smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)CC[C@H]1Sc2ccccc2Sc2ccccc21 347759 LIABTKMSNBPDSF-OAHLLOKOSA-N 301.480 4.936 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCCc1ccccc1 978634 NVKJJLOASZCIGJ-HXUWFJFHSA-N 304.437 4.686 0 1 DJAF Oc1cc(-c2cn3c(n2)sc2ccccc23)ccc1Cl 27307382 IPBFEKWXKVTISK-UHFFFAOYSA-N 300.770 4.575 0 1 DJAF CCCN1Cc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1 27749008 NQUUNYZAXULAGM-UHFFFAOYSA-N 312.363 4.634 0 1 DJAF COc1cc(/C=C/c2cccc(Oc3ccccc3)c2)oc(=O)c1 82156436 MRYPIYDPVCUZPN-ZHACJKMWSA-N 320.344 4.611 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CCC4=CC(=O)O[C@@H]4O[C@@]3(C)CC[C@H]12 238787953 PUNKHEBEHDZNSB-XCVIRLNASA-N 318.457 4.607 0 1 DJAF CC(C)=CCCC1=CC[C@H](/C(C)=C/CC/C(C)=C\CO)OC1=O 523042411 PSWJKRAGHBXOTJ-ZJGUDOQTSA-N 318.457 4.640 0 1 DJAF biogenic C[C@H](Sc1ncccn1)c1nc2ccc(C(C)(C)C)cc2[nH]1 586961208 GIRQFYDYUSKJRY-NSHDSACASA-N 312.442 4.504 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(C)c(C)cc2[nH]1 587934814 OVFKOHHBAFCXKS-UHFFFAOYSA-N 318.420 4.761 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(F)c(C)c2C)N1 962939587 BOSBXTZKFDRXRK-XOBRGWDASA-N 322.427 4.938 0 1 DJAF O=C(c1ccc(Nc2nc3ccc(F)cc3s2)cc1)C1CC1 1857603751 XNIDAIVXZKBHNZ-UHFFFAOYSA-N 312.369 4.772 0 1 DJAF C[C@@H]1C[C@H](C(=O)Nc2nc3c(F)cccc3s2)CC(C)(C)C1 1857655892 ZBJLZOPFSXBZQP-MNOVXSKESA-N 320.433 4.836 0 1 DJAF CC1=CC=C(C(C)C)[C@@H](O)CC(C)=CCC[C@@](C)(O)C=CC1 2356466314 AQVHYEBSJKJJQJ-PMACEKPBSA-N 304.474 4.704 0 1 DJAF CC1=CC=C2CCC(=C[C@H](O)CC(C)=CCC1)COC2(C)C 2356801022 QJPQYWMDYZDSCU-LJQANCHMSA-N 302.458 4.866 0 1 DJAF CC1=CC=C(C(C)(C)O)CC=C(C)[C@@H](O)CCC(C)=CCC1 2356853847 RJQFGKWBZKJIGE-IBGZPJMESA-N 304.474 4.848 0 1 DJAF CNCC[C@H](Oc1cccc2ccccc12)c1ccc(F)cc1 13588059 FJIWMGGJQBHZKG-IBGZPJMESA-N 309.384 4.709 0 1 DJAF CC1=C2C[C@H]3O[C@]3(C)CC/C=C(\C)CCC/C(C)=C/[C@@H]2OC1=O 15154470 ISKFGXBHTRFKOF-YVYZIZKDSA-N 316.441 4.633 0 1 DJAF CCCCCC(=O)c1ccc(OCCCC2CCNCC2)cc1 26164140 NVIZWIWXLJHTMX-UHFFFAOYSA-N 317.473 4.608 0 1 DJAF CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 29481112 VTUWUYTVHRWRGM-GUYCJALGSA-N 322.235 4.837 0 1 DJAF COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc(OC)c1 40379128 KAXDUHWEDZVLIH-ARJAWSKDSA-N 312.390 4.795 0 1 DJAF CC1=C(c2ccccc2)N2C(=N[C@@H]3c4ccccc4CC[C@H]32)S1 49589861 YPRUIGBGUYVZBV-QZTJIDSGSA-N 318.445 4.850 0 1 DJAF Cn1c2ccccc2c2cc3c(cc21)OCN(c1ccccc1)C3 49808175 XZQDWOGIWQQAGE-UHFFFAOYSA-N 314.388 4.688 0 1 DJAF CC(C)Oc1cc(-c2ccc(N(C)C)cc2)nc2ccccc12 73280167 LZCHVOKXAAYWSS-UHFFFAOYSA-N 306.409 4.755 0 1 DJAF c1ccc(C2=NCCN2Cc2ccc(-c3ccccc3)cc2)cc1 103198320 CXYLQOGESGVEFI-UHFFFAOYSA-N 312.416 4.616 0 1 DJAF CC(=O)OC/C=C(\C)CC/C=C(/C)CC/C=C(\C)COC(C)=O 238763570 BJRRAOBNPCAUSZ-XFEHWGCWSA-N 322.445 4.512 0 1 DJAF CC[C@]1(c2ccc(C(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587404256 VTQDMGWGDGDHTO-OAQYLSRUSA-N 323.436 4.971 0 1 DJAF Cc1ccc(Cl)c(COc2ccc(CCC(=O)O)cc2C)c1 1772657526 RQLQWLCWDOKRGT-UHFFFAOYSA-N 318.800 4.553 0 1 DJAF COc1ccc2c(c1)[C@H]1CCCN(CCc3ccccc3)[C@@H]2C1 27523716 OBYSMWXDYKYWAZ-LAUBAEHRSA-N 307.437 4.562 0 1 DJAF CC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H](CCO)C[C@H]3CC[C@]12C 34531736 FCJFBYQAMNQGPO-HEYXFABWSA-N 308.506 4.795 0 1 DJAF CC(=O)OCCCCCCCCCCCOc1cccnc1 84708819 JEGUJWWFYJIOPU-UHFFFAOYSA-N 307.434 4.534 0 1 DJAF CCc1cc(OCc2nc3cc(C)cc(F)c3[nH]2)ccc1Cl 587052974 WJVAQVLWFFJYBW-UHFFFAOYSA-N 318.779 4.805 0 1 DJAF COc1ccc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c2c1 587170960 HGMGPDZKNLOOAG-LLVKDONJSA-N 316.401 4.606 0 1 DJAF COc1cc2c3c(c1)O[C@](CCC(C)C)(C(C)(C)C)[C@@H](C2)C3=O 587444522 TZXRLLZQBFSRRJ-YWZLYKJASA-N 316.441 4.664 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C1CCC(C)CC1)CC2=O 587477550 CXWJOTISSGDFRA-PWGQDJSOSA-N 302.414 4.505 0 1 DJAF Cc1cc(C)n(C[C@H](C)c2nc(-c3ccc(F)cc3)cs2)n1 587922198 LFPPZAUFOUHGCP-NSHDSACASA-N 315.417 4.566 0 1 DJAF Cc1ccc(Cc2c(-c3cnccn3)ssc2=S)cc1 653851517 BLQGVKANCRLAMR-UHFFFAOYSA-N 316.476 4.895 0 1 DJAF Cc1ccc(N=c2[nH]c(-c3sc(C)nc3C)cs2)c(C)c1 1857571443 MLFGFYZPPJEPDH-UHFFFAOYSA-N 315.467 4.666 0 1 DJAF CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CCCC(C)=C[C@H]1O 2356451774 QXRCMBJQDNNQTD-AQNXPRMDSA-N 306.490 4.928 0 1 DJAF CC(=CC(=O)O)CCC1=C(C)CC[C@@H]2[C@@](C)(CO)CCC[C@]12C 2356781248 IEDIENBCQANOEY-MISYRCLQSA-N 320.473 4.713 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1C[C@@H](O)[C@H](C)c2ccc(C(=O)O)cc21 2356859963 UACOSSPYOFGUGA-BDEJMISXSA-N 316.441 4.719 0 1 DJAF CN(C)[C@H]1C[C@@H](c2ccc(Br)cc2)c2ccccc21 5965214 FAVRAXVBHORDCR-IRXDYDNUSA-N 316.242 4.587 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3cc(Cl)ncc3[nH]2)cc1 586898337 HCOYBYFDNYKMPH-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Fc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)c(Cl)cc3[nH]1)O2 587173769 JBBHUTKMHAIQLN-AWEZNQCLSA-N 323.154 4.685 0 1 DJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587501184 ANSQVVFGQJTOMG-LJQANCHMSA-N 310.368 4.719 0 1 DJAF Cc1cccc2c1[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587520910 BGFIYIOKVIOBJO-JOCHJYFZSA-N 318.416 4.681 0 1 DJAF Oc1cccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c12 587950209 QIMQMBVOTLSIBK-UHFFFAOYSA-N 316.360 4.652 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]12)[C@@H](CO)O3 2356566384 GEUNSGFFCXHJOE-DHLLDYARSA-N 306.490 4.549 0 1 DJAF Clc1ccc2nc(-c3ccco3)c(Cc3ccsc3)n2c1 72138356 SXKKMHGUKVFJBR-UHFFFAOYSA-N 314.797 4.900 0 3 DJAF COc1ccc(C2CCN(CCCCc3ccccc3)CC2)cc1 13805750 XVLSABBWYSMZKY-UHFFFAOYSA-N 323.480 4.898 0 1 DJAF Nc1sc2c(c1C(=O)c1ccc3ccccc3c1)CCCCC2 27308744 DZKPGWQFDAWZRT-UHFFFAOYSA-N 321.445 4.983 0 1 DJAF CCCCC[C@@H]1/C=C\[C@@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O1 100758997 PQCNSZMJCICDHV-JEWJYYDNSA-N 318.457 4.760 0 1 DJAF CC(C)=C[C@H]1C[C@H](C)C2=C[C@H](O)[C@H](C)[C@H]3C(O)=CC(C)=C[C@@]213 139874541 TWDSZLYVZKYKAT-FHSQRROHSA-N 300.442 4.550 0 1 DJAF C/C1=C\CC[C@](C)(O)[C@H]2C[C@H](CC/C(C)=C/CC1)[C@@H](C)C(=O)O2 238789721 AAZGRQTWBUHIFO-ZTEYSRNXSA-N 320.473 4.552 0 1 DJAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c(O)cc(C(O)O)cc21 2356461661 OXCMXHHBJBQNTK-OFQRWUPVSA-N 318.457 4.739 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@H](O)C[C@]12C 2356721762 NTNFYYGHKNLKIO-TVKQPGBESA-N 320.473 4.567 0 1 DJAF CCCCc1c2c(c(C)c3c1Oc1ccccc1O3)C(=O)OC2 35090759 LIBSORWPVZWPJK-UHFFFAOYSA-N 310.349 4.906 0 1 DJAF CC[C@@H](c1ccc(-c2ccc(OC)c(OC)c2)cc1)n1ccnc1 43018794 GRYDDWYRANTAMJ-SFHVURJKSA-N 322.408 4.567 0 1 DJAF CCOC(=O)c1ccc(OC[C@H](CC)Cc2ccccc2)cc1 103180391 XNOWSKXVYKQLBU-MRXNPFEDSA-N 312.409 4.511 0 1 DJAF CC(C)C(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@@H]2CC[C@@H]1N2C 169359014 CPCMLFACLZPVQB-WOZUAGRISA-N 321.464 4.631 0 1 DJAF COc1cc(O)cc(/C=C\c2ccc(OCC=C(C)C)cc2)c1 205861113 ZBYIJOYMZCXIFJ-PLNGDYQASA-N 310.393 4.916 0 1 DJAF CC(C)(C)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587059441 