40892124 QAYITSGNUSQOTR-LLVKDONJSA-N 291.803 4.815 0 1 CJAF CCCCC[C@H](C)NCc1coc(-c2cccc(C)c2)n1 72183086 VFIMSYSYCQHAQM-HNNXBMFYSA-N 286.419 4.708 0 1 CJAF Cc1cc([C@@H]2[C@@H]3CC[C@@H](C[C@@H]2c2ccccc2)S3)on1 101388856 FXYSWUQDXHEYNK-HDEZJCGLSA-N 285.412 4.518 0 1 CJAF Cc1ccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2c1 587131812 UWEDDTHVBAKWON-UHFFFAOYSA-N 298.336 4.753 0 1 CJAF Clc1cc(-c2cc3c4c(cccc4n2)CC3)cs1 587361729 ZZMAGPAIXXMOPR-UHFFFAOYSA-N 271.772 4.715 0 1 CJAF CC(C)(C)N[C@@H]1C=CC(c2ccccc2)(c2ccccc2)C1 3799558 QMTVTICJRCJOFZ-LJQANCHMSA-N 291.438 4.689 0 1 CJAF investigational C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2 4352601 HFVMLYAGWXSTQI-CWKOXWSKSA-N 272.432 4.764 0 1 CJAF O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)C(F)(F)F 45286235 JMQFSSOVURLFTA-UHFFFAOYSA-N 295.285 4.641 0 1 CJAF C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CCCCC4=C3C=C[C@@]21C 253713688 WGMXRDIAEWSIBD-RDGPPVDQSA-N 270.416 4.540 0 1 CJAF FC1(c2nc3ccc4c(c3[nH]2)CCCC4)CCCCC1 587133112 XNDLGTKUPFZTQB-UHFFFAOYSA-N 272.367 4.571 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(CN(C)C(C)C)c2c1 587642765 OROUQBFZBLVOKU-CYBMUJFWSA-N 272.436 4.830 0 1 CJAF Cc1c(Br)cc2nc(C=C3CCC3)[nH]c2c1C 587964661 FPJMIIMCIDBDII-UHFFFAOYSA-N 291.192 4.510 0 1 CJAF CC(=O)Nc1cccc(-c2ccc(-c3ccccc3)o2)c1 1857641830 SFBRQCVEPNGOOB-UHFFFAOYSA-N 277.323 4.572 0 1 CJAF CC(=O)O[C@@H]1CC(=C(C)C)CC=C(C)CCC=C1C 2356534710 OXJUCRSRUSGNPP-QGZVFWFLSA-N 262.393 4.721 0 1 CJAF COc1cc(-c2ccccc2)cc2c1C=CC(C)(C)O2 15120909 TZQMGDOXFRCQFL-UHFFFAOYSA-N 266.340 4.546 0 1 CJAF c1ccc(C(O[C@H]2C[C@@H]3CC[C@H](C2)O3)c2ccccc2)cc1 100878451 BNTXDSSATRAQRV-REPLKXPHSA-N 294.394 4.503 0 1 CJAF CCC[C@H](O)C/C=C/C/C=C/CCCCCCCC(=O)O 212439856 MZQXAWAWDWCIKG-VFELAICQSA-N 296.451 4.855 0 1 CJAF Clc1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586885723 NONOSGFUFZQKAX-ACJLOTCBSA-N 294.785 4.588 0 1 CJAF Cc1cc(Cl)cc2c(C(=O)C(F)F)c(C3(C)CC3)[nH]c12 587624409 LEDGACZKONDXCR-UHFFFAOYSA-N 297.732 4.629 0 1 CJAF CCC(CC)C(=O)OCC=C(C)CCC=C(C)C 2356285487 PFVYLGTZGQUUOT-UHFFFAOYSA-N 252.398 4.659 0 1 CJAF C(=C\[C@@H]1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1 13757134 OBORHRVWTIDYCG-ZRKSWWEUSA-N 289.422 4.709 0 1 CJAF CCCCC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2 13799798 OYAZICUJFWDDIM-LSDHHAIUSA-N 292.426 4.983 0 1 CJAF Cc1nc2nc(-c3ccccc3)cc(-c3ccccc3)c2[nH]1 28603964 HKDKOLLILMBGNN-UHFFFAOYSA-N 285.350 4.600 0 1 CJAF in-vivo c1ccc(Nc2ncnc3c2sc2ccccc23)cc1 95575396 LTGQZQQOZBAZJZ-UHFFFAOYSA-N 277.352 4.588 0 1 CJAF CCC(=O)Nc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1 95921178 XOQSZRKSZAGMSA-AATRIKPKSA-N 295.382 4.528 0 1 CJAF in-vitro COc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1 96282819 RPIYHUIWRDPDMU-UHFFFAOYSA-N 287.721 4.703 0 1 CJAF CC(C)=CCC/C(C)=C\COC(=O)CCc1ccccc1 195803322 RNXGADQWNZYSFZ-VKAVYKQESA-N 286.415 4.855 0 1 CJAF CC(C)Cc1c(-c2ccoc2)nc2cccc3c2c1CC3 587216300 ZIKZZOLLUMFWBA-UHFFFAOYSA-N 277.367 4.792 0 1 CJAF CC1CCN(CCCc2ccc(C(C)(C)C)cc2)CC1 1772653672 MCZPKBDABMWKID-UHFFFAOYSA-N 273.464 4.649 0 1 CJAF CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(C)C)cc2)c1C 1911583592 SBTYGSXWOHLGNW-UHFFFAOYSA-N 299.414 4.522 0 1 CJAF C/C(=C\C=C\[C@@H](C)C[C@H](C)CCCC(C)C)CO 59724898 LLOCFLMXYHTSSX-WQNCNQKKSA-N 252.442 4.970 0 1 CJAF Cc1cc2nc(-c3cc(-c4ccccc4)ccn3)[nH]c2cc1C 299841280 YYEBHINNXDCOMT-UHFFFAOYSA-N 299.377 4.909 0 1 CJAF CC[C@H](C)c1ccc2[nH]c([C@H](C)CN(C)C)c(C)c2c1 587642572 MQLSOCMEOMJRAO-QWHCGFSZSA-N 272.436 4.655 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1 587966953 IQJIUYMSSKFCMB-HTQZYQBOSA-N 282.721 4.564 0 1 CJAF CC/C(=C/c1nc2ccc(OC)cc2[nH]1)c1ccc(C)cc1 587967134 LKGPBMDIIOOZTM-KAMYIIQDSA-N 292.382 4.831 0 1 CJAF Cc1cc(-c2ccncc2)nc2c(C(C)C)cccc12 40379360 YXJATCYBTQLMKH-UHFFFAOYSA-N 262.356 4.729 0 1 CJAF CC[C@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587524803 NDSIWLVCRMXKAW-HXUWFJFHSA-N 298.426 4.870 0 1 CJAF Cc1ccccc1C(C)(C)c1nc2c(C)ccc(C)c2[nH]1 587955008 IIKPPHFTFGCUEO-UHFFFAOYSA-N 278.399 4.814 0 1 CJAF Cc1cccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12 587966028 GTPYEPMCKOSOOW-UHFFFAOYSA-N 278.399 4.711 0 1 CJAF CCc1ccccc1Nc1ncc(-c2sc(C)nc2C)o1 1857616493 MJBXGURCPHCZFS-UHFFFAOYSA-N 299.399 4.721 0 1 CJAF CN(C)C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc2ccccc2c1 1493557 NWCPOGFPLUASJD-MTFMMBMASA-N 279.427 4.531 0 1 CJAF C[C@@H]1CCCN(C2(c3ccccc3)CCCCC2)C1 6030870 IEOJHRAIYGJUBG-MRXNPFEDSA-N 257.421 4.578 0 1 CJAF CCCCC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2 100833365 OYAZICUJFWDDIM-GJZGRUSLSA-N 292.426 4.983 0 1 CJAF Cc1cc(C)c2[nH]c([C@H]3Cc4cc(Cl)ccc4O3)nc2c1 587081414 VKNJHCGMPOFJMF-OAHLLOKOSA-N 298.773 4.509 0 1 CJAF CCC[C@H]1CCCc2c1nc1cccc3c1c2CC3 587216123 ZUVOLNFTQDQBPS-ZDUSSCGKSA-N 251.373 4.553 0 1 CJAF Clc1cccc(Cl)c1-c1cc(-c2ccccn2)on1 76485 FJHBVWTWFJWNTG-UHFFFAOYSA-N 291.137 4.710 0 1 CJAF Fc1ccc2c(c1)[nH]c1c(-c3ccccc3F)nccc12 13587081 GJDAZFXIRVLHOP-UHFFFAOYSA-N 280.277 4.661 0 1 CJAF C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC 238735613 JWRRTBGTCYKIQU-PDBXOOCHSA-N 264.409 4.969 0 1 CJAF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(N)cc1 27518368 SJBONEYKANXBHA-ZWKOTPCHSA-N 269.388 4.662 0 1 CJAF C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 29207622 IHJJAWCMANQSDZ-GXALSZIHSA-N 298.426 4.748 0 1 CJAF CCCCC/C=C\C/C=C/C/C=C\CCC(=O)O 111466966 SBIXFICRPNNLIR-XQYVMNDBSA-N 250.382 4.880 0 1 CJAF Fc1ccc(-c2csc(-c3ccccc3F)n2)cc1F 587922754 ZRHGJKDJRCYDRF-UHFFFAOYSA-N 291.297 4.894 0 1 CJAF Clc1cccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951552 OLNBRRVRZPLYCS-UHFFFAOYSA-N 298.773 4.815 0 1 CJAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CCC2=O 621442483 YJDYCULVYZDESB-XNYUJGFBSA-N 274.448 4.988 0 1 CJAF CC1=CC(C)(C)Nc2ccc(-c3csc(C=O)c3)cc21 3832321 FWWISRCNTSLLKK-UHFFFAOYSA-N 283.396 4.835 0 1 CJAF CCCCCNc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1 72105291 RQQPRXQCRCOQRP-UHFFFAOYSA-N 298.217 4.986 0 1 CJAF CC(C)=CCC[C@@H](C)CCOc1ccc(C(=O)O)cc1 169336669 XZULMTXMLYCYED-CQSZACIVSA-N 276.376 4.536 0 1 CJAF C[C@@]12C=CC[C@@H]1[C@H]1CC[C@@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1CC2 255223837 KRVXMNNRSSQZJP-KTMCWGTLSA-N 274.448 4.556 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2cc(F)c(F)cc2[nH]1 586883013 FDFUXFCPJYNDLY-UHFFFAOYSA-N 294.304 4.970 0 1 CJAF c1ccc2c(c1)SCCc1c-2nc2cccc3c2c1CC3 587359416 HUHLDSISFVLXJJ-UHFFFAOYSA-N 289.403 4.649 0 1 CJAF Cc1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)o1 587920044 BKNWGKNSDCJVML-UHFFFAOYSA-N 269.369 4.995 0 1 CJAF CCCn1c(-c2ccccc2)nc2cc3cccnc3cc21 653760137 UTBOFMBYQUJYJV-UHFFFAOYSA-N 287.366 4.662 0 1 CJAF C[C@@H]1C[C@H]1C=CC=CCCC=CC=C[C@@H]1CC=CC(=O)O1 2356448473 DUZRSWWIBKKPQI-KZNAEPCWSA-N 284.399 4.519 0 1 CJAF CC(C)=CCC[C@H](C)c1c(O)cc(C)c2ncoc12 2356790045 FAZDIHOTHOKYGJ-NSHDSACASA-N 259.349 4.692 0 1 CJAF O=C(CCCCCc1ccccc1)c1nc2ccccc2o1 13611908 PCLBCMUYLOBYMW-UHFFFAOYSA-N 293.366 4.814 0 1 CJAF in-vivo C[C@]12C=C[C@@]3(CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@H]3CC1)C2 33913541 CIGQQQTZOIDQQR-PJBUMPDVSA-N 288.475 4.948 0 1 CJAF C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@](C)(O)C3 169304649 IHJJAWCMANQSDZ-AAUSBXNCSA-N 298.426 4.748 0 1 CJAF CN(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1cccc2ccccc12 253754663 OGDCBGGLUZRVAG-FVCZOJIISA-N 279.427 4.531 0 1 CJAF COc1ccc2cc(-c3ccc([C@@H](C)O)cc3)ccc2c1 299823262 DRCJDORGYCIVLY-CYBMUJFWSA-N 278.351 4.569 0 1 CJAF O=c1cc(Nc2ccc3ccccc3c2)c2ccccc2o1 473111397 ZEHPLYQSMXINCE-UHFFFAOYSA-N 287.318 4.690 0 1 CJAF FC(F)(F)c1ccc2nc(/C=C\c3ccsc3)[nH]c2c1 587025709 NDMUPBYWQRXOEH-RJRFIUFISA-N 294.301 4.814 0 1 CJAF CC(C)(c1ccccc1)c1cc2c3c(cccc3n1)CC2 587213730 KQLYACSWZJORTO-UHFFFAOYSA-N 273.379 4.659 0 1 CJAF Cc1cccnc1-c1c(C)[nH]c2c(C)cc(Cl)cc12 587626890 JTPVBAFCAWFDPW-UHFFFAOYSA-N 270.763 4.809 0 1 CJAF Cc1cccnc1-c1[nH]c2cc(Cl)c(F)cc2c1C 587631907 LVEBFXLMTLFTFT-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF COc1cccc([C@@H](C)Cc2nc3ccc(C)c(C)c3[nH]2)c1 587930018 FLPAEZXPMHLEQL-ZDUSSCGKSA-N 294.398 4.535 0 1 CJAF c1ccc2cc(NCCc3c[nH]c4ccccc34)ccc2c1 653729285 ZSTXQFVHFMASHE-UHFFFAOYSA-N 286.378 4.976 0 1 CJAF Cc1cc(-c2cnc3ccn(CC4CCC4)c3c2)ccc1F 1857591440 MTXPFYDPXWYSJL-UHFFFAOYSA-N 294.373 4.951 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCC[C@@H](O)CC[C@@H]12 2356403461 JWVXQLHHAALCNH-SGFSRKTBSA-N 294.479 4.549 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=CC(=O)O)CC[C@@H]12 2356625557 PXYGDTSYXNAVPM-TXPKVOOTSA-N 288.431 4.960 0 1 CJAF Nc1ncc(-c2ccc(-c3ccccc3)cc2)n1C1CCC1 66104154 RHURZDQSMZNIIJ-UHFFFAOYSA-N 289.382 4.524 0 1 CJAF c1ccc(CCCNCC[C@H]2CCCc3sccc32)cc1 96285545 LOPJNCUIJKUCMY-QGZVFWFLSA-N 299.483 4.781 0 1 CJAF CCc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587213644 LSWWSACKMZUVRF-UHFFFAOYSA-N 259.352 4.563 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccn3)c(OC)c2c1 587644200 PMCMNZUVXCBEJW-LBPRGKRZSA-N 280.371 4.752 0 1 CJAF c1ccc(CCCc2nnc(CCC3CCCCC3)o2)cc1 1256780622 QXNXDSNUQUEQKE-UHFFFAOYSA-N 298.430 4.758 0 1 CJAF Cc1ccc2nc(C(C)(C)C)c(Cc3cccc(F)c3)n2c1 72136102 AVERZJUAFKQPSW-UHFFFAOYSA-N 296.389 4.670 0 3 CJAF C[C@@H]1c2cc(O)ccc2[C@H]2C[C@@H]1c1ccc(O)cc1[C@H]2C 13588097 IJZGFDIDTPQLPS-UEOMHXKCSA-N 280.367 4.590 0 1 CJAF CCCCCC[C@@H]1CC[C@@H]2CCCC[C@]23CC[C@@H](CO)N13 34770901 HZBRTYLAHHYKNB-RDGPPVDQSA-N 293.495 4.505 0 1 CJAF FC(F)(F)Oc1ccc(-c2cc3ccccc3[nH]2)cc1 114426990 JGLQKONYUQKPTF-UHFFFAOYSA-N 277.245 4.734 0 1 CJAF CCOc1cc(-c2nc3ccc(C)c(C)c3[nH]2)ccc1C 587778150 JZGKTIWYDXOOFG-UHFFFAOYSA-N 280.371 4.554 0 1 CJAF CC/C(=C\c1nc2c(C)nc(C)cc2[nH]1)c1ccc(C)cc1 587966483 IAQJZZTWXGHJTQ-RVDMUPIBSA-N 291.398 4.834 0 1 CJAF C/C=C/c1ccc(Nc2ncnc3cc(F)c(F)cc23)cc1 1857547307 WTQHMSPSROHTHM-NSCUHMNNSA-N 297.308 4.685 0 1 CJAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3 24611178 UONIFIXPXUYMNR-UHFFFAOYSA-N 261.368 4.865 0 1 CJAF CNCc1ccc(Cl)cc1Oc1ccc(C)c(Cl)c1 40845485 AUAYVYITDWOTFU-UHFFFAOYSA-N 296.197 4.814 0 1 CJAF Cc1cccc2nc([C@@H](C)SCc3ccccc3)[nH]c12 586963703 QHVMHLORQPDMNG-CYBMUJFWSA-N 282.412 4.866 0 1 CJAF CCC[C@@H](C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524567 OPWYBHSISHVDBA-YJYMSZOUSA-N 286.415 4.726 0 1 CJAF C[C@H]([C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(C)(C)C 587528192 YXRCVTRMIQQROC-SJKOYZFVSA-N 286.415 4.581 0 1 CJAF Cn1c(-c2ncc(-c3ccccc3)o2)cc2sccc21 1911581432 YSHULZMDQKBKRD-UHFFFAOYSA-N 280.352 4.562 0 1 CJAF CC[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40973874 IGUCGOUQZFQHGU-SFHVURJKSA-N 262.356 4.550 0 1 CJAF in-vivo COc1cc(C)c(OC(C)=O)c2c1[C@@H](C)CC[C@@H]2C(C)C 238779236 FGAHXHUUZJEQAK-SMDDNHRTSA-N 290.403 4.566 0 1 CJAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(C(C)(C)C)cc2[nH]1 586912747 PBQNEKLZUKFTFO-CJNGLKHVSA-N 286.419 4.533 0 1 CJAF Clc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1 587950436 BLOKYFXEJKOJEJ-UHFFFAOYSA-N 298.773 4.815 0 1 CJAF Cc1c2n(c3ccccc13)C[C@H](C)O[C@@H]2c1cccs1 653819582 DHVXJLWZINZLDK-APPDUMDISA-N 283.396 4.519 0 1 CJAF C(=C(c1ccccc1)c1ccccc1)c1cccnc1 13610866 GOQNCJGTIMHWGO-UHFFFAOYSA-N 257.336 4.671 0 1 CJAF in-vivo CCCCCC(=O)c1cccc(/C=C\CCCC(=O)O)c1 13648915 LYFABBOCXHXTBB-TWGQIWQCSA-N 288.387 4.718 0 1 CJAF CCCC[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090400 ZYPXTTXHMBCKFT-JKSUJKDBSA-N 265.828 4.756 0 1 CJAF in-vivo CCCCCC[C@@H]1CN(c2ccccc2Cl)C(=O)O1 49087961 GIFNYHYWVPJWTC-GFCCVEGCSA-N 281.783 4.636 0 1 CJAF CNc1ccc(/C=C/c2c(Cl)cccc2Cl)cn1 299833217 MCNNQOVHVUTDQX-FNORWQNLSA-N 279.170 4.601 0 1 CJAF C/C(=C/c1nc2cccc(F)c2[nH]1)C1CCCCC1 587966728 GEQUKBUIEYTKPO-KHPPLWFESA-N 258.340 4.686 0 1 CJAF CC(C)=CCC/C(C)=C\c1nc2ccc(F)cc2[nH]1 587968505 RGARYISCJDYSNH-XFXZXTDPSA-N 258.340 4.852 0 1 CJAF COc1ccccc1-c1cccc(CN2CCC(C)CC2)c1 1772581897 ZINXHSUFYPKHCS-UHFFFAOYSA-N 295.426 4.594 0 1 CJAF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc3ccc(=O)oc23)O1 14592395 JRANUCJGQJUYBB-IBGZPJMESA-N 296.366 4.704 0 1 CJAF CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccccc3)[C@H]12 36432542 NQDZOFMMKMNKPA-ASKNOMKYSA-N 296.410 4.673 0 1 CJAF COc1ccc(-c2cc(=S)c3ccc(F)cc3o2)cc1 45370917 NVNBHWBBYMPPIT-UHFFFAOYSA-N 286.327 4.977 0 1 CJAF CC(C)[C@H]1CC[C@H](C)c2c1nc1cccc3c1c2CC3 587214317 RVWFPAIQZVXWPF-GXTWGEPZSA-N 265.400 4.970 0 1 CJAF CCCc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587214755 YGHPUZSFWZBANU-UHFFFAOYSA-N 273.379 4.953 0 1 CJAF Cc1c(-c2c(F)cc(F)cc2F)[nH]c2cccc(F)c12 587633418 BGZHBBALUSKZMA-UHFFFAOYSA-N 279.236 4.700 0 1 CJAF C/C(=C/c1nc2cc(F)c(F)cc2[nH]1)C1CCCCC1 587969542 ZAGPDGHKPJLTBP-YFHOEESVSA-N 276.330 4.825 0 1 CJAF COc1ccc([C@@H]2CCc3c(ccc4ccccc34)O2)cc1 1857569320 NIKJZPGTSSBNEL-IBGZPJMESA-N 290.362 4.915 0 1 CJAF c1ccc2c(c1)CCC21CCN(CC2CCCCC2)CC1 1493274 XWGDOCSDEQCYHX-UHFFFAOYSA-N 283.459 4.547 0 1 CJAF Cc1ccc([C@@H]2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1 13814413 BALZMJDLQGAMAF-INIZCTEOSA-N 294.394 4.734 0 1 CJAF CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2 26737137 WXKRNPVWLVWKQN-GFCCVEGCSA-N 292.378 4.537 0 1 CJAF Clc1ccccc1COc1ccc(CC2CC2)cc1 28528760 RSBYUZWLKDIHJF-UHFFFAOYSA-N 272.775 4.872 0 1 CJAF CCCCC/C=C/C/C=C/C/C=C\CCC(=O)O 111466968 SBIXFICRPNNLIR-RNCOHGIQSA-N 250.382 4.880 0 1 CJAF CCCCC/C=C\CCC(=O)CCCCCC(=O)OC 238784575 DPZOULRIJPPYGZ-FPLPWBNLSA-N 282.424 4.596 0 1 CJAF O=C1C[C@@H](c2c[nH]c3ccccc23)Sc2c(F)cccc21 299828151 GZHWNEMQQRXPAC-INIZCTEOSA-N 297.354 4.727 0 1 CJAF C[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587532411 QNTVIQFBAYPPSN-SFHVURJKSA-N 298.407 4.508 0 1 CJAF CCCC[C@H](CC)C[C@@]1(C)C[C@H](CC)C(=CC(=O)OC)O1 2356656884 NIWUPBNMEUWSLD-MPGHIAIKSA-N 296.451 4.855 0 1 CJAF CC[C@H]1Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21 13983371 VIDLZOFQQMUWMT-OAHLLOKOSA-N 284.355 4.534 0 1 CJAF CCCCC[C@H](O)CCCCCCCCCC(=O)OC 14454650 HVZSXWZMSOPRCP-INIZCTEOSA-N 286.456 4.612 0 1 CJAF SC1=C2CCCCC2=NC2(CCCCC2)S1 19857702 UCQYGVKZCPYDGQ-UHFFFAOYSA-N 253.436 4.550 0 1 CJAF CCc1ccc(Nc2nccc(-c3cc(C)oc3C)n2)cc1 26654755 LCDXZEHMGXTJQI-UHFFFAOYSA-N 293.370 4.659 0 1 CJAF CCCCN(C(=O)C(C)C)c1nc(C2CCCCC2)co1 39246435 MOSFDRDCXCUCPR-UHFFFAOYSA-N 292.423 4.511 0 1 CJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc(Cl)c1 49112198 WXODRNGKTKTVGW-UHOFOFEASA-N 293.838 4.531 0 1 CJAF Cc1ccc2nc(-c3cc(F)c(F)c(F)c3F)sc2c1 103177306 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238769230 NBHRPFKOSJVSLD-QDSNELGPSA-N 294.479 4.549 0 1 CJAF O=C(O)c1cccc(-c2cc(Cl)c3cccccc2-3)c1 653716246 FPAQBNJWHUMEFK-UHFFFAOYSA-N 282.726 4.810 0 1 CJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1c(C)[nH]c(C)c1C 963258601 PFILEHPAEXOOJE-RNODOKPDSA-N 296.458 4.686 0 1 CJAF Cc1nc(NCc2ccc(C(C)(C)C)cc2)c(C)c(C)c1O 1772606241 VROSCXLDWUQBEQ-UHFFFAOYSA-N 298.430 4.622 0 1 CJAF CN1[C@H]2CC[C@H]1[C@H](C=CCl)[C@@H](c1ccc(Cl)cc1)C2 1857626278 TUWFHUVJRFWFJU-JJXSEGSLSA-N 296.241 4.659 0 1 CJAF CCCCNc1ccnc2[nH]c3ccc(Cl)cc3c12 40975705 VHCQVQFTWLOBLT-UHFFFAOYSA-N 273.767 4.582 0 1 CJAF C=C1C=C(CCc2ccc(OC)cc2)Cc2ccc(O)cc21 85508670 KULKGOAAWOKKMP-UHFFFAOYSA-N 292.378 4.529 0 1 CJAF biogenic,in-vitro CC(C)CCOc1ccc(OCCC(C)C)cc1 103211919 NQBCHMBXULVRMJ-UHFFFAOYSA-N 250.382 4.536 0 1 CJAF CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@H](O)[C@]4(C)C[C@@H]4[C@H]3[C@H]12 257459609 JXDKJHNZVVRXON-YSKUOOHISA-N 290.491 4.882 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3ccnc(C)c3[nH]2)cc1 586881594 NRQLDTACXFPBGF-UHFFFAOYSA-N 279.387 4.621 0 1 CJAF C[C@H]1c2nc3cccc4c3c(c2[C@H]1c1ccccc1)CC4 587213649 LUWXOMMRLYTFKY-SJKOYZFVSA-N 271.363 4.582 0 1 CJAF Cc1ccc(F)c2c1[nH]c1cc(C(F)(F)F)ccc12 653782484 JSGLJPCVFFSNHY-UHFFFAOYSA-N 267.225 4.787 0 1 CJAF C=C(c1ccc(OC)cc1)c1nc(C)cc2ccccc12 1772626090 ACIGFOPJVNVVEM-UHFFFAOYSA-N 275.351 4.613 0 1 CJAF CCC[C@H]1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21 28571348 BJWMFAXDZSURKC-MRXNPFEDSA-N 284.355 4.615 0 1 CJAF Cc1cccc2cc(CNc3ccccc3)c(Cl)nc12 66079072 YLVGLJJNXSCIJZ-UHFFFAOYSA-N 282.774 4.809 0 1 CJAF c1ccc(-c2nc3cccc(NC4CCCC4)c3[nH]2)cc1 95561811 LGSRYOFSTJLCST-UHFFFAOYSA-N 277.371 4.584 0 1 CJAF CC1(C)COc2c(-c3nc4cccc(Cl)c4[nH]3)cccc21 586912016 OGGWJYLGMRKZFQ-UHFFFAOYSA-N 298.773 4.553 0 1 CJAF CCOC(=O)C=C(C)C=CC[C@H](C)CCCC(C)C 1857627297 FYQGBXGJFWXIPP-OAHLLOKOSA-N 266.425 4.905 0 1 CJAF C[C@@H]1CC[C@@H]2[C@H](C=C[C@H](C)[C@H]2CC[C@@H]2CC=CC(=O)O2)C1 2356465803 HYCDKITZTVRFKH-UCIFAOBLSA-N 288.431 4.513 0 1 CJAF Cc1csc(-c2ccc3cc(Cl)cc(Cl)c3n2)n1 95568857 SQSWRXOEJHBIBR-UHFFFAOYSA-N 295.194 4.974 0 3 CJAF CC(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 28710089 CIMXZQGTVPDIJR-UHFFFAOYSA-N 274.367 4.975 0 1 CJAF CCc1ccc(O)c(Sc2ccc(Cl)cc2)c1 28761738 MMBWBQURBFZBBG-UHFFFAOYSA-N 264.777 4.759 0 1 CJAF COc1ccc2cc(-c3cncc([C@H](C)OC)c3)ccc2c1 40977530 OMFRIZLPVDHNSI-ZDUSSCGKSA-N 293.366 4.618 0 1 CJAF Clc1ccccc1-c1cc(-c2ccccc2)on1 103198291 IZMSRMNBLNNTJV-UHFFFAOYSA-N 255.704 4.662 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cncc(Cl)c2[nH]1 586904751 ZIBUVYWZFGDRHB-UHFFFAOYSA-N 297.745 4.587 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3c[nH]c(C(=O)O)c3)c(C)c2c1 587644319 UMIYAOYZTUVZJV-JTQLQIEISA-N 296.370 4.683 0 1 CJAF O=C(CCCCCc1ccccc1)c1nc2ccccc2[nH]1 653773227 DUXLYEAWIBTDJS-UHFFFAOYSA-N 292.382 4.549 0 1 CJAF COCCCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]2[C@H]2CC[C@H]21 2356416846 HMQRFIYIRHWACN-KNEKCZJMSA-N 276.464 4.902 0 1 CJAF CC1=CC[C@@](C)(c2cc(Br)c(C)cc2O)[C@H]1C 2356795991 MRNQHXNCMAXGEP-XHDPSFHLSA-N 295.220 4.707 0 1 CJAF CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C)o1 27747430 PENDJUBNTYPZPP-NVNXTCNLSA-N 298.313 4.530 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC 29308020 AEXHMNKYTCTGID-VQTLTRSMSA-N 296.451 4.674 0 1 CJAF Cn1c2c(c3cc(F)ccc31)CSc1ccccc1-2 34801464 SCFFOGWOGJACFA-UHFFFAOYSA-N 269.344 4.590 0 1 CJAF CCCCC/C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)O 38537475 JIYAONITMKZUHD-RVPDNDTDSA-N 294.435 4.631 0 1 CJAF O=C(CCCCCCc1ccccc1)c1nc(Cl)co1 40393572 HEJGWGQTJYVGGY-UHFFFAOYSA-N 291.778 4.704 0 1 CJAF in-vivo CCCOc1ccc(-c2nc(CC)c3ccccc3n2)cc1 95771534 ZBIASGWUTDUJSV-UHFFFAOYSA-N 292.382 4.648 0 1 CJAF CC(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)C[C@@H](O)[C@@]4(C)C[C@H]4[C@@H]3[C@H]12 238754541 JXDKJHNZVVRXON-FWMLDDLOSA-N 290.491 4.882 0 1 CJAF Cc1ccc(-c2nc3ccc4nc(C)ccc4c3[nH]2)c(F)c1 587146717 UANKALIWBAWKEP-UHFFFAOYSA-N 291.329 4.534 0 1 CJAF Clc1ccc([C@@H]2CCCN3CCCC[C@H]23)cc1Cl 28645413 ULFGSFGZNPXTPY-SWLSCSKDSA-N 284.230 4.725 0 1 CJAF Cc1c(C(=O)O)sc2c(-c3ccsc3)csc12 84706542 ZNKZRVBUGFAHCG-UHFFFAOYSA-N 280.395 4.698 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 586888469 JSSZRBQEPLFUFB-UHLUBPPHSA-N 269.175 4.773 0 1 CJAF CCC=CCC=CCC=CCCCCCC(=O)O 2356400785 KBGYPXOSNDMZRV-UHFFFAOYSA-N 250.382 4.880 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)C[C@H](O)C[C@]21C 14411017 FRUWBKBEMLVDRP-XKGZKEIXSA-N 286.459 4.811 0 1 CJAF O=c1oc(-c2ccc(F)cc2)cc2c1sc1ccccc12 43009756 MPSPELMDXSBFCQ-UHFFFAOYSA-N 296.322 4.814 0 1 CJAF CN1[C@H]2C=C(c3cccc(-c4ccccc4)c3)C[C@H]1CC2 101031084 OECITYWBFXTMBT-WOJBJXKFSA-N 275.395 4.604 0 1 CJAF Cc1c(C)c2c(c(C)c1Cl)NC[C@H](c1ccccc1)O2 95577118 OOZSGNSLNPWYGO-CQSZACIVSA-N 287.790 4.811 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccncc1 587625678 KDFPSLHBIFURFB-UHFFFAOYSA-N 256.736 4.500 0 1 CJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1C3=CCC[C@@]3(C)CC[C@@H]12 2356341688 USFFKSLFSYXDCE-HQRJMKCBSA-N 274.448 4.700 0 1 CJAF CC(C)CCC[C@H](C)CCC[C@](C)(Cl)C(=O)O 13386401 DQILMWIDKHHYHT-JSGCOSHPSA-N 262.821 4.701 0 1 CJAF CCc1cc2c(s1)CN(CC)C[C@@H]2c1ccc(C)cc1 38157538 BREFLLKTEFJVOH-QGZVFWFLSA-N 285.456 4.586 0 1 CJAF CCc1ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2c1 587033134 DNJIGALNRZOKOX-NSHDSACASA-N 296.439 4.979 0 1 CJAF Cc1c(-c2cc(F)cc(F)c2)nc2cccc3c2c1CC3 587213179 PBBXUPHYEMORPZ-UHFFFAOYSA-N 281.305 4.587 0 1 CJAF CCCCCCSC[C@@H](CCC1CCCC1)C(=O)O 1911584249 WYMJZHOJDHXUAI-OAHLLOKOSA-N 286.481 4.971 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]3C[C@@H]4[C@@H]5C[C@@]3(CC[C@H]12)C[C@@]54CO 2356522404 GNBQIHXGKWONGA-QWLKJYMTSA-N 288.475 4.638 0 1 CJAF CCCC[C@H]1NC=Nc2c1ccc1c2[nH]c2ccccc21 1579283 DYPCXFPTTAYIOF-OAHLLOKOSA-N 277.371 4.815 0 1 CJAF C[C@H]1Nc2ccc(-c3cccc(F)c3)cc2C(C)(C)O1 13439572 OFEAVBXFFPQRKC-NSHDSACASA-N 271.335 4.516 0 1 CJAF FC(F)c1c(-c2ccccn2)sc2ccccc12 45353461 QNWZJUOVEDTYDU-UHFFFAOYSA-N 261.296 4.901 0 1 CJAF CCCCCC[C@@H]1CN(c2ccc(Cl)cc2)C(=O)O1 49088150 TZDSOJZCVDBJCT-CQSZACIVSA-N 281.783 4.636 0 1 CJAF Cc1ccc2c(c1)/C(=C/c1ccc3cccccc1-3)C(=O)N2 64548348 MBPQUHCWDKKYGR-PDGQHHTCSA-N 285.346 4.593 0 1 CJAF C[C@@H]1CC=C(C(=O)O)[C@@](C)(c2ccc(Cl)c(Cl)c2)C1 72316317 SXHYCICJWKBOTK-RFAUZJTJSA-N 299.197 4.692 0 1 CJAF Oc1cc(Cc2ccccc2)ccc1Oc1ccccc1 96167322 MKQRGMKPOGHQFY-UHFFFAOYSA-N 276.335 4.775 0 1 CJAF CN(C/C=C/c1cccc(F)c1)Cc1coc2ccccc12 1772571027 VVKXYGHZQTVMRX-FNORWQNLSA-N 295.357 4.717 0 1 CJAF COc1cc(C=O)c(CC=C(C)C)c2c1[nH]c1ccccc12 13399187 KMKDRUSOTGFBJU-UHFFFAOYSA-N 293.366 4.651 0 1 CJAF CCCN(CCC)[C@@H]1CCc2cc3ccccc3c(O)c2C1 26174491 TXKDLYBWCJNMHU-QGZVFWFLSA-N 297.442 4.525 0 1 CJAF in-vivo CC(C)Oc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1 103217006 VKFIYIHMSVHECX-UHFFFAOYSA-N 278.355 4.531 0 1 CJAF c1ccc([C@@H]2Oc3ccccc3[C@H]2c2ccccc2)cc1 143150685 RJEIGGKOSBWZIK-UXHICEINSA-N 272.347 4.952 0 1 CJAF CC[C@]1(C)C[C@@H]1c1nc2cc(Br)cc(C)c2[nH]1 586886732 CVYSDNPEFLPPSD-QMTHXVAHSA-N 293.208 4.537 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(-n3nc(C)cc3C)c2c1 587644103 ZUHSCNOTHUBICE-NSHDSACASA-N 281.403 4.792 0 1 CJAF CC=C1C[C@@H]2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CCO 2356384672 WABKNLBUUDPICD-MPGHIAIKSA-N 295.426 4.553 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCCC(=O)CC[C@@H]12 2356652373 YEHFGGBRCFRTRK-RWQQGDIJSA-N 292.463 4.757 0 1 CJAF COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1F 13607884 MZVXBMQFWPMYED-WAYWQWQTSA-N 270.347 4.930 0 1 CJAF O=C1Cc2ccccc2Cc2cc(Nc3ccccc3)ccc21 49088575 PSFSWKKVYCRBQR-UHFFFAOYSA-N 299.373 4.760 0 1 CJAF CCCCc1ccc(-c2nc(CN[C@@H](C)CC)co2)cc1 72183192 GIFQYPHOACYOIN-AWEZNQCLSA-N 286.419 4.572 0 1 CJAF Cc1ccc(C)c2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc12 586886886 GYCJHQOPQHERQH-OXQOHEQNSA-N 288.394 4.551 0 1 CJAF CCCC/C=C\c1nc2cc(C)cc(Br)c2[nH]1 587966499 VATBUORBUTWRFX-SREVYHEPSA-N 293.208 4.837 0 1 CJAF C[C@@H]1[C@@H]2C[C@H](C[C@H]1NCc1sccc1C1CC1)C2(C)C 1857749647 MTOZOUMZDHSFBE-XABYNWHXSA-N 289.488 4.786 0 1 CJAF CCC=CCC=CCC[C@H](O)CCCCCCCC(=O)O 2356691075 XARXRMIAOTVTEH-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF CC(=CCc1cc(C(=O)O)ccc1N)CCC(C)=C(C)C 2356802711 SPJGSJRVZWOJLW-UHFFFAOYSA-N 287.403 4.592 0 1 CJAF COc1ccc(NC(=O)/C=C/C=C(\C)CCC=C(C)C)cc1 40392861 GJRMJXOTJLPQJL-VIIYFXFJSA-N 299.414 4.883 0 1 CJAF c1cc2c3c(c1)-c1nc4cccc5c4c(c1[C@@H]3CCC2)CC5 587214888 FGHOHMNLFVMHTP-CQSZACIVSA-N 283.374 4.782 0 1 CJAF Cc1ccc(O[C@H](C)C(=O)c2coc3ccccc23)c(C)c1 587280512 ICDYKMVZVLBBLS-CQSZACIVSA-N 294.350 4.700 0 1 CJAF C[C@@H]1CCC[C@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587526143 RBRYDLRAOQLZLL-WTANOLMUSA-N 298.426 4.726 0 1 CJAF Cc1[nH]c2cc(F)ccc2c1-c1cc(Cl)cnc1Cl 587633437 DNTGNYAGBTZLLN-UHFFFAOYSA-N 295.144 4.984 0 1 CJAF CC(C)c1[nH]c2cccc(F)c2c1C(=O)Nc1ccccc1 587635789 SNLWUNHDGIJLCO-UHFFFAOYSA-N 296.345 4.683 0 1 CJAF CC(=O)Nc1ccccc1-c1cccc2c(C(C)C)c[nH]c12 1857757840 JRUHIDGVGWUJIS-UHFFFAOYSA-N 292.382 4.917 0 1 CJAF CCC(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@@H](C)[C@]21C 2356657052 SQDGWITYLAENDE-JGTCGTHISA-N 290.403 4.581 0 1 CJAF Oc1cccc(-c2cc(-c3ccc(O)c(F)c3)cs2)c1 45254231 MOBQDOLSPUFHFF-UHFFFAOYSA-N 286.327 4.632 0 1 CJAF in-vivo CCCCc1ccc(-c2cc(N[C@H](C)CC)ncn2)cc1 82160500 VUTGACZPNOAHQA-CQSZACIVSA-N 283.419 4.697 0 1 CJAF CCOC(=O)/C=C(C)/C=C\C=C(C)\C=C\C1=C[C@H]2CC[C@H]1C2 169289746 SEZIHFJWRIWQIK-ZAVKXECWSA-N 298.426 4.911 0 1 CJAF Clc1ccnc2cc(OCCc3ccccc3)ccc12 221337706 HHLDNXJXVCRMMR-UHFFFAOYSA-N 283.758 4.510 0 1 CJAF CC[C@H]1OCCC[C@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 586914901 ZKWFPNFMADFUFP-IUODEOHRSA-N 286.419 4.533 0 1 CJAF Clc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587959752 HHKQACJXAZOYQO-JSGCOSHPSA-N 282.774 4.563 0 1 CJAF FC(CNC12CC3CC(CC(C3)C1)C2)=C1CCCCC1 13611586 ILDPTCVWVWLGOV-UHFFFAOYSA-N 277.427 4.733 0 1 CJAF O=C(O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 26182976 KWSMAJWWZSBQRW-UHFFFAOYSA-N 298.338 4.919 0 1 CJAF Cc1cc(-c2ccccc2C(F)(F)F)cc2cn[nH]c12 169325668 BHLICBDDYVMRMM-UHFFFAOYSA-N 276.261 4.557 0 1 CJAF CCCCc1nc(-c2cccc(Cl)c2)cs1 587920663 MOMGAGPQRFELPR-UHFFFAOYSA-N 251.782 4.806 0 1 CJAF CCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O 29127531 DKPGYDHUOYMPOC-UHFFFAOYSA-N 291.435 4.726 0 1 CJAF Cc1nccc2c3ccccc3n(Cc3ccccc3)c12 38247523 RZYUJKCVRRJONE-UHFFFAOYSA-N 272.351 4.546 0 1 CJAF c1ccc(CCNc2ccnc3oc4ccccc4c23)cc1 64540218 YJPUSOPMLUPRJT-UHFFFAOYSA-N 288.350 4.636 0 1 CJAF Cc1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 103171964 GIMHOAWLSGWUEF-UKPHBRMFSA-N 274.404 4.613 0 1 CJAF CN1[C@H]2CC[C@H]1[C@H](/C=C\Cl)[C@@H](c1ccc(Cl)cc1)C2 169291980 TUWFHUVJRFWFJU-CIBWAPOUSA-N 296.241 4.659 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc12 587151442 HXBUHPLOFFNKQG-CHWSQXEVSA-N 298.336 4.729 0 1 CJAF Cc1c(F)ccc2c1[C@@]1(CCCC[C@H]1C(C)(C)C)NCC2 962142875 GRHIAYLYPRODQN-LPHOPBHVSA-N 289.438 4.711 0 1 CJAF CCC[C@H](C)[C@]1([C@@H](C)CC)NCCc2cc(C)c(F)cc21 962149603 XDPKNPFNCZRMIT-DOXZYTNZSA-N 291.454 4.957 0 1 CJAF Oc1ccc2ccccc2c1-c1c[nH]c2ccc(F)cc12 1857774814 VXJNJDWDWZLEBV-UHFFFAOYSA-N 277.298 4.833 0 1 CJAF Cc1ccc(-c2c(C)cc3oc(=O)cc(C)c3c2C)cc1 96940125 XWMYWQXWXXXISU-UHFFFAOYSA-N 278.351 4.694 0 1 CJAF C/C(=C/CC/C=C/CO)CC/C=C(/C)CC/C=C(\C)CO 98084131 IWMNBOKNRQAOBS-HRJKFMCISA-N 292.463 4.707 0 1 CJAF CC/C=C\CCCCCCC/C=C\C=C\[C@H](O)CC(=O)O 144714157 WOAUICHIUBIWJY-CBPBFRBYSA-N 294.435 4.631 0 1 CJAF CCCCC1CCC(c2nc3cc4cn[nH]c4cc3[nH]2)CC1 586884279 MJGQPTAYNAXRGX-UHFFFAOYSA-N 296.418 4.903 0 1 CJAF Cc1cc2nc(-c3ccc(Cl)c(Cl)n3)[nH]c2cc1C 587084437 MLQJMDJQFQQFTQ-UHFFFAOYSA-N 292.169 4.549 0 1 CJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1 587191283 XFMZTCRHXDJTAL-UHFFFAOYSA-N 293.370 4.794 0 1 CJAF CC(C)CCc1nc(-c2ccc(F)c(F)c2)cs1 587922415 PIWZGPLNKOWBGZ-UHFFFAOYSA-N 267.344 4.677 0 1 CJAF CC1(C)C[C@@H]1[C@]1(C)NCCc2cc(-c3ccccc3)ccc21 962665706 JGQBHZNTKVBBQN-PZJWPPBQSA-N 291.438 4.761 0 1 CJAF c1ccc(CC[C@@H]2CCc3c2nc2cccc4c2c3CC4)cc1 587214741 XQYQKCKSSYFSRF-QGZVFWFLSA-N 299.417 4.996 0 1 CJAF Cc1cc(C(=O)c2coc3ccc(Cl)cc23)ccc1F 587279149 XFDWGIRROBVJFK-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)(CCC(C)C)CC2=O 587489999 QKIZMOOTDPYXGT-GOSISDBHSA-N 290.403 4.505 0 1 CJAF CC[C@@H](C)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587956503 RWDZEHOPXLEWGV-CYBMUJFWSA-N 280.371 4.655 0 1 CJAF c1ccc2cc3[nH]c(-c4cc5ccccc5[nH]4)nc3cc2c1 1857745159 LGKCYIRMASGYON-UHFFFAOYSA-N 283.334 4.864 0 1 CJAF CC1=C[C@@H](c2c(C)cc(O)cc2O)[C@@H](C(C)C)CC1 2356572750 MZONDUHUQYTIRC-HUUCEWRRSA-N 260.377 4.502 0 1 CJAF CC/C(=C\c1ccc(OC)cc1)c1ccc(OC)cc1 1636824 GDNNLCVGDNIIBD-FYWRMAATSA-N 268.356 4.654 0 1 CJAF OCCCCCCCCCCCc1nc2ccccc2[nH]1 166724825 NYIFOJYMPRDRET-UHFFFAOYSA-N 288.435 4.609 0 1 CJAF CC(C)(C)[C@@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524865 NWLUUHQPQFTTER-PXNSSMCTSA-N 298.426 4.726 0 1 CJAF CC/C(=C/c1nc2cccc(OC)c2[nH]1)c1ccc(C)cc1 587965977 FGSLRWSWKLWFTH-OWBHPGMISA-N 292.382 4.831 0 1 CJAF CCCn1c(-c2ccc(O)cc2)c(C)c2ccccc21 1911585387 IMIGZMRNJHARGE-UHFFFAOYSA-N 265.356 4.732 0 1 CJAF CC(=O)O[C@@]1([C@H](C)CCC=C(C)C)CC=C(C)CC1 2356538853 SSZKEZJCEMSICL-WBVHZDCISA-N 264.409 4.801 0 1 CJAF CCCCCC(=O)CCC=CCCCCCC(=O)OC 2356723595 NZSBFFFHWFPTKA-UHFFFAOYSA-N 282.424 4.596 0 1 CJAF COc1c(C)c(O)c(C)c(-c2cc3ccccc3o2)c1C 15118156 GNIVXBUUCHPMOA-UHFFFAOYSA-N 282.339 4.739 0 1 CJAF Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@@H]1CC[C@H]3C1 72136350 MFCAQNIOPITHCW-LSDHHAIUSA-N 294.442 4.923 0 1 CJAF COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1 84688410 SHXSOEOUJIGBKF-QPJJXVBHSA-N 286.396 4.596 0 1 CJAF Cc1ccc2c3c(cc([C@@H](C)F)nc13)-c1ccccc1C2=O 586995613 MVPDLYYBTNJIPJ-LLVKDONJSA-N 291.325 4.785 0 1 CJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H]1CC=C[C@H]31 587208490 XDSKEGMTTBXNCO-WCQYABFASA-N 295.341 4.587 0 1 CJAF FC(F)(F)Sc1ccc2nc(C=C3CCC3)[nH]c2c1 587964628 DYTLUMXSEIAQJP-UHFFFAOYSA-N 284.306 4.742 0 1 CJAF Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(C)C 25989585 LZHFWLQKCHZXBV-UHFFFAOYSA-N 276.383 4.971 0 1 CJAF CC1(C)[C@H]2CC[C@]3(C2)[C@H]1C1=C(COCC1)CC3(C)C 59778718 OPHJYEFTOHTQHT-YEWWUXTCSA-N 260.421 4.576 0 1 CJAF in-vitro CCCC/C=C/C=C/C=C/[C@@H]1CCC[C@@H]2CCCN12 140514189 HHSHBHKVPWFDMS-LISWRWSBSA-N 259.437 4.862 0 1 CJAF c1ccc(-c2cnn(-c3ccccc3-c3ccccc3)n2)cc1 473113572 JKIXPWQWITWBHS-UHFFFAOYSA-N 297.361 4.601 0 1 CJAF CC(=O)c1cc(O)c2c(c1)CC[C@@H]1C(C)(C)CCC[C@]21C 2356330392 RHHCLVKJBROWMZ-APWZRJJASA-N 286.415 4.625 0 1 CJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 1693064 KRVXMNNRSSQZJP-HZFWPQPFSA-N 274.448 4.556 0 1 CJAF CC[C@@H](c1ccc(-c2cscc2C)cc1)n1ccnc1 29131065 ITWHWWCZCPUTEO-KRWDZBQOSA-N 282.412 4.919 0 1 CJAF Clc1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1 29237631 HNZMJSRFGPQGNT-ZWKOTPCHSA-N 283.802 4.622 0 1 CJAF O=C(/C=C/C=C/c1ccccc1)Nc1cccc(Cl)c1 72142876 UBDLGXNRPRGOOA-XFRMRLMGSA-N 283.758 4.548 0 1 CJAF CC[C@@H](C)Nc1cc(-c2ccc(C(C)(C)C)cc2)ncn1 82161562 QKDZDAMYMUNBRU-CYBMUJFWSA-N 283.419 4.652 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@H](O)[C@H](CC[C@H]12)C3 238767615 UQRIWUJVYILWMU-DGUWLTKGSA-N 276.464 4.780 0 1 CJAF O=C(c1coc2ccc(Cl)cc12)[C@@H]1C[C@H]2CC[C@H]1C2 587278489 OPZPLFWUWOJDDR-JBLDHEPKSA-N 274.747 4.705 0 1 CJAF Cc1ccc([C@@]2(C)CCC(=CBr)[C@@H]2C)c(O)c1 2356483527 NMLVDTALIABULP-NHYWBVRUSA-N 295.220 4.667 0 1 CJAF CC(C)C1=C[C@@H]2C=C[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 2356580024 JTAXUBKTCAOMTN-UHZRXMQZSA-N 288.475 4.970 0 1 CJAF Clc1[nH]c2ccc(Br)c(Cl)c2c1Cl 2356827682 IOJVRZLYFLMAHK-UHFFFAOYSA-N 299.382 4.891 0 1 CJAF CCc1cccc(N(C)C(=N)Nc2ccccc2C(C)C)c1 13776046 VSTKRVFGKZRDNE-UHFFFAOYSA-N 295.430 4.855 0 1 CJAF CCC(=O)C(CCCCCCc1ccccc1)C(=O)CC 138204198 VOTZGGMARADEOO-UHFFFAOYSA-N 288.431 4.754 0 1 CJAF CCC1=NC[C@@H](C)[C@](Cc2ccccc2)(c2ccccc2)O1 169315807 JJOZPCSPPYNOHU-OXQOHEQNSA-N 293.410 4.599 0 1 CJAF Cc1cccc(-c2ccccc2)c1-c1nc2cncc(C)c2[nH]1 586878017 AGBQVOWVSMZZSX-UHFFFAOYSA-N 299.377 4.909 0 1 CJAF Cc1c(-c2ccccc2Cl)nc2cccc3c2c1CC3 587208862 CQUFFPVKBAKJRS-UHFFFAOYSA-N 279.770 4.962 0 1 CJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccccc1 587627079 NGPRRUKJYWZAKT-UHFFFAOYSA-N 298.773 4.690 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCC=C(C)C 29312747 YUSJQZSBASGVQG-RCSINJDYSA-N 264.409 4.825 0 1 CJAF COC(=O)CCCCCCCCCCc1ccccc1 39154110 OEYUUCWCJJESQQ-UHFFFAOYSA-N 276.420 4.913 0 1 CJAF biogenic,in-vitro Cc1cc(C2=C(c3ccccc3)C[C@@H]3CC[C@@H]2S3)on1 101388701 DNNGDLSNRHAHQR-BBRMVZONSA-N 283.396 4.562 0 1 CJAF Fc1cccc2[nH]c(C(F)F)c(Cc3ccccc3)c12 587634346 VKXVWHTXVWNMPR-UHFFFAOYSA-N 275.273 4.835 0 1 CJAF Nc1nc2c(s1)Cc1cc(-c3ccccc3Cl)ccc1-2 13652957 YRCVKVNHGKHYLJ-UHFFFAOYSA-N 298.798 4.617 0 1 CJAF Cc1cc(C)cc(Nc2nccc(-c3cc(C)oc3C)n2)c1 26655465 COFRLEYSNPHBIT-UHFFFAOYSA-N 293.370 4.714 0 1 CJAF COc1cccc([C@H](c2ccc(O)cc2)c2cccs2)c1 29131019 CZNTVZLPYQVAEO-SFHVURJKSA-N 296.391 4.643 0 1 CJAF c1ccc(-c2nc3ccn(CC4CCCCC4)cc-3n2)cc1 100065566 FSHJMCVDCUMLIR-UHFFFAOYSA-N 291.398 4.630 0 1 CJAF C[C@H](CCc1ccc2oc3ccccc3c2c1)CC(=O)O 110375402 IQIKCWCRXUZOGZ-GFCCVEGCSA-N 282.339 4.629 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(-n3cnc(C)c3C)c2c1 587641886 IHLOVVANDZLKLV-NSHDSACASA-N 281.403 4.792 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(N)c2c1 587641976 IPLIDWOOCRSBJJ-LBPRGKRZSA-N 264.372 4.931 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cccc(C)c2[nH]1 587951262 GMEUJJKIAXTTLC-XPKDYRNWSA-N 286.419 4.918 0 1 CJAF Cc1cc2c(cc1Br)[C@@]1(C)CC[C@H](C)[C@]1(C)O2 5639627 AZMIIVUEOLBHBL-VQISRLSMSA-N 295.220 4.596 0 1 CJAF CC1=CC2=C(C(C)C)CC[C@@](C)(N=C=S)[C@H]2CC1 50444841 VAGDKFYBEMENDK-JKSUJKDBSA-N 261.434 4.951 0 1 CJAF CCCC/C=C/[C@H](O)C/C=C\CCCCCCCC(=O)O 85592802 VCGWSRUBSQIDEJ-MGOXPUIKSA-N 296.451 4.855 0 1 CJAF C[C@@H]1CC(=O)c2c(nc3ccccc3c2-c2ccccc2)C1 1772617885 XSGZGQVLAKKNCA-ZDUSSCGKSA-N 287.362 4.667 0 1 CJAF Cc1ccc(-c2cn3cc(-c4ccccc4)ccc3n2)cc1 6696806 HSYFPOSCSBIUFQ-UHFFFAOYSA-N 284.362 4.977 0 1 CJAF CCNC1(c2cc3ccccc3s2)CCCCC1 13732113 KAOGXHSPGLGKAE-UHFFFAOYSA-N 259.418 4.670 0 1 CJAF Cc1cc(C)c2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2 40866206 HDRJYUOXDGFTLC-MRXNPFEDSA-N 291.398 4.669 0 1 CJAF CC[C@H](c1ccc(-c2cccc(OC)c2)cc1)n1ccnc1 42967048 HROWKJWYTMCAQN-LJQANCHMSA-N 292.382 4.558 0 1 CJAF O=C1Cc2ccccc2Cc2c(Nc3ccccc3)cccc21 49783871 NQJCIURPBIKCAM-UHFFFAOYSA-N 299.373 4.760 0 1 CJAF C(=C/c1cc(/C=C/c2ccccc2)[nH]n1)\c1ccccc1 144956950 BKUWNRPQGVLQRY-PHEQNACWSA-N 272.351 4.751 0 1 CJAF C=C[C@H](Oc1ccc(Br)cc1)c1ccccc1 167226725 UKUJIYLYSFHKDZ-HNNXBMFYSA-N 289.172 4.755 0 1 CJAF Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1C 587212456 AJGXCEQOIOOZGQ-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF Cc1[nH]c2ccc(F)c(Cl)c2c1CC(F)=C(F)F 587629185 YEYXRNAIRRHBRC-UHFFFAOYSA-N 277.648 4.889 0 1 CJAF C[C@@H](O)CCC=CC=CC=CCCCCCCCC(=O)O 2356484809 IULIULPFRYVHEC-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF COc1ccc2nc(C3CCCCC3)c3c(c2c1)CCC3 12476876 VVAHBYYDTWWBHX-UHFFFAOYSA-N 281.399 4.780 0 3 CJAF CCCOc1ccc(C2=Nc3ccccc3SC2)cc1 40980622 SKSVYGCBQBBNSP-UHFFFAOYSA-N 283.396 4.702 0 1 CJAF CC(C)=CCC/C(C)=C/Oc1ccc2ccc(=O)oc2c1 69481977 IRMHIHVKFIORQZ-WYMLVPIESA-N 284.355 4.822 0 1 CJAF biogenic,in-vitro CC[C@H](C)CNc1cc(-c2ccc(C(C)(C)C)cc2)ncn1 82161527 FIIFPASKQULRSM-AWEZNQCLSA-N 297.446 4.899 0 1 CJAF CCCCCCc1cccc(CCCCCC)[n+]1C 473090907 QHBIWJNNLHBPJH-UHFFFAOYSA-N 262.461 4.757 0 1 CJAF c1ccc(C[C@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587216013 YGGHJABNYIZKKJ-MRXNPFEDSA-N 299.417 4.681 0 1 CJAF Fc1ccccc1-c1c(C2CC2)[nH]c2cccc(F)c12 587634594 LMDFNAMSULCABZ-UHFFFAOYSA-N 269.294 4.991 0 1 CJAF C1CCC([C@@H](C[C@H]2CCCCN2)C2CCCC2)CC1 1772646169 PNPIHZZKNCZQHT-QZTJIDSGSA-N 263.469 4.905 0 1 CJAF C1=CCCCCC[n+]2cccc(c2)CCCCCC1 1857626518 GXMFNZNPCVZZCK-UHFFFAOYSA-N 258.429 4.597 0 1 CJAF Cc1cccc(C)c1-c1ccccc1SCCN(C)C 45315350 BMQNAZCGAAXTPA-UHFFFAOYSA-N 285.456 4.624 0 1 CJAF CNc1cc(Cl)ccc1-c1nc2cccc(Cl)c2[nH]1 587066299 ABCJSKJHPNUEQE-UHFFFAOYSA-N 292.169 4.578 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(CC(=O)C(F)(F)F)c(C)c2c1 587639889 FGKRXSQPVJPBOS-VIFPVBQESA-N 297.320 4.664 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c([C@H](C)CN(C)C)c(C)c2c1 587642570 MQLSOCMEOMJRAO-CHWSQXEVSA-N 272.436 4.655 0 1 CJAF CCC(CC)c1nc(-c2cc(F)ccc2F)cs1 587921660 OXYUYXPWGDCWQV-UHFFFAOYSA-N 267.344 4.992 0 1 CJAF CCCC/C=C\c1nc2ccc(Br)c(C)c2[nH]1 587965939 QLCMTCLBPLOMJD-SREVYHEPSA-N 293.208 4.837 0 1 CJAF COc1cc(O)cc(CCc2ccccc2)c1CC=C(C)C 14590797 AGAVZGGLSQTDIW-UHFFFAOYSA-N 296.410 4.695 0 1 CJAF O=NN1[C@H](c2ccccc2)CCC[C@@H]1c1ccccc1 17192723 MORPGHSBVNIXMM-CALCHBBNSA-N 266.344 4.636 0 1 CJAF CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F 29311156 JDIMAKVEBHFMIB-HIFRSBDPSA-N 285.353 4.683 0 1 CJAF CCCCCCc1c(C(=O)O)sc2ccsc12 35091539 MUTOZPCYGLLBNK-UHFFFAOYSA-N 268.403 4.784 0 1 CJAF CN(C)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1 40828409 RUEHEMMKOYGDGT-UHFFFAOYSA-N 296.197 4.847 0 1 CJAF Cc1cc([C@@H]2[C@H]3CC[C@@H](C[C@H]2c2ccccc2)S3)on1 66111999 FXYSWUQDXHEYNK-XJNFMUPTSA-N 285.412 4.518 0 1 CJAF CC(C)=CCN1CCC[C@]2(c3ccccc3)CC[C@@H]1C2 100791317 YLFOLZWIHQMIHW-MOPGFXCFSA-N 269.432 4.539 0 1 CJAF Fc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1 101890907 POLPVUKHHMPOEY-YFHOEESVSA-N 288.325 4.977 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2ccnc(Cl)c2[nH]1 586883103 FYEOKGAZNFZFCO-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF CCc1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2c1 587251573 JTXQNFSZRLIUPU-UHFFFAOYSA-N 287.366 4.528 0 1 CJAF CC(C)c1ccc2c(c1)CC=C1[C@@](C)(C(=O)O)CCC[C@@]12C 13301994 FUZULHPROYLJJK-UXHICEINSA-N 298.426 4.825 0 1 CJAF Cc1ccccc1-c1nc2cccc3c2c(c1C)CC3 587214766 YQVZWHZSGIDDFB-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2cncc(Cl)c2[nH]1 587966653 DDTJMLABHYRBHL-YRNVUSSQSA-N 275.783 4.761 0 1 CJAF Fc1cccc(Nc2ccnc3cc(Cl)ccc23)c1 1772577953 FTJWXZWKRZATSG-UHFFFAOYSA-N 272.710 4.771 0 1 CJAF Fc1cccc2[nH]cc(Cc3c[nH]c4cccc(F)c34)c12 1772633099 CBEURMZFFRNCJY-UHFFFAOYSA-N 282.293 4.518 0 1 CJAF CCc1c(C)c(O)cc2c1C=C[C@H]1C(C)(C)C(=O)CC[C@]21C 2356384205 DMVZODUXMROKNM-FXAWDEMLSA-N 298.426 4.553 0 1 CJAF Cc1c(C)c2ccc(/C=C/c3ccccc3)cc2oc1=O 13835566 CVFQYCCSOXEOLC-CMDGGOBGSA-N 276.335 4.580 0 1 CJAF O=C1Nc2ccccc2Nc2cc(-c3ccccc3)ccc21 28710714 ORSVSWDGUOQCAE-UHFFFAOYSA-N 286.334 4.663 0 1 CJAF COC(=O)C1=C(c2ccc3ccccc3c2)CCCCC1 28714402 WBUKLOIGDUMVEL-UHFFFAOYSA-N 280.367 4.731 0 1 CJAF CCCCCNC(=O)Nc1c(C)cccc1C(C)(C)C 40862267 BJGVRDFACGNXBM-UHFFFAOYSA-N 276.424 4.604 0 1 CJAF C[C@H]1Cn2c(nc3ccccc32)-c2ccc3ccccc3c21 64531952 ZVOGFYPLHGEBAW-ZDUSSCGKSA-N 284.362 4.974 0 1 CJAF Cc1ccc2nc(-c3cc(F)c(F)c(Cl)c3F)oc2c1 103177284 QLLHRHMNGASHLJ-UHFFFAOYSA-N 297.663 4.874 0 1 CJAF Cc1[nH]c2cc(F)ccc2c1-c1ccc(Cl)cc1 587632486 FOJCTUCMUINICU-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF Fc1ccc2[nH]cc(CCn3ccc4ccccc43)c2c1 43063337 BFNVIBSDWJUQHQ-UHFFFAOYSA-N 278.330 4.504 0 1 CJAF Fc1ccc2c(c1)Sc1cc3ccccc3nc1N2 96905919 GTQKURZTCRISGI-UHFFFAOYSA-N 268.316 4.582 0 1 CJAF CCC1=CN(CC)C(=CC=C2C=Nc3ccccc32)C=C1 1857622200 UIBCKKGCCMWYMA-UHFFFAOYSA-N 276.383 4.855 0 1 CJAF CC(C)=CCC/C(C)=C/C1=NO[C@](C)(c2ccco2)O1 72117106 SGVBERBDQKMVLJ-SICOMBFOSA-N 275.348 4.505 0 1 CJAF Cc1cccc2c1Nc1c(cnc3ccccc13)S2 98082847 YQCOZHBLPBHWJA-UHFFFAOYSA-N 264.353 4.751 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cc(F)c(F)cc2[nH]1 586903524 LCWOECHGJMGYFZ-UHFFFAOYSA-N 298.292 4.817 0 1 CJAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)CCC)CC2=O 587489264 NZWKURKJEBYWTG-XIKOKIGWSA-N 290.403 4.505 0 1 CJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccccc2[nH]1 587952264 NUFVZBKNVQMKTJ-ZENOOKHLSA-N 272.392 4.609 0 1 CJAF Clc1ccc(Nc2nc(-c3ccccn3)cs2)cc1 244807 APADDVDSOISEAX-UHFFFAOYSA-N 287.775 4.602 0 1 CJAF CC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 27312136 VRZQBFTWQIRETJ-UHFFFAOYSA-N 284.409 4.723 0 1 CJAF c1ccc([C@H]2c3ccccc3O[C@H]2c2ccccc2)cc1 143151083 RJEIGGKOSBWZIK-PMACEKPBSA-N 272.347 4.952 0 1 CJAF Cc1cc(C)c2nc(-c3ccc(Cl)c(Cl)n3)[nH]c2c1 587084962 VOXBKWMQEUNCML-UHFFFAOYSA-N 292.169 4.549 0 1 CJAF O=C(CCc1cccs1)c1coc2ccc(Cl)cc12 587278476 HLCMIYRYGVAXFT-UHFFFAOYSA-N 290.771 4.963 0 1 CJAF CC[n+]1c(/C=C2/C=C(C)C[C@H](C)C2)sc2ccccc21 241911 OTYHHPGJORTTBO-UZFBZYOGSA-N 284.448 4.968 0 3 CJAF CN(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc2ccccc2c1 143172397 NWCPOGFPLUASJD-FRYIKTPZSA-N 279.427 4.531 0 1 CJAF Cc1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2c1 587073423 FRVQRSHJDYVDJR-UHFFFAOYSA-N 296.801 4.995 0 1 CJAF CSc1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587629594 DAIZWZZQBJJSRO-UHFFFAOYSA-N 283.677 4.701 0 1 CJAF COc1cc(C)ccc1-c1nc2cccc(C(C)(C)C)c2[nH]1 587924944 