QDEANSRQTFIFTN-MRXNPFEDSA-N 314.816 4.596 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1 587250550 LRJQCSCWZZUVJJ-UHFFFAOYSA-N 321.330 4.757 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C[C@H](C)c1ccccc1)CC2=O 587487973 HFYSCWHMNKSONT-HOCLYGCPSA-N 324.420 4.872 0 1 DJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(F)c(Br)c2[nH]1 587967828 SVSWFULCPXSUFV-RKDXNWHRSA-N 309.182 4.534 0 1 DJAF C/C(=C\c1nc2ccc(Br)nc2[nH]1)C1CCCCC1 587968614 SMSFRDHWZRORAG-MDZDMXLPSA-N 320.234 4.704 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@@H]2[C@@]1(C)C=Cc1ccoc1 2356441900 HWMVTXTZQHRLDO-SIKIZQCASA-N 312.409 4.932 0 1 DJAF CN1CCC(COC2c3ccccc3C=Cc3ccccc32)CC1 4167632 UNKDXUQNVAYULQ-UHFFFAOYSA-N 319.448 4.618 0 1 DJAF c1nc(CCCCCCCCCCCCN2CCCC2)c[nH]1 13531711 GIGMUWUHKTVYOI-UHFFFAOYSA-N 305.510 4.949 0 1 DJAF Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)CC3)c1 13838872 SLIVZPRINUMYIR-RBBKRZOGSA-N 321.464 4.521 0 1 DJAF FC(F)(F)c1ccc(-c2ccc3c(c2)C[C@H]2CNC[C@@H]3C2)cc1 28472160 UOODLUFDPIXJIH-WBMJQRKESA-N 317.354 4.622 0 1 DJAF CCCCC/C=C\C/C=C\C[C@@H](O)/C=C\C=C\C/C=C\C(=O)O 38789073 HYIMLVVUIPGBLR-JNOKTMJQSA-N 318.457 4.964 0 1 DJAF C[C@H]1[C@@H](NCc2coc(-c3cccs3)n2)C[C@@H]2C[C@H]1C2(C)C 72185200 NCZITBDRVQJYBN-OSRDXIQISA-N 316.470 4.563 0 1 DJAF Cc1ccc([C@H]2NN=C(c3ccc(Cl)cc3Cl)S2)cc1 169693182 PBGJEFPBNDGJTA-AWEZNQCLSA-N 323.248 4.999 0 1 DJAF Fc1cc2nc(-c3ccc(OC(F)F)cc3)[nH]c2cc1Cl 314241812 DSKFKFAJJSOXSI-UHFFFAOYSA-N 312.678 4.624 0 1 DJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cnncc2[nH]1 587073566 GXZFRSMHANQDPV-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2n1 587112470 KGMDJSSZORWCKW-UHFFFAOYSA-N 319.330 4.941 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC(C)(C)c3ccccc31)O2 587408113 MJOOKGYHHPANHW-OAQYLSRUSA-N 321.420 4.509 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C1CCC3(CC1)CC3)CC2=O 587476699 AFFMWDWAGPHXBU-SFHVURJKSA-N 314.425 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCCC1(C)C)CC2=O 587476705 AHYWKUJIEGMOSO-LJQANCHMSA-N 302.414 4.649 0 1 DJAF Cc1c(-c2ccc(Br)cc2O)[nH]c2cc(F)ccc12 587632287 IVCBGQRVRHOTKV-UHFFFAOYSA-N 320.161 4.751 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)O1 2356395106 LNAOVKVRRZWZJC-YDWUEFBCSA-N 306.490 4.714 0 1 DJAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@@](O)(C(C)(C)O)[C@H]2CC1 2356555008 FRFOGWIJWVRMIV-XEYPJELSSA-N 306.490 4.617 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@@H]1C 2356601143 LDVYGJZVOMMAOC-WIBUTAKZSA-N 314.425 4.537 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(COC=O)CCC[C@@]21C 2356604617 BDGUJCPWFHMVRL-HKBOAZHASA-N 314.469 4.993 0 1 DJAF CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccccc3OC[C@H]21 2356708428 PMXAHMLLXXVQJW-UZLBHIALSA-N 308.377 4.511 0 1 DJAF COc1ccc(C2=Nc3ccccc3S[C@@H](C)C2)cc1OC 6480862 VPZLURDTWPWZGJ-LBPRGKRZSA-N 313.422 4.709 0 1 DJAF Cn1c2c(c3ccccc31)CN(CCCCc1ccccc1)CC2 13476812 IFJVYSIGRGQWPV-UHFFFAOYSA-N 318.464 4.559 0 1 DJAF C/C1=C\C=C(\C(C)C)[C@@H](O)[C@H](O)/C(C)=C/CC/C(C)=C/CC1 13884422 LBNWKNLAXODPTN-WMDYEEBDSA-N 304.474 4.704 0 1 DJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(Cl)cc(F)c2[nH]1 587195109 GDKJCHNFCDIDEB-JTQLQIEISA-N 317.795 4.573 0 1 DJAF Nc1ccc(/C=C\c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 587252133 XEDOGKASWISSAA-UTCJRWHESA-N 304.180 4.622 0 1 DJAF CCNc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587514958 YSLJAXDPULFSQB-HXUWFJFHSA-N 321.420 4.704 0 1 DJAF CC(C)(c1ccccc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522758 GXWSVIVUNXEFIV-FQEVSTJZSA-N 320.432 4.877 0 1 DJAF CCC(CC)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821983 ZAJQKVYWFLZISI-VFZGTOFNSA-N 314.242 4.600 0 1 DJAF CC[C@@H](N[C@@H](C)c1ccc2nc(N)ccc2c1)c1cccc(F)c1 1772657538 YWEIGVZUODNNNR-SCLBCKFNSA-N 323.415 4.758 0 1 DJAF CCOC(=O)c1cccc(Nc2ccc(OC)c3ccccc23)c1 1857550591 DCGDJEPWCSHEGO-UHFFFAOYSA-N 321.376 4.769 0 1 DJAF CC(C)C1=C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C(=O)O2)[C@H]3CC1 2356733724 QYAGHCHYJBWUOC-GJJHYRHESA-N 302.458 4.881 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(C)cc(O)c4[C@@H]3CC[C@]12C 2356827428 HQKHIGQZNRPEHK-ZIKOTGLESA-N 312.453 4.762 0 1 DJAF c1ccc(OCc2nc3ccccc3n2-c2ccccc2)cc1 85804 GWQQGMUWCHQZCE-UHFFFAOYSA-N 300.361 4.605 0 1 DJAF CCCCCNC(=O)N(O)[C@@H](C)c1cc2ccccc2s1 13762821 PMIIGMLEGJLAED-LBPRGKRZSA-N 306.431 4.553 0 1 DJAF c1ccc(Sc2ccccc2NCCCN2CCCC2)cc1 13763949 YJPGBCQKVLCCGZ-UHFFFAOYSA-N 312.482 4.736 0 1 DJAF c1ccc2c(C[C@H]3NCCc4c3[nH]c3ccccc43)cccc2c1 26667978 DGANJOHHVPOURX-OAQYLSRUSA-N 312.416 4.751 0 1 DJAF CCC[C@@]1(CC(=O)O)CCCc2c1[nH]c1ccc(Cl)cc21 40565051 ZEEOITWZGLZPFQ-KRWDZBQOSA-N 305.805 4.670 0 1 DJAF Oc1cccc(Nc2nccc3[nH]c(-c4ccsc4)cc23)c1 74386943 HALHRKVVQYNJAY-UHFFFAOYSA-N 307.378 4.741 0 1 DJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCO1 84712325 NJLFFMMLGORKQT-PMVIMZBYSA-N 318.501 4.549 0 1 DJAF CCCCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3 100642624 DINTXTDBANVGIA-NRSPTQNISA-N 313.485 4.554 0 1 DJAF Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@@H]2c2cc(C(C)C)no2)N3C)cc1 100985499 NNUGMIGHMIYPID-MEZWHVQBSA-N 324.468 4.840 0 1 DJAF CCN1c2c(ssc2=O)Sc2ssc(=S)c21 136267749 QXMPBUYKBUOHGD-UHFFFAOYSA-N 323.536 4.645 0 1 DJAF Oc1c(-c2nc3ccc4c(c3[nH]2)CCCC4)ccc2c1CCCC2 586898677 SHVMAUVRXJAVOC-UHFFFAOYSA-N 318.420 4.693 0 1 DJAF Cc1c(Cl)ccc2nc([C@H]3SCCc4sccc43)[nH]c12 587036711 KJKYIXFJZSBJML-AWEZNQCLSA-N 320.870 4.965 0 1 DJAF Fc1c(F)c(F)c2[nH]c([C@@H]3Cc4ccccc4S3)nc2c1F 587043746 UPSMPDPLXWAIFW-QMMMGPOBSA-N 324.302 4.509 0 1 DJAF Cc1cnc2[nH]c([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2c1 587049466 LTSJRBPQVXICGX-VHSXEESVSA-N 318.207 4.844 0 1 DJAF Cc1ccnc2[nH]c([C@H](C)Cc3cccc(C(F)(F)F)c3)nc12 587114928 ZPFGSSWHTCGBBL-LLVKDONJSA-N 319.330 4.631 0 1 DJAF Cc1ccc2c(c1)[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587527417 VHMXKDSTEXHSJG-QFIPXVFZSA-N 318.416 4.681 0 1 DJAF Cc1ccc2nc(-n3nc4cc3Oc3ccc(F)cc3-4)sc2c1 587875297 CTEBMVLVIAGYMB-UHFFFAOYSA-N 323.352 4.702 0 1 DJAF CCCC/C=C\c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587965319 JSPNWEIPEQGMPS-WAYWQWQTSA-N 306.413 4.598 0 1 DJAF Fc1cccc(-c2cnc3cnc(-c4ccc(Cl)cc4)cn23)c1 653763505 HMWKIYKBIUUWRI-UHFFFAOYSA-N 323.758 4.856 0 1 DJAF O=C1N(c2ccccc2)[C@@]2(c3ccccc3)C[C@@H]3CCC[C@@]13S2 6009923 HZNSFJWOZITKMB-VDGAXYAQSA-N 321.445 4.562 0 1 DJAF CC1=Nn2cc(-c3ccccc3)nc2S[C@H]1c1ccccc1 8342597 HHQFOTIBZBYUKK-QGZVFWFLSA-N 305.406 4.621 0 1 DJAF O=[S@](Cc1cccs1)C(c1ccccc1)c1ccccc1 137218880 SBXYSZUJHLDOOB-NRFANRHFSA-N 312.459 4.786 0 1 DJAF CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 238783466 ZDGKOLMZPXXBIZ-KSVKHWKZSA-N 318.457 4.775 0 1 DJAF C[C@@H]1[C@H]2Cc3ccccc3[C@@]1(C)C[C@H](CCc1ccccc1)N2C 253632597 AZVXVOCZMFYIKN-TZMOSPSESA-N 319.492 4.842 0 1 DJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc4c(c3[nH]2)CCCC4)cc1 586891975 RQSBPOIVDRXTEG-JLTOFOAXSA-N 