HPUOWIVPKKGYRO-UHFFFAOYSA-N 294.398 4.844 0 1 CJAF CC/C(=C/c1nc2cncc(Cl)c2[nH]1)c1ccc(C)cc1 587967576 ORNIMPWXLPHDGJ-WQLSENKSSA-N 297.789 4.870 0 1 CJAF CCCC[C@H]1NCCc2cc(-c3ccccc3)ccc21 962670009 QCFKDRAMKOQURR-LJQANCHMSA-N 265.400 4.731 0 1 CJAF CO[C@]1(C)CC[C@@H]2[C@H](C2(C)C)[C@@]2(C)[C@@H]1CCC2(C)C 2356715816 SIYXIZIOUDDVEK-GEYQNNLUSA-N 264.453 4.900 0 1 CJAF Clc1ccc2c(c1)C=C(/C=C/Cc1ccccc1)CO2 73364723 SOUPDMSMHZUOGE-XBXARRHUSA-N 282.770 4.915 0 1 CJAF C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)cc1)O2 210525880 CWFOGDITMOXAQC-SWEDTNHNSA-N 296.366 4.671 0 1 CJAF C=Cc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099857 VWVSMHHTZHIOFF-UHFFFAOYSA-N 285.346 4.706 0 1 CJAF CCCC[C@H]1CCc2c1nc1cccc3c1c2CC3 587213502 JPGCQHBVKDDUEB-ZDUSSCGKSA-N 251.373 4.553 0 1 CJAF CCC[C@@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524658 LUPAJWQLRJJRCI-QRWLVFNGSA-N 298.426 4.870 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(CN(CC)CC)c2c1 587642568 MQGYUWKCGGXSKI-CYBMUJFWSA-N 272.436 4.832 0 1 CJAF Cc1cc2nc(CC3CCCCCC3)[nH]c2cc1F 587961847 ZLDQBOKVIANKNP-UHFFFAOYSA-N 260.356 4.523 0 1 CJAF CC(C)CCN(CCc1c[nH]c2ccccc12)CC(C)C 71332586 NJVRJDGDBJWRQN-UHFFFAOYSA-N 286.463 4.715 0 1 CJAF CCCCC1(CCCC)CC(=O)c2cc(C)cc(N)c2O1 587403553 OGELHINCOWHAMV-UHFFFAOYSA-N 289.419 4.662 0 1 CJAF C[C@@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2 5735320 JYIBHRYCLGOABJ-DPYIETLKSA-N 297.486 4.814 0 1 CJAF COc1ccc([C@@H]2Sc3ccccc3-n3cccc32)cc1 13651996 YMIXJSCCOUOPPZ-SFHVURJKSA-N 293.391 4.681 0 1 CJAF C(=C/c1cccs1)\c1noc(/C=C/c2cccs2)n1 28239403 RGKVONNQKHBWJS-KQQUZDAGSA-N 286.381 4.533 0 1 CJAF Cc1ccc(SCc2nc3cccc(C)c3[nH]2)c(C)c1 586965444 WZBBNDHJKVGTDW-UHFFFAOYSA-N 282.412 4.780 0 1 CJAF Fc1cccc2[nH]c(C(F)F)c(-c3ccccc3)c12 587634277 UQJMEYDOLLZBRF-UHFFFAOYSA-N 261.246 4.912 0 1 CJAF CSc1cccc(C2(N3CC=CCC3)CCCCC2)c1 26274670 BFUDNKKAHZEVAY-UHFFFAOYSA-N 287.472 4.830 0 1 CJAF CC[C@H](CCC[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042462 FQKVQIOTVGTPSC-QKPAOTATSA-N 266.425 4.571 0 1 CJAF CC/C=C/CCCC/C=C/C/C=C/CCC(=O)O 38789050 YCKJXDKTCUJPDD-ZRXPTQEJSA-N 250.382 4.880 0 1 CJAF CC1=C[C@](C)(C(Cl)(Cl)Cl)[C@@H](C)C=C1N=O 169693344 WSAIEEIDRGRFGG-CBAPKCEASA-N 268.571 4.609 0 1 CJAF CCOCc1c2c(c(OC)c3occ(C)c13)CCC[C@@H]2C 238786523 HIEXPOGSMYACAT-NSHDSACASA-N 288.387 4.726 0 1 CJAF Cc1ccc2c3c(cc([C@H](C)F)nc13)-c1ccccc1C2=O 586995620 MVPDLYYBTNJIPJ-NSHDSACASA-N 291.325 4.785 0 1 CJAF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)CC[C@]31[C@]2(C)C1CCCC1 2356358868 YQXNSCBCKDVMTC-NTSITTNCSA-N 288.431 4.794 0 1 CJAF CCC=CCC=CCCC=CC=CC(=O)NCC(C)C 2356709857 YFRGJIVWBMOBIT-UHFFFAOYSA-N 275.436 4.564 0 1 CJAF CCCCCC[C@@H](CCCC)c1cc(O)cc(=O)o1 5820441 TZOCGXVDSXCGTF-CYBMUJFWSA-N 266.381 4.590 0 1 CJAF O=C(CCCCCc1ccccc1)CCc1ccc(O)cc1 13799937 KDROZRVKEMXXQZ-UHFFFAOYSA-N 296.410 4.697 0 1 CJAF CCCCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1 26392780 OPXRPBOSFMMZMA-UHFFFAOYSA-N 296.414 4.829 0 1 CJAF Cc1cc2c(c(C)c1Cl)C(=O)C[C@H](c1ccccc1)O2 96927837 JIPBLNKOLNADAX-CQSZACIVSA-N 286.758 4.663 0 1 CJAF CSc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586893292 XHWXPPINPFAPRG-LFPKGMGHSA-N 298.455 4.753 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c(C(C)=O)c2c1 587643355 DJWGAKAGQXTPJQ-GFCCVEGCSA-N 292.382 4.946 0 1 CJAF Fc1cc(F)c2c(c1)[nH]c1cc(C(F)(F)F)ccc12 653716240 COXHLTBXUXEYHY-UHFFFAOYSA-N 271.188 4.618 0 1 CJAF CN(C/C=C/C1CCCCC1)Cc1cccc2cc[nH]c12 1772611516 AWBWCUPKNDTZCK-RMKNXTFCSA-N 282.431 4.736 0 1 CJAF Clc1ccccc1-c1cncn1C1CCCCC1 1911573165 ZJJGZYHPRVVPCT-UHFFFAOYSA-N 260.768 4.709 0 1 CJAF CC(=O)CCC=C(C)CCC(=O)[C@@]1(C)CC[C@@H]1C(C)C 2356534258 IGJMOONLKHMHNY-AEFFLSMTSA-N 278.436 4.724 0 1 CJAF COC(=O)[C@@H]1CC=C(C)[C@H](CC=C(C)C)[C@@H]1c1ccccc1 2356678514 JNDRXTWHKAHQRQ-OTWHNJEPSA-N 298.426 4.882 0 1 CJAF CC(C)(C)c1coc(Nc2cccc3ccccc23)n1 36159700 RDWFLGKWZJPVFQ-UHFFFAOYSA-N 266.344 4.869 0 1 CJAF in-vivo CC[C@@H](c1ccc(-c2ccc(OC)cc2)cc1)n1ccnc1 43022950 MXGGEXTWVYTKEG-IBGZPJMESA-N 292.382 4.558 0 1 CJAF Cc1ccccc1O[C@H]1C[C@@H](N(C)C(C)C)c2ccccc21 45495053 KMLPWAMYQIJTNH-QUCCMNQESA-N 295.426 4.900 0 1 CJAF Cc1ccc(Sc2c(C(=O)O)[nH]c3cccc(C)c23)cc1 95580890 NPQMHPKEOPFQSY-UHFFFAOYSA-N 297.379 4.634 0 1 CJAF CC(C)=CCc1c(O)cc(O)cc1/C=C/c1ccccc1 238782300 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JYQOLNAVBLFGQA-UHFFFAOYSA-N 272.344 4.754 0 1 CJAF in-vivo C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 587069862 LNOWTLJNCOBGQZ-NSHDSACASA-N 298.773 4.593 0 1 CJAF CCCc1c(-c2ncccc2C)nc2cccc3c2c1CC3 587211970 JOWGTVCVFRWABK-UHFFFAOYSA-N 288.394 4.656 0 1 CJAF O=C1CC2(CC3(CCCC3)C2)Oc2c1ccc1c2CCCC1 587521977 DXOYPHAQYOAFOC-UHFFFAOYSA-N 296.410 4.624 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CC[C@H](C1CC1)C2 963235504 WSWJEKFURAWSNU-MOXGXCLJSA-N 283.459 4.749 0 1 CJAF CCC=CCC=CCC=CCCCCCC[C@@H](O)C(=O)O 2356655643 JQXGCBKGIBTCHY-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF CCc1c(-c2ccc(F)cc2)nc2cccc3c2c1CC3 587214394 ZAVKWTYEQFIHTF-UHFFFAOYSA-N 277.342 4.702 0 1 CJAF CCC[C@@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)C(C)C 587954764 FPFAGNVRLJKHPK-SECBINFHSA-N 285.313 4.516 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 587967935 UTZMWQFOWUWUTD-PSASIEDQSA-N 281.186 4.939 0 1 CJAF C=C(c1ccc(OC)cc1)c1cc(C)nc2ccccc12 1772597433 LPJFLJRKCGUKFU-UHFFFAOYSA-N 275.351 4.613 0 1 CJAF CCC=CCC=CCC=CCCCCCC[C@H](O)C(=O)O 2356655642 JQXGCBKGIBTCHY-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF CCC=C[C@H](CC)C[C@]1(C)C[C@@H](CC)C(=CC(=O)OC)O1 2356694699 CQSUOAMXLAIXBZ-HDMKZQKVSA-N 294.435 4.631 0 1 CJAF CCCCCCC(=CC(=O)OC(C)(C)C)C(F)(F)F 3847611 CRQONUXPSXTGKO-UHFFFAOYSA-N 280.330 4.787 0 1 CJAF biogenic CCCCc1ccc(-c2nc(C(F)(F)F)co2)cc1 72186587 UACPDWURXGQEFS-UHFFFAOYSA-N 269.266 4.703 0 1 CJAF CCCCCOC(=O)/C=C/c1ccc(C(C)C)cc1 103180354 SHUGWDYUEXEDGT-FMIVXFBMSA-N 260.377 4.557 0 1 CJAF CC(C)=CCc1cc(CCCc2ccccc2)c(O)cc1O 238759117 VSBCQAJPBYACSM-UHFFFAOYSA-N 296.410 4.782 0 1 CJAF C[C@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@]3(C)[C@H]1CC2 299848698 VMNRNUNYBVFVQI-UGRKVPRCSA-N 274.448 4.988 0 1 CJAF C=Cc1ccsc1CN[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 1857633111 IXWLKSMQTGVXEG-REBRKWNGSA-N 275.461 4.551 0 1 CJAF CN(CCCc1ccccc1)[C@H]1CCc2ccsc2CC1 1911583557 OEFXABHKRYMAOG-SFHVURJKSA-N 299.483 4.560 0 1 CJAF CC/C=C\C[C@@H]1O/C1=C/C=C\CCCCCCCC(=O)O 4654637 YZBZORUZOSCZRN-DSRRMRMISA-N 292.419 4.997 0 1 CJAF in-vitro Cc1ccccc1[C@@H]1CC(=O)Oc2ccc(C(C)(C)C)cc21 13814397 JHYQYXVQLBPTAJ-INIZCTEOSA-N 294.394 4.734 0 1 CJAF CC(C)(C)Nc1nc(-c2ccccc2)nc2ccccc12 14945708 SGJRISRXQMRIHH-UHFFFAOYSA-N 277.371 4.507 0 1 CJAF CCC(CC)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 71318376 AWNQOTCRVVFDHZ-UHFFFAOYSA-N 286.346 4.635 0 1 CJAF Clc1cccc(-c2csc(-c3ccco3)n2)c1 514929462 OSQBACAQNSNGPN-UHFFFAOYSA-N 261.733 4.724 0 1 CJAF C[C@H]([C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(C)(C)C 587528188 YXRCVTRMIQQROC-PXAZEXFGSA-N 286.415 4.581 0 1 CJAF CCc1c(-c2ccc(N)cc2)[nH]c2ccc(F)c(Cl)c12 587631846 XCSWSAIPGLYPOC-UHFFFAOYSA-N 288.753 4.772 0 1 CJAF CC/C(=C\c1nc2cccc(OC)c2[nH]1)c1ccc(C)cc1 587965978 FGSLRWSWKLWFTH-WYMLVPIESA-N 292.382 4.831 0 1 CJAF CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1C[C@@H](C)CC2 1911582071 BOCAKWUMWSCVKA-AHSSXEFNSA-N 272.456 4.767 0 1 CJAF CNCC[C@@H](Oc1ccc2sccc2c1)c1ccccc1 28378924 VQXLGPJBDJYSCX-QGZVFWFLSA-N 297.423 4.631 0 1 CJAF CCCCC[C@@H](C)CC(=O)CCc1ccc(O)c(OC)c1 38189425 WUWDLNCQDOTZBA-CQSZACIVSA-N 292.419 4.509 0 1 CJAF Clc1ccc(C[C@@H]2COc3ccc(Cl)cc3C2)cc1 42923029 JOWBFAKRWPERIN-LBPRGKRZSA-N 293.193 4.787 0 1 CJAF Clc1ccc2c(c1)[C@@H]1C[C@H]2CCN1Cc1ccccc1 104189038 CCNZWSCDUQWZTA-KDOFPFPSSA-N 283.802 4.774 0 1 CJAF CC[C@H](CC[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C)[C@H](C)OC(C)=O 299806156 MHVKVIKMZHHLCF-PYIOCPRISA-N 280.452 4.817 0 1 CJAF Cc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1C 586886166 FFNDSMGHMFWXAN-OXJNMPFZSA-N 288.394 4.551 0 1 CJAF CC(C)(C)[C@@H]1CCCc2nc3cccc4c3c(c2C1)CC4 587215343 LUHNGBQWFUBOKR-CQSZACIVSA-N 279.427 4.875 0 1 CJAF CCC(C)(C)C(=O)c1coc2ccc(Cl)cc12 587276748 UPJARSSZKUIZHX-UHFFFAOYSA-N 250.725 4.705 0 1 CJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1N=O 587625811 NSWYACIKEPAAHV-UHFFFAOYSA-N 296.170 4.912 0 1 CJAF C[C@@H]1Cn2c(nc3ccccc32)-c2ccc3ccccc3c21 64531950 ZVOGFYPLHGEBAW-CYBMUJFWSA-N 284.362 4.974 0 1 CJAF CC/C(=C\c1nc2cccc(F)c2[nH]1)c1ccc(C)cc1 587968050 SMMFNYFFUPUCMX-ACCUITESSA-N 280.346 4.961 0 1 CJAF CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2)c1 1772638655 VXMHIEZIGJVINN-UHFFFAOYSA-N 296.370 4.676 0 1 CJAF Cc1cccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)c1 1772648555 CTKWPKCDDYTZAI-VMPITWQZSA-N 290.410 4.622 0 1 CJAF Cc1cc(C)c2[nH]c(C(=O)NC3CCCCCCC3)cc2c1 1857594826 RCHHYFYVXKPFAN-UHFFFAOYSA-N 298.430 4.627 0 1 CJAF C/C(=C1/CCCc2c(C)ccnc21)c1ccc(C)cc1 13602672 REEZUWPQDXCHBP-OBGWFSINSA-N 263.384 4.965 0 1 CJAF Cc1cccc(-c2ccccc2)c1-c1nc2cccnc2[nH]1 586878389 GPHOZIOVZHYKIG-UHFFFAOYSA-N 285.350 4.600 0 1 CJAF FC1(c2nc3cc4ccccc4cc3[nH]2)CCCCC1 587132181 LZRKUHWQPQVEMC-UHFFFAOYSA-N 268.335 4.845 0 1 CJAF CC1=CC[C@H](c2cnc3cccc4c3c2CC4)C1(C)C 587212980 FBICVVQEESPIRP-MRXNPFEDSA-N 263.384 4.793 0 1 CJAF C[C@@H]1CC=C[C@@]2(C)[C@H]3CCCC[C@@H]3C(CCCO)=C[C@H]12 2356364008 ONCDYLRBXSMSDK-FTWQHDNSSA-N 274.448 4.724 0 1 CJAF CC=C1C[C@@H]2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CCO 2356384675 WABKNLBUUDPICD-VKJFTORMSA-N 295.426 4.553 0 1 CJAF C[C@@H]1C(=O)CC[C@@]2(C)[C@@H]3CCc4cocc4[C@]3(C)CC[C@H]12 2356785600 AKFDVSDCWFZBDI-SDWYPXDESA-N 286.415 4.515 0 1 CJAF Cc1cccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12 587131606 PSLGTPDTXUTVFF-UHFFFAOYSA-N 298.336 4.753 0 1 CJAF Cc1cccc(F)c1C(=O)c1coc2ccc(Cl)cc12 587279216 YOUWZUMWRIEUHV-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF CC(C)COc1cccc(C(=O)c2coc3ccccc23)c1 587280694 SHERVCHVTSIHIB-UHFFFAOYSA-N 294.350 4.699 0 1 CJAF CN1C2(C)c3ccccc3C1(c1ccccc1)c1ccccc12 199737054 WIIKJKFDWSXNQJ-UHFFFAOYSA-N 297.401 4.501 0 3 CJAF c1ccc(-c2cc(-c3ccccn3)nc3ccccc23)cc1 15453785 HGQOTLDWKRAIND-UHFFFAOYSA-N 282.346 4.964 0 1 CJAF CCCCCC[C@@H]1CN(c2cccc(Cl)c2)C(=O)O1 49115733 NCAKIOPOAXPXTE-CQSZACIVSA-N 281.783 4.636 0 1 CJAF CCc1oc2ccccc2c1-c1nc2cc(Cl)ncc2[nH]1 586904744 ZCSROQSXKVPLQC-UHFFFAOYSA-N 297.745 4.587 0 1 CJAF Cc1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1C 587033031 PKRXBXQLCRWNLW-UHFFFAOYSA-N 294.379 4.767 0 1 CJAF CCCC/C=C/c1nc2cc(F)cc(Br)c2[nH]1 587966829 YHDNUZQKKWKZNT-AATRIKPKSA-N 297.171 4.668 0 1 CJAF Cc1nc(-c2ccc(-c3cccc(C=O)c3)cc2)c(C)s1 1772577999 JMBHRFLEYIRAST-UHFFFAOYSA-N 293.391 4.906 0 1 CJAF CN(C)C[C@@H]1[C@@H](c2ccc3ccccc3c2)[C@H]2CC[C@@H]1C2 13553219 NWCPOGFPLUASJD-GTAWCEEGSA-N 279.427 4.531 0 1 CJAF Cc1cc(C)c2cc(C(=O)NC3CCCCCC3)oc2c1 95602812 CFLHBXHLAYDGGO-UHFFFAOYSA-N 285.387 4.502 0 1 CJAF CCCCCOc1cccc(OCCC(C)C)c1 103208738 IONJPOJUUGTQLA-UHFFFAOYSA-N 250.382 4.681 0 1 CJAF Cc1cccc2c1S[C@@H](c1c[nH]c3ccccc13)CC2=O 299828817 HIBLXWIUYPZEES-QGZVFWFLSA-N 293.391 4.896 0 1 CJAF CSc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587163424 QRCPAPPGGKQNCE-ZIAGYGMSSA-N 298.386 4.695 0 1 CJAF Cc1nc2cccc3c2c(c1[C@H]1C[C@H]2CC[C@H]1C2)CC3 587212543 BSUGNHPBHPPFER-NOLJZWGESA-N 263.384 4.545 0 1 CJAF CCc1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12 587631985 OLALYMBUJXWWGD-UHFFFAOYSA-N 274.726 4.585 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C[C@H]2CC[C@@H]1C2 25971633 SEZIHFJWRIWQIK-IJYJQIQBSA-N 298.426 4.911 0 1 CJAF CCCC[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090398 ZYPXTTXHMBCKFT-CVEARBPZSA-N 265.828 4.756 0 1 CJAF in-vivo Fc1ccc(-c2cc(=S)c3ccccc3o2)cc1 45393940 CUVYXRNRTAEVJN-UHFFFAOYSA-N 256.301 4.968 0 1 CJAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc2n1 586904951 DOKIQUHAKVEOTF-UHFFFAOYSA-N 289.338 4.502 0 1 CJAF Cc1nc(C(C)C)sc1-c1cc2c3c(cccc3n1)CC2 587358295 BVOHCCUITWHSHD-UHFFFAOYSA-N 294.423 4.889 0 1 CJAF Cc1cc(O)cc(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 2356284056 LZYNDMZLGOSHSZ-CSMYWGQOSA-N 262.393 4.540 0 1 CJAF CC1=CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1C(C)(C)C[C@@H](O)C[C@@]13C 2356598907 FKJQVPKQBRWJPK-GHSJJHLASA-N 288.475 4.946 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@]23C)[C@H]1C 2356671357 XABYPRBWQNEUHH-FRWKAIPVSA-N 288.475 4.968 0 1 CJAF CC(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H](O)[C@H]3[C@H]12 5458120 QQHDEGUZXBOWLH-YRXIJJJESA-N 290.491 4.882 0 1 CJAF CC(C)=CCC[C@H](C)C/C=C/C(=O)NCc1ccccc1 40394715 YINISWUPQMNCLY-AAKUMTKESA-N 285.431 4.632 0 1 CJAF CC(C)(C)c1ccccc1-c1ccc2[nH]ncc2c1 169329421 CISHPMUQLTYQDL-UHFFFAOYSA-N 250.345 4.527 0 1 CJAF c1ccc(C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1 13755886 XNXQFTTXHFQTRX-UHFFFAOYSA-N 290.410 4.548 0 1 CJAF in-vivo CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)C(C)(C)C)[C@H]3CC[C@@H]2[C@H]31 28645685 LMJXVUUPTOQKFE-MXRIDLRBSA-N 278.480 4.882 0 1 CJAF CC(C)C1=C[C@@H]2Cc3nc4cccc(F)c4c(N)c3[C@@H](C1)C2 102822382 DIWBPWNSIITIEA-WCQYABFASA-N 296.389 4.588 0 1 CJAF c1ccc(-c2ccc(CN[C@H]3C[C@@H]3c3ccccc3)cc2)cc1 320632380 RXRQYAABOQLSGL-YADHBBJMSA-N 299.417 4.999 0 1 CJAF CN(C/C=C/c1ccc(F)cc1)Cc1cccc2ccoc12 653862800 NJAKRWXNUKQDRH-ONEGZZNKSA-N 295.357 4.717 0 1 CJAF CCn1ccc2ccc3c(O)cc(-c4ccccc4)nc3c21 1857746055 CJAWCJUHIZPXJL-UHFFFAOYSA-N 288.350 4.582 0 1 CJAF Cc1ccc(NC(=O)O[C@@H]2CCC23CCCCC3)cc1 96019251 MVCGCOSDACDCHM-OAHLLOKOSA-N 273.376 4.656 0 3 CJAF CCc1c(C)ccc2c1CC[C@H]1[C@@](C)(CO)CCC[C@]21C 14927659 WZCMIYDMAZMWKW-XUVXKRRUSA-N 286.459 4.560 0 1 CJAF Cc1cc(C)c(NC(=O)[C@@H]2[C@H]3/C=C/CCCC[C@@H]23)c(C)c1 36502398 FUGMKBRRIMVJBR-OHLSAIJPSA-N 283.415 4.543 0 1 CJAF Cc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1O 45261484 OFIDFGRZHHYCHE-UHFFFAOYSA-N 282.364 4.802 0 1 CJAF CCC/C=C/C=C\CCCCCCCOC(C)=O 59725238 UOGXIKWNCIJUKX-MDAAKZFYSA-N 252.398 4.803 0 1 CJAF C[C@@]12C=CC[C@H]1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]1CC2 79084977 KRVXMNNRSSQZJP-ZGGSVLOXSA-N 274.448 4.556 0 1 CJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@H]2CC[C@H]1C3 100783717 IHJJAWCMANQSDZ-RKVCGOANSA-N 298.426 4.748 0 1 CJAF Cc1c(-c2cc(F)ccc2F)[nH]c2cc(F)ccc12 587634190 DNQRRMJUZOYQMA-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@H]1[C@H]1CC=CCC1 963231431 QZJJXKQCAMVJSC-JTDSTZFVSA-N 269.432 4.741 0 1 CJAF C[C@@]1(c2cccc(C3CC3)c2)NCCc2cccc(Cl)c21 963391471 UKXYKHKUAGDXAN-IBGZPJMESA-N 297.829 4.627 0 1 CJAF CC[C@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13 59778630 DJQHGOGCJXFILM-DFHZNHDVSA-N 276.464 4.804 0 1 CJAF in-vitro CC[C@H](C)c1ccc2[nH]c(C)c(CN(C)C(C)C)c2c1 587642769 OROUQBFZBLVOKU-ZDUSSCGKSA-N 272.436 4.830 0 1 CJAF CCCC/C=C/c1nc2ccc(Br)c(F)c2[nH]1 587965408 LTAAIEXRNUYXTK-AATRIKPKSA-N 297.171 4.668 0 1 CJAF CC=C1C[C@@H]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1CCO 2356384674 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c1ccc(CCCN2CCC(Cc3ccccc3)CC2)cc1 13607180 OEOKSYGSLJBPFM-UHFFFAOYSA-N 293.454 4.574 0 1 CJAF CC(C)CCC/C=C\CC/C=C\CCCC(=O)O 14592777 PKYKYVUOJCITJQ-SFECMWDFSA-N 252.398 4.960 0 1 CJAF c1cc2c(s1)CCC[C@@H]2CCNCC1CCCCC1 96285543 SQYZZCUUWHKLNW-OAHLLOKOSA-N 277.477 4.728 0 1 CJAF COC(=O)[C@H]1CC=C(C)[C@H](CC=C(C)C)[C@@H]1c1ccccc1 238743700 JNDRXTWHKAHQRQ-FHWLQOOXSA-N 298.426 4.882 0 1 CJAF Cc1ccc(-c2ccc(-c3nc4c(O)cccc4[nH]3)cc2)o1 586902987 JOTAOJCQAACZAQ-UHFFFAOYSA-N 290.322 4.504 0 1 CJAF CCCC/C=C\c1nc2ccc(OC(F)(F)F)cc2[nH]1 587964728 BPQQWHPHDZGZNR-WAYWQWQTSA-N 284.281 4.665 0 1 CJAF COc1cc2nc(/C=C(/C)CCC=C(C)C)[nH]c2cc1F 587968111 PDZZTTCQAFNRCW-WQLSENKSSA-N 288.366 4.860 0 1 CJAF CO[C@@H]1C[C@@H]2c3ccoc3C=C[C@@H]2C[C@@H]1CCC(C)C 2356325158 WCKLATQRIZRDKG-YQYZPQCESA-N 274.404 4.867 0 1 CJAF CCC(C)(C)c1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1 586882022 RBXMWAGRZUNBGK-UHFFFAOYSA-N 299.805 4.966 0 1 CJAF Cc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C 586884142 OIUCOSGXCYZWII-XLPNERPQSA-N 280.415 4.648 0 1 CJAF Nc1c(-c2nc3ccc(Cl)cc3[nH]2)ccc2ccccc12 587254626 SJUVLOJZUBRHER-UHFFFAOYSA-N 293.757 4.619 0 1 CJAF Oc1ccc(-c2cc(Cl)c3cc(O)ccc3c2)cc1 13645099 IVJIWGTXXHDRCU-UHFFFAOYSA-N 270.715 4.571 0 1 CJAF in-vivo CCC[C@H](CC)C[C@H](C)Cc1cc(CC)c(CC(=O)O)o1 15257506 GJHOJUCNLYBQEQ-KBPBESRZSA-N 294.435 4.864 0 1 CJAF CC(C)(C)c1ccnc(Nc2cccc3ccccc23)n1 40565289 FULUAKKAYUKZHX-UHFFFAOYSA-N 277.371 4.671 0 1 CJAF COc1cccc(-c2cc(=O)c3cc(C(C)C)ccc3o2)c1 58592176 OFCKDZJUXHMFJG-UHFFFAOYSA-N 294.350 4.592 0 1 CJAF CC1=C2[C@@H](O)C[C@@]2(C)[C@@H]2C[C@@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C 238776463 LJXJCZTVOVJGOW-OTAXJETPSA-N 288.475 4.946 0 1 CJAF CC(C)(C)c1cccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12 587093338 LKODGNVQTUGYNR-WPRPVWTQSA-N 282.309 4.526 0 1 CJAF Fc1ccc2c(c1)-c1cc(n(-c3ccccc3Cl)n1)O2 587873699 HKASTENYGOQXAT-UHFFFAOYSA-N 286.693 4.438 0 1 CJAF Cc1cccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c12 587968532 FFLMFNXRELSRAG-CHWSQXEVSA-N 256.393 4.801 0 1 CJAF CCCCCCSc1ccccc1N(CC)C(C)=O 1772619180 GSQFZHBFNLINAH-UHFFFAOYSA-N 279.449 4.732 0 1 CJAF O=Nc1c(-c2c(O)[nH]c3cc(F)ccc23)[nH]c2ccccc12 13559465 SDDXLJVXFBEYGV-UHFFFAOYSA-N 295.273 4.559 0 1 CJAF CCCN1Cc2ccccc2[C@@]12CCCc1sccc12 27647993 PHZPKDHGYMBWLY-GOSISDBHSA-N 283.440 4.554 0 1 CJAF CSc1ccc2nc(CC3CCCCCC3)[nH]c2c1 587960411 IOYKFKXXEZRJRE-UHFFFAOYSA-N 274.433 4.798 0 1 CJAF CN(C/C=C/C1CCCC1)Cc1cccc2ccoc12 653884768 PXQRQEDGRGRAAB-VMPITWQZSA-N 269.388 4.611 0 1 CJAF CCCC=C[C@@H](O)C=CC=CCCCCCCCC(=O)O 2356317506 XLQJTUVHYOEDEB-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF COc1ccc(NCC[C@H](C)[C@H]2CC=C(C)CC2)cc1 49112853 QNUNQLPUAARBBB-HOTGVXAUSA-N 273.420 4.880 0 1 CJAF CCCCC[C@H](C)NCc1coc(-c2ccccc2C)n1 72184597 SEHRBNQKLOZESY-HNNXBMFYSA-N 286.419 4.708 0 1 CJAF Cc1csc([C@@H]2NCCc3cc(Cl)ccc32)c1Cl 963390428 JJLYTDXQHYMDFF-CYBMUJFWSA-N 298.238 4.598 0 1 CJAF Cc1ccc2c(c1)CCNc1cc(C)cc(Cl)c1O2 26397215 BXGWMRASSJDNCA-UHFFFAOYSA-N 273.763 4.717 0 1 CJAF CCCCCCc1ccc(Oc2cccc(N)c2)c(O)c1 29049931 ZRRRBQYWHBBQGE-UHFFFAOYSA-N 285.387 4.890 0 1 CJAF in-vivo C[C@H]1CC[C@H](Nc2nc3ccccc3[nH]2)c2ccccc21 35905362 AFQJPONMXLXQKC-WFASDCNBSA-N 277.371 4.613 0 1 CJAF C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccccc1 167175842 MMAITFLGUFEIIV-RMKNXTFCSA-N 297.361 4.795 0 1 CJAF CC1(C)[C@H]2CC[C@]1(C)c1nc3cccc4c3c(c12)CC4 587214645 CNWUMQHLPORKRR-ORAYPTAESA-N 263.384 4.508 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(CO)c(-c3ccc(F)cc3)c2c1 587642654 PBYCZNOGJYAKEI-LBPRGKRZSA-N 297.373 4.980 0 1 CJAF Cc1cc2c(cc1O)[nH]c1cc3c(cc12)C=CC(C)(C)O3 1634345 RUQHCCGMEXXSBD-UHFFFAOYSA-N 279.339 4.519 0 1 CJAF biogenic CC1(C)CCCN(CC[C@H]2CCCc3ccccc32)C1 13781277 UPQCKNVIHKQMIZ-QGZVFWFLSA-N 271.448 4.619 0 1 CJAF C/C(=C\c1ccccc1)c1cccn2c(C)c(C)nc12 29415553 MYGPDJFXLOIBMO-OUKQBFOZSA-N 262.356 4.512 0 1 CJAF COc1ccc(/C=C/c2ccc(SC)cc2)cc1 84672260 IMVIEOQAHQYFHO-ONEGZZNKSA-N 256.370 4.588 0 1 CJAF CC(C)Oc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587212198 PVHHESWNYXYSMF-UHFFFAOYSA-N 289.378 4.788 0 1 CJAF Cc1c(-c2c(F)ccc(F)c2F)[nH]c2cccc(F)c12 587634483 GVAJPBNGFPAEMY-UHFFFAOYSA-N 279.236 4.700 0 1 CJAF O=C1C[C@@H](Nc2ccccc2)c2c(Cl)sc(Cl)c21 1655380 ZPAAZSXHNMXTIS-MRVPVSSYSA-N 298.194 4.795 0 1 CJAF CC(C)(C)c1csc(Nc2cccc3cccnc23)n1 40556727 ADTVKKGXBYFDCC-UHFFFAOYSA-N 283.400 4.732 0 1 CJAF c1ccc(CCN2CCC[C@H]3C[C@H]2c2ccccc23)cc1 194926654 KPDKETKEYKTLNN-PXNSSMCTSA-N 277.411 4.554 0 1 CJAF CCc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586883050 FUZCDLNFMGYNBE-XTDOFWJNSA-N 280.415 4.593 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cc(C)c(Br)cc2[nH]1 586890176 NLXAWLSDQLFSMX-XPTSAGLGSA-N 