320.436 4.587 0 1 DJAF CC(=O)c1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1 587086574 AJYYJLOORRWRFL-UHFFFAOYSA-N 309.756 4.567 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(C)cc(F)c2[nH]1 587155547 MBOFOZPBWMMQDK-CQSZACIVSA-N 302.324 4.680 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2cccc(F)c2[nH]1 587170667 UAQIUTQLWWNYMR-SNVBAGLBSA-N 304.365 4.737 0 1 DJAF Fc1ccc2[nH]c(-c3nc4cncc(Cl)c4[nH]3)c(Cl)c2c1 587174955 TYZWUDPRDUKKJM-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H]1C(C)C)CC2=O 587480370 JRALEDGXKIEHTG-KXBFYZLASA-N 302.414 4.505 0 1 DJAF CC[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505864 QMXBDEUOPUQUDP-NRFANRHFSA-N 324.395 4.975 0 1 DJAF Cc1ccccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522508 IJZJGWLLRLVODU-OAQYLSRUSA-N 306.405 4.754 0 1 DJAF CCC/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587822014 ZGVXBIMCMMCEKB-ISPAPPPSSA-N 312.226 4.520 0 1 DJAF CC1(C)CCc2c(ccc3c2O[C@@H](c2ccc(O)cc2)CC3)O1 2356654526 ACLDYNNXBJRZDR-QGZVFWFLSA-N 310.393 4.562 0 1 DJAF C[C@@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21 29052102 OXGWMWXYFIDNLU-BECSAXGQSA-N 318.501 4.595 0 1 DJAF CSc1ccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)cc1 169318710 HMYGVIWXPJVREB-UHFFFAOYSA-N 320.421 4.885 0 1 DJAF CCCc1c(COC)nc2cccc3c2c1-c1ccccc1C3=O 587105653 CTYSHEOHRQSFEX-UHFFFAOYSA-N 317.388 4.545 0 1 DJAF Cc1cc(Cl)cc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c12 587111296 CZBOQCSJYBBXGW-UHFFFAOYSA-N 313.710 4.549 0 1 DJAF CSc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587533356 SHCXUYYVERFWNP-LJQANCHMSA-N 324.445 4.994 0 1 DJAF COc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1Cl 587959581 HFSIPFCDLJHQNQ-STQMWFEESA-N 312.800 4.571 0 1 DJAF CC(C)=CC(=O)NCC[C@@H](C)C=CC[C@@H](C)C=CC=CCl 2356704247 MOHXYZAMHAZRDC-IRXDYDNUSA-N 309.881 4.986 0 1 DJAF COc1ccc(-c2ccccc2)c2oc(-c3ccco3)cc(=O)c12 13121878 SJJMMDNOXVCOFH-UHFFFAOYSA-N 318.328 4.729 0 3 DJAF CC(C)=CC(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@@]2(C)[C@H]1C 15221349 MFDMMMJTMZRMFM-NQYLQCIDSA-N 314.425 4.537 0 1 DJAF biogenic Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2c1 26989129 CYBPFCXTRADFRZ-UHFFFAOYSA-N 303.340 4.618 0 1 DJAF CC(C)c1cn(-c2nc(C(=O)O)cs2)c2cc(Cl)ccc12 29044721 GDYUXJYPZJSLMZ-UHFFFAOYSA-N 320.801 4.562 0 1 DJAF CCc1coc(-c2ccc3c(CC)cccc3c2O)c1C(=O)O 40379575 HWCKNZLMGSYCCA-UHFFFAOYSA-N 310.349 4.628 0 1 DJAF c1ccc2c(-c3nsc(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 72126984 AVKXFSMNOMXXAH-UHFFFAOYSA-N 316.389 4.835 0 1 DJAF COc1ccc([C@H]2CC(=O)c3c(cc(C)c(Cl)c3C)O2)cc1 96927839 AHGMVYGCVIPGMR-OAHLLOKOSA-N 316.784 4.672 0 1 DJAF CC[C@@H]1C[C@@H](C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 100827396 OEPZGYKIBZAXIN-RKDXNWHRSA-N 311.303 4.510 0 1 DJAF CO[C@@H](c1ccon1)c1ccccc1COc1cc(C)ccc1C 103171617 KMKXAMIXXAXQQL-HXUWFJFHSA-N 323.392 4.606 0 1 DJAF C/C1=C/CC/C(C)=C/C=C(/[C@@](C)(O)CO)CC/C(C)=C/CC1 146561476 GKYDYWFOGKJNCR-YHWAGFJESA-N 304.474 4.849 0 1 DJAF Cc1cccc2c1S[C@H](c1cn(C)c3ccccc13)CC2=O 299835635 MEWJJFMKKMQDMO-SFHVURJKSA-N 307.418 4.907 0 1 DJAF C[C@H]1CCO[C@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)C1 586917149 MVMKOYQEUBSOKU-UFBFGSQYSA-N 316.348 4.662 0 1 DJAF CSc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587152350 MALVBKZRJZYVCW-VXGBXAGGSA-N 316.376 4.834 0 1 DJAF Fc1ccc2c(-c3nc4cc(Cl)cc(F)c4[nH]3)coc2c1 587173945 DMISITNRJNOPMK-UHFFFAOYSA-N 304.683 4.908 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@H]1CCC(C)=C(C)C1)CC2=O 587486298 XKPXLKWGPCIABO-IFXJQAMLSA-N 314.425 4.815 0 1 DJAF Cc1cc(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)o1 587534014 UQKVMIMPIOTQLT-HXUWFJFHSA-N 310.393 4.656 0 1 DJAF CCCCC=C[C@@H](CC)C[C@@H]1C=C(CC)C(=CC(=O)OC)O1 2356394892 IPIVNSHNRDQYJQ-NVXWUHKLSA-N 306.446 4.941 0 1 DJAF Cc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)o1 6996105 IIGVCNRPSBBZCF-IBGZPJMESA-N 302.377 4.944 0 3 DJAF aggregator CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C 29342703 FAFCMRWYAIRVDU-PFADJMCTSA-N 316.485 4.515 0 1 DJAF O=Cc1c(Cc2c[nH]c3c(Cl)cccc23)[nH]c2ccccc12 299829201 QPZQCZQBBSFPNP-UHFFFAOYSA-N 308.768 4.706 0 1 DJAF Clc1cccc(Cl)c1[C@@H]1C[C@@H]1c1nc2cccnc2[nH]1 587048229 GKGUMCQQQPRVCC-BDAKNGLRSA-N 304.180 4.536 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2c(C)nc(C)cc2[nH]1 587062813 WMXPVASVHWBRLZ-AWEZNQCLSA-N 315.804 4.758 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](CC1=CCCCC1)CC2=O 587487121 ZGUQJKYOXNXKNF-CQSZACIVSA-N 300.398 4.569 0 1 DJAF O=C1CC(C2CCC2)(C2CCC2)Oc2c1ccc1c2CCCC1 587525398 PGDOTOQNAYWVHN-UHFFFAOYSA-N 310.437 4.870 0 1 DJAF CC/C(C)=C(\N)C[C@]1(C)NCCc2cc(-c3ccccc3)ccc21 962664000 FKWXQNXIKUMBDY-DYEBDLIZSA-N 320.480 4.747 0 1 DJAF N=C(N)c1ccc(-c2ccc(-c3cc(Cl)cc(Cl)c3)o2)o1 1857574388 XALRAUBRSQGDOZ-UHFFFAOYSA-N 321.163 4.797 0 1 DJAF CC(C)CCC[C@H](C)CCC[C@](C)(Br)C(=O)O 13386405 KRWIGFWKVNKNSO-JSGCOSHPSA-N 307.272 4.857 0 1 DJAF biogenic COC(=O)[C@@H]1[C@H]2CC[C@H](C2)C[C@@H]1c1ccc(Cl)c(Cl)c1 13809575 FAWYJKWTZBQTRU-JDTTZNEISA-N 313.224 4.686 0 1 DJAF CC(C)n1c(=O)[nH]c2ccc(-c3cc(Cl)cc(Cl)c3)cc21 28461697 POHXDPTXOFZZFG-UHFFFAOYSA-N 321.207 4.884 0 1 DJAF Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1CC(=O)O 28767463 YIAXMUKNWMPXFI-UHFFFAOYSA-N 311.164 4.721 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2cc(F)ccc2F)n1 72184535 IKWALFKUNLHMFA-LBPRGKRZSA-N 308.372 4.678 0 1 DJAF Cc1n[nH]c2ccnc(-c3cccc(Oc4ccccc4)c3)c12 74388935 VAPOIXQMRVSRAJ-UHFFFAOYSA-N 301.349 4.726 0 1 DJAF CCCCNc1ncc(-c2ncc(C)o2)c(-c2cccc(C)c2)n1 82167347 CJLLXGDFUDTVRF-UHFFFAOYSA-N 322.412 4.627 0 1 DJAF O=C(/C=C/c1ccc(Cl)cc1Cl)OCCc1ccccc1 103193352 FUUATPHOAVRTHH-VQHVLOKHSA-N 321.203 4.793 0 1 DJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2N=O 169684379 HYTWDUMBTCVLLN-MFXFBURESA-N 305.462 4.525 0 1 DJAF Cc1ccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2c1C 587258289 FJNBCIMWGSVQBE-SFHVURJKSA-N 315.420 4.575 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc3ccccc13)O2 587405496 LQCZNNKRUODIEL-NRFANRHFSA-N 317.388 4.611 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1sc3ccccc3c1C)O2 587414775 OJQCRNHTKHHFDN-MRXNPFEDSA-N 323.417 4.807 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(C[C@H](C)CC)CC2=O 587487508 FIHGZLUVWWKLPT-YJYMSZOUSA-N 304.430 4.895 0 1 DJAF Cc1cccc2c1[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587520911 BGFIYIOKVIOBJO-QFIPXVFZSA-N 318.416 4.681 0 1 DJAF CCCCCCc1ccc2c(c1)CCc1ccccc1[C@@H]2CN 13536473 RLPMYGGITWAOAS-QFIPXVFZSA-N 307.481 4.999 0 1 DJAF Clc1ccc([C@H](CCn2ccnc2)Oc2ccccc2)cc1 40848059 CTRZCHIMRCQCPV-SFHVURJKSA-N 312.800 4.747 0 1 DJAF Cc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12 49071486 HOUUGSUKNBXWNT-CQSZACIVSA-N 324.493 4.861 0 1 DJAF CN(Cc1ccccc1)Cc1coc(-c2ccccc2Cl)n1 64399346 QDWPTUOPQYLEFS-UHFFFAOYSA-N 312.800 4.627 0 1 DJAF Cc1ccc2c3c([nH]c2c1)-c1c(cnn1-c1ccccc1)CCC3 