293.208 4.537 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C(C)C)c(-n3cccn3)c2c1 587643657 VTXKYROJLZUVQR-ZDUSSCGKSA-N 281.403 4.991 0 1 CJAF CCCC/C=C/c1nc2cc(C)cc(Br)c2[nH]1 587966500 VATBUORBUTWRFX-VOTSOKGWSA-N 293.208 4.837 0 1 CJAF CN(Cc1coc(-c2cccc3ccccc23)n1)C(C)(C)C 72182404 GUJLYFVOJNAEED-UHFFFAOYSA-N 294.398 4.725 0 1 CJAF CN(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2cc(F)ccc2c1 100966586 DTPZQRWLIAELHU-UHMOLFJZSA-N 297.417 4.670 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)c3ccccn3)c2c1 587643150 BNEDHDCERFFPLT-GFCCVEGCSA-N 292.382 4.616 0 1 CJAF Cc1ccccc1-c1nc(-c2ccc(F)cc2)cs1 587922325 AWLSNMAHQKYFCJ-UHFFFAOYSA-N 269.344 4.925 0 1 CJAF C[C@H]1CCCN(CCCCCOc2ccc(Cl)cc2)C1 653794491 GPTIYOZHRGPQPV-HNNXBMFYSA-N 295.854 4.621 0 1 CJAF Fc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1 1857542782 QKFLIPOBCWMKNS-UHFFFAOYSA-N 288.325 4.807 0 1 CJAF CC(C)=CCCC1=CC[C@@H](C(=O)O)[C@H](c2ccccc2)C1 1857631515 GZLLWIUBFDJKDF-MSOLQXFVSA-N 284.399 4.938 0 1 CJAF c1ccc2[nH]c(-c3cnc(-c4c[nH]c5ccccc45)[nH]3)cc2c1 2356726009 FGGITUIVRBILMA-UHFFFAOYSA-N 298.349 4.706 0 1 CJAF CC(C)(CO)CCCCCCCCCC(C)(C)CO 28462254 HHBDRESHJSXDRS-UHFFFAOYSA-N 272.473 4.534 0 1 CJAF CC(C)CCC[C@@H](C)CCCc1cccc(O)c1C(=O)O 28861928 GZXZIYNDNRYJAI-CQSZACIVSA-N 292.419 4.876 0 1 CJAF Clc1ccc(Nc2ncccn2)cc1Oc1ccccc1 35010628 VKMSDDTUASGNOK-UHFFFAOYSA-N 297.745 4.666 0 1 CJAF Cc1ccc(C)c2[nH]c(CSCc3ccsc3)nc12 587027933 UNFGPNSFBZYKQK-UHFFFAOYSA-N 288.441 4.675 0 1 CJAF Cc1cc(F)cc(C(=O)c2coc3ccc(Cl)cc23)c1 587278755 KLIGXQLEGJMTDB-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF C=C=C[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587525839 RZOSGIXNUOOVCG-HXUWFJFHSA-N 296.410 4.657 0 1 CJAF CC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C 2356408637 LJXJCZTVOVJGOW-LYYPEUCTSA-N 288.475 4.946 0 1 CJAF C[C@@H]1CC[C@H]2[C@@H](CC[C@H]3CC=CC(=O)O3)[C@@H](C)C=C[C@@H]2C1 2356465801 HYCDKITZTVRFKH-NWCWSAAOSA-N 288.431 4.513 0 1 CJAF CCCCC[C@H]1CCC[C@]2(CCC[C@H](O)[C@@H]2CCCC)N1 28003480 BTKHRQIWTGOESJ-CADBVGFASA-N 295.511 4.799 0 1 CJAF CC[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C[C@@H]1CC 38190833 YRMJWKVAHZDIHE-DEYYWGMASA-N 282.431 4.523 0 1 CJAF in-vitro Oc1cccc(-c2ccc(-c3ccc(F)c(O)c3)cc2)c1 45261568 MCDQJOWWXZILHP-UHFFFAOYSA-N 280.298 4.571 0 1 CJAF in-vivo CN(Cc1ccccc1)C12C[C@@H]3CC(C[C@H](C3)C1)C2(C)C 103024912 LLHKJAFDNSAYHA-VWYCLODISA-N 283.459 4.723 0 1 CJAF Cc1ccccc1OC(C)(C)C(=O)c1coc2ccccc12 587280726 VSZAWIDSPCGNNI-UHFFFAOYSA-N 294.350 4.782 0 1 CJAF CC/C=C/CC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523422 IPMHYPRWIFNJPG-NHZBNJEXSA-N 284.399 4.646 0 1 CJAF CC/C(C)=C(/N)c1c(C)[nH]c2c(C)cc(Cl)cc12 587627120 OLIJJIPCEWHONU-RIYZIHGNSA-N 262.784 4.538 0 1 CJAF Clc1cnc2[nH]c(CC3CCCCCC3)nc2c1Cl 587960007 DRANVHOXBRPSOC-UHFFFAOYSA-N 298.217 4.778 0 1 CJAF Cc1ccc2sc(N)c(Nc3ccc(F)c(F)c3)c2c1 1857765629 WHXICMYHONRMES-UHFFFAOYSA-N 290.338 4.814 0 1 CJAF Cc1cc(O)ccc1[C@H](C)[C@@H](C)c1ccc(O)cc1C 27887027 DDONOQVIWKZBJN-ZIAGYGMSSA-N 270.372 4.622 0 1 CJAF CC1=CCCC(C)(C)[C@@H]1/C=C/[C@](C)(O)c1ccsc1 49054006 KDCJSWWEOMMHQM-WNEOQSQQSA-N 276.445 4.894 0 1 CJAF O=C(CCCCc1cccc2ccccc12)C(F)(F)F 96915466 SQUJFCBTZIUTSS-UHFFFAOYSA-N 280.289 4.684 0 1 CJAF CCCCC/C=C/[C@@H](O)/C=C\CCCCCCCC(=O)O 238766745 GIJZWHLTBMCTJV-CHBVCSQVSA-N 296.451 4.855 0 1 CJAF Cc1ccc(SCc2nc3ccc(F)cc3[nH]2)c(C)c1 586963767 OWRZFIMFLBEUJE-UHFFFAOYSA-N 286.375 4.611 0 1 CJAF Cc1c(C(C)C)nc2cccc3c2c1-c1ccccc1C3=O 587106129 FFZGIBFPZGOHOF-UHFFFAOYSA-N 287.362 4.878 0 1 CJAF Clc1ccnc(SCc2ccc3ccccc3c2)n1 6584505 VGCGSEDTQNWNGB-UHFFFAOYSA-N 286.787 4.576 0 1 CJAF Oc1ccc(-c2ccc3cc(O)ccc3c2)c(Cl)c1 13645053 FNSIACDWDZGUHN-UHFFFAOYSA-N 270.715 4.571 0 1 CJAF in-vivo C[C@H](CC(C)(C)C)Oc1cccc2ccc(N(C)C)nc12 28383991 OSUREASDVPREQB-CYBMUJFWSA-N 286.419 4.504 0 1 CJAF CC/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O 32821770 BKKGUKSHPCTUGE-ZQCGFPFMSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CC(=O)O[C@@H]1/C=C/C(C)(C)C/C=C(\C)CC/C=C/1C 38476318 XPXNFGPYKOTDBB-BWDNJUKQSA-N 262.393 4.577 0 1 CJAF Cc1ccc([C@H]2Cc3[nH]c4ccccc4c3S2)cc1 43079780 AMZKXNATACXMRX-MRXNPFEDSA-N 265.381 4.866 0 1 CJAF O=C(O)CCCCCCC/C=C/C/C=C/CCCCCO 62234401 KPBOLLJJMHIJPH-SMMBBOSVSA-N 296.451 4.857 0 1 CJAF CCCCC[C@H](C)NCc1coc(-c2ccccc2F)n1 72180232 HCELEZGJFXFKIM-ZDUSSCGKSA-N 290.382 4.539 0 1 CJAF Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C)cc34)c2c1 95670171 QXRRIIRICIOADU-UHFFFAOYSA-N 274.367 4.857 0 1 CJAF CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1 144335803 IIWCUQAVWTZEFQ-UHFFFAOYSA-N 286.737 4.736 0 1 CJAF CCc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587151795 IVGCIKLFCNMASB-CHWSQXEVSA-N 298.336 4.675 0 1 CJAF COc1ccccc1-c1[nH]c2cccc(F)c2c1NC(C)C 587635276 JHRLMCKDYFSWPE-UHFFFAOYSA-N 298.361 4.803 0 1 CJAF O=C1OCc2cc(-c3ccc(-c4ccccc4)s3)ccc21 653689965 FHXCKAKIBCYHMZ-UHFFFAOYSA-N 292.359 4.753 0 1 CJAF CCCC[C@H](CC)C[C@]1(C)C=C(CC)C(=CC(=O)OC)O1 2356802369 SDKUCFOAIGFXKN-KBXCAEBGSA-N 294.435 4.775 0 1 CJAF Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@@H]1CC[C@@H]3C1 102253420 MFCAQNIOPITHCW-HUUCEWRRSA-N 294.442 4.923 0 1 CJAF CC(=O)c1cc2oc3ccccc3c2c2c1O[C@H](C(C)C)C2 28873374 BRVHANAGRIMDPH-INIZCTEOSA-N 294.350 4.748 0 1 CJAF CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)NC(C)C 29318350 GHPJDNBQLDFIFM-UUWQBFSMSA-N 279.468 4.866 0 1 CJAF CC(C)=CCC/C(C)=C/Cc1cc(O)cc2oc(=O)ccc12 39291085 QISMITOEYFWQPR-VGOFMYFVSA-N 298.382 4.734 0 1 CJAF Cc1cccc(C)c1-c1ccc(-c2nc(C)c(C)[nH]2)cc1 45355722 ISIWHSRQISJNTI-UHFFFAOYSA-N 276.383 4.977 0 1 CJAF CC(C)=CCC/C(C)=C/COC(=O)c1cccc(C)c1 202377534 BDORWRKNGCXKSQ-RVDMUPIBSA-N 272.388 4.845 0 1 CJAF CCc1oc2ccccc2c1-c1nc2c(C)nc(C)cc2[nH]1 586903572 LJVJVIQNWHURIO-UHFFFAOYSA-N 291.354 4.550 0 1 CJAF CC/C=C/CCCc1cnc2cccc3c2c1CC3 587214547 UNBPCVQYQGOVEY-ONEGZZNKSA-N 251.373 4.622 0 1 CJAF c1ccc(C[C@H]2CCc3c(nc4cccc5c4c3CC5)C2)cc1 587215207 JIXPHIYICWKFEF-MRXNPFEDSA-N 299.417 4.681 0 1 CJAF Cc1ccc(-c2nc3cccc4c3c(c2C)CC4)s1 587361086 RGGFIIJASACMQW-UHFFFAOYSA-N 265.381 4.679 0 1 CJAF CCCCCC=C[C@@H](O)C=CCC=CCCCCC(=O)O 2356787057 TWTHFEGWSHYELZ-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF CCCCNC(=S)OCC[C@@H](C)CCCC(C)C 5782092 YYRAFGLCWHOADA-AWEZNQCLSA-N 273.486 4.530 0 1 CJAF CCCN(CCC)[C@@H]1CCc2c(ccc3ccoc23)[C@@H]1C 13527710 BIWLJQPOPQOPKB-KBXCAEBGSA-N 285.431 4.973 0 1 CJAF O=C1c2ccccc2/C(=C/c2ccccc2)c2sccc21 35080110 XNYNFHKXIAAJPP-ATVHPVEESA-N 288.371 4.881 0 1 CJAF CC(C)(C)c1cccc(/C=C/c2ccc(C(=O)O)cc2)c1 40465473 KRUGFYCCHDOKQB-BQYQJAHWSA-N 280.367 4.853 0 1 CJAF CC(C)C[C@@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23 45384627 ORABEIWEEDUFJI-INIZCTEOSA-N 277.371 4.743 0 1 CJAF CCCCCC(=O)CC/C=C\CCCCCC(=O)OC 238738244 NZSBFFFHWFPTKA-VURMDHGXSA-N 282.424 4.596 0 1 CJAF Fc1ccc(-c2csc(C3CCCCC3)n2)cc1 587923153 RHXWVUTZYCXPOT-UHFFFAOYSA-N 261.365 4.997 0 1 CJAF Fc1ccc2c(c1)CC/C2=C/c1cccc2ncccc12 13610858 AZCFQZKBMHXEIT-KAMYIIQDSA-N 275.326 4.861 0 1 CJAF CCN(Cc1coc(-c2cccc3ccccc23)n1)C(C)C 72100800 KHKXNYDBNVCVFX-UHFFFAOYSA-N 294.398 4.725 0 1 CJAF C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1 95563939 LYELQAFKYBUWAN-ONEGZZNKSA-N 280.323 4.847 0 1 CJAF in-vitro Cc1ccc(Nc2ncc(-c3ccccc3)s2)cc1 103228341 BFNJFVPJSUTTGW-UHFFFAOYSA-N 266.369 4.862 0 1 CJAF CCCCN(CC)C/C=C/Cc1ccc(Cl)cc1 103242485 CRELBWSCLIVRDF-VOTSOKGWSA-N 265.828 4.561 0 1 CJAF CC(C)(C)c1ccc2nc(C3(F)CCCCC3)[nH]c2c1 587131675 BEIAJYKWRLPXEU-UHFFFAOYSA-N 274.383 4.989 0 1 CJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H]1CC[C@@H]3C1 587207162 JAZCHBRMZDPLMU-NEPJUHHUSA-N 297.357 4.811 0 1 CJAF CC(C)c1[nH]c2cc(F)ccc2c1C(=O)Nc1ccccc1 587635971 VPHHSFABVZFXFP-UHFFFAOYSA-N 296.345 4.683 0 1 CJAF CCCCCCN1CCC2(CCc3ccccc32)CC1 1554624 AJHIAKMQFRDJIB-UHFFFAOYSA-N 271.448 4.547 0 1 CJAF NCCCCCCCCCCCCCCc1c[nH]cn1 13531702 NWWFCAFBMXDHNK-UHFFFAOYSA-N 279.472 4.592 0 1 CJAF CC1(C)CCc2c(ccc3oc(-c4cccnc4)cc23)O1 40949995 HEUSPRYSJMXALP-UHFFFAOYSA-N 279.339 4.598 0 1 CJAF O=c1c(/C=C/c2ccccc2)coc2ccc(Cl)cc12 44604473 XLMNQVNCVSEOOX-VOTSOKGWSA-N 282.726 4.617 0 1 CJAF N=C(NC1CCCCC1)c1ccccc1-c1ccccc1 72141489 ZGNDXVMRUDEMFA-UHFFFAOYSA-N 278.399 4.601 0 1 CJAF CCCC[C@@]1(CC)CC(=O)c2ccc(O)c(CCC)c2O1 587491304 WEKQWBLJMDQYGS-SFHVURJKSA-N 290.403 4.649 0 1 CJAF c1ccc(-c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1 1857752278 ZXCLHZPDTUGDDF-UHFFFAOYSA-N 297.361 4.601 0 1 CJAF CC(C)n1c2ccccc2c2cc(N)c(Cl)cc21 27102359 PHKUFUUBFXANEW-UHFFFAOYSA-N 258.752 4.611 0 1 CJAF COc1ccc(-c2ssc(=S)c2C)cc1 28128690 BIISXCBJKYLRNL-UHFFFAOYSA-N 254.401 4.523 0 1 CJAF c1coc(-c2cc(-c3ccoc3)cc(-c3ccncc3)n2)c1 28647844 WGNXVVBEFLZTHU-UHFFFAOYSA-N 288.306 4.664 0 1 CJAF CCCN(CCC)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 29311162 JDIMAKVEBHFMIB-DZGCQCFKSA-N 285.353 4.683 0 1 CJAF CC[C@@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13 59778626 DJQHGOGCJXFILM-PWDMQXDWSA-N 276.464 4.804 0 1 CJAF in-vitro FC(F)(F)c1ccc(OC/C=C/c2ccccc2)cc1 60000615 NHFKJSLSJJGBQE-QPJJXVBHSA-N 278.273 4.798 0 1 CJAF Cc1cc2nc(CCc3cc4ccccc4o3)[nH]c2cc1F 586904273 UKNWNMYZAYZWSQ-UHFFFAOYSA-N 294.329 4.542 0 1 CJAF CC(C)[C@H]1CCc2nc3cccc4c3c(c2[C@H]1C)CC4 587215913 WRURBPZKZBCBSM-GXTWGEPZSA-N 265.400 4.655 0 1 CJAF O=C1CC2(CCCCCC2)Oc2c1ccc1c2CCCC1 587520919 BHJSGUYWFNVILR-UHFFFAOYSA-N 284.399 4.624 0 1 CJAF COc1ccc(-c2cc3cccc(Cl)c3o2)cc1 653718532 WPWUPBWJICPLME-UHFFFAOYSA-N 258.704 4.762 0 1 CJAF CC[C@H](CCC[C@H]1[C@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 253666825 FQKVQIOTVGTPSC-JONQDZQNSA-N 266.425 4.571 0 1 CJAF CC[C@@H](C)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523822 LULOBIMFTRHBHF-YJYMSZOUSA-N 286.415 4.726 0 1 CJAF CCO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@H](C)[C@]21C 2356471917 FFUWAMHKUYRIBZ-WRFANHODSA-N 262.393 4.664 0 1 CJAF c1ccc2c(c1)[C@@H]1CCCN1C[C@@H]2C1CCCCC1 29230782 ZFTWMFRSEFXQOU-MSOLQXFVSA-N 255.405 4.501 0 1 CJAF COc1ccc(NC(=O)Nc2cc(C)ccc2C(C)C)cc1 84739943 CIGZCXNRVUGTBD-UHFFFAOYSA-N 298.386 4.771 0 1 CJAF C/C1=C\C/C=C/C=C/[C@@H](C(C)C)CCC2=C[C@@H](C1)OC2=O 238764719 XGOUVUGDMGCMPG-MRVRVHHDSA-N 286.415 4.743 0 1 CJAF CCc1ccc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2c1 587146614 SKGTXDGYRIMPNL-CLFYSBASSA-N 280.346 4.743 0 1 CJAF Cc1cccc(C)c1OCc1cc2c3c(cccc3n1)CC2 587211919 MRPKWTKNXBDPRY-UHFFFAOYSA-N 289.378 4.529 0 1 CJAF C/C(=C\c1ccccc1)c1cc2c3c(cccc3n1)CC2 587214278 RBDJHSCTSMHFKL-WYMLVPIESA-N 271.363 4.894 0 1 CJAF Cc1ccc(O[C@@H](C)C(=O)c2coc3ccccc23)c(C)c1 587280510 ICDYKMVZVLBBLS-AWEZNQCLSA-N 294.350 4.700 0 1 CJAF CCc1ccc2nc(CC3CCC(C)(C)CC3)[nH]c2c1 587964199 ZUMNSZUGCOIWLX-UHFFFAOYSA-N 270.420 4.884 0 1 CJAF c1ccc(CCCCN[C@H]2CCc3ccsc3CC2)cc1 1911584907 VZUAQJKJAFSNFL-SFHVURJKSA-N 299.483 4.608 0 1 CJAF CC[C@@H](O)CCC=CCC=CCCCCCCCC(=O)O 2356839356 LTOHDWWJWIVOOP-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF CCc1ccc(SC)c([C@H](O)c2ccc(Cl)cc2)c1 28761859 ODYYXBVETQTXRP-MRXNPFEDSA-N 292.831 4.706 0 1 CJAF CC[C@@H]1O[C@H]1C/C=C\C/C=C\CCCCCCCC(=O)O 34961768 HKSDVVJONLXYKL-RKMSSTJHSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12 53184677 DVHFSMRWWOQJII-MQJTVSLUSA-N 299.458 4.704 0 1 CJAF CCCCCCc1ccc(-c2nc(N)[nH]c2CCC)cc1 84732119 MZINWCUGFAEXSS-UHFFFAOYSA-N 285.435 4.734 0 1 CJAF Cc1cc(C)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc2c1 587152118 KNVCFSQUQFEJHC-OLZOCXBDSA-N 298.336 4.729 0 1 CJAF C[C@@H]1CCC[C@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587526140 RBRYDLRAOQLZLL-FRIZHTMISA-N 298.426 4.726 0 1 CJAF CCCc1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12 587631521 DHNCIEJZFWXZST-UHFFFAOYSA-N 288.753 4.975 0 1 CJAF Cc1ccccc1C(C)(C)c1nc2cccc(C)c2[nH]1 587955324 NICHLTBXKZQLQJ-UHFFFAOYSA-N 264.372 4.506 0 1 CJAF C[C@@]12CCC[C@@H]1[C@@H]1CC=C3CC(=O)CC[C@]3(C)[C@H]1CC2 2356321268 BTWXCZBMTLSXQW-PJVZLEMVSA-N 272.432 4.908 0 1 CJAF CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C 14822786 HQDLJJQZMYAAPU-LSBZLQRGSA-N 292.426 4.630 0 1 CJAF Clc1ccc([C@@H](C2CCCC2)[C@H]2CCCCN2)cc1 35090478 ZHNMSSREJSABQA-IAGOWNOFSA-N 277.839 4.756 0 1 CJAF in-vitro CCC[C@@]1(C2=CCc3ccccc32)Cc2ccccc2[C@H]1O 45300772 YYGSNYIVZOJBJG-RTWAWAEBSA-N 290.406 4.702 0 1 CJAF Cc1ccc([C@@H]2C[C@H]3CC[C@H]([C@@H]2c2ccccc2)N3C)cc1 100812616 YJWQTICONBXOHT-PLACYPQZSA-N 291.438 4.729 0 1 CJAF Cc1c(Br)cc2nc(C3=CCCC3)[nH]c2c1C 586885892 XNNYUICVNKGKBA-UHFFFAOYSA-N 291.192 4.510 0 1 CJAF CNc1c(F)cccc1-c1nc2cccc(C(C)(C)C)c2[nH]1 587136211 XAYZRCOOHJRAKM-UHFFFAOYSA-N 297.377 4.708 0 1 CJAF CC[C@H](Oc1ccccc1F)c1nc2c(C)ccc(C)c2[nH]1 587155067 JBUUHVFHQRHIHA-AWEZNQCLSA-N 298.361 4.849 0 1 CJAF CCOc1cc(-c2nc3cccc(Cl)c3[nH]2)ccc1C 587777529 AGPGPUFZGPDUHT-UHFFFAOYSA-N 286.762 4.590 0 1 CJAF CCC[C@H](c1nc2ccc3nc(C)ccc3c2[nH]1)C(C)C 587956268 PSJNCWCAYFEPFR-ZDUSSCGKSA-N 281.403 4.959 0 1 CJAF Cc1cc(Nc2ncc(-c3ccc(F)cc3)o2)cc(C)c1O 1857745011 NWGBKDIIVCLWCJ-UHFFFAOYSA-N 298.317 4.547 0 1 CJAF C(=C/[C@H]1CCCN(Cc2ccccc2)C1)\c1ccccc1 29322596 XNGPUVPUZLDVPO-FBRRREGBSA-N 277.411 4.612 0 1 CJAF CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2/C=C\Cl 58689918 TUWFHUVJRFWFJU-KUPQQHOZSA-N 296.241 4.659 0 1 CJAF Cc1ccc(C)c(-c2cc(NCC3CCCCC3)ncn2)c1 82160417 KMZPTKQJAWVGRF-UHFFFAOYSA-N 295.430 4.753 0 1 CJAF O=C(CCCCc1ccc(C(F)(F)F)cc1)C(F)(F)F 96915442 SFTVOWSLBVCKFI-UHFFFAOYSA-N 298.226 4.550 0 1 CJAF Cc1cccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12 587097267 HURZWQNRLGIUMK-UHFFFAOYSA-N 294.251 4.696 0 1 CJAF C[C@@H]([C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(C)(C)C 587528190 YXRCVTRMIQQROC-SJCJKPOMSA-N 286.415 4.581 0 1 CJAF CCCCOc1ccc([C@H]2CC[C@H](C(C)=O)[C@@H](C)C2)cc1 13152321 MZUGNHBVTRMXGW-FNHZYXHNSA-N 288.431 4.974 0 1 CJAF CC(=O)c1ccc2oc3ccc4c(c3c2c1)C=CC(C)(C)O4 28873351 KUSKOMPXKYRHFS-UHFFFAOYSA-N 292.334 4.973 0 1 CJAF CCCCC/C=C/[C@@H](O)/C=C/CCCCCCCC(=O)O 148616301 GIJZWHLTBMCTJV-DUEVXQPOSA-N 296.451 4.855 0 1 CJAF Cc1ccc2c(c1)nc(C(Cl)(Cl)Cl)c1cccn12 169348646 CQHPWXCDEUAKOZ-UHFFFAOYSA-N 299.588 4.623 0 1 CJAF CO[C@@H](c1ccccc1)c1c[nH]c2ccc(Cl)cc12 299827029 FOJHMNJJYWAFEO-INIZCTEOSA-N 271.747 4.557 0 1 CJAF C=Cc1ccc(-c2nc3cc(OC(C)C)ccc3[nH]2)cc1 586881571 NKDPODBMKHXBOA-UHFFFAOYSA-N 278.355 4.660 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2cccc(C)c2[nH]1 586883841 OGCQBGMDKQXYFS-UHFFFAOYSA-N 272.351 5.000 0 1 CJAF CC(C)[C@@H]1CC[C@H](C)c2c1nc1cccc3c1c2CC3 587214318 RVWFPAIQZVXWPF-JSGCOSHPSA-N 265.400 4.970 0 1 CJAF Cc1ccc2c(ccc3nc(CC4CCCCCC4)[nH]c32)n1 587960106 FONSMRAUSZSAQW-UHFFFAOYSA-N 293.414 4.932 0 1 CJAF Fc1ccc(OCCCCCCN2CCCCCC2)cc1 1911586710 QFZXPGRSMJNGJA-UHFFFAOYSA-N 293.426 4.641 0 1 CJAF CC=Cc1ccc2oc(-c3c(O)cc(OC)cc3O)cc2c1 2356647960 JJQWFDZKSXTGII-UHFFFAOYSA-N 296.322 4.553 0 1 CJAF Cc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1 40979176 BSBUARGYZOOGST-RIYZIHGNSA-N 294.325 4.546 0 1 CJAF c1ccc([C@@H]2Cc3[nH]c4ccccc4c3S2)cc1 42963516 JLZHWERIXREWRL-HNNXBMFYSA-N 251.354 4.557 0 1 CJAF CC1=CC[C@@H](c2nnc(C)o2)[C@H](c2ccc(Cl)cc2)C1 209426 YWMNEGVRHHKARE-CABCVRRESA-N 288.778 4.639 0 1 CJAF NCCCCCCCCCCCCNCc1cccs1 103290070 XYPYINAUPCHSLN-UHFFFAOYSA-N 296.524 4.697 0 1 CJAF CC(=O)O[C@@H]1/C=C/C(C)(C)C/C=C(\C)CC/C=C\1C 169369120 XPXNFGPYKOTDBB-JPVRPHNQSA-N 262.393 4.577 0 1 CJAF Cc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1 587967420 NHCMRXTYRWUMGG-UHFFFAOYSA-N 278.399 4.711 0 1 CJAF Fc1ccccc1Sc1nccc2ccccc12 1911584087 IBRAWIINZWJQAW-UHFFFAOYSA-N 255.317 4.525 0 1 CJAF C=C=CCC[C@@H]1CC[C@@H]2[C@@H](CC=CC=C)CCC[C@H]2N1 2356488612 UDGKXWRDQVIFJM-WJFTUGDTSA-N 271.448 4.777 0 1 CJAF c1ccc2c(c1)CCC[C@@H]1CN(C3CCCCC3)CC[C@@H]21 1493433 WUIUYDKHVQFQDG-YLJYHZDGSA-N 283.459 4.761 0 1 CJAF CC/C=C\C=C\[C@@H](O)C/C=C\CCCCCCCC(=O)O 36375042 WOZLPPGKSWZLBI-WXQBYFQPSA-N 294.435 4.631 0 1 CJAF COc1ccc2c(c1)CCc1c-2ccc2c1CCC2(C)C 169344163 AZYMWVZVIDXLGS-UHFFFAOYSA-N 278.395 4.685 0 1 CJAF CCc1ccc(-c2nc3cc(F)c(OC)cc3[nH]2)cc1CC 586878177 ACHATDWYKCKWKI-UHFFFAOYSA-N 298.361 4.502 0 1 CJAF COc1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1 587968161 PLCFPQYJWLKZCD-BENRWUELSA-N 270.376 4.555 0 1 CJAF CCCCCC[C@@H]1CCC[C@]12NCCc1ccc(O)cc12 963328420 FRKSJAROSDBNTJ-APWZRJJASA-N 287.447 4.504 0 1 CJAF Cc1ccc(Sc2nccc3ccccc23)cc1 1911584462 VSUPNZPILQZFRT-UHFFFAOYSA-N 251.354 4.694 0 1 CJAF Cc1[nH]c2ccccc2c1[C@@H](C)Nc1ccccc1 84687490 DDGANMJHQGZTFA-GFCCVEGCSA-N 250.345 4.649 0 1 CJAF COc1ccccc1/C=C/c1ccc(SC)cc1 84688408 XXFATDVGBODBIF-JXMROGBWSA-N 256.370 4.588 0 1 CJAF CC(C)COc1ccc([C@H](N=O)c2ccccc2)cc1 169690420 BBGUMNSTWGBQKZ-QGZVFWFLSA-N 269.344 4.577 0 1 CJAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccccc2[nH]1 587061152 BKZCTYVDMNRTOY-CQSZACIVSA-N 286.762 4.746 0 1 CJAF Oc1ccc(-c2cc(F)c3c(Cl)c(O)ccc3c2)cc1 13645093 OYUGBGZDLCAQEA-UHFFFAOYSA-N 288.705 4.711 0 1 CJAF CC(C)=CCC/C(C)=C/COc1ccc(/C=C/CO)cc1 35465628 KIMQCOSUCMGDNS-WUSSVBECSA-N 286.415 4.764 0 1 CJAF Cc1cccc(Nc2cccc(-c3ccncc3)c2)c1 72142609 PQTYMKZVEWNKAI-UHFFFAOYSA-N 260.340 4.801 0 1 CJAF CCCC1(c2nc3cccc(C(F)(F)F)c3[nH]2)CCC1 586877975 ZICVLNXUCZMHPN-UHFFFAOYSA-N 282.309 4.804 0 1 CJAF Cc1c(-c2c(F)cccc2F)nc2cccc3c2c1CC3 587210851 XDPYTTGCNKVYIR-UHFFFAOYSA-N 281.305 4.587 0 1 CJAF CCCC/C=C\c1nc2ccc(C(F)(F)F)cc2[nH]1 587965833 PSZBVCBTHKUDGY-WAYWQWQTSA-N 268.282 4.785 0 1 CJAF CCCCCC=C[C@H](O)C=CCC=CCCCCC(=O)O 2356787056 TWTHFEGWSHYELZ-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF CCCCSC(=N)Nc1ccc(C(F)(F)F)cc1 29556949 SORIOLUKGDBJKD-UHFFFAOYSA-N 276.327 4.585 0 1 CJAF COc1cc(C(C)(C)CCCC(C)C)cc(OC)c1OC 33980546 YPSZTUKLCGFWPX-UHFFFAOYSA-N 294.435 4.816 0 1 CJAF Cc1ccccc1CNc1nccc2c1[nH]c1ccccc12 72176776 DVAOKZYYZGAZCF-UHFFFAOYSA-N 287.366 4.637 0 1 CJAF C[C@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587208236 SWWWJCITNTVAMH-LBPRGKRZSA-N 299.373 4.886 0 1 CJAF Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1F 587279179 XWANJTUDVDJCEH-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF CC[C@@]1(CC(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587527131 YNGPWAVRDJVVEL-LJQANCHMSA-N 286.415 4.726 0 1 CJAF Cc1ccnc2[nH]c(/C=C/c3cccc4ccccc34)nc12 587969107 QAYAIBFIZVLPBN-MDZDMXLPSA-N 285.350 4.590 0 1 CJAF CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCCN 1911585046 XSVVQHKMJPUNSL-JWGQVPOCSA-N 292.511 4.734 0 1 CJAF CCC[C@H](O)CC=CCC=CCCCCCCCC(=O)O 2356466605 MZQXAWAWDWCIKG-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF CC[C@@H]1O[C@H]1C/C=C\C/C=C/CCCCCCCC(=O)O 14616313 HKSDVVJONLXYKL-PAWFHBBHSA-N 294.435 4.872 0 1 CJAF endogenous,in-man COC(=O)[C@@H]1CCCC[C@@H]1c1ccc(-c2ccccc2)cc1 28714568 OBKUWTMFPMVPNX-RTBURBONSA-N 294.394 4.800 0 1 CJAF CC[C@H]1[C@@H]2CCc3cc(C)ccc3[C@@H]2CC[C@]1(C)C(=O)O 238773994 PXDOPCUGMIBUMO-ZMMAXQRCSA-N 286.415 4.552 0 1 CJAF CC1(C)CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527396 UWUZBZPSLBAEIK-FQEVSTJZSA-N 298.426 4.870 0 1 CJAF CC[C@@H](O)C=CC=CCC=CCCCCCCCC(=O)O 2356618184 ILSZLGCGBGSHFR-QGZVFWFLSA-N 294.435 4.631 0 1 CJAF CSc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21 26672925 UJOZKCHRUXUTNB-QZTJIDSGSA-N 295.451 4.691 0 1 CJAF Cc1cc(C)c2ccc(Cc3ccccc3)c(O)c2c1 27198088 YRFBTYHHTFUJCZ-UHFFFAOYSA-N 262.352 4.753 0 1 CJAF FC(F)(F)c1ccc2nc(C3(F)CCCCC3)[nH]c2c1 587131779 CKMLXXLFPCANAU-UHFFFAOYSA-N 286.272 4.711 0 1 CJAF CCCc1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587206415 MFQQXFQUFYXQKQ-UHFFFAOYSA-N 287.362 4.707 0 1 CJAF Cc1cc(C(=O)c2coc3ccc(Cl)cc23)sc1C 587279621 YEOHYCJXNQCPPI-UHFFFAOYSA-N 290.771 4.996 0 1 CJAF CCCCCc1cn(C/C=C(\C)CCC=C(C)C)nn1 1857649958 SAZGAGBMXJUBJM-FOWTUZBSSA-N 275.440 4.704 0 1 CJAF CCCCCC=CC[C@H](O)C=CCCCCCCC(=O)O 2356459104 XUDNDTZOWNNWHA-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF O=C(O)C[C@@H](O)CCCCCCCCC1CCCCCC1 2356628232 LRYLRZHTMCZUPE-KRWDZBQOSA-N 298.467 4.913 0 1 CJAF Clc1ccc(C2=N[C@@H](c3ccccc3)CO2)c(Cl)c1 40762542 XWMGEERNOXBKOI-CQSZACIVSA-N 292.165 4.512 0 1 CJAF N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(Cl)cc1 299854490 ZNYZYOQPSXVGPS-RTBURBONSA-N 293.797 4.835 0 1 CJAF CC(C)(C)[C@@H]1CCc2nc3cccc4c3c(c2CC1)CC4 587216004 XZASMBFPNFVLHF-AWEZNQCLSA-N 279.427 4.875 0 1 CJAF CC[C@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587523468 JBJUSMZVTUWLIS-XOBRGWDASA-N 298.426 4.870 0 1 CJAF Cc1cc(Cl)cc2c(C(=O)C(F)F)c(C(F)F)[nH]c12 587625019 YXNZRPKTDLYNMU-UHFFFAOYSA-N 293.647 4.515 0 1 CJAF Cc1ccc2nc(-c3ccco3)c(Cc3ccsc3)n2c1 199372297 CFZFCMGSNXOYCM-UHFFFAOYSA-N 294.379 4.555 0 3 CJAF C[C@@H](C(=O)O)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1 1854372 IVHRLHIWQXQHGQ-SECBINFHSA-N 295.165 4.849 0 1 CJAF Cc1nc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12 13216493 DXWQHDWBGAZUQA-UHFFFAOYSA-N 293.757 4.511 0 1 CJAF CN1C[C@H]2CCCC[C@@]2(Cc2ccc(Cl)c(Cl)c2)C1 72113680 CHWUQEOFMAPDHN-CZUORRHYSA-N 298.257 4.658 0 1 CJAF Cc1ccc2nc(-c3csc(-c4ccc(C)o4)n3)[nH]c2c1 587016767 NMFLMNVQMGXRFC-UHFFFAOYSA-N 295.367 4.563 0 1 CJAF CC(C)=C[C@H](C)CC=CCOc1ccc2ccc(=O)oc2c1 2356627982 CNHODYMYYJAOIR-OAHLLOKOSA-N 298.382 4.720 0 1 CJAF CC[C@H](CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778649 VTDPAWJRKGTFMY-TYILLQQXSA-N 276.464 4.948 0 1 CJAF in-vitro CC[C@@H](CCCC(C)=O)CCCc1ccc2c(c1)OCO2 169341318 IHNMEDLNLOJYOT-HNNXBMFYSA-N 290.403 4.524 0 1 CJAF Cc1cccc2nc(-c3ncsc3-c3ccccc3)[nH]c12 587027294 AOGWXEOOKCVGIH-UHFFFAOYSA-N 291.379 4.662 0 1 CJAF CC(C)Oc1ccccc1-c1cc2c3c(cccc3n1)CC2 587211407 FLENTSFVMLYPJE-UHFFFAOYSA-N 289.378 4.788 0 1 CJAF CCCCCc1ccc(Nc2nc(C)cs2)cc1 1772625100 UAPXPBDCYDEKEA-UHFFFAOYSA-N 260.406 4.928 0 1 CJAF CC[n+]1c(C=Cc2ccc(Cl)cc2)ccc2ccccc21 1857621629 GSRKAEWQWQHVFQ-UHFFFAOYSA-N 294.805 4.971 0 1 CJAF CCCC=CC[C@@H]1c2nc(=N)[nH]c3c2[C@H](CC3)C[C@H]1CCC 2356540309 SUDNLMFSQNLVOW-KFWWJZLASA-N 299.462 4.569 0 1 CJAF CC1=C[C@@H](c2c(C)cc(O)cc2O)[C@H](C(C)C)CC1 2356572751 MZONDUHUQYTIRC-LSDHHAIUSA-N 260.377 4.502 0 1 CJAF Cc1cc(CCCCCCCOc2ccccc2)on1 27867172 XARXXZGSUGPZTQ-UHFFFAOYSA-N 273.376 4.555 0 1 CJAF C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C[C@](C)(CC[C@@H]12)C3 96904457 CIGQQQTZOIDQQR-BOQPXBONSA-N 288.475 4.948 0 1 CJAF COc1cccc([C@@H](C)Cc2nc3cc(C)cc(C)c3[nH]2)c1 587931216 MTLFOXWTVXPNCU-ZDUSSCGKSA-N 294.398 4.535 0 1 CJAF c1ccc2c(c1)oc1c(-c3ccc4nccn4c3)cccc12 61930216 AVAUFDSLQBDSKG-UHFFFAOYSA-N 284.318 4.901 0 3 CJAF C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCCC4=C3C=C[C@@]21C 27657535 WGMXRDIAEWSIBD-XWSJACJDSA-N 270.416 4.540 0 1 CJAF c1ccc2cc(Nc3noc4ccccc34)ccc2c1 45288826 KQZPQVBDFIHPIN-UHFFFAOYSA-N 260.296 4.725 0 1 CJAF in-vivo Cc1ccc([C@H]2[C@@H](c3ccccc3)C[C@@H]3CC[C@@H]2N3C)cc1 101065858 PSPJUVHWZINCFD-WOZUAGRISA-N 291.438 4.729 0 1 CJAF CSc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586893315 XHWXPPINPFAPRG-PZOITXESSA-N 298.455 4.753 0 1 CJAF CC=C1C2=COC[C@@H]2CC(=O)[C@@H]1[C@]1(C)CCCC(C)(C)C1 2356567551 YUROPXDMNXQDNI-BOFPYLFWSA-N 288.431 4.659 0 1 CJAF Cc1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2 12970753 UJQXZVLPQFZFJK-CYBMUJFWSA-N 253.389 4.694 0 3 CJAF CNCC[C@@H](Oc1cccc2ccccc12)c1ccccc1 13588056 IUSCPVMMEKQANO-LJQANCHMSA-N 291.394 4.569 0 1 CJAF Clc1ccc(-c2nn(-c3ccccc3)c3c2CCC3)cc1 27705536 LAHNGPIIMDWGRL-UHFFFAOYSA-N 294.785 4.681 0 1 CJAF FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1Cl 169325670 BIWXFLAZRBTWMI-UHFFFAOYSA-N 296.679 4.902 0 1 CJAF Fc1ccc2c(c1)CC/C2=C/c1cccc2cnccc12 13535846 RNIVQRPDPOQWHP-UVTDQMKNSA-N 275.326 4.861 0 1 CJAF Cc1cc(C)c2c(=O)cc(-c3ccc(C)c(C)c3)oc2c1 14764748 BEWORMQXXHFGDT-UHFFFAOYSA-N 278.351 4.694 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3cnn(CC)c3)c(C)c2c1 587642537 MGUGEUJZAASNLR-LBPRGKRZSA-N 281.403 4.873 0 1 CJAF Cc1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2n1 587959881 XEYKQTBAYAMYFN-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF COc1ccc2c(c1)[C@@H]([C@@H](C)C(C)(C)C)N(C(C)C)CC2 962089512 KGRQVEIERFFYDD-RDTXWAMCSA-N 289.463 4.685 0 1 CJAF c1ccc(CCCC[C@@H]2COc3ccccc3C2)cc1 1772624957 ILAIWDDFVJARIL-KRWDZBQOSA-N 266.384 4.651 0 1 CJAF Cc1ccc(-c2nc3c4ccccc4ccc3n2C)cc1 27707996 RCOJYZKGRSQLQZ-UHFFFAOYSA-N 272.351 4.702 0 1 CJAF CCc1ccc(SC)c(C(=O)c2ccc(Cl)cc2)c1 28761736 FUVHDGRSCLHUPV-UHFFFAOYSA-N 290.815 4.855 0 1 CJAF CC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)OC 141665918 CYGVOXJONVUXQO-SOUVJXGZSA-N 256.430 4.818 0 1 CJAF Cc1cc(C)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1 586883527 KTOWFLDCCDJSRN-XLPNERPQSA-N 280.415 4.648 0 1 CJAF Clc1cccc(Cc2cnc3cccc4c3c2CC4)c1 587209255 LUTVHHTYDORWPW-UHFFFAOYSA-N 279.770 4.578 0 1 CJAF CCC[C@H](c1nc2c(Cl)c(Cl)cnc2[nH]1)C(C)C 587955403 OMMCDRCQWMJGNO-QMMMGPOBSA-N 286.206 4.804 0 1 CJAF C(=Cc1c[nH]c2ccccc12)c1ccc2ccccc2n1 1857622512 XBSNGDJJHAYDLC-UHFFFAOYSA-N 270.335 4.887 0 1 CJAF CC(C)c1ccc2c(c1)C=C1OC(=O)[C@]3(C)CCC[C@@]2(C)[C@@H]13 5733746 XZQMGTSVFBJVSX-MISYRCLQSA-N 296.410 4.785 0 1 CJAF Clc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1 6117464 NYIDPSGGLMYASF-MSOLQXFVSA-N 283.802 4.622 0 1 CJAF Cc1nc2cccc3c2c(c1[C@H](C)CC(C)C)CC3 587214091 OHYOPPZHFXPCTC-GFCCVEGCSA-N 253.389 4.791 0 1 CJAF CC1(C)CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587524181 KXSCUSITFGFQEC-HXUWFJFHSA-N 298.426 4.870 0 1 CJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(C)cc2[nH]1 587952576 UBQAFCMPBNGVAV-JDFRZJQESA-N 286.419 4.918 0 1 CJAF c1ccc(-c2cccc3c2[C@H](c2ccsc2)NCC3)cc1 962666785 LDMUGDIISNDITJ-IBGZPJMESA-N 291.419 4.650 0 1 CJAF CC(=O)CC/C=C(\C)CC/C=C(\CCC=C(C)C)C(=O)O 15121508 QIMVLWYRLMXOML-YIEXHYBTSA-N 292.419 4.840 0 1 CJAF C[C@@H](CC(C)(C)C)Oc1cccc2ccc(N(C)C)nc12 28383988 OSUREASDVPREQB-ZDUSSCGKSA-N 286.419 4.504 0 1 CJAF CCCCC/C(C)=C/Cc1oc(=O)c(C)c(O)c1CCC 29131029 MIXQIMNQZANDMA-ACCUITESSA-N 292.419 4.675 0 1 CJAF Brc1ccccc1Nc1ccc2ccccc2n1 35899220 GBXALMNLTOILKD-UHFFFAOYSA-N 299.171 4.741 0 1 CJAF c1ccc(-c2nc3cc4c5c(cccc5c3o2)CCO4)cc1 72110266 IPNWAQLNDHRWON-UHFFFAOYSA-N 287.318 4.583 0 1 CJAF Cc1ccc2nc(-c3ccccc3Br)ccc2c1 143722922 LIIKLHKZWMLBEP-UHFFFAOYSA-N 298.183 4.973 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(Br)c(C)c2[nH]1 586887674 HBUUNTGUKXWHNI-OTYXRUKQSA-N 293.208 4.537 0 1 CJAF CC[C@@H](C)c1ccc2[nH]c(C(C)C)c(-n3cccn3)c2c1 587643656 VTXKYROJLZUVQR-CYBMUJFWSA-N 281.403 4.991 0 1 CJAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3[C@](C)(CO)CCC[C@@]32C)[C@@H]1C 2356419827 FWRHLIVXPRUHSD-HFTJROMGSA-N 288.475 4.970 0 1 CJAF CCCCCc1ncc(-c2c[nH]c3ccccc23)o1 13310886 QWBQGSICTTZLHY-UHFFFAOYSA-N 254.333 4.556 0 1 CJAF CN(CCCCCc1ccccc1)CCc1ccccc1 13736054 VQMJJSGEAGSUQO-UHFFFAOYSA-N 281.443 4.574 0 1 CJAF CCc1cc(-c2csc(Nc3cccc(C)c3)n2)ccn1 45246013 OFLONNQNSLADQI-UHFFFAOYSA-N 295.411 4.820 0 1 CJAF O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO 62234395 KPBOLLJJMHIJPH-PQZOIKATSA-N 296.451 4.857 0 1 CJAF in-vitro Cn1cc(/C=C/c2ccc3ccccc3n2)c2ccccc21 72138395 XLZGHJMNOYAERU-ACCUITESSA-N 284.362 4.897 0 1 CJAF Clc1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586885730 NONOSGFUFZQKAX-UGSOOPFHSA-N 294.785 4.588 0 1 CJAF CC1=CC(=C[C@@H]2[C@H]3C[C@@H](CC4=CC[C@H](C)[C@H]43)C2(C)C)OC1=O 2356480956 XQQZPATVVVRDDN-NQTWQHAWSA-N 298.426 4.638 0 1 CJAF COc1ccc2c(CCCN3CCCC[C@@H]3C)cccc2c1 13678056 NALLHQNNQOJJSW-INIZCTEOSA-N 297.442 4.655 0 1 CJAF CC/C=C/C[C@@H](O)/C=C\C=C/CCCCCCCC(=O)O 32821781 KLLGGGQNRTVBSU-DYFVNHBFSA-N 294.435 4.631 0 1 CJAF COc1ccc(OC)c(/C=C/c2ccc(SC)cc2)c1 84703778 QGHWGMTYOWUALR-QPJJXVBHSA-N 286.396 4.596 0 1 CJAF C/C=C/c1ccc2oc(-c3ccc(O)cc3)cc2c1 95563210 OAMUEWCGJSSPRS-NSCUHMNNSA-N 250.297 4.839 0 1 CJAF in-vitro c1ccc(C[C@H]2CC(c3ccc4ccccc4c3)=NO2)cc1 95582211 WDGWULAODUCZPZ-IBGZPJMESA-N 287.362 4.576 0 1 CJAF CC/C=C/C[C@@H](O)/C=C/C=C/CCCCCCCC(=O)O 146963866 KLLGGGQNRTVBSU-CSJCGYGCSA-N 294.435 4.631 0 1 CJAF CCCOc1cccc(Cc2nc3ccc(C)c(C)c3[nH]2)c1 587778807 QGKSJYWGDLTUPQ-UHFFFAOYSA-N 294.398 4.559 0 1 CJAF CC1(C)C[C@@H]1[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962665704 JGQBHZNTKVBBQN-FPOVZHCZSA-N 291.438 4.761 0 1 CJAF CC(C)=CCc1cc(CC=Cc2ccccc2)c(O)cc1O 2356375132 RCSFMPXDKAMTJI-UHFFFAOYSA-N 294.394 4.862 0 1 CJAF CC(C)=CCCC(C)=CCOc1ccc(C=CCO)cc1 2356773853 KIMQCOSUCMGDNS-UHFFFAOYSA-N 286.415 4.764 0 1 CJAF CN(C)C[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc2cc(F)ccc2c1 3994080 DTPZQRWLIAELHU-RKOGWWSCSA-N 297.417 4.670 0 1 CJAF Fc1ccc2c(c1)CC/C2=C\c1ccnc2ccccc12 13610861 AUUSWOKRVZVKTK-ACCUITESSA-N 275.326 4.861 0 1 CJAF CC(C)(C)c1ccc(CNc2ncnc3ccccc23)cc1 28950615 VHKCWIYXEOJCHH-UHFFFAOYSA-N 291.398 4.539 0 1 CJAF CCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2 64540712 KBBSAAQAJDSCGH-UHFFFAOYSA-N 298.430 4.724 0 1 CJAF in-vivo c1ccc(C[C@@H]2CC(c3cccc4ccccc34)=NO2)cc1 95585325 DWCIROGGKBUHTA-QGZVFWFLSA-N 287.362 4.576 0 1 CJAF CCC1=C[C@H]2Cc3nc4cccc(Cl)c4c(N)c3[C@H](C1)C2 100869881 CCZAEYNRTVFBFH-VXGBXAGGSA-N 298.817 4.857 0 1 CJAF CCCSc1ncccc1C(=O)c1coc2ccccc12 587280957 KTCHVOHGHNFLMB-UHFFFAOYSA-N 297.379 4.561 0 1 CJAF C[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587532410 QNTVIQFBAYPPSN-GOSISDBHSA-N 298.407 4.508 0 1 CJAF O=C(O)/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1 957619754 ZPPWUWPAWATRHB-VOTSOKGWSA-N 298.285 4.532 0 1 CJAF CCCC=CC[C@@H]1c2nc(=N)[nH]c3c2[C@@H](CC3)C[C@@H]1CCC 2356540310 SUDNLMFSQNLVOW-KKUMJFAQSA-N 299.462 4.569 0 1 CJAF CC1(C)CCC[C@]2(C)[C@H]3CCC(=CC(=O)O)CC3=CC[C@H]12 2356545219 HHZXUCYNPCWYJI-FRQCXROJSA-N 288.431 4.960 0 1 CJAF CN1[C@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1 45319334 KTRZGLCVCAVBHT-NHCUHLMSSA-N 293.454 4.715 0 1 CJAF COc1ccc(C/C=C/c2c(C)cccc2C)cc1OC 45393230 KSENBEBFBQDRQM-UXBLZVDNSA-N 282.383 4.577 0 1 CJAF c1ccc2c(c1)[nH]c1cnc(NCC3CCCCC3)cc12 66074576 GOHWRGVOLLAMEZ-UHFFFAOYSA-N 279.387 4.708 0 1 CJAF Fc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1 587088282 VXKZHDUXKXOGSZ-UHFFFAOYSA-N 285.709 4.504 0 1 CJAF Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(F)cc2)c1 1857653960 PNOBHQPXGVMFHB-YRNVUSSQSA-N 298.357 4.876 0 1 CJAF CN1[C@H]2CC[C@@H]1[C@@H](/C=C\Cl)[C@@H](c1ccc(Cl)cc1)C2 13742493 TUWFHUVJRFWFJU-ZACVYEMVSA-N 296.241 4.659 0 1 CJAF C/C(=C\COc1ccc2ccc(=O)oc2c1)C/C=C/C(C)C 28714321 KAYCKFWCZGZEHA-WEPZFIBGSA-N 298.382 4.720 0 1 CJAF in-vivo CCCCC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCC(=O)O 34961772 OZPPQSOXVISEGQ-JCHFTDRYSA-N 294.435 4.872 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@@]21CO 238772166 UCTAUTWVETXTPX-AZUAARDMSA-N 286.459 4.813 0 1 CJAF CCC1=CN(CC)/C(=C/C=C2/C=Nc3ccccc32)C=C1 334159103 UIBCKKGCCMWYMA-OGLSOCIUSA-N 276.383 4.855 0 1 CJAF CC(C)(C)c1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587064568 DEURYKJJZZFYJD-UHFFFAOYSA-N 285.778 4.576 0 1 CJAF CC(C)[C@@H]1CCc2nc3cccc4c3c(c2[C@H]1C)CC4 587215915 WRURBPZKZBCBSM-JSGCOSHPSA-N 265.400 4.655 0 1 CJAF CCCCCCN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1 13833049 YXYDXPGFJJVNGD-APWZRJJASA-N 289.463 4.572 0 1 CJAF CCC[C@@H](CCC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042471 KHMQKUPBKNZCAL-QZWWFDLISA-N 280.452 4.961 0 1 CJAF Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@H]2c2ccccc2)N3C)cc1 100812560 YJWQTICONBXOHT-TUFLPTIASA-N 291.438 4.729 0 1 CJAF Oc1ccc(C(=C2C[C@H]3CC[C@H]2C3)c2ccc(O)cc2)cc1 101199500 WWSYOXDHGUCPHK-BBRMVZONSA-N 292.378 4.720 0 1 CJAF CN1Cc2c(cn3c2ccc2ccccc23)-c2ccccc21 299830275 IFNCZXWVUDCFKU-UHFFFAOYSA-N 284.362 4.709 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccccc2[nH]1 586904354 SQTGYZCNNSQFTR-UHFFFAOYSA-N 262.312 4.539 0 1 CJAF CC(C)C[C@@H]1CCCc2nc3cccc4c3c(c21)CC4 587214621 CHNFKRYYHGSCPI-AWEZNQCLSA-N 265.400 4.799 0 1 CJAF c1ccc([C@H]2CCc3c(nc4cccc5c4c3CC5)C2)cc1 587215217 JPSAXZDBYGDDJO-INIZCTEOSA-N 285.390 4.606 0 1 CJAF CCC(CC)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522585 JCSNKPGOKQRHBY-LJQANCHMSA-N 286.415 4.726 0 1 CJAF CCCc1c(C)nn(-c2ccccc2)c1-c1ccccc1 25984124 PZRWFNQDRSJABF-UHFFFAOYSA-N 276.383 4.800 0 1 CJAF CC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C 95607543 DFHJAXSWKTWVHE-HKBOAZHASA-N 291.438 4.776 0 1 CJAF Cc1cc(C)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc2c1 587152119 KNVCFSQUQFEJHC-QWHCGFSZSA-N 298.336 4.729 0 1 CJAF CCc1c(-c2ccccn2)[nH]c2c(C)cc(Cl)cc12 587626204 DRYUYJHJLYCJKI-UHFFFAOYSA-N 270.763 4.754 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2ccc(F)c(F)c2[nH]1 587967739 MALXRAYNUATJRF-PKNBQFBNSA-N 276.330 4.991 0 1 CJAF [O]C(=C1C=CN(Cc2ccc(F)cc2)C=C1)c1ccccc1 2356874766 GNFOWGUKRYNWAX-UHFFFAOYSA-N 292.333 4.511 0 1 CJAF CCCCCc1ccc(C(=O)Nc2ccccc2)cc1 45364934 HMQTUQATRFGYIZ-UHFFFAOYSA-N 267.372 4.672 0 1 CJAF CN1[C@H]2CC[C@H]1[C@@H](/C=C\Cl)[C@@H](c1ccc(Cl)cc1)C2 169342320 TUWFHUVJRFWFJU-KTILCMFKSA-N 296.241 4.659 0 1 CJAF Clc1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586885728 NONOSGFUFZQKAX-SCLBCKFNSA-N 294.785 4.588 0 1 CJAF CC[C@@]1(C)C[C@H]1c1nc2cc3ccccc3cc2[nH]1 586886548 CLSZTPBEMRKQRI-GUYCJALGSA-N 250.345 4.620 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1N1CCC[C@H](C)C1 587631991 ORAREUPOTMZHDD-VIFPVBQESA-N 280.774 4.505 0 1 CJAF Cc1[nH]c2cc(F)ccc2c1Cc1ccc(Cl)cc1 587633774 LQLJXZCPXYFXSK-UHFFFAOYSA-N 273.738 4.860 0 1 CJAF COCC1(c2nc(-c3cccc(Cl)c3)cs2)CCC1 587920068 CLWUALGHUFVHCF-UHFFFAOYSA-N 293.819 4.532 0 1 CJAF C[C@]12CCC[C@H]1[C@@H]1CC=C3CC(=O)CC[C@]3(C)[C@H]1CC2 2356321267 BTWXCZBMTLSXQW-FKSLSLAPSA-N 272.432 4.908 0 1 CJAF CCCCCC=CC=C[C@H](O)CC=CCCCCC(=O)O 2356434917 JIYAONITMKZUHD-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF CC(C)c1ccc2c(c1)C=C[C@H]1C(C)(C)[C@H](O)CC[C@@]21C 2356791446 IOUGERSJRVSYAI-NSHGMRRFSA-N 284.443 4.892 0 1 CJAF c1ccc2nc(-c3nccc4c3[nH]c3ccccc34)ccc2c1 14684929 QZTXCUFGXRTGNX-UHFFFAOYSA-N 295.345 4.931 0 1 CJAF Fc1cccc([C@H]2Cc3[nH]c4ccccc4c3S2)c1 42920137 WYILUCSDNDJDFG-OAHLLOKOSA-N 269.344 4.697 0 1 CJAF O=Cc1c(O)ccc2cc(-c3cncc4ccccc34)ccc12 169699694 XVGXYXVZUZYVGW-UHFFFAOYSA-N 299.329 4.573 0 1 CJAF Clc1ccccc1CCc1nc2cccc(Cl)c2[nH]1 587059541 RUWRGIVNVFVWJD-UHFFFAOYSA-N 291.181 4.655 0 1 CJAF Cc1ccccc1/C=C/CN(C)Cc1coc2ccccc12 1772589262 CLABZUFPAICGDT-JXMROGBWSA-N 291.394 4.886 0 1 CJAF CC=Cc1ccc2oc(-c3ccc(O)cc3OC)cc2c1 2356473646 LYELQAFKYBUWAN-UHFFFAOYSA-N 280.323 4.847 0 1 CJAF CC(=O)O[C@@]1([C@@H](C)CCC=C(C)C)CC=C(C)CC1 2356538852 SSZKEZJCEMSICL-RDJZCZTQSA-N 264.409 4.801 0 1 CJAF CC[C@H](C)N(C(=O)Nc1ccc(C)cc1C)[C@H](C)CC 26391706 RXHMMZUNGFNBMA-GASCZTMLSA-N 276.424 4.734 0 1 CJAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@]43C)[C@H]1CCC2=O 82130999 YJDYCULVYZDESB-GJWPJNNNSA-N 274.448 4.988 0 1 CJAF CCCC1(CCC)C2C[C@@H]3C[C@@H](C2)CC1(N(C)C)C3 103027731 CUBYAAOMDVYTFZ-WMTDPASSSA-N 263.469 4.713 0 1 CJAF CCn1c(-c2ccc(OC)cc2)c(C)c2ccccc21 103229027 MFCBXIIKFQDJPE-UHFFFAOYSA-N 265.356 4.645 0 1 CJAF Fc1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2c1 587084726 FRYSKVZZZOOJSX-UHFFFAOYSA-N 297.720 4.571 0 1 CJAF Cc1nc2c(C)ccc3c2c(c1C1CC1)-c1ccccc1C3=O 587099607 OPLLAEVWVJBDQG-UHFFFAOYSA-N 299.373 4.940 0 1 CJAF CCO[C@H](C)c1ccc(-c2[nH]c3cccc(F)c3c2N)cc1 587636325 WDSRDDWSUOIMEK-LLVKDONJSA-N 298.361 4.654 0 1 CJAF Cc1nccc2[nH]c(Cc3cccc(-c4ccccc4)c3)nc12 587960853 GAJUABDWAWTWMZ-UHFFFAOYSA-N 299.377 4.524 0 1 CJAF CCCC=C(CC)C(=O)OC[C@H](CC)CCCC 2356632748 QSJFUJOBLOPMJZ-CQSZACIVSA-N 254.414 4.883 0 1 CJAF Cc1cc(-c2ccc(Cl)cc2)c2cnn(C(C)C)c2n1 2633316 UBKZBRHVUBHSAZ-UHFFFAOYSA-N 285.778 4.641 0 3 CJAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CC[C@@H](O)[C@]21C 199574602 QRTDTYAOOXXZON-NLWGTHIKSA-N 286.459 4.811 0 1 CJAF Fc1ccccc1/C=C/c1cc2c3c(cccc3n1)CC2 587212421 IVYDSGKZRKAILM-ZHACJKMWSA-N 275.326 4.643 0 1 CJAF CCCC/C=C/[C@H](NC(=O)c1ccccc1)c1ccccc1 5977937 ZAYOCMDTYQMKTE-SKTWIKFTSA-N 293.410 4.904 0 1 CJAF c1ccc(-c2cc3n(c2-c2ccccc2)CCC3)cc1 13835360 AXOJZLBQPIRCQB-UHFFFAOYSA-N 259.352 4.768 0 1 CJAF C[C@H](N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1 66165798 XAXLSVQFDZVYNG-JTQLQIEISA-N 272.219 4.543 0 1 CJAF NC(=O)N1c2ccccc2C=Cc2c1ccc1ccccc21 103231509 HNOWBOJYKLWIJN-UHFFFAOYSA-N 286.334 4.540 0 1 CJAF Cc1cc(C)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc2c1 587161097 JVOJSBMVLACOBC-CABCVRRESA-N 280.346 4.590 0 1 CJAF CC(C)[C@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587208040 QKYRNLJNCQLAOO-OAHLLOKOSA-N 299.373 4.742 0 1 CJAF Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cc(F)ccc12 587634410 XVEVGWDUKOJCJC-UHFFFAOYSA-N 291.272 4.884 0 1 CJAF CCCOc1ccc2cc(-c3cccnc3)ccc2c1 13674456 LMPWSYMOTVYTDF-UHFFFAOYSA-N 263.340 4.691 0 1 CJAF COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778754 MNCVNIHMEDMSII-KSSFIOAISA-N 262.437 4.966 0 1 CJAF in-vitro Cc1ccc([C@@H]2Nc3ccccc3N=C3CCCC(O)=C32)o1 103940074 LOCZJPDPYNSROC-SFHVURJKSA-N 294.354 4.823 0 1 CJAF Cc1ccccc1[C@H]1C[C@H]1c1cc2c3c(cccc3n1)CC2 587214120 OWCYYZADWHQNBG-QZTJIDSGSA-N 285.390 4.913 0 1 CJAF O=C(Cc1ccccc1F)c1coc2ccc(Cl)cc12 587277850 GAYUQPCATILPQW-UHFFFAOYSA-N 288.705 4.651 0 1 CJAF CCOC(=O)[C@@H](F)c1[nH]c2ccc([C@H](C)CC)cc2c1C 587641470 JFAQCZMAXABDDD-BMIGLBTASA-N 291.366 4.564 0 1 CJAF C(=C1CCC1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587965923 ZZXSHYIQJXMLNV-UHFFFAOYSA-N 290.366 4.709 0 1 CJAF O=C(O)CCCCCCc1ccc(Cc2ccccc2)cc1 13726538 SOZOISFSFXWBDP-UHFFFAOYSA-N 296.410 4.855 0 1 CJAF CN(C)Cc1ccccc1Cc1ccc(Cl)c(Cl)c1 40430722 RVVDMQMBQDIWKD-UHFFFAOYSA-N 294.225 4.646 0 1 CJAF COc1ccc2cc([C@@H](C)CCN3CCCCC3)ccc2c1 45365587 APTONOMDAVOMLI-INIZCTEOSA-N 297.442 4.828 0 1 CJAF Cc1[nH]c2ccccc2c1/C=C/c1cnc2ccccc2n1 72136855 OOQGHRXGNJBVBV-ZHACJKMWSA-N 285.350 4.590 0 1 CJAF CC(=O)CC/C=C(\C)CCC(=O)[C@]1(C)CC[C@H]1C(C)C 140385325 IGJMOONLKHMHNY-AFMAJOOXSA-N 278.436 4.724 0 1 CJAF Cc1ccnc(-c2c(C)[nH]c3ccc(F)c(Cl)c23)c1 587631664 GQCCCBNZKARXJX-UHFFFAOYSA-N 274.726 4.639 0 1 CJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccccc2[nH]1 587951538 NTZOUNWMKNRZMX-ZDUSSCGKSA-N 288.350 4.856 0 1 CJAF CCc1cccc(Nc2nccc(-c3cccs3)n2)c1 26655534 YBBYQNBYUWBSAC-UHFFFAOYSA-N 281.384 4.511 0 1 CJAF CCc1ccc(OC)c(-c2cc3c4c(cccc4n2)CC3)c1 587214580 SKWRIRYHJSMPLG-UHFFFAOYSA-N 289.378 4.571 0 1 CJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(C)cc2[nH]1 587952575 UBQAFCMPBNGVAV-IFIJOSMWSA-N 286.419 4.918 0 1 CJAF CCCC=C[C@@H](CC)C[C@H]1C=C(CC)C(=CC(=O)OC)O1 2356780395 VEFWVOKQOAMEEI-ZBFHGGJFSA-N 292.419 4.551 0 1 CJAF Cc1ccc([C@@H]2Cc3[nH]c4ccccc4c3S2)cc1 43079777 AMZKXNATACXMRX-INIZCTEOSA-N 265.381 4.866 0 1 CJAF Clc1ccc2c(c1)C=C(/C=C/c1ccccc1)CO2 64499453 ROQGANQKMVOKKY-VOTSOKGWSA-N 268.743 4.829 0 1 CJAF CCc1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1 73293518 MBMNNLJIFDXRKQ-UHFFFAOYSA-N 290.790 4.798 0 1 CJAF Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2=O 208056778 HFCLCCGHBSBOEP-GOSISDBHSA-N 290.403 4.559 0 1 CJAF Clc1cccc(-c2csc(-c3cccnc3)n2)c1 587920894 QDLGEZXQRXCRSG-UHFFFAOYSA-N 272.760 4.526 0 1 CJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C=CCC(C)(C)[C@H]1CC2=O 2356439548 UUMQFSDKOLOWTH-UYAOXDASSA-N 298.426 4.962 0 1 CJAF CC1=NC(=Cc2ccc(OCc3ccccc3)cc2)C(O)=C1 2356816974 DGCSKDCCSCWEHX-UHFFFAOYSA-N 291.350 4.523 0 1 CJAF Cc1ccc([C@H]2CC(c3ccco3)=NN2c2ccccc2)o1 6488292 AHLDCNGCJRJYNI-MRXNPFEDSA-N 292.338 4.537 0 1 CJAF C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 13756301 SNJUIXSSEIVANC-XAHOFGLVSA-N 288.475 4.946 0 1 CJAF c1ccc(-c2cc(-c3ccncc3)c(-c3ccncc3)[nH]2)cc1 26637678 JAFCYBMYWOYISM-UHFFFAOYSA-N 297.361 4.806 0 1 CJAF CCCCCCC(=O)Nc1cc(-c2ccccc2)ccc1O 1857618365 SHBJDJWQEJVFJX-UHFFFAOYSA-N 297.398 4.968 0 1 CJAF c1ccc(-c2cc(-c3ccccc3)n3c2CCC3)cc1 13835361 ACTKECOOJAVUPF-UHFFFAOYSA-N 259.352 4.768 0 1 CJAF CC(C)=CCC/C(C)=C/Cc1cc(=O)c2ccccc2[nH]1 