73198984 DHKAZFCJVLWPME-UHFFFAOYSA-N 313.404 4.818 0 1 DJAF CC[C@@H](C)CNc1cc(-c2ccc(C(F)(F)F)cc2)ncn1 82162454 ICMFTBHLLMCPTH-LLVKDONJSA-N 309.335 4.620 0 1 DJAF Fc1cccc(F)c1-n1c(=S)[nH]c2ccccc2c1=S 98052884 FLTBNGICDDSHTN-UHFFFAOYSA-N 306.362 4.696 0 1 DJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C[C@H]2CC[C@H]1C2 253687458 KTRICHQSRWYOKO-ABMYHLIISA-N 300.442 4.991 0 1 DJAF Fc1cc(F)cc(-c2nc3ncccc3n2C2CCCCC2)c1 299840973 XBRLIRWLCNUFMW-UHFFFAOYSA-N 313.351 4.882 0 1 DJAF CCOC(=O)CCCCCC(=O)c1coc2ccc(Cl)cc12 587277002 YUUJLWVTNZHJEK-UHFFFAOYSA-N 322.788 4.783 0 1 DJAF CCCCc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443577 AWEFYRXOYWRXIU-DYESRHJHSA-N 322.404 4.527 0 1 DJAF CCc1c(-c2cn(CC)nc2C)[nH]c2c(C)cc(Cl)cc12 587625999 BGWDJQHZSWWUPN-UHFFFAOYSA-N 301.821 4.884 0 1 DJAF Cc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN21 963096406 DNMZCNAOJAEPEJ-APWZRJJASA-N 315.819 4.897 0 1 DJAF O[C@H](c1cccc(Cl)c1)c1nc(-c2ccccc2)cs1 61908777 UECUOCCVFWYPMH-OAHLLOKOSA-N 301.798 4.545 0 3 DJAF CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2c(OC)cccc21 27552147 QZDVQQONEBAAHC-IUODEOHRSA-N 322.235 4.798 0 1 DJAF CN1C=CN(COC2CCCCCCCCCCC2)/C1=C\N=O 140589644 PJIDMGPVMNZSQC-SDXDJHTJSA-N 321.465 4.918 0 1 DJAF CSc1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587081400 URPOFTCMCFEJKC-HNNXBMFYSA-N 316.813 4.614 0 1 DJAF Cc1c(F)cc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1F 587132921 LSJNPYNHDQOQKJ-UHFFFAOYSA-N 314.122 4.518 0 1 DJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(Cl)cc(F)c2[nH]1 587195112 GDKJCHNFCDIDEB-SNVBAGLBSA-N 317.795 4.573 0 1 DJAF COC(=O)CCCCCCC(=O)c1coc2ccc(Cl)cc12 587275486 AUBLADJRRRQDJB-UHFFFAOYSA-N 322.788 4.783 0 1 DJAF C[C@]1([C@@H]2C[C@H]3CC[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521333 BUYHLNYCFSFFNC-CHWBSCKXSA-N 310.437 4.726 0 1 DJAF CCCC(Br)=CC=CCC[C@H]1C[C@@H]1CCC(=O)O 2356529197 XSRLEFWNCQOETJ-STQMWFEESA-N 315.251 4.903 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CO[C@H]3CC(=O)[C@@H]([C@H]3C)[C@@H]21 2356790944 GFENDEHEJRVJJS-AEVHBADWSA-N 302.458 4.555 0 1 DJAF CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2 13472686 HLRBYKMPMSUTAX-UHFFFAOYSA-N 303.452 4.687 0 1 DJAF COc1cc2c(cc1C(C)=O)CC[C@@H]1C(C)(C)CCC[C@@]21C 14613937 CAMSIQFCDJQXMD-QUCCMNQESA-N 300.442 4.928 0 1 DJAF biogenic CCCCn1cccc(Oc2nc3ccccc3o2)c1=S 95602861 QGOIJGIOHCHCDM-UHFFFAOYSA-N 300.383 4.951 0 1 DJAF C/C1=C/CC/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H](C(C)(C)O)CC1 169293157 BTNVLHKMJCRURY-CBIUIJPASA-N 306.490 4.928 0 1 DJAF C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](N=O)C[C@H]3[C@@H]1CC[C@H]2N=O 169727092 FGNHALFNJPORNG-YYUWBZLNSA-N 314.385 4.648 0 1 DJAF Fc1cc(Cl)cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885478 VCDORBIJVFKZID-WOLPVMLTSA-N 304.796 4.823 0 1 DJAF CC(C)Oc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1 586909597 YUOKLLFEEKPMRO-UHFFFAOYSA-N 320.392 4.882 0 1 DJAF Cc1ccnc2[nH]c([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc12 587050549 PKKDDSIIAOYJOS-NXEZZACHSA-N 318.207 4.844 0 1 DJAF FC(F)(F)C(=Cc1cc2c3c(cccc3n1)CC2)C(F)(F)F 587210272 MEZJGKCJDSBURP-UHFFFAOYSA-N 317.232 4.841 0 1 DJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C)c(C)cc2[nH]1 587927799 UTMHUMFEIRYWKA-OAHLLOKOSA-N 324.424 4.739 0 1 DJAF Clc1cc2nc(/C=C/c3cccc4ccccc34)[nH]c2cn1 587966422 CQZYMFWCHBHTAM-CMDGGOBGSA-N 305.768 4.935 0 1 DJAF O=C1CCC(c2ccccc2)(c2nc3cccc(Cl)c3[nH]2)CC1 587971339 ZWKNSENVTJUECE-UHFFFAOYSA-N 324.811 4.646 0 1 DJAF O=C(Nc1ccccc1)c1cccc2c(-c3cccnc3)coc12 61927023 SQGLPZWEWBVHIQ-UHFFFAOYSA-N 314.344 4.747 0 3 DJAF c1ccc(CCCOCC2CCN(Cc3ccccc3)CC2)cc1 13730144 CSHFTPUNJFOMTD-UHFFFAOYSA-N 323.480 4.548 0 1 DJAF CCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 28825622 QSAXYXZBPFYFMV-UHFFFAOYSA-N 324.133 4.545 0 1 DJAF O=C(c1ccc(C(F)(F)F)c(F)c1)c1coc2ccccc12 388759884 SFZMNGAKVJHJRW-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF Cc1cncc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c12 587053557 FMASHYZOQBCCKK-AATRIKPKSA-N 304.180 4.744 0 1 DJAF Cc1cc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2cc1C 587068203 LMACBYLTWVDXSQ-UHFFFAOYSA-N 322.799 4.890 0 1 DJAF Cc1cnc2[nH]c([C@@H](C)Cc3cccc(C(F)(F)F)c3)nc2c1 587114881 YHGSEVLEQDKQTO-NSHDSACASA-N 319.330 4.631 0 1 DJAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587168649 KHGABVLLDRCHKK-SECBINFHSA-N 324.277 4.861 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1c(C)cccc1CC)CC2=O 587486921 XSMHPQVZVIRWCF-IBGZPJMESA-N 324.420 4.922 0 1 DJAF C[C@H]1CN(CCC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1 13833041 BJKXRIMJMHAGSP-LAUBAEHRSA-N 315.501 4.962 0 1 DJAF CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccccc1C 27875533 NQNCRXNBXWTSNX-FCEUIQTBSA-N 305.465 4.874 0 1 DJAF COc1ccc(/C=C/CN(C)Cc2cccc3ccccc23)cc1 28243952 PQHCATKXQGGEBT-VOTSOKGWSA-N 317.432 4.994 0 1 DJAF CC1=C[C@H](O)[C@@H]([C@@H](C)CC[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1 28826372 JTUWBMRONSWGPE-DJQWEKKZSA-N 306.490 4.714 0 1 DJAF OC1=C2C(=Nc3ccccc3N[C@@H]2c2ccc(O)cc2)CCC1 103873374 WNDPFANOAULCSO-LJQANCHMSA-N 306.365 4.628 0 1 DJAF CC1=CCC[C@@H]2[C@@]1(CO)CC[C@@H](C)[C@@]2(C)CCc1ccoc1 139134888 LHDOFIYEALRHPZ-XWPNQZOQSA-N 302.458 4.983 0 1 DJAF Oc1ccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)cc1 143056918 PEIOQGQNZUURLI-UHFFFAOYSA-N 313.360 4.746 0 1 DJAF CCCCC[C@@H]1/C=C\[C@@H]2CCC(=O)[C@@H]2C/C=C/CCCC(=O)O1 169290075 PQCNSZMJCICDHV-XQJDSLTFSA-N 318.457 4.760 0 1 DJAF Fc1ccc2[nH]cc(Cc3nc4cc5ccccc5cc4[nH]3)c2c1 587175663 XJJSPARPGIMHSO-UHFFFAOYSA-N 315.351 4.927 0 1 DJAF Cc1cc(C)c(NC(=O)c2c(C)[nH]c3cc(F)ccc23)c(C)c1 587636078 ZEFCUDKHAVJMCP-UHFFFAOYSA-N 310.372 4.793 0 1 DJAF FC(F)(F)Oc1ccc2nc(CC3CCCCCC3)[nH]c2c1 587960585 KTXLXZJKXVLGND-UHFFFAOYSA-N 312.335 4.974 0 1 DJAF Cc1cccc2sc(Nc3ccc(C(=O)C4CC4)cc3)nc12 1857549169 GEZYMSIHVKMTDH-UHFFFAOYSA-N 308.406 4.941 0 1 DJAF CC1=C[C@H](O)CC(C)=CC[C@@](C)(CCC(=O)C(C)C)C=CC1 2356430124 HCLWGYFDYQBGJU-ICSRJNTNSA-N 304.474 4.992 0 1 DJAF CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@H]12 2356595268 AAZCYGRPIATBDB-LNKGRISISA-N 304.474 4.517 0 1 DJAF COc1ccc([C@@H]2c3cc4c(cc3C=C(C)[C@H]2C)OCO4)cc1 2356686080 RCDLIZSJGIZQHG-ZUOKHONESA-N 308.377 4.609 0 1 DJAF Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)o1 6996106 IIGVCNRPSBBZCF-LJQANCHMSA-N 302.377 4.944 0 3 DJAF aggregator CN(C)C1CCC2(CC1)O[C@H](c1ccccc1)c1ccccc12 27707646 XWKWJLYPSGDFBE-TWMPVWRBSA-N 307.437 4.506 0 1 DJAF C[C@@H]1CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)C[C@@H](O)c1ccoc1 33831678 HTVHDLXQOUSORC-IXFQNSDBSA-N 318.457 4.761 0 1 DJAF biogenic,in-vitro O=C1c2ccc(O)cc2CC[C@H]1Cc1ccc2ccccc2c1 34040894 WSHMOGJTTNVRPS-SFHVURJKSA-N 302.373 4.533 0 1 DJAF CCN(CC)Cc1csc(Nc2cccc3ccccc23)n1 36159687 CVSCECQMWMPSDL-UHFFFAOYSA-N 311.454 4.882 0 1 DJAF Cc1cccc(CN2Cc3cccc4c3[C@H](C=CC4)CC2=S)c1 36383135 GCEQTCHAKJFIHA-GOSISDBHSA-N 319.473 4.924 0 1 DJAF CC(C)c1ccc(OCCn2c(=S)[nH]c3ccccc32)cc1 41563987 XMGWYPVCOIZPDI-UHFFFAOYSA-N 312.438 4.901 0 1 DJAF CC(C)Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 64454304 RQPWUOCYWXLJTA-UHFFFAOYSA-N 304.773 4.609 0 1 DJAF Fc1ccc(F)c(-c2cc(N[C@H]3CCc4ccccc43)ncn2)c1 82161229 YJUCNUJOPDNQBQ-KRWDZBQOSA-N 323.346 4.521 0 1 DJAF Cc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 149759261 HJNIWYJNPGUAPM-UHFFFAOYSA-N 320.270 4.856 0 1 DJAF Fc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1Br 587026592 VSHOJJKXPUDHDG-DAFODLJHSA-N 323.190 4.696 0 1 DJAF Fc1ccc2c(c1)C[C@H](c1nc3cc(Cl)cc(Cl)c3[nH]1)O2 587174091 MBUVFBIQILHACL-CYBMUJFWSA-N 323.154 4.685 0 1 DJAF CO[C@H]1C[C@@H](c2ccccc2)Cc2c1nc1cccc3c1c2CC3 587214164 MJEYKHAFYSJJSK-JXFKEZNVSA-N 315.416 4.751 0 1 DJAF Nc1c(-c2nc3ccc4ncccc4c3[nH]2)ccc2ccccc12 587253943 UATXJCWACOCUOB-UHFFFAOYSA-N 310.360 4.514 0 1 DJAF O=C1C[C@@H](CCCC(F)(F)F)Oc2c1ccc1c2CCCC1 587497096 FMOYLNLKTLGCGG-GFCCVEGCSA-N 312.331 4.632 0 1 DJAF CCc1c(-c2c[nH]c(C(=O)O)c2)[nH]c2ccc([C@H](C)CC)cc12 587643453 FOMMZQQMVWPMDK-LLVKDONJSA-N 310.397 4.937 0 1 DJAF Cc1c(Cl)ccc2nc(COC/C=C\c3ccccc3)[nH]c12 587781372 UHVMZTOANQKEEI-YVMONPNESA-N 312.800 4.755 0 1 DJAF CCC[C@H](C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819020 KOPOSWUSIVEACU-WMFXKJRFSA-N 314.242 4.600 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1CC3 2356647373 KOMQIFOLNCGLSW-LZJAAIGTSA-N 316.485 4.659 0 1 DJAF C[C@@H]1C[C@@H]2CC(C)(C)C=C3CC[C@@H]4[C@H]([C@@H]1CC[C@]4(C)NC=O)[C@H]32 2356702658 NYKQFGWZCBGFEZ-AWFSJLMXSA-N 315.501 4.556 0 1 DJAF CC1CCC2(CC1)CC[C@H]2NCc1ccc(Br)cc1 205708878 ILMSKZIDSRSCFH-BLDCVEFLSA-N 322.290 4.898 0 3 DJAF CC[C@@H](c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1 26849926 SJIMHAZVVWCGGD-GBESFXJTSA-N 314.860 4.565 0 1 DJAF CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCCC2)c1 40863957 WSHHEXFRSSGSLG-UHFFFAOYSA-N 312.356 4.838 0 1 DJAF CC[C@H](c1ccc(-c2ccc(OC)c(OC)c2)cc1)n1ccnc1 43018796 GRYDDWYRANTAMJ-GOSISDBHSA-N 322.408 4.567 0 1 DJAF COc1cc(/C=C\c2ccc(Br)cc2)cc(OC)c1 64479856 LNIXLDMNAZUUGL-ARJAWSKDSA-N 319.198 4.637 0 1 DJAF Oc1ccc(C(=S)Nc2ccccc2-c2ccccc2)c(O)c1 103197616 NYSMPDOUZSREDC-UHFFFAOYSA-N 321.401 4.552 0 1 DJAF C/C(=C/C(=O)O)CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 238743206 GVGJRMWFFTWASU-HADUCTLGSA-N 322.489 4.791 0 1 DJAF Cc1cccnc1[C@@H]1CCCc2nc3cccc4c3c(c21)CC4 587213238 URJNKLKXSODCOV-MRXNPFEDSA-N 300.405 4.505 0 1 DJAF CC1(C)CC[C@@H]2O[C@@]2(C)[C@H]1/C=C/c1cc2c3c(cccc3n1)CC2 587215580 JWXWVHRHULEUAN-TYKYRTAHSA-N 319.448 4.940 0 1 DJAF CC1=C[C@H](C)C[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522667 GFFFXSMSENRSAJ-GQWAEJPESA-N 310.437 4.892 0 1 DJAF CCCC/C=C/c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587965318 JSPNWEIPEQGMPS-AATRIKPKSA-N 306.413 4.598 0 1 DJAF CC(C)c1nc([C@@H]2NCCc3cccc(-c4ccccc4)c32)co1 962663913 DWYAZTQMBZIQAS-FQEVSTJZSA-N 318.420 4.700 0 1 DJAF CCN(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1 13730945 BISRGIBJFWFSKH-UHFFFAOYSA-N 322.496 4.815 0 1 DJAF Cc1ccccc1-c1nc2ncccn2c1NC1CCC(C)CC1 21631358 NMSPRWWVKVYBNA-UHFFFAOYSA-N 320.440 4.695 0 1 DJAF CCCc1nc(-c2cccc(N)n2)c(-c2ccccc2C)s1 27635392 GFVZXAYPGZESNO-UHFFFAOYSA-N 309.438 4.715 0 1 DJAF CC[C@H](C(=O)Nc1ccccc1-n1cccc1)c1ccccc1 95552556 YMKSNPNHFDHINA-KRWDZBQOSA-N 304.393 4.610 0 1 DJAF COc1cc(/C=C/c2cc3ccccc3o2)cc(OC)c1OC 95561002 KGQOYGBSVPZZNQ-CMDGGOBGSA-N 310.349 4.629 0 1 DJAF Cc1cc(O)c(C(=O)O)c(/C=C/c2ccc3ccccc3c2)c1 95589852 BKDMHDPUNSRQJE-VQHVLOKHSA-N 304.345 4.722 0 1 DJAF Nc1c2c(nc3ccccc13)C[C@@H]1C=C(c3ccccc3)C[C@@H]2C1 100833316 BJVZCRJSOVHVNN-PBHICJAKSA-N 312.416 4.950 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587162348 WFDXMWDZDKIWGZ-OLZOCXBDSA-N 320.289 4.992 0 1 DJAF Fc1ccc2[nH]c(-c3nc4cc(Cl)ncc4[nH]3)c(Cl)c2c1 587174400 JOYHXNRDXDVGOE-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]1C(C)(C)C)CC2=O 587481504 MOWFQWGHFHSVQQ-LPHOPBHVSA-N 302.414 4.505 0 1 DJAF Cc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587504103 MNWADXBTUHILSY-GOSISDBHSA-N 310.368 4.719 0 1 DJAF c1cnc2ccc3[nH]c(-c4ccc(OC5CCC5)cc4)nc3c2c1 587951358 KPQOZEWGXWDBII-UHFFFAOYSA-N 315.376 4.709 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(OC)c(C)cc2[nH]1 587952566 TXOVLEMFZKHJEX-JDFRZJQESA-N 316.445 4.926 0 1 DJAF Cc1c(F)ccc2c1[C@@](C)(c1c[nH]cc1-c1ccccc1)NCC2 962088320 DZBPXVQHYOKOKH-OAQYLSRUSA-N 320.411 4.538 0 1 DJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2C[C@H](O)C(C)=CCC1 2356468928 VVZAWRAWPMNAAR-NMLBUPMWSA-N 306.490 4.617 0 1 DJAF COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC 6403529 MBPCWAWSQVINQF-AATRIKPKSA-N 316.422 4.605 0 1 DJAF O=C(O)CCCCCC[C@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1 13822080 SMSRXWFVIGHRDT-HIRMHNASSA-N 301.430 4.637 0 1 DJAF CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21 29482964 CXYCPKLEUHDCJT-MLGOLLRUSA-N 310.199 4.929 0 1 DJAF C[C@@H](COc1ccccc1)OC(=S)Nc1ccc(Cl)cc1 40895987 OQUIMCSPCQISJD-LBPRGKRZSA-N 321.829 4.521 0 1 DJAF COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\C(C)=Nc2ccccc21 101038121 IXPWBDYZCDPVHJ-GXDHUFHOSA-N 303.365 4.665 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)c(C)c(C)c(C)c1C)O2 587405794 NKCCBOJWBLVYLY-LJQANCHMSA-N 323.436 4.826 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(C1CC1)CC2=O 587479225 CJLMFMDBPNOBJE-NRFANRHFSA-N 322.404 4.615 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]1c1ccccc1)CC2=O 587481624 NAMPOHOWYDYXOD-LAUBAEHRSA-N 322.404 4.626 0 1 DJAF COc1cccc(C)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526291 SKPDKGNNDWWFTN-IBGZPJMESA-N 322.404 4.589 0 1 DJAF CCc1c(-c2cn(CC)nc2C)[nH]c2cc(Cl)c(F)cc12 587632338 UVPTWYHXLUNJNW-UHFFFAOYSA-N 305.784 4.715 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)([C@@H]2CC2(Cl)Cl)N1 962958710 UUFOTEOTHYJHNK-FUEDEBDSSA-N 323.267 4.501 0 1 DJAF C[C@@H](CCc1ccco1)N[C]1c2ccccc2Nc2ccccc21 2356839104 UMUPEOAUTRGJSR-HNNXBMFYSA-N 317.412 4.876 0 1 DJAF CCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1 28825621 SWLVOEWTHNCIDF-UHFFFAOYSA-N 324.133 4.545 0 1 DJAF O=C(O)C[C@@H](c1ccccc1)c1cc2cc(Cl)ccc2o1 43022232 JMKNBTZLHSBFLO-AWEZNQCLSA-N 300.741 4.693 0 1 DJAF c1ccc2c(-c3nc(CN4CCCCCC4)co3)cccc2c1 72182610 FCYUPHIMPNNDJE-UHFFFAOYSA-N 306.409 4.871 0 1 DJAF c1ccc(C2=Nc3ccccc3N=C(N3CCCCC3)C2)cc1 139032362 JERYWYRUYCFHKN-UHFFFAOYSA-N 303.409 4.727 0 1 DJAF CC1=CCC[C@H](C)[C@H]1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587520915 BGIBFLQIIGCBSG-KPOBHBOGSA-N 310.437 4.892 0 1 DJAF Fc1ccc(-c2csc(-c3ccc4c(c3)CCO4)n2)cc1F 587922784 VUUIEEBWFLKMJE-UHFFFAOYSA-N 315.344 4.690 0 1 DJAF Cc1cncc2nc(Cc3ccccc3Oc3ccccc3)[nH]c12 587949817 KWVZXNZUUOYHND-UHFFFAOYSA-N 315.376 4.649 0 1 DJAF CCC[C@H](C)C[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961614262 JWRMNUOBONISTJ-BLLLJJGKSA-N 322.290 4.995 0 1 DJAF C[C@@]1([C@H]2CCCS2)NCCc2cccc(-c3ccccc3)c21 962665075 