15120642 LLYPOIMZOFLFCO-RVDMUPIBSA-N 281.399 4.763 0 1 CJAF CCC[C@@H](CC)C[C@@H](C)Cc1cc(CC)c(CC(=O)O)o1 15257497 GJHOJUCNLYBQEQ-ZIAGYGMSSA-N 294.435 4.864 0 1 CJAF Cc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1C 586886031 YYRSOKXGZOOLGR-XMDUPGNXSA-N 280.415 4.648 0 1 CJAF CCCCCC=CCC=CCCC=CC[C@@H](O)[C@H](C)N 2356788728 CJPAHDXHCYFKCY-ZWKOTPCHSA-N 279.468 4.504 0 1 CJAF CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)OC[C@@H]12 2356791551 IRRQWUGRWFZORI-ZRGWGRIASA-N 288.431 4.659 0 1 CJAF CC(=O)O[C@](C)(CCC=C(C)C)[C@H]1CC=C(C)CC1 3171701 RQYNNIWGGJJGDH-DLBZAZTESA-N 264.409 4.801 0 1 CJAF biogenic,in-vitro Clc1ccc(/C(=C/c2ccccc2)Cn2ccnc2)cc1 13002751 QSZMMFOIEFHWQT-SFQUDFHCSA-N 294.785 4.777 0 1 CJAF C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(OC)cc1)O2 39023770 VIIMZQYLSFKCBR-YPYBPIMSSA-N 280.367 4.966 0 1 CJAF CN1[C@H]2C=C(c3ccccc3-c3ccccc3)C[C@H]1CC2 101060067 QBMUMECEHYHKPP-QZTJIDSGSA-N 275.395 4.604 0 1 CJAF CCOCCCCOc1ccc(Oc2ccccc2)cc1 103184547 MYGACSZYYWNDMZ-UHFFFAOYSA-N 286.371 4.674 0 1 CJAF CC/C=C\C/C=C\C[C@H](O)CCCCCCCCC(=O)O 147569813 WPPBDPYWQAWPCV-HGHUGAROSA-N 296.451 4.855 0 1 CJAF Clc1ccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)cc1 587071007 ZKXLOSLACWHWKY-UHFFFAOYSA-N 298.560 4.585 0 1 CJAF FC(F)Oc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587210680 VOWUHNCNUHQXFO-UHFFFAOYSA-N 297.304 4.602 0 1 CJAF CC(C)[C@H]1CC[C@@H](C)c2c1nc1cccc3c1c2CC3 587214323 RVWFPAIQZVXWPF-TZMCWYRMSA-N 265.400 4.970 0 1 CJAF c1ccc(SCc2cc3c4c(cccc4n2)CC3)cc1 587216454 BRWVFELKXHAAEN-UHFFFAOYSA-N 277.392 4.626 0 1 CJAF CCC(=O)c1c(C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624915 WFLPZKWEOOOHPA-UHFFFAOYSA-N 289.684 4.741 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3cnn(C)c3C)c(C)c2c1 587642834 PCWCLJWPEUXKIF-NSHDSACASA-N 281.403 4.699 0 1 CJAF COc1ccc2[nH]c3c(-c4ccc(F)cc4)nccc3c2c1 1772593271 AQWAZPMZAHDMOY-UHFFFAOYSA-N 292.313 4.531 0 1 CJAF CCCCCc1nsc2nc3ccc(C)cc3c(O)c12 1857585536 DXKYPLWRPMDJAI-UHFFFAOYSA-N 286.400 4.591 0 1 CJAF CO[C@]1(C)CC[C@@H]2[C@H](C2(C)C)[C@@]2(C)[C@H]1CCC2(C)C 2356715817 SIYXIZIOUDDVEK-KGZKIYMESA-N 264.453 4.900 0 1 CJAF O=C(O)c1ccc(NCCCCCCc2ccccc2)cc1 29203883 VBHJCGUIFXZOHA-UHFFFAOYSA-N 297.398 4.600 0 1 CJAF CC(C)(C)c1cc(/C=C/c2ccc(O)cc2)ccc1O 66259727 BLTATZRBGYKOEZ-SNAWJCMRSA-N 268.356 4.566 0 1 CJAF CC1(C)C=C[C@](c2ccccc2)(c2ccc(Cl)cc2)O1 169344281 LWRLCDZIFGXXSW-SFHVURJKSA-N 284.786 4.949 0 1 CJAF CCCCCC(=O)CC/C=C/CCCCCC(=O)OC 238777819 NZSBFFFHWFPTKA-SOFGYWHQSA-N 282.424 4.596 0 1 CJAF Clc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1Cl 586904839 CDCPFSZUOIDRCP-UHFFFAOYSA-N 293.153 4.618 0 1 CJAF CCCCC[C@@H](C(C)=O)c1cc2c3c(cccc3n1)CC2 587213764 LAGOYCSXZMWNOC-INIZCTEOSA-N 281.399 4.586 0 1 CJAF CCCc1[nH]c2cccc(F)c2c1NC(=O)OC(C)(C)C 587635083 GPKBWUPRHWQBAD-UHFFFAOYSA-N 292.354 4.607 0 1 CJAF Cc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1C 587951903 VAYKEXHJLAYQOJ-UHFFFAOYSA-N 292.382 4.778 0 1 CJAF CC1=C[C@H](C)C[C@H]([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)C1 963099502 HOHMLVDRYBGDSM-RPXPFHRZSA-N 299.433 4.880 0 1 CJAF c1ccc(-c2cc(-c3cc(-c4ccccc4)on3)on2)cc1 2356284100 NQKMVCQBCHLRMH-UHFFFAOYSA-N 288.306 4.664 0 1 CJAF Clc1ccc2c(c1Cl)CN(Cc1ccccc1)CC2 27863222 ZWSBBKIKBMYVBJ-UHFFFAOYSA-N 292.209 4.552 0 1 CJAF C[C@@]12CCCc3coc(c31)C(=O)c1cc3ccccc3cc12 49802844 OGCUHWUZNVTRNC-FQEVSTJZSA-N 288.346 4.620 0 1 CJAF CC[C@@H](CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778646 VTDPAWJRKGTFMY-NJSLBKSFSA-N 276.464 4.948 0 1 CJAF in-vitro C[C@@H](c1ccc(-c2cccc3ccccc23)nc1)n1ccnc1 96282884 ZSGQKBWJAXFBSD-HNNXBMFYSA-N 299.377 4.708 0 1 CJAF Cc1cc(O)cc2c1N[C@@](C)(CCCC(C)C)CC2 299854651 AIEHBTHTPYRZCQ-KRWDZBQOSA-N 261.409 4.644 0 1 CJAF Fc1ccc(-c2cnc3cc(-c4cccs4)ccn23)cc1 299865807 UOOMGOBZWCTDAH-UHFFFAOYSA-N 294.354 4.869 0 1 CJAF Cc1cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2cc1C 587079212 BHJZLZDKTVCZMA-INIZCTEOSA-N 298.773 4.509 0 1 CJAF CC(C)(C)[C@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524867 NWLUUHQPQFTTER-XLIONFOSSA-N 298.426 4.726 0 1 CJAF CC(C)=CCC[C@@]1(C)CCc2c(ccc3ccc(=O)oc23)O1 2356590450 NTYNGSCQJOVNOH-IBGZPJMESA-N 298.382 4.623 0 1 CJAF CCCc1cc(-c2cc3ccc(O)cc3s2)ccc1O 13472834 DAYMYZZIEYQKPM-UHFFFAOYSA-N 284.380 4.932 0 1 CJAF CC(C)c1noc(-c2ccc(F)cc2)c1-c1ccncc1 35271652 AAQCZWGHNUPNMG-UHFFFAOYSA-N 282.318 4.666 0 1 CJAF C[C@H]1C[C@@H]1/C=C/C=C/CC/C=C/C=C/[C@@H]1CC=CC(=O)O1 202303692 DUZRSWWIBKKPQI-TXOHDOJXSA-N 284.399 4.519 0 1 CJAF Cc1cc(C)c2[nH]c(CSCc3ccsc3)nc2c1 587024984 DHTNDVQZOHWIMM-UHFFFAOYSA-N 288.441 4.675 0 1 CJAF C[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C)C1 587525394 PAXZPQPDSUJURH-ARGWCVDVSA-N 298.426 4.726 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(-c3cn(C)nc3C)c(C)c2c1 587642830 OZQUUNBEDCJVTJ-NSHDSACASA-N 281.403 4.699 0 1 CJAF O=C(O)c1cccc2c1Nc1ccccc1C21CCCCC1 621477547 AZCIMXBURIPUCD-UHFFFAOYSA-N 293.366 4.692 0 1 CJAF CCCC[C@@H]1NC=Nc2c1ccc1c2[nH]c2ccccc21 5499252 DYPCXFPTTAYIOF-HNNXBMFYSA-N 277.371 4.815 0 1 CJAF CC1(C)CCCN(CC[C@@H]2CCCc3ccccc32)C1 13781276 UPQCKNVIHKQMIZ-KRWDZBQOSA-N 271.448 4.619 0 1 CJAF C1=C[C@@H](N(c2ccccc2)[C@H]2C=CCCC2)CCC1 17188447 OLUMBIYSBOFFQV-HDICACEKSA-N 253.389 4.710 0 1 CJAF Clc1cccc(-c2[nH]ccc3c4ccccc4nc2-3)c1 101180776 HSVBGZGEQCSSBV-UHFFFAOYSA-N 278.742 4.988 0 1 CJAF Clc1ccc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)cc1 142887238 QUIRONDVVYGFLK-UHFFFAOYSA-N 298.560 4.585 0 1 CJAF CC(C)=CCC[C@H](C)CCOC(=O)CCc1ccccc1 299828207 HBISZDDJJBUBOY-KRWDZBQOSA-N 288.431 4.935 0 1 CJAF CCN1c2ccccc2CCc2ccc(Cl)cc21 473127302 VPNZSTJVDVEKEF-UHFFFAOYSA-N 257.764 4.597 0 1 CJAF Cc1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c1 587084824 IRDXDMPTGLJQOP-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF Cc1ccc2[nH]c(C)c(C(=O)CSc3ccccc3)c2c1 1772655066 CEEUBMNCQIAJGZ-UHFFFAOYSA-N 295.407 4.760 0 1 CJAF CC[C@H](O)C=CC=CCC=CCCCCCCCC(=O)O 2356618183 ILSZLGCGBGSHFR-KRWDZBQOSA-N 294.435 4.631 0 1 CJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](C=C[C@H]12)[C@](C)(O)C3 238776639 ZXSKXZSTACCICB-HFJXXIIPSA-N 288.475 4.946 0 1 CJAF Clc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1 587058949 JVKBVPARLBFSKZ-UHFFFAOYSA-N 291.181 4.655 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](CCC)(C(C)C)CC2=O 587477997 ALFSRLLBFAWPAR-GOSISDBHSA-N 290.403 4.505 0 1 CJAF Cc1sc2c(c1C)CCN[C@H]2CC[C@H]1C[C@H]2CC[C@H]1C2 963019682 IFBDCJQHHZZJAW-JKQORVJESA-N 289.488 4.768 0 1 CJAF CCCCCC=CCCC(=O)CCCCCC(=O)OC 2356518823 DPZOULRIJPPYGZ-UHFFFAOYSA-N 282.424 4.596 0 1 CJAF CCCCCC[C@@H](O)/C=C/C=C/CCCCCCC(=O)O 14494536 XTLVZNQEJRQDTP-FSQPMHOZSA-N 296.451 4.855 0 1 CJAF endogenous,in-man CCCCc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 39129490 SAHZJFWKQFCXHQ-UHFFFAOYSA-N 294.350 4.508 0 1 CJAF O=NCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1 169694435 OLGIPHPPQCDVAE-UHFFFAOYSA-N 292.338 4.708 0 1 CJAF Cc1ccc(-c2cnc3cc(-c4ccco4)ccn23)cc1 299867144 XKIABFCJBOWNGP-UHFFFAOYSA-N 274.323 4.570 0 1 CJAF Cc1c(-c2ccccn2)[nH]c2c(C)cc(Cl)cc12 587627491 YJBQFHQMTPYWQR-UHFFFAOYSA-N 256.736 4.500 0 1 CJAF CC[C@@H](C)c1nc(-c2cccc(Cl)c2)cs1 587920896 QFHQPGPAFWNNFH-SECBINFHSA-N 251.782 4.977 0 1 CJAF CC1=C2[C@H](O)C[C@]2(C)[C@@H]2C[C@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C 2356408638 LJXJCZTVOVJGOW-OQTPBVATSA-N 288.475 4.946 0 1 CJAF CCCCC/C=C\c1cc2c3c(cccc3n1)CC2 587213467 IQDIBRKJTFXGKY-TWGQIWQCSA-N 251.373 4.927 0 1 CJAF c1ccc(Cn2c(-c3ccccc3)cc3c2CCC3)cc1 1772623367 QNUMCSBSFNMQLQ-UHFFFAOYSA-N 273.379 4.692 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H](O)CCO[C@@]3(C)CC[C@H]12 2356403462 JWVXQLHHAALCNH-VYDRJQSISA-N 294.479 4.549 0 1 CJAF CCCCCCN=c1ccn(CCCCCC)cc1 26172606 QRIJQOPXTHYEPH-UHFFFAOYSA-N 262.441 4.549 0 1 CJAF COc1ccc2c(c1)O[C@@](C)(CCC=C(C)C)C=C2 27548227 ILUXDLXBGSJDOL-KRWDZBQOSA-N 258.361 4.606 0 1 CJAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12 45390113 ZAKWVBZLRDHTMB-MVWRLGRASA-N 286.415 4.647 0 1 CJAF C[C@@H](N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1 66165800 XAXLSVQFDZVYNG-SNVBAGLBSA-N 272.219 4.543 0 1 CJAF CCCCC/C=C/C=C/C=C/c1cccc(O)c1C=O 147509436 JMOKXLJDGUTMFF-RWAOKGLLSA-N 270.372 4.911 0 1 CJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1 587160285 ACBSFYASXVWYPH-CHWSQXEVSA-N 286.737 4.627 0 1 CJAF C[C@@H](CC1=Cc2ccccc2OC1)c1ccccc1 1772572092 LAPWETRGNOCDMR-AWEZNQCLSA-N 250.341 4.656 0 1 CJAF CC1=C(C(=O)O)CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12 13299306 AVELPKSDGFIWLJ-PXNSSMCTSA-N 298.426 4.825 0 1 CJAF in-vitro C(=C/[C@H]1CCCN(C2CCCCC2)C1)\c1ccccc1 29328556 UWNYFNPDMLMEHC-KAUXGEHWSA-N 269.432 4.745 0 1 CJAF c1ccc([C@H]2CN3CCCCC[C@@H]3c3ccccc32)cc1 36271779 WHSGDLAYIFWZTF-WOJBJXKFSA-N 277.411 4.749 0 1 CJAF CC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1 40979620 KLKPPBLZHPPOIH-SFHVURJKSA-N 280.346 4.689 0 1 CJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1 587160288 ACBSFYASXVWYPH-STQMWFEESA-N 286.737 4.627 0 1 CJAF CCO[C@@H](C)c1ccc(-c2[nH]c3cccc(F)c3c2N)cc1 587636326 WDSRDDWSUOIMEK-NSHDSACASA-N 298.361 4.654 0 1 CJAF C[C@@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O 1857536543 NINLAYUXSUKKHW-BGJMDTOESA-N 270.416 4.684 0 1 CJAF Cc1cc(F)c2[nH]c(/C=C\c3ccc(C)c(F)c3)nc2c1 587146442 MFENZZJEYNBBJB-WAYWQWQTSA-N 284.309 4.628 0 1 CJAF O=C(CC1CCCC1)c1coc2ccc(Cl)cc12 587275771 FUCAIHOHXOBSDM-UHFFFAOYSA-N 262.736 4.849 0 1 CJAF c1cc2c3c(cc(-c4cc5c(s4)CCCC5)nc3c1)CC2 587361706 ZKURFSPVTQMFJF-UHFFFAOYSA-N 291.419 4.941 0 1 CJAF Cc1ccccc1C(C)(C)c1nc2c(C)cnc(Cl)c2[nH]1 587955922 WQBBMWCYDMUVOV-UHFFFAOYSA-N 299.805 4.554 0 1 CJAF Cc1cc(F)c2[nH]c(CC3CCC(C)(C)CC3)nc2c1 587961850 GTKIYCUMWFPXKB-UHFFFAOYSA-N 274.383 4.769 0 1 CJAF O=C(O)c1ccc(C2c3ccccc3-c3ccccc32)cc1 13741273 UVCWPOWWMRWNQQ-UHFFFAOYSA-N 286.330 4.545 0 1 CJAF O=C(O)c1ccc2cccc(-c3cccc4ccccc34)c2n1 118077065 QMAYJELNBDAEMC-UHFFFAOYSA-N 299.329 4.753 0 1 CJAF in-vitro CC(C)[C@@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522604 GCCLGBAARMVIBC-FXAWDEMLSA-N 298.426 4.726 0 1 CJAF C[C@]1(c2cccc(C3CC3)c2)NCCc2cccc(Cl)c21 963391472 UKXYKHKUAGDXAN-LJQANCHMSA-N 297.829 4.627 0 1 CJAF C[C@@H]1C[C@H]1C=CC=CCCC=CC=C[C@H]1CC=CC(=O)O1 2356448472 DUZRSWWIBKKPQI-KURKYZTESA-N 284.399 4.519 0 1 CJAF CNCC[C@H](Oc1cccc2ccsc12)c1ccccc1 1913122 JWJDALIQAMTJHU-INIZCTEOSA-N 297.423 4.631 0 1 CJAF CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)[C@@H](O)[C@H]3[C@H]12 5457533 QQHDEGUZXBOWLH-HTPMCXQFSA-N 290.491 4.882 0 1 CJAF Clc1ccc(-c2noc(-c3cc4ccccc4[nH]3)n2)cc1 64426474 MOACRUISILVWHF-UHFFFAOYSA-N 295.729 4.538 0 1 CJAF c1cc(-c2ccsc2)cc(-c2nc3ccccc3[nH]2)c1 587027056 NPWHGMWNBIVQMN-UHFFFAOYSA-N 276.364 4.958 0 1 CJAF Fc1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)cc1F 587145991 ZADDPELKYCVHAR-UHFFFAOYSA-N 298.214 4.527 0 1 CJAF CC(C)c1c(C(C)(C)C)nc2cccc3c2c1CC3 587214195 NGTYPWKYWXLUEA-UHFFFAOYSA-N 253.389 4.754 0 1 CJAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1C2 13809560 IAFRIOJGEFDYRR-DYVFJYSZSA-N 292.378 4.586 0 1 CJAF CC/C=C/C/C=C\C/C=C\CCCCCC(=O)O 95909095 KBGYPXOSNDMZRV-NSAMXNATSA-N 250.382 4.880 0 1 CJAF CCCC/C=C/c1nc2cc(Br)c(F)cc2[nH]1 587965189 IARAAYGXOPFHOF-AATRIKPKSA-N 297.171 4.668 0 1 CJAF CC1(C)C[C@H]1[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962665702 JGQBHZNTKVBBQN-CTNGQTDRSA-N 291.438 4.761 0 1 CJAF Cc1cc(C)c(NC(=O)[C@H]2[C@@H]3C=CCCCC[C@@H]32)c(C)c1 267121 FUGMKBRRIMVJBR-IKGGRYGDSA-N 283.415 4.543 0 1 CJAF C[C@@H](Cc1ccccc1)NCCCCCc1ccccc1 13736013 HJSNGVRGYKYSOZ-SFHVURJKSA-N 281.443 4.620 0 1 CJAF CN1CC[C@@H](C[C@@H]2C[C@@H](c3ccccc3)c3ccccc32)C1 31574992 AMYOGBYNKSSTIB-CDXJDZJCSA-N 291.438 4.648 0 1 CJAF in-man CN[C@H](C)C1(c2ccc3ccccc3c2)CCCCC1 66098615 WISXSHNMYCUZHH-OAHLLOKOSA-N 267.416 4.650 0 1 CJAF Cc1ccccc1C(C)(C)c1nc2ccc(Cl)cc2[nH]1 587955127 KOPDAANMQNGRTI-UHFFFAOYSA-N 284.790 4.851 0 1 CJAF Cc1ccccc1N1CCc2cnc3c(C)cccc3c21 1482615 NBTSONDYVWZUMZ-UHFFFAOYSA-N 274.367 4.546 0 1 CJAF CCc1cccc(NC(=N)Nc2ccccc2C(C)C)c1 13776042 AUHQRJQTSDJKKQ-UHFFFAOYSA-N 281.403 4.831 0 1 CJAF Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@]1(O)CC2 14884249 ICHUYVQVMBIVAB-WOJBJXKFSA-N 298.426 4.886 0 1 CJAF COc1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1 21995029 FMOKYAYPFVBPIG-UHFFFAOYSA-N 294.350 4.533 0 1 CJAF CC[C@@H](C)N(C(=O)Nc1ccc(C)cc1C)[C@H](C)CC 26391714 RXHMMZUNGFNBMA-HUUCEWRRSA-N 276.424 4.734 0 1 CJAF CCCCC[C@@H](O)/C=C/C=C\C/C=C/CCCCC(=O)O 26578757 HNBLUNXZQNJFRB-OHQIZYCVSA-N 294.435 4.631 0 1 CJAF Cc1ccc([C@]2(C)CC[C@H](C)/C2=C/Br)c(O)c1 220269494 UBWCUFQVQWSAIZ-WTZCXMFDSA-N 295.220 4.667 0 1 CJAF Cc1cc(C)c2[nH]c(-c3coc4cc(F)ccc34)nc2c1 587174481 JPOTWQIZOYULKL-UHFFFAOYSA-N 280.302 4.732 0 1 CJAF CCCN1Cc2ccccc2[C@]12CCCc1sccc12 27647998 PHZPKDHGYMBWLY-SFHVURJKSA-N 283.440 4.554 0 1 CJAF CCc1ccc(OC)c([C@H](OC)c2ccc(Cl)cc2)c1 28760852 VSPODEPTEKTCLN-QGZVFWFLSA-N 290.790 4.647 0 1 CJAF CCc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1 587175623 VHNDGXMEIGFYIQ-UHFFFAOYSA-N 280.302 4.678 0 1 CJAF Fc1nc(Cl)ccc1-c1nc2cc3ccccc3cc2[nH]1 587178271 YJQSXHNZAWRHNT-UHFFFAOYSA-N 297.720 4.571 0 1 CJAF CCC[C@H](C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524565 OPWYBHSISHVDBA-ORAYPTAESA-N 286.415 4.726 0 1 CJAF Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1 3948708 IYPUUNMLLKLEOH-UHFFFAOYSA-N 296.345 4.663 0 1 CJAF in-vivo CC(C)Oc1cccc(-c2cnnc(-c3ccccc3)c2)c1 13673501 NMCJOUWQNLHBKF-UHFFFAOYSA-N 290.366 4.598 0 1 CJAF CCC1=C[C@@H]2Cc3nc4cccc(Cl)c4c(N)c3[C@H](C1)C2 27523176 CCZAEYNRTVFBFH-NWDGAFQWSA-N 298.817 4.857 0 1 CJAF CC(C)C[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1 35090572 BRQZSYKMAXVFLP-HZPDHXFCSA-N 265.828 4.612 0 1 CJAF in-vitro O=C(CCC1CCCCC1)n1c(=S)oc2ccccc21 72116223 QSEIPYOLPGGASQ-UHFFFAOYSA-N 289.400 4.964 0 1 CJAF COc1ccc(Cl)cc1-c1[nH]c2cccc(F)c2c1C 587632690 HRSSIZZBZSVLLJ-UHFFFAOYSA-N 289.737 4.944 0 1 CJAF Cc1c(-c2cccc(Cl)c2)[nH]c2cc(F)ccc12 587632714 JADSYPLTKCXXGE-UHFFFAOYSA-N 259.711 4.936 0 1 CJAF CC/C(=C/c1nc2c(Cl)ccnc2[nH]1)c1ccc(C)cc1 587968944 XANSXYIKCIBRBI-BENRWUELSA-N 297.789 4.870 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(F)c(F)c3[nH]2)C1 587969296 KZXXYIPWFSZPSY-NXEZZACHSA-N 278.346 4.771 0 1 CJAF CCCCC[C@@H](O)c1cccc(COc2ccccc2)c1 25987858 JDNXWJBIMHHXJP-LJQANCHMSA-N 284.399 4.879 0 1 CJAF Cc1c(N)cc(C)c2c1c1ccccc1n2C(C)C 27104962 JERXPOSECSZOFR-UHFFFAOYSA-N 252.361 4.574 0 1 CJAF CNCCSC1=Cc2ccccc2Sc2ccccc21 39291697 XWQVCNFOJJARRH-UHFFFAOYSA-N 299.464 4.602 0 1 CJAF CN1[C@@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1 45285100 KTRZGLCVCAVBHT-SFTDATJTSA-N 293.454 4.715 0 1 CJAF CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(C)cc1 299822578 CYGGBSVPWVXMKS-FOWTUZBSSA-N 286.415 4.773 0 1 CJAF Cc1ccc(/C=C\c2nc3ccc(Cl)cc3[nH]2)cc1F 587146143 AYKXPKZYOLDIPR-DAXSKMNVSA-N 286.737 4.834 0 1 CJAF CCc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587162695 YEKGYVFYWKHGAP-GJZGRUSLSA-N 280.346 4.536 0 1 CJAF Fc1ccc(-c2csc(CCc3ccccc3)n2)cc1 587923210 VLHGVNQNIKLABX-UHFFFAOYSA-N 283.371 4.734 0 1 CJAF CC(C)=CCC/C(C)=C/c1nc2cc(Cl)ncc2[nH]1 587967398 JJBQZFTYDZRIHW-YRNVUSSQSA-N 275.783 4.761 0 1 CJAF COc1ccc(/C=C/C2=Nc3ccccc3C2(C)C)cc1 33848209 ZHVOTRNJNYBSMP-JLHYYAGUSA-N 277.367 4.772 0 1 CJAF FC(F)(F)c1ccc2c(/C=C\c3ccncc3)c[nH]c2c1 64622096 YRKSARBKDGHCQA-UPHRSURJSA-N 288.272 4.752 0 1 CJAF CC1=C[C@@](C)(C(Cl)(Cl)Cl)[C@H](C)C=C1N=O 169693345 WSAIEEIDRGRFGG-VXNVDRBHSA-N 268.571 4.609 0 1 CJAF Oc1nc2ccccc2cc1-c1cccc2ccccc12 299826281 FSAIXYIKWSWNBQ-UHFFFAOYSA-N 271.319 4.761 0 1 CJAF Cc1cccc(C)c1-c1cc2c3c(cccc3n1)CC2 587214724 XFJCXQQPXZHFKN-UHFFFAOYSA-N 259.352 4.617 0 1 CJAF CN1[C@@H]2CC[C@@H]1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2 100643125 TUWFHUVJRFWFJU-DNVMXVOMSA-N 296.241 4.659 0 1 CJAF CCC(C)(C)c1ccc(OCCCN2CCCCC2)cc1 137471944 LAKVEWGOEMZVEF-UHFFFAOYSA-N 289.463 4.629 0 1 CJAF C[C@@]1(C2CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587525392 OZGNJZSUISCHJK-FQEVSTJZSA-N 298.426 4.870 0 1 CJAF Cc1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)cn1 587921228 SBIWWULLVCQUHI-UHFFFAOYSA-N 280.396 4.797 0 1 CJAF COc1cccc(NC(=O)Oc2cc(C)ccc2C(C)C)c1 1772602046 WORNOQJGBHZZPZ-UHFFFAOYSA-N 299.370 4.738 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@H]1CC=C1CC(=CC(=O)O)CC[C@@H]12 2356545226 HHZXUCYNPCWYJI-TXPKVOOTSA-N 288.431 4.960 0 1 CJAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3=O 24611238 WLCNSVBDDHMXCH-UHFFFAOYSA-N 275.351 4.505 0 1 CJAF CCSC(=S)SCc1nccc2ccccc12 28710015 LYKHKJANDAZQSE-UHFFFAOYSA-N 279.455 4.506 0 1 CJAF Clc1ccc([C@H](Cc2ccccc2)[C@H]2CCCCN2)cc1 35090448 SOCRIYWOGGANHT-RBUKOAKNSA-N 299.845 4.808 0 1 CJAF in-vitro CCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-] 43076630 WZWPBDQYCAJWSX-FYWRMAATSA-N 299.411 4.933 0 1 CJAF in-vivo Cc1c(-c2ccccc2)c[nH]c2c3ccccc3nc1-2 101372840 YHGKUNKNKARUPN-UHFFFAOYSA-N 258.324 4.643 0 1 CJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586886277 BKVXCDPGXJGORL-RNCFNFMXSA-N 286.272 4.624 0 1 CJAF CCCC/C=C/c1nc2ccc3c(c2[nH]1)CCCC3 587965252 ITRMPBCPFYXUOD-BJMVGYQFSA-N 254.377 4.645 0 1 CJAF O=C(c1ccc(C2CCCCC2)s1)C(F)(F)F 1857604606 KCIHVIIEQISRMY-UHFFFAOYSA-N 262.296 4.541 0 1 CJAF C[C@]12CC[C@H](F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356308847 DKYZAPZHDVDDSJ-XCBYOTJYSA-N 294.454 4.728 0 1 CJAF COc1ccc2c(c1)c1c3c(ccc1n2C)-c1ccccc1-3 26575935 PYAPJQABGFDYQV-UHFFFAOYSA-N 285.346 4.988 0 1 CJAF CNCC[C@H](Oc1ccc2sccc2c1)c1ccccc1 28366330 VQXLGPJBDJYSCX-KRWDZBQOSA-N 297.423 4.631 0 1 CJAF c1ccc(Oc2ccc(CO[C@H]3CCCCO3)cc2)cc1 29547879 YGPDUVCAVCHACJ-SFHVURJKSA-N 284.355 4.522 0 1 CJAF Cc1ccc(N(C)Cc2coc(-c3cccc(C)c3)n2)cc1 72101137 MVCWYDLHCJDAJW-UHFFFAOYSA-N 292.382 4.595 0 1 CJAF Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)c2ccccc12 84711160 RGGBBGPLSSOMDX-UHFFFAOYSA-N 293.757 4.619 0 1 CJAF CCCCC1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2 100833362 OYAZICUJFWDDIM-HUUCEWRRSA-N 292.426 4.983 0 1 CJAF C/C(=C\c1nc2ccc(Cl)nc2[nH]1)C1CCCCC1 587967092 GYPVNRIGYANHIG-MDZDMXLPSA-N 275.783 4.595 0 1 CJAF C/C(=C\c1cc2c3c(cccc3n1)CC2)Nc1ccccc1 587214366 YMWNHNAUPAXGQQ-WYMLVPIESA-N 286.378 4.806 0 1 CJAF COc1cccc2nc(/C=C(/C)CCC=C(C)C)[nH]c12 587969580 ZUAXBSYLRSYWDE-QBFSEMIESA-N 270.376 4.721 0 1 CJAF Cc1sc2c(c1C)CCN[C@@H]2CC[C@H]1C[C@H]2CC[C@H]1C2 963019688 IFBDCJQHHZZJAW-QBYUYEEZSA-N 289.488 4.768 0 1 CJAF Oc1ccc(C(=C2C[C@H]3CC[C@@H]2C3)c2ccc(O)cc2)cc1 12353793 WWSYOXDHGUCPHK-XJKSGUPXSA-N 292.378 4.720 0 1 CJAF c1ccc2sc(C3(N4CCCC4)CCCC3)cc2c1 13826809 YXPHLASIKQLEHR-UHFFFAOYSA-N 271.429 4.766 0 1 CJAF CCC1=C[C@H]2Cc3nc4cc(C)cc(C)c4c(N)c3[C@@H](C1)C2 13835508 GOVGODJNGLRRGL-CABCVRRESA-N 292.426 4.820 0 1 CJAF CC(C)(C)c1csc(Nc2cccc3ncccc23)n1 34018569 RGBQNFYMCAUMHK-UHFFFAOYSA-N 283.400 4.732 0 1 CJAF in-vivo Cc1cc(Cl)cc2nc(-c3ccc(O)cc3Cl)[nH]c12 587055600 VGSFTDMLTUNNRW-UHFFFAOYSA-N 293.153 4.551 0 1 CJAF C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccc1 13493497 QOMMMTAFQPGRCW-INIZCTEOSA-N 291.438 4.752 0 1 CJAF CN(C)C[C@@H]1[C@@H](c2ccc3cc(F)ccc3c2)[C@H]2CC[C@@H]1C2 13553225 DTPZQRWLIAELHU-LQJIQPLVSA-N 297.417 4.670 0 1 CJAF Cc1ccc2c3c(ccc2c1)OC(=O)C[C@H]3c1ccccc1 29135964 AGEXWKNLAHZFLZ-KRWDZBQOSA-N 288.346 4.589 0 1 CJAF CC/C=C/c1ccc(C)cc1/C=C/CCCC(=O)O 36378901 ACUDCFOGMITPQG-HNJDCKIISA-N 258.361 4.686 0 1 CJAF C[C@@H](N(C)C)C1(c2ccc3ccccc3c2)CCCCC1 59106257 DIOWQSMFSBKMCS-MRXNPFEDSA-N 281.443 4.992 0 1 CJAF CC(C)(C)c1[nH]c2cccc(F)c2c1-c1ccccn1 587636682 CNWHLAUYODZPKR-UHFFFAOYSA-N 268.335 4.667 0 1 CJAF CC/C(=C\c1nc2c(Cl)ccnc2[nH]1)c1ccc(C)cc1 587968946 XANSXYIKCIBRBI-ZRDIBKRKSA-N 297.789 4.870 0 1 CJAF Cc1cc(C)c2cc(C(=O)NC3CCCCCCC3)oc2c1 95602850 XDHVRRLKVIIPMI-UHFFFAOYSA-N 299.414 4.892 0 1 CJAF CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C 98208491 CELUMPGHYUOWHA-UHFFFAOYSA-N 282.368 4.551 0 1 CJAF in-vitro Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccn(C(C)C)n1 587632545 ZMTFWPYWMKUIQS-UHFFFAOYSA-N 291.757 4.713 0 1 CJAF CCCCCC[C@@H]1OC(=O)[C@@H]1CCCc1ccccc1 1857607210 MNFACDLJKWAHPB-SJORKVTESA-N 274.404 4.521 0 1 CJAF C[C@H]1CC[C@H]2CC3=C(C(=O)O)CC[C@]31[C@@]2(C)C1CCCC1 2356358866 YQXNSCBCKDVMTC-BPOGTFHJSA-N 288.431 4.794 0 1 CJAF Cc1[nH]c(=S)n(Nc2ccc(F)cc2)c1-c1ccccc1 29330370 KBOAPYNKRBIDFX-UHFFFAOYSA-N 299.374 4.535 0 1 CJAF Cc1c(-c2cccc(Cl)c2)nc2cccc3c2c1CC3 587209816 YGFHIRZABQZUGH-UHFFFAOYSA-N 279.770 4.962 0 1 CJAF c1ccc(CN2CC[C@]34CCCC[C@]3(CCC4)C2)cc1 1857641531 RJCOHZXLLYKLIQ-MOPGFXCFSA-N 269.432 4.623 0 1 CJAF CC(C)=CCCC(C)=CCOC(=O)C=Cc1ccccc1 2356417703 JCWXWRIQSPDSKY-UHFFFAOYSA-N 284.399 4.936 0 1 CJAF O=C1Nc2ccc(-c3ccccc3)cc2C2(CCCCC2)N1 28373512 SGXBSOQUFFRORI-UHFFFAOYSA-N 292.382 4.648 0 1 CJAF NC[C@H](c1ccccc1)c1ccc(Oc2ccccc2)cc1 28654128 JNOVDDZHFONGKJ-HXUWFJFHSA-N 289.378 4.570 0 1 CJAF Clc1ccc(/C=C/c2c[nH]c3ccccc23)cc1 34456525 NTDANRPKFSEOAC-VMPITWQZSA-N 253.732 4.992 0 1 CJAF CCCCC[C@@H](C)NCc1coc(-c2cccc(F)c2)n1 72102285 ZLYGLWDVLQXXCC-CYBMUJFWSA-N 290.382 4.539 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCC=C[C@@]43C)[C@@H]1CCC2=O 84690246 TYZRSRDEQLKBSZ-HKQXQEGQSA-N 272.432 4.764 0 1 CJAF CCCCCCCCCCc1ccc(O)c(C(=O)O)c1 138206804 AOFLEENSAJGSSY-UHFFFAOYSA-N 278.392 4.774 0 1 CJAF Fc1cc2[nH]c(/C=C\c3ccsc3)nc2cc1Cl 587025628 LYMOSOPONXIVJC-UPHRSURJSA-N 278.739 4.587 0 1 CJAF CCOC(=O)c1ccccc1Nc1cccc2ccccc12 1857610148 FOSLUGMLIBMTOA-UHFFFAOYSA-N 291.350 4.760 0 1 CJAF Cc1ccc([C@]2(C)CC[C@H](C)C2=CBr)c(O)c1 2356541447 UBWCUFQVQWSAIZ-NHYWBVRUSA-N 295.220 4.667 0 1 CJAF CCCCC/C=C\C=C/[C@H](O)CCCCCCCC(=O)O 27643488 NPDSHTNEKLQQIJ-BICQHSJPSA-N 296.451 4.855 0 1 CJAF Nc1nc(-c2ccccc2)cc(-c2cccc3ccccc23)n1 28707201 HZDGKOUYVSTGDA-UHFFFAOYSA-N 297.361 4.546 0 1 CJAF CCCN(CCC)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 29311150 JDIMAKVEBHFMIB-UKRRQHHQSA-N 285.353 4.683 0 1 CJAF C[C@]1(O)C[C@@]23CC[C@@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@H]1C3 100783728 IHJJAWCMANQSDZ-JTSSGKSMSA-N 298.426 4.748 0 1 CJAF C=Cc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 586880354 FSQUKCSFAIPVEK-UHFFFAOYSA-N 254.720 4.526 0 1 CJAF C(=C/c1cccs1)\c1cc2c3c(cccc3n1)CC2 587361666 YGULDHNIRWPRBC-CMDGGOBGSA-N 263.365 4.565 0 1 CJAF CCCc1c(O)ccc2c1O[C@](CCC)(C(C)C)CC2=O 587478007 ALFSRLLBFAWPAR-SFHVURJKSA-N 290.403 4.505 0 1 CJAF CCCc1c(-c2ncccc2C)[nH]c2cc(F)ccc12 587636954 QQQMUSBNNSNGLX-UHFFFAOYSA-N 268.335 4.630 0 1 CJAF COc1c(-c2ccccc2)c(C)nc2ccc(Cl)cc12 64540320 NNMITZOXJFBZGC-UHFFFAOYSA-N 283.758 4.872 0 1 CJAF COc1ccccc1Nc1ccc(OC)c2ccccc12 95552285 HQDPEVIOAPEOAH-UHFFFAOYSA-N 279.339 4.601 0 1 CJAF Fc1ccc([C@@H]2CCc3c2nc2cccc4c2c3CC4)cc1 587212939 NCPCYXIEDUDZFM-HNNXBMFYSA-N 289.353 4.551 0 1 CJAF Fc1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1 1911574253 KYEUASGECWTDSZ-UHFFFAOYSA-N 288.325 4.807 0 1 CJAF CC(C)(C)Cc1c(-c2ccco2)nc2ccc(Cl)cn12 72119817 MDAARYNWJJOMAY-UHFFFAOYSA-N 288.778 4.836 0 3 CJAF Cc1noc2c1[C@H](c1ccccc1)CC(c1ccco1)=C2 2462191 ONPUZYMKXUXBEO-HNNXBMFYSA-N 277.323 4.652 0 1 CJAF CC/C=C\CC[C@@H](O)C/C=C\CCCCCCCC(=O)O 13512794 OKIDIWHWTIMACU-MNEPGTOVSA-N 296.451 4.855 0 1 CJAF in-vitro CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(C(=O)O)cc1 27522182 MEVAYUVMKUVPLJ-ZWKOTPCHSA-N 298.382 4.778 0 1 CJAF c1coc(-c2cc(-c3ccco3)nc(-c3ccco3)c2)c1 28762146 PODJCRNMEFZDJG-UHFFFAOYSA-N 277.279 4.862 0 1 CJAF CC[C@@H](CCC[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C)OC(C)=O 29042464 FQKVQIOTVGTPSC-UGUYLWEFSA-N 266.425 4.571 0 1 CJAF Cn1c2c(c3cc(F)ccc31)CSc1cc(F)ccc1-2 40763448 FEQIXMAUAKGDEQ-UHFFFAOYSA-N 287.334 4.729 0 1 CJAF CC(=O)c1ccc(-c2cccc(-c3cccc(O)c3)c2)s1 49784906 YINONTDASPZSPG-UHFFFAOYSA-N 294.375 4.990 0 1 CJAF CC(C)c1ccc2oc(C3CCCC3)cc(=O)c2c1 58583024 HRTZUNXLTMBNRN-UHFFFAOYSA-N 256.345 4.574 0 1 CJAF CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(O)c3[C@H](C1)C2 101279780 HTKXCIXUSRZRRZ-GHMZBOCLSA-N 285.774 4.590 0 1 CJAF Cc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1C 586907037 JHQVOFFFYNHQOC-UHFFFAOYSA-N 290.366 4.711 0 1 CJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1 587967547 POEOIUNHKUAVBY-OUCADQQQSA-N 266.388 4.540 0 1 CJAF CC(=O)c1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1 587969244 XCGGKNQQAVDPOP-ZRDIBKRKSA-N 282.387 4.749 0 1 CJAF CCc1cccc2c([C@@H](C)c3ccccc3O)c[nH]c12 203463654 XJUVLDVJAQCZOV-LBPRGKRZSA-N 265.356 4.588 0 3 CJAF Fc1ccc2[nH]c3c(c2c1)S[C@H](c1ccccc1)C3 42965027 QEBABQJYBYVTLJ-HNNXBMFYSA-N 269.344 4.697 0 1 CJAF C(=C/c1c[nH]c2c1ccc1ccccc12)\c1cccnc1 72106589 CRYSJIDOTMSTFA-BQYQJAHWSA-N 270.335 4.887 0 1 CJAF Cc1cc([C@@H]2[C@@H]3CC[C@@H](C[C@H]2c2ccccc2)S3)on1 101388730 FXYSWUQDXHEYNK-NXNVCVFFSA-N 285.412 4.518 0 1 CJAF CCC[C@H](CC(C)C)NC(=O)c1cc2cc(C)ccc2o1 114428362 WTPSIRSRIARFGK-OAHLLOKOSA-N 287.403 4.686 0 1 CJAF CC[C@@H](C[C@@H](N=O)c1ccncc1)c1ccc(N(C)C)cc1 169730252 LLMOULVTDNJQGM-KBXCAEBGSA-N 297.402 4.539 0 1 CJAF O=c1c(-c2cccc3ccccc23)coc2ccccc12 1772640019 KLZOXCSCNJJNOH-UHFFFAOYSA-N 272.303 4.613 0 1 CJAF CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1C[C@@H](C)C=C2 1911585243 VVBXTFIBESWWSV-AHSSXEFNSA-N 270.440 4.847 0 1 CJAF COc1ccc(/C=C/c2ccc3ccccc3c2)cc1O 26507017 SSCLNUOUIAGLSQ-VOTSOKGWSA-N 276.335 4.724 0 1 CJAF COc1ccc(-c2ccc(-c3ccc(N)cc3)s2)cc1 28571536 JJUWIYUCBOADAD-UHFFFAOYSA-N 281.380 4.673 0 1 CJAF in-vivo Cc1ccc(-c2nc(CN[C@@H](C)c3ccccc3)co2)cc1 72100999 AGDNYZSNNQIBEC-HNNXBMFYSA-N 292.382 4.501 0 1 CJAF C[C@H]1CC=C[C@]2(C)[C@H]3CCCC[C@@H]3C(CCCO)=C[C@@H]12 85543649 ONCDYLRBXSMSDK-YCVVXREPSA-N 274.448 4.724 0 1 CJAF biogenic,in-vitro C[C@@H]1c2ccc(O)cc2[C@@H]2C[C@@H]1c1cc(O)ccc1[C@H]2C 101499496 IZRQGZZAHDTEOS-KWAZRSOSSA-N 280.367 4.590 0 1 CJAF CCCOC[C@H](C)COc1ccc(Cc2ccccc2)cc1 103184640 FSHNCYBERIHFJB-KRWDZBQOSA-N 298.426 4.719 0 1 CJAF Clc1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)cc1 587068448 AONAGHCOAAYXTF-UHFFFAOYSA-N 282.774 4.762 0 1 CJAF Fc1ccc(-c2csc(CC3CCCC3)n2)cc1F 587922121 HQPNGVNELAXSGY-UHFFFAOYSA-N 279.355 4.821 0 1 CJAF CN1[C@H]2CC[C@@H]1C=C(c1cccc(-c3ccccc3)c1)C2 28564758 OECITYWBFXTMBT-UXHICEINSA-N 275.395 4.604 0 1 CJAF CN1Cc2sccc2[C@@H](c2ccc(Cl)cc2Cl)C1 38157579 FQZOLGKCSYLHQA-GFCCVEGCSA-N 298.238 4.632 0 1 CJAF CC1(C)[C@@H]2CC[C@]1(C)CN(CCC1CCCCC1)C2 100826403 UJFYUKXOMXZHHF-SJLPKXTDSA-N 263.469 4.715 0 1 CJAF CC(C)(C)C1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2 100833336 ZPNRSRRALAAVRY-CHWSQXEVSA-N 292.426 4.839 0 1 CJAF CC[C@H]1CC[C@@H](C)c2c1nc1cccc3c1c2CC3 587214725 XGZZMNMTPUMIMO-NEPJUHHUSA-N 251.373 4.724 0 1 CJAF Clc1cccc(Cl)c1[C@H]1CC[C@H]2CCCCN21 26724096 OZLPYFBHRWAUDM-ZWNOBZJWSA-N 270.203 4.683 0 1 CJAF Clc1ccc2c(c1)N(N1CCC1)c1ccccc1S2 29338142 JLPKIJOINPNRQT-UHFFFAOYSA-N 288.803 4.563 0 1 CJAF CCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC)ccc21 32273222 UTTXPSRSTNWYTF-UHFFFAOYSA-N 295.382 4.654 0 1 CJAF C=C/C=C\CCCCCCCCCCOC(C)=O 33839928 FNGLZFYTQNKDJT-PLNGDYQASA-N 252.398 4.803 0 1 CJAF CCCC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2 100833259 BSQZXSONCHUAJX-KBPBESRZSA-N 278.399 4.593 0 1 CJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]12 255223838 KRVXMNNRSSQZJP-LPJTWDLVSA-N 274.448 4.556 0 1 CJAF CC1=C(C)O[C@@](C)(c2cc3c4c(cccc4n2)CC3)CC1 587216272 YHOYQTQYVZBACL-LJQANCHMSA-N 279.383 4.653 0 1 CJAF CC1(C)CCC2(CC1)c1c(F)cccc1C[C@H]1CCCN12 963093424 BPGGZSCOMCVQHC-OAHLLOKOSA-N 287.422 4.642 0 1 CJAF CCCCC[C@H](O)C=CC=CCCCCCCC=C=O 2356560780 FTUAIEDAAMWBHD-SFHVURJKSA-N 278.436 4.768 0 1 CJAF COc1ccc2c(CCCN3CCC(C)CC3)cccc2c1 13678062 CNQCQSTYGIBMDY-UHFFFAOYSA-N 297.442 4.513 0 1 CJAF CC[C@H]1O[C@@H]1C/C=C\C/C=C/CCCCCCCC(=O)O 14616312 HKSDVVJONLXYKL-NDIBKUKTSA-N 294.435 4.872 0 1 CJAF endogenous,in-man CCOc1c(C)cc2c(c1C)C=CC1(CCCCC1)N2 28007687 BEGJUSOLLHSAKJ-UHFFFAOYSA-N 271.404 4.844 0 1 CJAF Cc1onc(-c2cccc(Cl)c2)c1-c1ccccc1 96909026 FQTXOEJFNAEMRI-UHFFFAOYSA-N 269.731 4.970 0 1 CJAF Cc1ccc2nc([C@H](C)SCc3ccccc3)[nH]c2c1 586963892 RQTCWGZHEYMWQK-ZDUSSCGKSA-N 282.412 4.866 0 1 CJAF COc1cc2[nH]c(-c3ccc(Cl)cc3)nc2cc1Cl 587068466 BHWLFABWBHBEBH-UHFFFAOYSA-N 293.153 4.545 0 1 CJAF Cc1cccc(C(=O)c2coc3ccc(Cl)cc23)c1F 587278390 LKMSLSOYFDPILS-UHFFFAOYSA-N 288.705 4.765 0 1 CJAF c1ccc2c(c1)[nH]c1c(C3CCCCC3)nccc12 1772574366 BWHFRANWZSMECR-UHFFFAOYSA-N 250.345 4.764 0 1 CJAF Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(F)cc2)c1 1772643694 WAJAVBMRQYWVAY-UHFFFAOYSA-N 287.334 4.868 0 1 CJAF CCOC(=O)[C@@]12CC(C)=C(C)C[C@@H]1CCCc1ccccc12 1660936 ZXQVMOSXILCBRL-PXNSSMCTSA-N 298.426 4.570 0 1 CJAF c1ccc(-c2ccccc2Cn2cnc3ccccc32)cc1 66099375 CXGLPUCPXNEKGU-UHFFFAOYSA-N 284.362 4.752 0 1 CJAF OC1=C2C(=Nc3ccccc3N[C@H]2c2cccs2)CCC1 100640455 LAUACHGFZLNXLG-KRWDZBQOSA-N 296.395 4.983 0 1 CJAF Cc1c(-c2ccc(F)c(F)c2)nc2cccc3c2c1CC3 587210326 OQBJTFQGZBEXLW-UHFFFAOYSA-N 281.305 4.587 0 1 CJAF Cc1ccc(-c2csc(CCc3ccncc3)n2)cc1C 587921106 SQCRVVPFGAKVJS-UHFFFAOYSA-N 294.423 4.607 0 1 CJAF C[C@H](c1cccc(C(C2CC2)C2CC2)c1O)C1CC1 1772598836 HTLIVVFDNGZAFJ-NSHDSACASA-N 256.389 4.809 0 1 CJAF CC[C@H](C)C=CC(C)=CC[C@@H](C)C=CC=CC(=O)O 2356487402 ZUKTWAFESTXCFD-GJZGRUSLSA-N 262.393 4.758 0 1 CJAF C[C@@]12N[C@@H](Cc3ccc(-c4ccccc4)cc31)c1ccccc12 13886744 HGQLLIBHYSBEOQ-VXKWHMMOSA-N 297.401 4.818 0 1 CJAF Cc1c(O)cc2c(c1C)O[C@@](C)(CCCC(C)C)CC2 202035650 SCNSHILDSGKNOX-SFHVURJKSA-N 276.420 4.919 0 1 CJAF Fc1ccc(-c2csc(-c3ccc(F)c(F)c3)n2)cc1 587921873 DHOWREOAGFDWMY-UHFFFAOYSA-N 291.297 4.894 0 1 CJAF C[C@@H]1[C@@H]2C[C@H](C[C@H]1NCc1ccc(Cl)s1)C2(C)C 1857643713 DGYPYRMHHQYGGS-VCDKRKBESA-N 283.868 4.562 0 1 CJAF CC(C)=CCc1c(O)cc2oc(=O)ccc2c1CC=C(C)C 14449020 ZIXCEXJPKBPIQL-UHFFFAOYSA-N 298.382 4.516 0 1 CJAF CC1(C)CCc2cc3oc4ccccc4c3cc2O1 28873331 LCGFKBWSIGJBGR-UHFFFAOYSA-N 252.313 4.690 0 1 CJAF COc1ccc2oc(Nc3ccc(C(C)C)cc3)nc2c1 64526750 YHVYFXLJRUVRQG-UHFFFAOYSA-N 282.343 4.703 0 1 CJAF COc1ccc2c(CCCCN3CCCCC3)cccc2c1 13678069 CBIFCMWSKGBMDI-UHFFFAOYSA-N 297.442 4.657 0 1 CJAF FC(F)(F)c1ccc2c(c1)N=C(c1ccccc1)CS2 40934343 XCHRFIULFQLDBK-UHFFFAOYSA-N 293.313 4.932 0 1 CJAF CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(Cl)cc1 95560950 CPVVJVWXFWRPCY-RDJZCZTQSA-N 289.850 4.764 0 1 CJAF CC(C)=CCC/C=C(\C)COc1ccc2ccc(=O)oc2c1 238748712 XGVKOBUAKQBICX-VIZOYTHASA-N 298.382 4.865 0 1 CJAF CCc1oc2ccccc2c1-c1nc2ccc(C)cc2[nH]1 586904690 YKLXSDRAZBNYOB-UHFFFAOYSA-N 276.339 4.847 0 1 CJAF COc1c(-c2cccc(Cl)c2F)[nH]c2cccc(F)c12 587634495 HGLVKDUBOXAZNC-UHFFFAOYSA-N 293.700 4.775 0 1 CJAF CC[C@H](C)c1ccc2[nH]c(C)c(CN3CCCCC3)c2c1 587643915 KOHSNQZMVSYXAS-AWEZNQCLSA-N 284.447 4.976 0 1 CJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(Cl)nc3[nH]2)C1 587970119 YVTSTLJJRFMWTF-NXEZZACHSA-N 277.799 4.541 0 1 CJAF Cc1ccc2oc(=S)n(Cc3ccc(Cl)cc3)c2c1 1772586515 WIHYMMYABIDQER-UHFFFAOYSA-N 289.787 4.974 0 1 CJAF Cc1cc2c(cc1Br)[C@]1(C)CC[C@@H](C)[C@]1(C)O2 1567778 AZMIIVUEOLBHBL-ONERCXAPSA-N 295.220 4.596 0 1 CJAF biogenic CC(C)=CCOc1cc(Nc2ccccn2)ccc1Cl 28569443 NTNMLJOHMVHCDD-UHFFFAOYSA-N 288.778 4.824 0 1 CJAF CCCC/C=C/C=C\C=C/[C@H]1CCC[C@@H]2CCCN12 238761468 HHSHBHKVPWFDMS-KJGWDFLISA-N 259.437 4.862 0 1 CJAF C(=C1/CCCc2c1nc1cccc3c1c2CC3)\c1ccco1 587216194 VUIBENUVOSENEA-OWBHPGMISA-N 287.362 4.803 0 1 CJAF C[C@@H]1C[C@@H](C)CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522831 HMSYMYVCAIYSHX-ZIAGYGMSSA-N 298.426 4.726 0 1 CJAF COc1cccc(CCCCCCCCN2CCCC2)c1 653702412 ICIIOKBNLCNHRA-UHFFFAOYSA-N 289.463 4.674 0 1 CJAF Cc1nc(Nc2ccc(C(C)(C)C)cc2)c(C)c(C)c1O 1772637819 IIDWXVPXVMJBSC-UHFFFAOYSA-N 284.403 4.754 0 1 CJAF CC(C)=CCC[C@]1(C)CCc2c(ccc3ccc(=O)oc23)O1 2356590451 NTYNGSCQJOVNOH-LJQANCHMSA-N 298.382 4.623 0 1 CJAF C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C[C@](C)(CC[C@H]12)C3 96904459 CIGQQQTZOIDQQR-UPQMVPBKSA-N 288.475 4.948 0 1 CJAF CCC/C=C/C=C/c1nc2cc(OC)ccc2n2cccc12 169340783 JXCBOZWRJSECBK-SBIWHPGTSA-N 292.382 4.866 0 1 CJAF C[C@@H](CO)CCCCCCCCCCCCCC(=O)O 219969942 ADEHZUFYJHOPKU-MRXNPFEDSA-N 286.456 4.771 0 1 CJAF in-vitro CC(C)=CCC/C(C)=C/Cc1cc(O)cc(C)c1O 15120588 LGRVGDNKSIUIMK-MDWZMJQESA-N 260.377 4.641 0 1 CJAF CC(C)(C)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1 34112857 CESASIVBKJXDRA-SNAWJCMRSA-N 280.367 4.853 0 1 CJAF Clc1ccc2c(c1)[C@H]1C[C@@H]2CCN1Cc1ccccc1 61942477 CCNZWSCDUQWZTA-KBXCAEBGSA-N 283.802 4.774 0 1 CJAF Cc1c(C2CC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099884 WQIXLHGNWGOLLD-UHFFFAOYSA-N 299.373 4.940 0 1 CJAF C=C=C[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587525838 RZOSGIXNUOOVCG-FQEVSTJZSA-N 296.410 4.657 0 1 CJAF Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)c(C)c1 587875659 UCTSNFZJYGQSOE-UHFFFAOYSA-N 280.302 4.401 0 1 CJAF CCCCc1c(CCCC)c(OC)c2occc2c1O 5831755 XIXZNMIOSSSXPJ-UHFFFAOYSA-N 276.376 4.832 0 1 CJAF CCCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C 13782190 BGNPBRDPWFXAKX-INDMIFKZSA-N 271.448 4.752 0 1 CJAF COc1ccc(CCC(=O)CC/C=C/c2ccccc2)cc1 40863430 KSLTVEZJSDOMRW-WEVVVXLNSA-N 294.394 4.691 0 1 CJAF CCCCCCC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2NCC 101163090 JJGYPZUXBFJJCT-VHVZWYKPSA-N 263.469 4.761 0 1 CJAF CCc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1CC 586880364 XYBHHPHOHKIVHY-UHFFFAOYSA-N 264.372 4.663 0 1 CJAF CCOc1ccc(-c2nc3cccc4c3c(c2C)CC4)cc1 587214467 QKSIUQSXEORPKO-UHFFFAOYSA-N 289.378 4.708 0 1 CJAF CCCCCC(=O)c1coc2ccc(Cl)cc12 587277017 ZLSBBEGJTAZWIK-UHFFFAOYSA-N 250.725 4.849 0 1 CJAF COc1c(-c2ccccc2C)sc2ccccc12 45387837 YWWZXIHQKTUVAM-UHFFFAOYSA-N 254.354 4.885 0 1 CJAF Cc1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1 82151191 AGEIZGFTHPCEKE-UHFFFAOYSA-N 296.391 4.702 0 1 CJAF CSc1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1 587042683 VXUWRSMIPMQTJO-OAHLLOKOSA-N 298.436 4.674 0 1 CJAF C[C@@]12CCC[C@@](C)(O)[C@H]1CC[C@@]13C=C[C@](C)(CC[C@H]21)C3 2356420668 JOMYKTZBSWJUJD-FYFSBDKLSA-N 274.448 4.700 0 1 CJAF CCCCC=C[C@@H](O)CC=CCCCCCCCC(=O)O 2356503839 VCGWSRUBSQIDEJ-QGZVFWFLSA-N 296.451 4.855 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2cccc(C(C)(C)C)c2[nH]1 587966455 GHLINTPHMRUNAQ-CHWSQXEVSA-N 268.404 4.930 0 1 CJAF Fc1ccc2c(c1)CC/C2=C\c1cccc2cnccc12 13535853 RNIVQRPDPOQWHP-GXDHUFHOSA-N 275.326 4.861 0 1 CJAF Cc1sc(N)c(C(=O)c2cc(C)c3ccccc3c2)c1C 27896290 VHDFECUAIPQQJP-UHFFFAOYSA-N 295.407 4.640 0 1 CJAF CC1(C)C=Cc2c(ccc3oc(-c4ccncc4)cc23)O1 40422187 IGJRWNNCEXKPIX-UHFFFAOYSA-N 277.323 4.679 0 1 CJAF CC1=CC[C@H]([C@H](C)CCNCc2ccccc2)CC1 49068750 VFJRZVLSJQUKRC-AEFFLSMTSA-N 257.421 4.549 0 1 CJAF CCC1=C[C@H]2Cc3nc4cc(C)ccc4c(N)c3[C@H](C1)C2 100833297 FWOPZBFHVIAVRG-ZIAGYGMSSA-N 278.399 4.512 0 1 CJAF C[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H]3CCCC[C@H]3CN12 238745614 AFROJVVIAAXBSM-MMMWYMCRSA-N 294.442 4.666 0 1 CJAF C[C@@H](c1nc2ccccc2[nH]1)c1ccccc1C(F)(F)F 587096455 BOQHWKQYYKBYNW-SNVBAGLBSA-N 290.288 4.734 0 1 CJAF Cc1cc(F)c2[nH]c(CC3CCCCCC3)nc2c1 587960659 LPEQEPFBNLFRDQ-UHFFFAOYSA-N 260.356 4.523 0 1 CJAF Cc1ccc(NC(=O)c2ccc3c(c2)oc2ccccc23)o1 621431195 CQMURELLTMJXEW-UHFFFAOYSA-N 291.306 4.740 0 1 CJAF CC(=O)O[C@@H](C=C(C)C)CC(C)=C1CC=C(C)CC1 2356392611 JDDQDMUSABHSGX-KRWDZBQOSA-N 262.393 4.721 0 1 CJAF Cc1cccc(C)c1-c1cccc(-c2cn(C)c(C)n2)c1 45366052 VDRUTAGAFRMOAI-UHFFFAOYSA-N 276.383 4.679 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O 66251951 YPWLKPQPRGJOML-KYQPOWKGSA-N 274.448 4.556 0 1 CJAF CCCCc1ccc(-c2nc(CN[C@H](C)CC)co2)cc1 72183193 GIFQYPHOACYOIN-CQSZACIVSA-N 286.419 4.572 0 1 CJAF c1ccc(Nc2nc(-c3ccccc3)c3ccccn23)cc1 84688265 SJQLKVNYESHNAI-UHFFFAOYSA-N 285.350 4.745 0 1 CJAF CO[C@@H](c1cc(C)no1)c1ccccc1Oc1ccccc1 103168584 LHELFDAOHYKINZ-GOSISDBHSA-N 295.338 4.511 0 1 CJAF Oc1ccc2ccccc2c1-c1cc2c3c(cccc3n1)CC2 587215391 HEOHUDDHVMGSAP-UHFFFAOYSA-N 297.357 4.859 0 1 CJAF CC1(C)CCCC2=C1C[C@H](C(=O)O)[C@@H](c1ccccc1)C2 1911583830 DGZJSAYDKDDZNL-CVEARBPZSA-N 284.399 4.772 0 1 CJAF C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 13756295 SNJUIXSSEIVANC-IAUSHHJMSA-N 288.475 4.946 0 1 CJAF CC/C=C/C/C=C/C=C/[C@@H](O)CCCCCCCC(=O)O 14494692 RIGGEAZDTKMXSI-YGZQPWFBSA-N 294.435 4.631 0 1 CJAF endogenous,in-man C[C@@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)C=C[C@]3(C)[C@@H]1CC2 26742749 IQUXBKUKXDWZLA-QQXKLLMISA-N 270.416 4.684 0 1 CJAF CCNC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)C 29315775 JYMSMDLWQIFRAC-KSTBUPHCSA-N 279.468 4.868 0 1 CJAF C=C[C@@H](Oc1ccc(Br)cc1)c1ccccc1 167226824 UKUJIYLYSFHKDZ-OAHLLOKOSA-N 289.172 4.755 0 1 CJAF C=C/C(C)=C/CC[C@H](C)Cc1cc(C(=O)OCC)co1 238749044 CSOBPKZBMLCLBA-CZAWJFPGSA-N 276.376 4.547 0 1 CJAF Cc1c(-c2cccc(F)c2F)[nH]c2cccc(F)c12 587634944 VZQWUQPJIYMOHB-UHFFFAOYSA-N 261.246 4.561 0 1 CJAF CCCc1c(-c2ccc(F)cc2)[nH]c2c(C(=O)O)cccc12 587637626 LZIPQDIYZWPXAU-UHFFFAOYSA-N 297.329 4.625 0 1 CJAF CCCC/C=C/c1nc2ccc(F)c(Br)c2[nH]1 587965830 PRPISTGSCBPZKQ-AATRIKPKSA-N 297.171 4.668 0 1 CJAF CCCCN(C)CCOc1ccc(Oc2ccccc2)cc1 103174017 RSKVCDAZZIAFIP-UHFFFAOYSA-N 299.414 4.590 0 1 CJAF CC(C)c1ccc(O)c(-c2cc3c4c(cccc4n2)CC3)c1 587216184 VNFUVBSSRBEEOU-UHFFFAOYSA-N 289.378 4.829 0 1 CJAF CCCC/C=C/c1nc2cc(Cl)c(F)c(F)c2[nH]1 587964784 CHIJTZOOJKXDGL-AATRIKPKSA-N 270.710 4.698 0 1 CJAF CCOc1ccc(/C=C/c2ccc(Cl)cc2)cc1 1857754334 GLWKRKQZFDCUNG-ONEGZZNKSA-N 258.748 4.909 0 1 CJAF C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356319412 FEOWWOCANLUVIT-LUMDGCDRSA-N 274.448 4.556 0 1 CJAF CSc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587163422 QRCPAPPGGKQNCE-UONOGXRCSA-N 298.386 4.695 0 1 CJAF CCC(CC)C(=O)c1coc2ccc(Cl)cc12 587276177 MMSABMVSCOZUEV-UHFFFAOYSA-N 250.725 4.705 0 1 CJAF C=Cc1cc2c(cc1C)-c1ccc(OC(C)=O)c(C)c1CC2 13460930 BUUVOYFOGAZDPV-UHFFFAOYSA-N 292.378 4.637 0 1 CJAF Cc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1 13733828 LQXLWFNEBNMKQG-UHFFFAOYSA-N 289.382 4.631 0 1 CJAF C[C@]1(O)C[C@@]23CC[C@@H]4c5ccoc5C=C[C@@]4(C)[C@H]2CC[C@H]1C3 100783719 IHJJAWCMANQSDZ-DCJMFFRASA-N 298.426 4.748 0 1 CJAF Cc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1C 586892912 YFLGKMSKFGBRDC-OXQOHEQNSA-N 288.394 4.551 0 1 CJAF CC(C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587106554 JLWCUQQLEPABPA-UHFFFAOYSA-N 273.335 4.570 0 1 CJAF CC(C)c1[nH]c2cccc(F)c2c1Cc1cccc(N)c1 587636302 VGVBGFMFVVNCJF-UHFFFAOYSA-N 282.362 4.603 0 1 CJAF CC(C)c1ccc2c(c1)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@]21C 5733760 WTHUMSLQUHCWCH-WSTZPKSXSA-N 286.459 4.811 0 1 CJAF CCCC[C@@H](CC)OC(=O)COc1ccc(Cl)cc1C 103287733 ICNSSSSHMLUWSB-CQSZACIVSA-N 298.810 4.539 0 1 CJAF Cc1ccc2c3c(cc(C(F)F)nc13)-c1ccccc1C2=O 586997402 XRNCMRIJVYGQAK-UHFFFAOYSA-N 295.288 4.692 0 1 CJAF CC[C@@H]1Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587100337 GQWOPGQJMMSWPJ-GFCCVEGCSA-N 299.373 4.804 0 1 CJAF Cc1ccc(-c2nc3ccc4c(c3[nH]2)CCCC4)c(F)c1 587146271 GVGLBTYPDSXFMU-UHFFFAOYSA-N 280.346 4.556 0 1 CJAF Clc1cccc(Cc2cc3c4c(cccc4n2)CC3)c1 587209031 GGDQTVVMPQRROD-UHFFFAOYSA-N 279.770 4.578 0 1 CJAF COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1Cl 587209673 VVTUNPLPJHMILM-UHFFFAOYSA-N 295.769 4.662 0 1 CJAF COc1cc2c(cc1C)C(=O)C[C@@H]1[C@@H](CCCC1(C)C)C2 2356331202 YGHHDOHBMJZCSO-XJKSGUPXSA-N 286.415 4.575 0 1 CJAF Cc1ccc2c(c1C)CCc1cc(C(C)C)c(O)cc1-2 13301020 DZXJOGOEZWVRTO-UHFFFAOYSA-N 266.384 4.898 0 1 CJAF biogenic,in-vitro CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccncc1-2 45192883 LEXBUZYVLYBNSB-UHFFFAOYSA-N 297.398 4.814 0 1 CJAF CN1Cc2cc(F)ccc2[C@H](c2ccc3sccc3c2)C1 165751714 RQGSUGDPXICJIV-KRWDZBQOSA-N 297.398 4.618 0 1 CJAF Cc1ccc(C)c2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc12 586886881 