IWCGNFJHDRJSEK-QUCCMNQESA-N 309.478 4.610 0 1 DJAF CC(=CC(=O)O)[C@@H]1C[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)O1 2356620909 IHFQYDMTHUFNRO-UKSSEWCLSA-N 320.473 4.808 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CO[C@H]3CC(=O)[C@@H]([C@@H]3C)[C@@H]21 2356790947 GFENDEHEJRVJJS-OWJTWYAJSA-N 302.458 4.555 0 1 DJAF Cc1ccc(-c2nc(N3CCCC[C@H]3C)c3ccccc3n2)cc1 215598 SUUPNHBZQJJYRL-MRXNPFEDSA-N 317.436 4.984 0 1 DJAF C/C(=C\COc1c(O)ccc2ccc(=O)oc12)CCCC(C)C 1997178 ATKUFZHTQAERBN-SDNWHVSQSA-N 316.397 4.650 0 1 DJAF Oc1ccc(C2(c3ccc(O)cc3)C3CCCC2CCC3)cc1 13517937 AEVJDLLHPPMGSW-UHFFFAOYSA-N 308.421 4.984 0 1 DJAF Oc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1 49036461 WMFVCPSRBAMYCG-UHFFFAOYSA-N 304.324 4.537 0 1 DJAF C[C@H]1C[C@H](Nc2cc(-c3ccc(F)cc3)ncn2)CC(C)(C)C1 82162423 PYYRTIBCYJRROZ-BBRMVZONSA-N 313.420 4.909 0 1 DJAF C=Cc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114800638 LUHODGMMIKUPBW-UHFFFAOYSA-N 312.372 4.553 0 1 DJAF O=N/C=C1\C=CC=CN1c1ccc(N2C=CC=C/C2=C\N=O)s1 210563100 PDLRHQCPNGMARP-PHEQNACWSA-N 324.365 4.744 0 1 DJAF C[C@@H](CCO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 238748497 CIAUAOBUBMGUPE-VCNAKFCDSA-N 322.489 4.649 0 1 DJAF Nc1cc(-c2nc3cnc4ccccc4c3[nH]2)c2ccccc2c1 587252265 UUJBBIPKCQYONJ-UHFFFAOYSA-N 310.360 4.514 0 1 DJAF CC(C)C(=O)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629168 XHQOUXXOTLVOHA-UHFFFAOYSA-N 307.674 4.818 0 1 DJAF CC[C@H](C)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)cc1 587653209 RQMBVRFZLBDLPO-LBPRGKRZSA-N 312.800 4.553 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(C)c(C)c2[nH]1 587935321 SKZLCKAGPZTGSB-UHFFFAOYSA-N 318.420 4.761 0 1 DJAF Cc1ccc2c(c1)-c1c3c-2nccc3cc[n+]1Cc1ccccc1 1772616986 RTJXCZFJOQECHP-UHFFFAOYSA-N 309.392 4.526 0 1 DJAF CC1=CC[C@H](C(C)(C)O)CCC(C)=CCCC(CO)=CCC1 2356551904 WTYFBWVPJWAKKV-LJQANCHMSA-N 306.490 4.929 0 1 DJAF CCC(=N)N1CCC(C(c2ccccc2)c2ccccc2)CC1 27624975 GZUKVGRBWDPMIH-UHFFFAOYSA-N 306.453 4.918 0 1 DJAF CC[C@H](c1cc(-c2ccc(F)c(F)c2)cs1)n1ccnc1 29131305 LHQBOBSDAYQVIZ-OAHLLOKOSA-N 304.365 4.889 0 1 DJAF C/C=C(/C)C(=O)O[C@@H](C)c1ccc(OC)c(CC=C(C)C)c1 238753924 PNAKDLFJLKYWJM-GSHXUFRSSA-N 302.414 4.774 0 1 DJAF Cc1cc(N(C)C(=N)Nc2cccc3ccccc23)ccc1F 299820990 JCCCKCRAXPQMJN-UHFFFAOYSA-N 307.372 4.770 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@H](C(=O)c1ccccc1)[C@H]2c1ccccc1F 299845074 JDDWEQNBFYFVOJ-HDAAZOAOSA-N 322.379 4.526 0 1 DJAF Clc1cc2nc([C@H]3Cc4ccccc4S3)[nH]c2c(Cl)n1 587043161 PPCKUQSQWJXQDT-SNVBAGLBSA-N 322.220 4.654 0 1 DJAF Fc1cc2[nH]c([C@H]3Cc4cc(Cl)ccc4O3)nc2cc1Cl 587079282 BZGAONQXNLCGKT-CQSZACIVSA-N 323.154 4.685 0 1 DJAF Cc1c(F)cc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1F 587133484 YBWQLVXCCZVDRB-UHFFFAOYSA-N 314.669 4.748 0 1 DJAF COc1c(C)cc(-c2cc3c4c(cccc4n2)CC3)cc1Cl 587209590 SWMZJSIICRGCIP-UHFFFAOYSA-N 309.796 4.971 0 1 DJAF Cc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)oc1C 587534648 WYQSJJPAAAVJTP-FQEVSTJZSA-N 310.393 4.656 0 1 DJAF C[C@@H](Cn1cc(Cl)cn1)c1nc(-c2ccc(F)cc2)cs1 587922800 WMVUFTHMEYCBTP-JTQLQIEISA-N 321.808 4.603 0 1 DJAF Oc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1 1857609460 QZZHZLPSCPBQLM-UHFFFAOYSA-N 316.360 4.813 0 1 DJAF CC=C(C)C(=O)OCC1=C[C@H](O)[C@@H]([C@H](C)CCC=C(C)C)CC1 2356545354 RHEHVLIPKYPSSK-QRQLOZEOSA-N 320.473 4.576 0 1 DJAF CC(=O)[C@@H]1[C@H](CCC=CCc2ccccn2)C=C[C@H]2CCC[C@H]21 2356657092 USGQADYZRWUBHS-VURPSTOHSA-N 309.453 4.768 0 1 DJAF Cc1ccccc1-c1c[nH]c([C@H](O)c2ccc(C(C)(C)C)cc2)n1 61897279 ZOWSEVMKSXKFFQ-LJQANCHMSA-N 320.436 4.764 0 3 DJAF Nc1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1 3832064 XAMIWMNJLLTESP-UHFFFAOYSA-N 311.388 4.993 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(CO)[C@@H]1C=C2 13301975 NVXMKMSYGAERCC-ZCNNSNEGSA-N 300.442 4.599 0 1 DJAF biogenic CC(C)(C)NC(=O)/C(=C\Sc1ccccc1)c1ccccc1 31904814 APHOPDRCFGKIKO-VKAVYKQESA-N 311.450 4.735 0 1 DJAF C/C1=C\[C@H](O)C[C@@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C/CC1 33953318 RIVKDDXPCFBMOV-WSMBRCSESA-N 306.490 4.783 0 1 DJAF Cc1cccc([C@@H]2C[C@H](O)Cc3ccc4ccccc4c3N2)c1 40981251 KHKAJXFSTDXXPP-QUCCMNQESA-N 303.405 4.609 0 1 DJAF CC(C)=C1C=C2CC[C@H]3[C@](C)(C(O)O)CCC[C@]3(C)[C@H]2CC1 59066186 MZCCLBQMNVIBAW-ONCXSQPRSA-N 304.474 4.576 0 1 DJAF in-vitro COc1ccccc1-c1cn(C/C=C(\C)CCC=C(C)C)nn1 66066627 QTDFFYLNSLDYTO-FOWTUZBSSA-N 311.429 4.646 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(C)c(C)cc3[nH]2)s1 587014884 SJTXQLAXLZEAMN-GFCCVEGCSA-N 315.442 4.709 0 1 DJAF Clc1cccc(Cl)c1[C@@H]1C[C@H]1c1nc2cccnc2[nH]1 587048235 GKGUMCQQQPRVCC-RKDXNWHRSA-N 304.180 4.536 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C)cc1C)CC2=O 587479629 DTWVOGKRRDVDHJ-OAQYLSRUSA-N 324.420 4.842 0 1 DJAF CCc1ccc2nc(COc3cccc(OCC(C)C)c3)[nH]c2c1 587566038 QPAIMHZDFRPEAG-UHFFFAOYSA-N 324.424 4.739 0 1 DJAF O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc[nH]2)c1 1857551477 ZXQBHPWGXXQTIO-UHFFFAOYSA-N 311.772 4.979 0 1 DJAF c1ccc(Cn2c(-c3nc4cccnc4[nH]3)cc3ccccc32)cc1 1857760790 OBEHVGMGMCXGOS-UHFFFAOYSA-N 324.387 4.628 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCCC(C)=CC=C2C(=O)O[C@H](O)[C@H]21 2356816509 DBZOIKKTKWYPKT-DUPRYPCISA-N 318.457 4.533 0 1 DJAF C/C(=C/CO)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 5369227 LEOHDQKUMQKLMP-UPDAGZRNSA-N 308.506 4.699 0 1 DJAF CN(C)[C@@H]1C[C@H](c2ccc(Br)cc2)c2ccccc21 5965152 FAVRAXVBHORDCR-IAGOWNOFSA-N 316.242 4.587 0 1 DJAF Cc1cc(C)c(CN[C@@H](C)Cc2c[nH]c3ccccc23)c(C)c1 28820716 YQKYUXFZTCYQRN-KRWDZBQOSA-N 306.453 4.814 0 1 DJAF CCO[C@H](c1ccc(Cl)cc1)[C@H](SC(C)C)n1ccnc1 45356733 NDYIEXPEQXABQD-CVEARBPZSA-N 324.877 4.955 0 1 DJAF Cc1ccc(C(=O)[C@@]2(CCC(C)(C)C)CCNC2)cc1Cl 58580982 MZGJPVOTOHUEGK-SFHVURJKSA-N 307.865 4.637 0 1 DJAF C/C1=C\C=C(/C(C)C)CC[C@](C)(O)[C@H](O)CC/C(C)=C/CC1 238759259 HLZAFQLCVOUSQF-IGHKJZGESA-N 306.490 4.928 0 1 DJAF COc1c2c(cc3c1[nH]c1ccccc13)C(=O)O[C@H]2C=C(C)C 238772847 XZHTYICWMYOJBZ-HNNXBMFYSA-N 307.349 4.507 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(Cl)ccnc2[nH]1 587952243 NJPATOCTICLHSY-GVXVVHGQSA-N 307.825 4.658 0 1 DJAF Fc1ccc([C@@H](Oc2ccc(Cl)cc2)[C@H]2CCCNC2)cc1 13530712 AUZWJAMWJZUPHQ-KBXCAEBGSA-N 319.807 4.599 0 1 DJAF Cc1c2c(cc3occc13)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 14883783 MAZMVBKGDXFTOE-HOJAQTOUSA-N 312.409 4.836 0 1 DJAF biogenic c1ccc(CN(c2ccc3sccc3c2)C2CCNCC2)cc1 43022000 RNLDMCBNMHSZQI-UHFFFAOYSA-N 322.477 4.660 0 1 DJAF COc1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2cc1Cl 586884486 IKTNGYYYOKNVRE-YJYMSZOUSA-N 324.811 4.596 0 1 DJAF Cc1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1 587067901 BCNPVYQNFFYZGB-UHFFFAOYSA-N 308.772 4.582 0 1 DJAF Oc1cccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc12 587083730 IJZBDBHYUNGZPJ-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF O=C(c1cc(F)cc(F)c1F)c1coc2ccc(Cl)cc12 587278715 RXBWGHABVOYPSA-UHFFFAOYSA-N 310.658 4.735 0 1 DJAF COc1ccc(C(=O)c2coc3ccccc23)cc1C(F)(F)F 587281069 SPSYBCUOWBRGEY-UHFFFAOYSA-N 320.266 4.691 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C)CC1(C)C 587484443 SEJUOLKNLRHPAN-BUXKBTBVSA-N 302.414 4.505 0 1 DJAF CCc1c(C)[nH]c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587527776 UQZIAODJLWJYSJ-IBGZPJMESA-N 323.436 4.779 0 1 DJAF COc1cc(C)ccc1OCc1nc2cc3ccccc3cc2[nH]1 587564195 NTSABGROJPBUDC-UHFFFAOYSA-N 318.376 4.612 0 1 DJAF O=C(c1c(-c2ccccc2)[nH]c2cc(F)ccc12)C(F)(F)F 587633990 SAQVYQVUHYLACK-UHFFFAOYSA-N 307.246 4.719 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3cc(C(=O)OC)n(C)c3)c(C)c2c1 587641499 GKRHFUDDCRCIES-GFCCVEGCSA-N 324.424 4.782 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(F)c(F)cc2[nH]1 587950331 BECUNPWDDDWBKP-MMPTUQATSA-N 308.372 4.888 0 1 DJAF COc1cc(OC)c2[nH]c(/C=C(/C)C3CCCCC3)nc2c1 587966679 DOLGOAZAMWMKMG-XFXZXTDPSA-N 300.402 4.564 0 1 DJAF CC(C)[C@H]1C[C@]2(NCCc3cccc(Cl)c32)c2ccccc21 963392175 YJENNHNKDHUXQF-UZLBHIALSA-N 311.856 4.873 0 1 DJAF CC(=O)CC[C@@H]1[C@@H](C[C@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C 2356598665 XBFZOHMYMWZROB-IAOVAPTHSA-N 316.441 4.551 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 5632209 AURFZBICLPNKBZ-XGFHXOJWSA-N 318.501 4.595 0 1 DJAF endogenous,in-man CC(C)c1cc2c(cc1O)[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1C=C2 14410510 SEJZZXYEUMTCIZ-DJKXOVBDSA-N 300.442 4.597 0 1 DJAF biogenic COc1cc(OC)c2[nH]c3c4c(c(C)cc3c2c1)OC(C)(C)C=C4 15257211 APZRRMFSHXMDTQ-UHFFFAOYSA-N 323.392 4.831 0 1 DJAF endogenous,in-man CC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)[C@H]1C 26258545 WBUFQHQZQDTYOS-LLVKDONJSA-N 321.877 4.695 0 1 DJAF CC(C)c1ccc(CN(CCCCN)Cc2ccccc2)cc1 27656590 CEUNGAHALFYHGY-UHFFFAOYSA-N 310.485 4.551 0 1 DJAF CO[C@@H](CCc1ccccc1)CC(=O)CCCc1ccccc1 40937912 VBTOLIDIZCEFLC-NRFANRHFSA-N 310.437 4.616 0 1 DJAF O=C(O)/C=C(/CCc1ccc(C(F)(F)F)cc1)c1ccccc1 42922919 SHNYYAODTRQAGP-QINSGFPZSA-N 320.310 4.806 0 1 DJAF CN(c1cccc(F)c1)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@H]2O1 72104669 ZPQHEEIPCBIUCN-MSOLQXFVSA-N 322.383 4.992 0 1 DJAF c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1 95579980 XAMJZICIEQIVJK-FGZHOGPDSA-N 320.480 4.661 0 1 DJAF Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1 95591791 QBARVXAQLMAXTF-UHFFFAOYSA-N 307.418 4.947 0 1 DJAF COc1ccc([C@@H]2CC(=O)c3c(cc(C)c(Cl)c3C)O2)cc1 96927840 AHGMVYGCVIPGMR-HNNXBMFYSA-N 316.784 4.672 0 1 DJAF Cc1ccccc1[C@H](O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 103268546 ZYPPUARTBAUFPJ-FCIYXJNOSA-N 321.464 4.726 0 1 DJAF CC(=O)n1c2cccc(Cl)c2c2cc(-c3ccccc3)nnc21 299828199 SUCPTXVNWPTBSV-UHFFFAOYSA-N 321.767 4.565 0 1 DJAF O=C(/C=C/c1ccc(O)cc1)OCCCCCCc1ccccc1 473105545 SSCGZNCXUHEXPT-DTQAZKPQSA-N 324.420 4.752 0 1 DJAF CC(C)c1nc2cccc3c2c(c1Cc1cccc(N)c1)CC3 587211190 MZZYINWCWQFARY-UHFFFAOYSA-N 302.421 4.630 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)Cc1cc(C)ccn1 963235617 XBXUIVQKHMVZFS-DYESRHJHSA-N 308.469 4.505 0 1 DJAF Fc1ccc(CCc2nc3cc(-c4cccs4)cnc3o2)cc1 1857574223 BZJVDGZQLVFKOK-UHFFFAOYSA-N 324.380 4.876 0 1 DJAF CC(=O)Oc1cc(C)cc(O[C@@H]2C[C@H](C)CC=C2C(C)C)c1 2356283778 BAEUPHPDJDLQKX-BFUOFWGJSA-N 302.414 4.680 0 1 DJAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CCC(=CC(=O)O)O2 2356353187 JRTIPZZHBKLULA-LRHNDGHRSA-N 306.446 4.767 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@@](C)(O)C=C[C@@H]1C(C)C 2356382003 JDHFPLQEBDVGBA-QWFCFKBJSA-N 320.473 4.574 0 1 DJAF CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)COC(C)=O 2356506375 BJRRAOBNPCAUSZ-UHFFFAOYSA-N 322.445 4.512 0 1 DJAF COc1ccccc1[C@@](C)(O)/C=C/C1=C(C)CCCC1(C)C 38926744 XEDFAKIVTPUUOS-PKHIPVCBSA-N 300.442 4.986 0 1 DJAF CCCC[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1 84587355 BCEDRRBIGJTGCB-UHFFFAOYSA-N 317.412 4.978 0 1 DJAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 95919073 FLGAFUAMEXILLB-BCXNIRJGSA-N 302.458 4.730 0 1 DJAF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@@](C)(c1sccc1C)CC2=O 587494482 LYRTUOBKBHQEPJ-GOSISDBHSA-N 316.422 4.595 0 1 DJAF COc1ccc(/C=C/c2cccc(N)c2)cc1-c1ccccn1 1857602832 LHNGMPRQWIGFMU-CMDGGOBGSA-N 302.377 4.510 0 1 DJAF CC(=O)CC[C@@H]1[C@H](C[C@@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C 2356598668 XBFZOHMYMWZROB-XYPHTWIQSA-N 316.441 4.551 0 1 DJAF CCOC(=O)c1nc2cc3n(c(C)c-2c1C)[C@@H](C)C(CC)=C3C 1031684 DRODNPYEQZVCID-LBPRGKRZSA-N 312.413 4.540 0 3 DJAF CCCCC[C@@H](C)NCc1coc(-c2cccc(F)c2F)n1 72184716 OTMSBHNKINRSSF-GFCCVEGCSA-N 308.372 4.678 0 1 DJAF Fc1ccc(-c2nc3c(Nc4ccccc4)nccc3[nH]2)cc1F 74386307 RRMCBAPELDXSTD-UHFFFAOYSA-N 322.318 4.647 0 1 DJAF Cc1cccc(Cn2ccc3nc(-c4ccccc4F)nc-3c2)c1 100068460 UKYQAJDHVMTXFL-UHFFFAOYSA-N 317.367 4.546 0 1 DJAF Fc1ccc(-c2n[nH]c3ccc(CCc4ccccn4)cc23)cc1 164847109 QEYHOTJANLQECO-UHFFFAOYSA-N 317.367 4.549 0 1 DJAF CN1[C@@H]2CC[C@@H]1[C@@H](c1ccc(F)cc1)[C@H](c1ccc(F)cc1)C2 169324097 HXQXDKYGUZKIHL-WCIQWLHISA-N 313.391 4.699 0 1 DJAF CC1(C)CC(=O)[C@@H]2C(=NC(c3ccccc3)=C[C@@H]2c2ccco2)C1 169723778 ZRMJMZUGRFBWRU-QRWLVFNGSA-N 319.404 4.864 0 1 DJAF Cc1ccc(CSCCc2nc3ccc(F)c(C)c3[nH]2)cc1 586971528 YTRDOJUIRWBEBQ-UHFFFAOYSA-N 314.429 4.795 0 1 DJAF Cc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1Br 587024696 AOLVWXXJOZGJQD-NSCUHMNNSA-N 319.227 4.866 0 1 DJAF Cc1ccc2c(ccc3nc(CCc4ccccc4Cl)[nH]c32)n1 587059139 OUVRQDUDEMZWIL-UHFFFAOYSA-N 321.811 4.858 0 1 DJAF Cc1cnc(Cl)c2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc12 587088391 ZIECONPLGIBFQN-UHFFFAOYSA-N 317.179 4.721 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2ccc(F)c(F)c2[nH]1 587154258 ARZDWSZZLJGLLA-LBPRGKRZSA-N 306.287 4.510 0 1 DJAF CC1=C(C[C@H]2CC(=O)c3cc(C)cc(N)c3O2)C(C)(C)CCC1 587404249 CVMXCFDBZSCDIU-AWEZNQCLSA-N 313.441 4.828 0 1 DJAF O=C1C[C@H](CCc2ccccc2)Oc2c1ccc1c2CCCC1 587521356 BVRRYDVIZGEQFK-KRWDZBQOSA-N 306.405 4.532 0 1 DJAF COCc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587630994 UAPPDSZLYJMZDA-UHFFFAOYSA-N 307.727 4.913 0 1 DJAF CCN(C(=O)c1c(C)[nH]c2cccc(F)c12)c1ccccc1C 587634769 DSCDGTGJGLAWOM-UHFFFAOYSA-N 310.372 4.591 0 1 DJAF CCOc1ccc(OCC)c(-c2nc3cc(C)c(C)cc3[nH]2)c1 587778020 HLFPSEJEPKNGDX-UHFFFAOYSA-N 310.397 4.644 0 1 DJAF CCc1ccc2nc(C3(c4cccc(OC)c4)CCCC3)[nH]c2c1 587933493 POADVOZLCXHOES-UHFFFAOYSA-N 320.436 4.994 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@@](O)(C(C)C)CCC(C)=CCC1 2356652722 NUOXLOLARGRCGE-VQTJNVASSA-N 306.490 4.928 0 1 DJAF CNCC[C@@H](Oc1cccc2ccccc12)c1ccc(OC)cc1 13588082 CRAGVFOTRKKIFB-HXUWFJFHSA-N 321.420 4.578 0 1 DJAF S=c1oc2ccc(Cl)cc2n1[C@@H]1OCCc2ccccc21 25979723 IBCDBQZVPBMLFX-OAHLLOKOSA-N 317.797 4.737 0 1 DJAF COc1c(C)cnc(/C=C/[C@@]2(C)Nc3ccccc3S2)c1C 29550638 BRWDPZFXFRIOSE-BBVFFXRHSA-N 312.438 4.654 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2ccc(F)c(F)c2)n1 72180917 MXKHJPSDXQGVRL-LBPRGKRZSA-N 308.372 4.678 0 1 DJAF c1ccc(C2=NC(c3cccs3)=N[C@H]2c2ccccc2)cc1 102865476 VHNLAHFJLHXUFA-KRWDZBQOSA-N 302.402 4.739 