GYCJHQOPQHERQH-OXJNMPFZSA-N 288.394 4.551 0 1 CJAF CC(C)Cc1nc2cccc3c2c(c1C(C)C)CC3 587213641 LRSZZAMGXUSYGZ-UHFFFAOYSA-N 253.389 4.655 0 1 CJAF CCCC=C(c1ccc(Cl)cc1)c1cccnc1 1857608126 ZMPYYOWITQIYDF-UHFFFAOYSA-N 257.764 4.967 0 1 CJAF Cc1ccccc1N1CCc2c(C)nc3c(C)cccc3c21 1482606 NKSVVROSSLQQJO-UHFFFAOYSA-N 288.394 4.854 0 1 CJAF C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 29207630 IHJJAWCMANQSDZ-ZNJDGQGJSA-N 298.426 4.748 0 1 CJAF CC(C)(C)NCCC(c1ccccc1)c1ccccc1 29483017 WIBYLKFJGPLMJJ-UHFFFAOYSA-N 267.416 4.597 0 1 CJAF C1=C(c2ccc(OCCCN3CCCCC3)cc2)CCC1 72179509 ZSGUUFCXNQUDKV-UHFFFAOYSA-N 285.431 4.509 0 1 CJAF COc1ccc(Cn2c3ccccc3c3ccccc32)cc1 139986477 JYYCSTAWHONNBB-UHFFFAOYSA-N 287.362 4.851 0 1 CJAF CN(C)CCc1c(-c2ccccc2)sc2ccccc12 169319174 AQGSKKQGLRGKBR-UHFFFAOYSA-N 281.424 4.672 0 1 CJAF C/C=C1/C2=COC[C@@H]2CC(=O)[C@H]1[C@@]1(C)CCCC(C)(C)C1 238737584 YUROPXDMNXQDNI-CXZXTQPDSA-N 288.431 4.659 0 1 CJAF CCc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1 586906383 CEVZOQZMTNUEJR-UHFFFAOYSA-N 290.366 4.657 0 1 CJAF CC(C)CC(=O)Cc1nc2cccc3c2c(c1C(C)C)CC3 587213656 LVVLNYBEZGMXPP-UHFFFAOYSA-N 295.426 4.615 0 1 CJAF CC(=O)OC[C@@H](C)CCC=C(CC=C(C)C)C(C)C 2356600643 SNDLTEAERGYILY-HNNXBMFYSA-N 266.425 4.905 0 1 CJAF CCC=CCC=CCCC=CC=CC(=O)N[C@H](C)CC 2356680994 ASRZUUIQEMYXLQ-QGZVFWFLSA-N 275.436 4.706 0 1 CJAF Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1 3815156 XOWGESNQLHDSON-UHFFFAOYSA-N 294.745 4.508 0 1 CJAF CCCOc1ccc(Cl)cc1C(=C(C)C)n1ccnc1 28765114 SOVGRWXJYDGBNX-UHFFFAOYSA-N 290.794 4.625 0 1 CJAF c1ccc(OCCCCOc2cccc3occc23)cc1 43068601 BVNFAUAGGNZVBN-UHFFFAOYSA-N 282.339 4.671 0 1 CJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(Cl)cc1 49088072 LQMWNKHHGRDBKL-UHOFOFEASA-N 293.838 4.531 0 1 CJAF CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(O)CC3=CC[C@H]12 86051977 KRVFOGYBUVKPJD-BURFUSLBSA-N 262.437 4.700 0 1 CJAF c1ccc(-c2c[nH]cc2-c2cc3c4c(cccc4n2)CC3)cc1 587211590 HSUVUQAKRHAQLK-UHFFFAOYSA-N 296.373 4.996 0 1 CJAF CC[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587523299 LAQIPAHVRJDZAA-LJQANCHMSA-N 286.415 4.726 0 1 CJAF CCOc1ccc2c(Nc3cccc(F)c3)ccnc2c1 1857556316 FBAHAIAHDVYFQO-UHFFFAOYSA-N 282.318 4.516 0 1 CJAF COc1ccc(NCC[C@@H](C)[C@H]2CC=C(C)CC2)cc1 49112854 QNUNQLPUAARBBB-CVEARBPZSA-N 273.420 4.880 0 1 CJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/C(=O)O)C=C3CC[C@H]12 238733980 PXYGDTSYXNAVPM-XZXHNHHKSA-N 288.431 4.960 0 1 CJAF CC(C)c1c(-c2ccccn2)nc2cccc3c2c1CC3 587213073 STEGHRXEIHAUFF-UHFFFAOYSA-N 274.367 4.519 0 1 CJAF CCc1c(-c2cccnc2)[nH]c2c(C)cc(Cl)cc12 587625173 DKJGJXTYHZKVBN-UHFFFAOYSA-N 270.763 4.754 0 1 CJAF c1ccc(CCCCCN2CCc3ccccc3CC2)cc1 1857646802 BQCRBCREDDLZFF-UHFFFAOYSA-N 293.454 4.500 0 1 CJAF CCN(CC)C(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 13782725 FJSINKNDNMICPY-FOCLMDBBSA-N 293.410 4.625 0 1 CJAF Cc1ccc(O)cc1C(C)(C)C(C)(C)c1cc(O)ccc1C 28756478 NGEWYNUGRUOSKE-UHFFFAOYSA-N 298.426 4.970 0 1 CJAF Cc1ccc(-c2cc(N[C@H](C)c3ccccc3)ncn2)cc1 82161164 BMHUCXPXDGBCPE-OAHLLOKOSA-N 289.382 4.625 0 1 CJAF Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2C)o1 95591111 CHBFJOQURYCDFQ-UHFFFAOYSA-N 280.323 4.642 0 1 CJAF CCc1cc2cc(C(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)ccc2nc1C 100996394 JDFWQYOHYDSAAI-DDUZABMNSA-N 293.410 4.725 0 1 CJAF c1ccc([C@H]2Oc3ccccc3[C@H]2c2ccccc2)cc1 143150478 RJEIGGKOSBWZIK-WOJBJXKFSA-N 272.347 4.952 0 1 CJAF Fc1cc(F)c2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586881899 WUWWGPXPZSJQIS-UHFFFAOYSA-N 284.309 4.776 0 1 CJAF FC(F)(F)c1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1 586901580 NSHICCVZCSAUIV-UHFFFAOYSA-N 292.260 4.719 0 1 CJAF CC(C)(C)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587023045 IJURSTXVUVNLQP-UHFFFAOYSA-N 291.807 4.637 0 1 CJAF FC(F)(F)c1cccc2[nH]c(-c3ccc(Cl)cc3)nc12 587069382 JHBXLILYBBDXJY-UHFFFAOYSA-N 296.679 4.902 0 1 CJAF CC(=O)CCC=C(C)CCC(=O)[C@]1(C)CC[C@H]1C(C)C 2356534259 IGJMOONLKHMHNY-FUHWJXTLSA-N 278.436 4.724 0 1 CJAF Cc1cc(C)c2c(c1)[C@@H](Nc1nc3ccccc3[nH]1)CCC2 40866208 HDRJYUOXDGFTLC-INIZCTEOSA-N 291.398 4.669 0 1 CJAF CC(C)(C)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1 95562476 NZKIRBYNYIFAFD-SNAWJCMRSA-N 268.356 4.566 0 1 CJAF O=C(Oc1cccc2oc(C3CC3)cc12)c1ccccc1 96922087 ZDLOUOLRNQHIHP-UHFFFAOYSA-N 278.307 4.529 0 1 CJAF Cc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)o1 586903023 KUVSRUHUGTXVJE-UHFFFAOYSA-N 292.313 4.937 0 1 CJAF CSCC(C)(C)c1nc2cccc(C(C)(C)C)c2[nH]1 586969476 SQXPGXWHTBCGMN-UHFFFAOYSA-N 276.449 4.501 0 1 CJAF CCCCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587483620 RDLFZHQUFSJOCB-ZDUSSCGKSA-N 290.403 4.649 0 1 CJAF Cc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1C 587961436 RJFOGBPLQZBGNV-HOTGVXAUSA-N 276.383 4.526 0 1 CJAF C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13CC(=O)[C@H](CC[C@@H]12)C3 25756856 ZUHATORLUREVSD-BMPBXIOVSA-N 282.383 4.566 0 1 CJAF c1ccc(-c2ccc3c(-c4ccncc4)c[nH]c3c2)cc1 36338560 QPUYBWAAFGEKSG-UHFFFAOYSA-N 270.335 4.897 0 1 CJAF in-vivo Cc1ccc(NC2=NCCC3(CCCCC3)S2)cc1 169308898 HRKHXUPHZVHKJA-UHFFFAOYSA-N 274.433 4.603 0 1 CJAF Cc1c(Cl)ccc2nc(-c3cc(S)ccc3F)[nH]c12 587140642 HHRYASZVTRPZCG-UHFFFAOYSA-N 292.766 4.620 0 1 CJAF Cc1sccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532012 OFWPJDDGYQXRRQ-QGZVFWFLSA-N 298.407 4.642 0 1 CJAF C[C@H]1CC[C@@](C)(COC(=O)C=Cc2ccccc2)C1(C)C 2356664025 DRXRWHPQFAJDFQ-KXBFYZLASA-N 286.415 4.705 0 1 CJAF Clc1ccc([C@@H](C2CCCC2)[C@@H]2CCCCN2)cc1 35090474 ZHNMSSREJSABQA-DLBZAZTESA-N 277.839 4.756 0 1 CJAF in-vitro CCC[C@]1(C2=CCc3ccccc32)Cc2ccccc2C1=O 45286635 CNXXWBOFFJQOKR-OAQYLSRUSA-N 288.390 4.852 0 1 CJAF C[C@H](c1ccc(-c2cccc3ccccc23)nc1)n1ccnc1 96282885 ZSGQKBWJAXFBSD-OAHLLOKOSA-N 299.377 4.708 0 1 CJAF CC[C@H](Oc1ccccc1F)c1nc2cc(C)cc(C)c2[nH]1 587156544 VCLMOOPCERYIHK-HNNXBMFYSA-N 298.361 4.849 0 1 CJAF CC(C)[C@@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522606 GCCLGBAARMVIBC-PXNSSMCTSA-N 298.426 4.726 0 1 CJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533923 ZDFPFLOACZTMSS-MRXNPFEDSA-N 298.407 4.642 0 1 CJAF Fc1cc(F)c2[nH]c3cc(C(F)(F)F)ccc3c2c1F 653688971 DEIPZBJCQQYWNI-UHFFFAOYSA-N 289.178 4.757 0 1 CJAF CC(C)=CCCC(C)=CCc1cc(O)cc(C)c1O 2356634759 LGRVGDNKSIUIMK-UHFFFAOYSA-N 260.377 4.641 0 1 CJAF CC1=C[C@@]23CC[C@@H]4C(C)(C)C[C@H](O)C[C@]4(C)[C@@H]2CC[C@H]1C3 2356725169 KMRGROLDAASNIW-JMCXLBPQSA-N 288.475 4.946 0 1 CJAF CC(C)c1cccc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1 26840793 JFTSEFMQALEAKR-GFCCVEGCSA-N 286.346 4.804 0 1 CJAF Cc1ccc(O)cc1[C@@H](C)[C@@H](C)c1cc(O)ccc1C 27896255 YAQCSNHDXPFUHQ-OKILXGFUSA-N 270.372 4.622 0 1 CJAF Cc1ccc2ccccc2c1-c1nc2c(Cl)ccnc2[nH]1 586882827 BNKLOFFIUZTYAZ-UHFFFAOYSA-N 293.757 4.740 0 1 CJAF c1cc2c3c(cc(-c4cc5c(s4)CCC5)nc3c1)CC2 587361522 VHZFQBDWVLVGDW-UHFFFAOYSA-N 277.392 4.551 0 1 CJAF CCCc1c(O)ccc2c1O[C@@](C)(CCC(C)C)CC2=O 587490002 QKIZMOOTDPYXGT-SFHVURJKSA-N 290.403 4.505 0 1 CJAF CCCCC[C@H](C)NCc1coc(-c2cccc(F)c2)n1 72102286 ZLYGLWDVLQXXCC-ZDUSSCGKSA-N 290.382 4.539 0 1 CJAF CCCOc1cc(C)cc(Oc2cc(C)cc(O)c2)c1 95589882 DWHQJDOAZAHZBC-UHFFFAOYSA-N 272.344 4.590 0 1 CJAF Fc1ccc2c(Cc3ccccc3)c(C(F)(F)F)[nH]c2c1 587633977 RJMWEYTZKURQKL-UHFFFAOYSA-N 293.263 4.917 0 1 CJAF Clc1ccc(C=Cc2ccccn2)c(Cl)c1 1857622939 RKOSAWWBEHBDKH-UHFFFAOYSA-N 250.128 4.559 0 1 CJAF C[C@H](CCCC(C)(C)O)[C@@H]1CCC[C@@H]2[C@@H](O)CCC[C@]21C 2356500793 BRWXURSCYVKCRS-BCDMZGRMSA-N 296.495 4.531 0 1 CJAF C/C(=C\Cl)C/C=C\CCCC[C@@H]1CC=CC(=O)O1 209526599 VLBAJBDZRVUUIE-TXORWMRBSA-N 268.784 4.507 0 1 CJAF C1=CC2(CCCCC2)Cc2c1nc1cccc3c1c2CC3 587215543 QCNWJMLWRBOTLI-UHFFFAOYSA-N 275.395 4.853 0 1 CJAF Cc1sccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532011 OFWPJDDGYQXRRQ-KRWDZBQOSA-N 298.407 4.642 0 1 CJAF COc1cc(C)ccc1-c1nc2cc3ccccc3cc2[nH]1 587925201 JVVRERSRYNIFSJ-UHFFFAOYSA-N 288.350 4.700 0 1 CJAF COc1ccc(-c2cc(=S)c3ccccc3o2)cc1 1011200 VNYCDMLKRQOQKQ-UHFFFAOYSA-N 268.337 4.838 0 1 CJAF in-vivo CCCCc1nc(NCc2ccccc2)c2sccc2n1 13781369 DVDMKLDPYXVOQQ-UHFFFAOYSA-N 297.427 4.646 0 1 CJAF OCc1ccc2nc3c(cc2c1)-c1cccc2cccc-3c12 34318878 QFFFZFZBAGCHOX-UHFFFAOYSA-N 283.330 4.528 0 1 CJAF CN1CCCC[C@@H]1CCN(c1ccccc1)c1ccccc1 43197400 QSTKQWKOXHPARV-GOSISDBHSA-N 294.442 4.699 0 1 CJAF CCN(CC)Cc1cn(CC=C(C)C)c2ccc(F)cc12 64540163 NLMVYAVSGYCVBC-UHFFFAOYSA-N 288.410 4.588 0 1 CJAF CC(=O)O[C@@H]1/C=C\C(C)(C)C/C=C(/C)CC/C=C\1C 169369121 XPXNFGPYKOTDBB-DFPOQCDISA-N 262.393 4.577 0 1 CJAF Cc1cc(O)cc2c1N[C@](C)(CCCC(C)C)CC2 299854654 AIEHBTHTPYRZCQ-QGZVFWFLSA-N 261.409 4.644 0 1 CJAF CC(C)(C)c1cccc2nc(-c3ncccc3Cl)[nH]c12 587064557 CYOCIZKPTUZPJR-UHFFFAOYSA-N 285.778 4.576 0 1 CJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1 587966453 GFMLNOLLWGSYEY-MWLCHTKSSA-N 296.292 4.531 0 1 CJAF CC(C)=CCC/C(C)=C/C=C/C(=O)N(C(C)C)C(C)C 40893096 IHAPHFBUSDTCTK-PPIKXHHKSA-N 277.452 4.881 0 1 CJAF Nc1cc(-c2ccc3ccccc3c2)nc2ccccc12 45195950 PVPAEFVZAVHINA-UHFFFAOYSA-N 270.335 4.637 0 1 CJAF CCCC[C@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1 95577486 ZFTZUZIIFJHHDJ-XJKSGUPXSA-N 252.398 4.635 0 1 CJAF Fc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1F 586880561 MLZVSGDYRQMAIJ-UHFFFAOYSA-N 284.309 4.776 0 1 CJAF CC1=CN(c2c(C)cc(O)cc2C)C=C2[C]1CC[C@H]2C 2356833337 PXMVBJQLHJUYBK-LLVKDONJSA-N 268.380 4.621 0 1 CJAF OCCCCCCCCCCCCCc1cccnc1 36407039 SAHJYCMEMRPITN-UHFFFAOYSA-N 277.452 4.908 0 1 CJAF CC(C)=CCc1cccc2c1O[C@H](c1ccccc1)CC2=O 103292567 MBGNZLGXZSBWOJ-IBGZPJMESA-N 292.378 4.902 0 1 CJAF Clc1ccccc1-c1cc2c3c(cccc3n1)CC2 587209613 UKFKIHPURNFWEI-UHFFFAOYSA-N 265.743 4.654 0 1 CJAF Oc1nc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1 1772572050 NCOBCFSGBXQKNL-UHFFFAOYSA-N 298.345 4.669 0 1 CJAF COC(=N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1 1857536408 MXOSRWIXWBYSSJ-UHFFFAOYSA-N 277.323 4.585 0 1 CJAF Cc1ccc(-c2cc(N)cc3nc(-c4ccco4)oc23)cc1 1857771332 PAEQOPLSFHWCHW-UHFFFAOYSA-N 290.322 4.645 0 1 CJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@H]1CC[C@H]2O 2356321065 KJOGOLSOEXXZDR-RUOITVIXSA-N 292.438 4.648 0 1 CJAF CC(=O)OCC(C)=CCC[C@@H](C)C1=CC=C(C)CC1 2356511103 YMXKOSQCKRGYRW-OAHLLOKOSA-N 262.393 4.579 0 1 CJAF Clc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1 29237398 ZKZJXUCKRNARPU-ROUUACIJSA-N 283.802 4.622 0 1 CJAF c1ccc(-c2ccc3c(c2)[C@H]2CN[C@@H](C3)c3ccccc32)cc1 29568355 GBGHMSHQSMNGHA-VXKWHMMOSA-N 297.401 4.686 0 1 CJAF CC[C@]1(C)COc2ccc(C(=O)CCCC3CC3)cc21 36126927 JPIGIUVXKZACAJ-GOSISDBHSA-N 272.388 4.510 0 1 CJAF CCc1cc2cc(C(=O)[C@H]3C[C@H]4CC[C@H]3C4)ccc2nc1C 253637570 JDFWQYOHYDSAAI-YEWWUXTCSA-N 293.410 4.725 0 1 CJAF Cc1cccc2nc([C@H](C)SCc3ccccc3)[nH]c12 586963704 QHVMHLORQPDMNG-ZDUSSCGKSA-N 282.412 4.866 0 1 CJAF C=CC(=O)NC(C)(C)c1c(C)[nH]c2ccc([C@@H](C)CC)cc12 587643999 YRFVSGXECLPZMV-LBPRGKRZSA-N 298.430 4.527 0 1 CJAF C/C(=C/c1nc2c(Cl)ccnc2[nH]1)C1CCCCC1 587968519 RIDBVORJHGDWSM-KTKRTIGZSA-N 275.783 4.595 0 1 CJAF c1ccc([C@H](CNC2CCCC2)C2CCCCC2)cc1 27767461 KCMPVJKMJSBIAS-IBGZPJMESA-N 271.448 4.883 0 1 CJAF CCCCNCc1coc(-c2ccc(C(C)(C)C)cc2)n1 72180416 CFLPQXRVPJQYMY-UHFFFAOYSA-N 286.419 4.529 0 1 CJAF CCCCCCc1csc2cc(C(=O)O)sc12 73162602 UFISGCZAXADFTA-UHFFFAOYSA-N 268.403 4.784 0 1 CJAF CCOC(=O)/C=C(C)/C=C\C=C(C)\C=C\C1=C[C@@H]2CC[C@H]1C2 169289745 SEZIHFJWRIWQIK-QACNDZPDSA-N 298.426 4.911 0 1 CJAF C/C=C/c1cc(OC)c2oc(-c3ccc(O)cc3)cc2c1 238752565 FKFOKMFTSLBPAJ-ONEGZZNKSA-N 280.323 4.847 0 1 CJAF Cc1ccc(C)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc12 587151453 HXBUHPLOFFNKQG-STQMWFEESA-N 298.336 4.729 0 1 CJAF O=C(O)c1ccc(/C=C/c2cccc(C(F)(F)F)c2)cc1 1772633327 SZBYBWDSVABFBN-SNAWJCMRSA-N 292.256 4.574 0 1 CJAF CCCCCc1ccc(C(=O)CCCC)c(=S)[nH]1 13556225 NXHXERIVVTUBED-UHFFFAOYSA-N 265.422 4.850 0 3 CJAF CC(C)=CCc1cc(C/C=C/c2ccccc2)c(O)cc1O 15204408 RCSFMPXDKAMTJI-RMKNXTFCSA-N 294.394 4.862 0 1 CJAF Cc1ccc([C@@H]2c3ccccc3[C@@H]3[C@H]2CCCN3C)cc1 27437344 PSEXRWOPAVOORM-XUVXKRRUSA-N 277.411 4.523 0 1 CJAF CC1=CC(C)(C)Nc2ccc(OCCc3ccccc3)cc21 45302136 QVSGYTBNUUTPOY-UHFFFAOYSA-N 293.410 4.916 0 1 CJAF C/C=C1/C[C@@H]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CCO 238762770 WABKNLBUUDPICD-GUGRMXJCSA-N 295.426 4.553 0 1 CJAF Fc1ccc(-c2cnc3cc(-c4ccccc4)ccn23)cc1 299864935 SFJNJQXGLFBUFA-UHFFFAOYSA-N 288.325 4.807 0 1 CJAF Cc1cc(F)c2[nH]c(-c3csc4ccc(O)cc34)nc2c1 587033633 YDPDHNGFTQOLSY-UHFFFAOYSA-N 298.342 4.598 0 1 CJAF CCCC[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C 27556155 BGNPBRDPWFXAKX-YRXWBPOGSA-N 271.448 4.752 0 1 CJAF Fc1ccc(/C=C/c2nc3cccc(Cl)c3[nH]2)c(F)c1 587149186 MTLHERWFVSFKQC-FNORWQNLSA-N 290.700 4.665 0 1 CJAF O=C(c1cccc(F)c1F)c1coc2ccc(Cl)cc12 587278236 KONHVUURZSRGKK-UHFFFAOYSA-N 292.668 4.595 0 1 CJAF Cc1[nH]c2cc(Cl)c(F)cc2c1Cc1ccccc1F 587629673 WUMRMFABANMBMF-UHFFFAOYSA-N 291.728 4.999 0 1 CJAF COc1cc2nc(CC3CCCCCC3)[nH]c2cc1Cl 587961361 SKJIOFLXBQAPSD-UHFFFAOYSA-N 292.810 4.738 0 1 CJAF Cc1ccccc1NCCc1cccc(C(F)(F)F)c1 26741276 BQPASPRNPISTIP-UHFFFAOYSA-N 279.305 4.668 0 1 CJAF Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)[C@@H](C)CC3 26946618 VPCQDRWWNWMTLR-ZBEGNZNMSA-N 264.368 4.590 0 1 CJAF CC(=O)c1cc2oc3ccccc3c2c2c1OC(C)(C)CC2 28873369 GUEIYJHVLDDBTF-UHFFFAOYSA-N 294.350 4.892 0 1 CJAF Clc1ccc([C@@H](Cc2ccccc2)[C@H]2CCCCN2)cc1 35090450 SOCRIYWOGGANHT-RTBURBONSA-N 299.845 4.808 0 1 CJAF in-vitro Brc1ccc([C@@H]2C=Cc3ccccc32)cc1 38142967 SLFBCZGVEBIOFR-HNNXBMFYSA-N 271.157 4.608 0 1 CJAF Cc1csc(Cl)c1C(=O)c1coc2ccccc12 587281138 XVTREDVKDCKILV-UHFFFAOYSA-N 276.744 4.687 0 1 CJAF C[C@H]1[C@H](C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522020 FBDXQWNFFOGRQK-LAPQFRIASA-N 298.426 4.726 0 1 CJAF CC(C)(Cl)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587008895 RIFUCPIAPABAIX-UHFFFAOYSA-N 294.729 4.649 0 1 CJAF Cc1cc2nc(C(C)(C)c3ccccc3C)[nH]c2cc1C 587955891 WAQAFSBPRHBMDZ-UHFFFAOYSA-N 278.399 4.814 0 1 CJAF CC/C(=C\c1nc2cc(Cl)ncc2[nH]1)c1ccc(C)cc1 587968026 RUBQGIACVIQZGV-XYOKQWHBSA-N 297.789 4.870 0 1 CJAF C[C@@]12CCC[C@@](O)(C1)[C@H]1CC3(CCCCC3)[C@H]1CC2 2356370164 YLNZOIICDRELJY-NBOOPKSLSA-N 262.437 4.678 0 1 CJAF CCC=CC[C@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)O 2356666557 BZXZFDKIRZBJEP-JKSUJKDBSA-N 294.435 4.753 0 1 CJAF Cc1cccc(C)c1[C@@H](OCCN(C)C)C1CCCCC1 377894 IJGCPZWDASZGQN-IBGZPJMESA-N 289.463 4.503 0 3 CJAF C(=C/c1ccco1)\c1cccc(/C=C/c2ccco2)n1 5596705 VBUKZZMUUHZWFU-GFULKKFKSA-N 263.296 4.608 0 1 CJAF C[C@]12CCC(C#N)=C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6469384 IVLQRWRPYXOGKI-JMCXLBPQSA-N 297.442 4.658 0 1 CJAF biogenic CC(C)/C=C/c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 238784390 GTHTULRYFSNGJM-JLVHPEPXSA-N 296.366 4.643 0 1 CJAF CC(C)(C)c1cccc2nc(-c3ccoc3C3CC3)[nH]c12 586902403 YWLCBVTXFZIIHB-UHFFFAOYSA-N 280.371 4.998 0 1 CJAF CNc1c(F)cccc1-c1nc2ccc(C(C)(C)C)cc2[nH]1 587135913 RSSJEKPRQPINED-UHFFFAOYSA-N 297.377 4.708 0 1 CJAF C(=C/C1CCCCC1)\c1cc2c3c(cccc3n1)CC2 587213187 GYYLQBRSVXUGGG-FMIVXFBMSA-N 263.384 4.927 0 1 CJAF CCCC/C=C\c1nc2cccc(C(F)(F)F)c2[nH]1 587965445 LZYDOKCNZYHJKZ-UITAMQMPSA-N 268.282 4.785 0 1 CJAF CC(C)=CCC[C@H](C)CCSCC(=O)C(F)(F)F 13859390 BPUJYSBIXUTRRS-NSHDSACASA-N 282.371 4.624 0 1 CJAF C[C@@H]1CCCCCCCCCCCCC(=O)OC1 14592616 BXUAFPXADZNGNU-OAHLLOKOSA-N 254.414 4.861 0 1 CJAF CCCC[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4 587214701 DIQUAOFBHLUBSP-CYBMUJFWSA-N 265.400 4.629 0 1 CJAF CCn1nc(-c2cccc3ccccc23)cc1-c1ccccn1 1772613129 MOEDUIKNWFDIJD-UHFFFAOYSA-N 299.377 4.785 0 1 CJAF CCc1c(C)c(O)cc2c1C=C[C@@H]1C(C)(C)C(=O)CC[C@]21C 2356384207 DMVZODUXMROKNM-YLJYHZDGSA-N 298.426 4.553 0 1 CJAF CCC1=C(c2ccc(O)cc2)[C@@H](CC)c2cc(O)ccc21 13555421 UITYJROEGAFMRK-INIZCTEOSA-N 280.367 4.926 0 1 CJAF CO[C@@H](c1ccc(C)cc1)c1nc2c(cc1C)CCCCC2 13602733 ZZUAHXPPFNKYMD-FQEVSTJZSA-N 295.426 4.703 0 1 CJAF Clc1cccc2c1CCC[C@@H]2Nc1nc2ccccc2[nH]1 40847409 JXQZLHYWQBGVOS-AWEZNQCLSA-N 297.789 4.706 0 1 CJAF COc1ccccc1-c1cc(=O)c2cc(C(C)C)ccc2o1 58591146 XDKIKARPPWBHHB-UHFFFAOYSA-N 294.350 4.592 0 1 CJAF C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3CCC[C@@H](O)[C@]3(C)[C@H]1CC2 65731603 RNOLETRRDQZDSM-SLMGBJJTSA-N 276.464 4.780 0 1 CJAF in-vitro Cc1ccc(-c2ccc(Cl)cc2[C@H]2CCNC2)cc1C 96175959 KKZGJYKQPRGNLC-HNNXBMFYSA-N 285.818 4.701 0 1 CJAF COc1cc2c(cc1C)[nH]c1c3c(ccc12)OC(C)(C)C=C3 238752347 XCQMZGIZEPFTLH-UHFFFAOYSA-N 293.366 4.822 0 1 CJAF Cc1cnc2[nH]c(-c3c(C)cccc3-c3ccccc3)nc2c1 586878585 KIDJTAUIGCCBJS-UHFFFAOYSA-N 299.377 4.909 0 1 CJAF Cc1ccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c2n1 586878965 NDXKJJXFIQRHDX-UHFFFAOYSA-N 299.377 4.909 0 1 CJAF CCCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522473 HVSDWKCLMRQFGL-LJQANCHMSA-N 286.415 4.870 0 1 CJAF Oc1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12 587629115 UZQRGIPVTGUOCB-UHFFFAOYSA-N 296.128 4.986 0 1 CJAF Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cccc(F)c12 587633644 IHRSXPMLUAHLMJ-UHFFFAOYSA-N 291.272 4.884 0 1 CJAF Fc1ccc(-c2csc(CC3CCCC3)n2)cc1 587922526 DWHPBLFXKIEQTL-UHFFFAOYSA-N 261.365 4.682 0 1 CJAF CC(=CCC[C@@H](C)O)CCC=C(C)CC(=O)CC(C)C 2356376674 XWPVKPKUCAMTKK-QGZVFWFLSA-N 280.452 4.826 0 1 CJAF CCOC(=O)/C=C(C)/C=C/C[C@H](C)CC[C@@H](OC)C(C)C 29314136 CKNSGKUDHZTRIO-VJJJFEDKSA-N 296.451 4.529 0 1 CJAF Cc1cc(CN[C@@H](c2ccccc2)C2CCC2)cc(C)c1O 45194919 OTZKSLHTIQYHMQ-IBGZPJMESA-N 295.426 4.640 0 1 CJAF CC(C)=CCC/C(C)=C/COc1ccc2oc(=O)ccc2c1 84732453 ASOZJNAYLSJYEJ-RVDMUPIBSA-N 298.382 4.865 0 1 CJAF CCCCCCc1ccc(-c2nc(N)[nH]c2CC(C)C)cc1 84741524 MZKVAAUJANVFGL-UHFFFAOYSA-N 299.462 4.980 0 1 CJAF C/C=C1/C2=COC[C@@H]2CC(=O)[C@@H]1[C@@]1(C)CCCC(C)(C)C1 140426657 YUROPXDMNXQDNI-JLWXODRVSA-N 288.431 4.659 0 1 CJAF Cc1cc2[nH]c([C@@H](C)SCc3ccccc3)nc2c(C)n1 586963451 OAVWVWVNQDDYBT-CYBMUJFWSA-N 297.427 4.569 0 1 CJAF O=C(c1cccc(Cl)c1)c1coc2ccc(Cl)cc12 587278221 JVALLBZUALZUOW-UHFFFAOYSA-N 291.133 4.971 0 1 CJAF CCc1c(C)c(O)cc2c1C=C[C@H]1C(C)(C)C(=O)CC[C@@]21C 2356384206 DMVZODUXMROKNM-PXNSSMCTSA-N 298.426 4.553 0 1 CJAF C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1 15924716 IMIFTEWYBAUCRG-INIZCTEOSA-N 299.462 4.519 0 3 CJAF Cc1cc(C)cc(Nc2nc(-c3ccncc3)cs2)c1 45302647 MCWAGEPWOLGVIE-UHFFFAOYSA-N 281.384 4.566 0 1 CJAF Cc1cc(/C=C2/C(=O)Nc3ccccc32)c2cccccc1-2 64539555 VPBCZAHOASOEIJ-LDADJPATSA-N 285.346 4.593 0 1 CJAF CN(C)Cc1c(-c2ccccc2)sc2ccccc12 169319165 WWSZQPOMKUFNPU-UHFFFAOYSA-N 267.397 4.630 0 1 CJAF CCC(=N)Nc1ccc(OC)c(CSC2CCCC2)c1 169352359 MUILTTUKMMSJIM-UHFFFAOYSA-N 292.448 4.670 0 1 CJAF CC(C)(C)c1cccc2nc(-c3ccc(F)c(F)c3)[nH]c12 587145342 LHFPXIPEWWETSY-UHFFFAOYSA-N 286.325 4.806 0 1 CJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1csc(C)c1 963245140 ZVKHKXNUFRVMGH-AUUYWEPGSA-N 299.483 4.977 0 1 CJAF C=C(c1ccc2c(ccn2C)c1)c1ccnc2ccccc12 1857548264 DOBSSXHPRHXMGH-UHFFFAOYSA-N 284.362 4.788 0 1 CJAF CC(=O)Oc1ccc(/C=C/c2ccc3ccccc3c2)cc1 28113461 MBBMFPMKLBFXLT-VOTSOKGWSA-N 288.346 4.936 0 1 CJAF CCCc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 29128887 IOPPNFXQPPLYDJ-UHFFFAOYSA-N 298.430 4.610 0 1 CJAF CC(C)COc1cc(-c2ccccc2)nc2ccccc12 34412353 XGPXPULGQFCXBL-UHFFFAOYSA-N 277.367 4.937 0 1 CJAF CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(N=S)[C@@H]2CC1 84615450 NBLCYHOPKZIVLV-KBUPBQIOSA-N 251.439 4.514 0 1 CJAF Fc1cc(Cl)cc2[nH]c(-c3ccc(Cl)cc3)nc12 587068509 BZCDGDFBABMRIS-UHFFFAOYSA-N 281.117 4.676 0 1 CJAF CC(C)[C@H]1CCc2nc3cccc4c3c(c2[C@@H]1C)CC4 587215919 WRURBPZKZBCBSM-TZMCWYRMSA-N 265.400 4.655 0 1 CJAF CCCCCC[C@H](O)C=CC=CCCCCCCC(=O)O 2356519353 XTLVZNQEJRQDTP-KRWDZBQOSA-N 296.451 4.855 0 1 CJAF O=C(O)CCCCCCCC=CCC=CCCCCCO 2356534868 KPBOLLJJMHIJPH-UHFFFAOYSA-N 296.451 4.857 0 1 CJAF CCCC=C[C@H](CC)C[C@H]1C=C(CC)C(=CC(=O)OC)O1 2356780394 VEFWVOKQOAMEEI-HOCLYGCPSA-N 292.419 4.551 0 1 CJAF