0 1 DJAF C/C=C(/C)C(=O)OC[C@@H]1CC[C@@H](C(C)C)c2cc(C)c(O)cc21 238758586 VWGRLMRANJKGMI-GCNXLRFNSA-N 316.441 4.827 0 1 DJAF Sc1cccc(N=c2[nH]c(-c3cccc(Cl)c3)cs2)c1 473090005 UIDQADUDIQYLEE-UHFFFAOYSA-N 318.854 4.918 0 1 DJAF CCc1ccc(-c2nc3cccc(F)c3[nH]2)cc1Br 586978026 XHYLYYIGSBQALQ-UHFFFAOYSA-N 319.177 4.694 0 1 DJAF Cc1cc(Cl)cc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c12 587138332 HVWUPZBRFLSRSV-UHFFFAOYSA-N 324.733 4.727 0 1 DJAF COc1c(Cl)cc(C(=O)c2coc3ccccc23)cc1Cl 587281045 QVZDECNVJPQVON-UHFFFAOYSA-N 321.159 4.979 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CCCCC3)CC1)O2 587406391 GUTZAWBHNLHHMQ-UHFFFAOYSA-N 313.441 4.806 0 1 DJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C 587524321 LYTQDPFNQAOGTP-HXUWFJFHSA-N 322.404 4.589 0 1 DJAF O=C(O)c1cccc2c(-c3ccccc3)c(C(F)(F)Cl)[nH]c12 587638842 RDNPKGJGHPZQFG-UHFFFAOYSA-N 321.710 4.821 0 1 DJAF CC(C)=CCCC(=C[C@@H]1C[C@H](C)[C@H]2CCC(C)=C[C@@H]2O1)C(=O)O 2356782799 KGFSIUAWNYADAC-KANFNMMFSA-N 318.457 4.894 0 1 DJAF FC(F)(F)c1ccccc1-c1cncnc1Nc1ccccc1 4258597 DZSYYVZOXDPQHV-UHFFFAOYSA-N 315.298 4.906 0 1 DJAF Cc1ccc(Cl)cc1O[C@H](c1ccccc1)C1CCNCC1 13530954 DHIPDLAIUJTKTC-LJQANCHMSA-N 315.844 4.768 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3COC(=O)[C@@H]3CC[C@H]21 14714326 WCUOOFAOAONCLX-VMGHMQSFSA-N 304.474 4.818 0 1 DJAF Fc1ncc([C@@H]2C[C@H]3N[C@@H]2c2ccccc23)cc1-c1ccccc1 28864715 CZYVZKBXPYWXIG-DFQSSKMNSA-N 316.379 4.761 0 1 DJAF Clc1ccc2c(c1Cl)CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21 96929834 XWQSXOFSOWLMBI-DJIMGWMZSA-N 318.247 4.779 0 1 DJAF COC(=O)CCCCCCC[C@@H]1C[C@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12 535386043 KEHCOLZYLZEADP-HFLAVNTLSA-N 316.485 4.674 0 1 DJAF biogenic,in-vitro Cc1ccc(-c2nc(-c3nc4c(C)ccnc4[nH]3)c(C)s2)cc1 587013526 ZWNGAPZKMQFMHD-UHFFFAOYSA-N 320.421 4.674 0 1 DJAF Clc1cccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587017584 NQUJQUFKTISTGI-UHFFFAOYSA-N 315.785 4.524 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587162647 XXTKKDOODYFBKM-ZJUUUORDSA-N 322.717 4.905 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3c(F)cc(F)cc3[nH]2)cc1 587249458 ASSUDTFKKZOREN-UHFFFAOYSA-N 321.330 4.757 0 1 DJAF CC(C)Oc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587780420 AFIFKQRYNKYXFV-RMKNXTFCSA-N 322.408 4.580 0 1 DJAF C1=Cc2cc([C@H]3c4ccsc4CCN3Cc3ccco3)ccc21 962703398 BMFKKKJVDOBGEZ-FQEVSTJZSA-N 319.429 4.973 0 1 DJAF CC(C)=CCOc1cccc(NC(=O)Nc2cccc(C)c2)c1 1772604018 YQDCYQOYIFIFKO-UHFFFAOYSA-N 310.397 4.984 0 1 DJAF CC1=CCC[C@](C)(O)C=CC[C@@](C)(O)C=C[C@@H](C(C)C)CC1 2356725841 AOQMWFKDNPIGHO-SLFFLAALSA-N 306.490 4.783 0 1 DJAF CC(C)=CCC[C@@]1(C)c2c(c3c(C)cccc3oc2=O)O[C@@H]1C 13416082 SAUZGCXLRDODLW-JLTOFOAXSA-N 312.409 4.886 0 1 DJAF biogenic CCC[C@@H](OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O 13671681 DXAZLKAOWFRAEW-QGZVFWFLSA-N 318.800 4.777 0 1 DJAF CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12 14945705 ATAGSVBVHYBWCY-UHFFFAOYSA-N 318.635 4.667 0 1 DJAF CCC[C@H](N)c1nc2ccccc2n1Cc1ccc(Cl)cc1 19734777 YRHJQSJIBHRQCD-HNNXBMFYSA-N 313.832 4.538 0 1 DJAF c1ccc(-c2cc(-c3cccs3)cc(-c3ccncc3)n2)nc1 26579949 RUVWDHGZSLSCLK-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF CC(C)=CC/C=C(/C)[C@H]1CC[C@@H]2CCC=C3CO[C@@H](O)[C@@H]3[C@@H]12 145082195 CHAVWXSUVDIUSK-DCZRLQFRSA-N 302.458 4.616 0 1 DJAF CC(C)CCN1c2ccccc2[C@@]2(CCC(C)C)CCN(C)[C@@H]12 169369162 ZYKGTEZXVRKGSC-LEWJYISDSA-N 314.517 4.888 0 1 DJAF COC(=O)Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587243749 QAJYTXFBEHYFBI-UHFFFAOYSA-N 317.348 4.561 0 1 DJAF Cc1ccc([C@H]2CCC[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587405103 JKZDCFBKABZMOQ-DYESRHJHSA-N 321.420 4.557 0 1 DJAF Cc1cnc(Cl)c2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc12 587965672 VEQXLAPLVHWZPQ-UHFFFAOYSA-N 313.832 4.759 0 1 DJAF O=C(O)CCC=CCCCCCCCC[C@H]1C=C(CO)CC1 2356780593 ZXIGBEJUHRDZNV-QGZVFWFLSA-N 308.462 4.857 0 1 DJAF CCC=CCC=CCC=CC[C@H](O)C=CC=CCCCC(=O)O 2356847553 OXOPDAZWPWFJEW-IBGZPJMESA-N 318.457 4.964 0 1 DJAF C[C]1C=C(C)C=CN1CC(=O)c1ccc(-c2ccccc2)cc1 2356851551 YGCITNCYGKWXLJ-UHFFFAOYSA-N 302.397 4.864 0 1 DJAF C(=C/c1ccccc1)\COCC1CCN(Cc2ccccc2)CC1 1536084 AMRCLUNCVPHMMQ-KPKJPENVSA-N 321.464 4.629 0 1 DJAF CC[C@@]1(c2ccc(C)cc2)Oc2ccccc2-n2cccc2C1=O 13801584 LRKSZHPGBHPTGM-NRFANRHFSA-N 317.388 4.666 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1[C@@H](O)C2 14410577 XEJHUBFVQWSNJW-NSHGMRRFSA-N 302.458 4.517 0 1 DJAF biogenic Clc1cc2nc(C(Cl)(Cl)Cl)oc2c2ncccc12 28251065 MSTYVDAOQUIOFO-UHFFFAOYSA-N 321.978 4.856 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3occc3C)[C@]21C 39004733 QAEQPBLQLDOSJL-UHBFJLORSA-N 314.425 4.965 0 1 DJAF COc1cc(C(=O)c2ccccc2)cc(O)c1-c1cccc(C)c1 115499929 XGIFDISIJIJHKW-UHFFFAOYSA-N 318.372 4.607 0 1 DJAF Oc1ccc(-c2c(-c3ccccc3)oc3cc(O)ccc23)c(O)c1 163320654 NGKMAAWLDYOLSL-UHFFFAOYSA-N 318.328 4.884 0 1 DJAF C/C1=C/C[C@@H](C(C)C)/C=C\[C@](C)(O)CC/C=C(\C)CC(=O)C1 195142689 QZVGSTYTRPBOKT-VDXNLYCZSA-N 304.474 4.992 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O 238760355 LAGHKRLLDKVJHS-UFEHZTMNSA-N 322.489 4.647 0 1 DJAF CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(Cl)n2)c1 238808826 CHRWUNQPSNJQBT-UHFFFAOYSA-N 302.849 5.392 0 1 DJAF Cc1cccc2nc(CCCCCCCCCCCO)[nH]c12 586894437 FLHBHGVGVMHHRT-UHFFFAOYSA-N 302.462 4.917 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cc(C)c(C)cc4[nH]3)cs2)o1 587016848 OOONHTSEAQAXDD-UHFFFAOYSA-N 309.394 4.872 0 1 DJAF Fc1ccc(S)cc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587140667 ICYXSGYGTQHFOR-UHFFFAOYSA-N 312.291 4.677 0 1 DJAF Fc1ccc2[nH]c(-c3nc4ccc(F)c(F)c4[nH]3)c(Cl)c2c1 587174922 OCLGXPNJHKXUPC-UHFFFAOYSA-N 321.689 4.782 0 1 DJAF CCOc1cc(-c2nc3cc(Cl)cc(C)c3[nH]2)ccc1C 587778108 JEWVBKNNCANWGG-UHFFFAOYSA-N 300.789 4.899 0 1 DJAF S=c1ssc(-c2cnccn2)c1Cc1ccccc1 653851587 YMIWZNLNTHRFIV-UHFFFAOYSA-N 302.449 4.587 0 1 DJAF CC(C)c1ccc2c(c1)[C@H](O)C[C@H]1C(C)(C)C(=O)CC[C@@]21C 2356807912 YHADTDKGWJAAEL-UWVAXJGDSA-N 300.442 4.510 0 1 DJAF COc1cccc([C@](C)(O)/C=C/[C@@H]2C(C)=CCCC2(C)C)c1 49067356 XBIXZSGZZAGIEA-FFZDDMFNSA-N 300.442 4.841 0 1 DJAF COc1cccc(-c2cc3c(Nc4ccccc4)nccc3[nH]2)c1 74386872 CRNQWSJJFHLMEV-UHFFFAOYSA-N 315.376 4.982 0 1 DJAF CC1=CCC[C@H]2[C@@]1(CO)CC[C@@H](C)[C@]2(C)CCc1ccoc1 207961053 LHDOFIYEALRHPZ-GEALJGNFSA-N 302.458 4.983 0 1 DJAF CC(C)=CCOc1ccccc1[C@@H]1CC(=O)c2ccccc2O1 299865395 NQGFXGJNUFSCGE-FQEVSTJZSA-N 308.377 4.738 0 1 DJAF CC(C)c1nc2cc(C(=O)O)ccc2n1-c1ccccc1Cl 314376046 PYLFOHHWVPPZPY-UHFFFAOYSA-N 314.772 4.501 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587133841 CUTXKWUIEAAWSO-UHFFFAOYSA-N 302.324 4.511 0 1 DJAF Cc1cccc(OCc2nc3cc(Cl)c(F)c(F)c3[nH]2)c1C 587563461 FOVYFGUDRDQZPY-UHFFFAOYSA-N 322.742 4.690 0 1 DJAF CC(C)=CCOc1cccc(NC(=O)Nc2ccc(C)cc2)c1 1772627501 UGMYCYLIQAHHPR-UHFFFAOYSA-N 310.397 4.984 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3 2356647371 KOMQIFOLNCGLSW-FNWGZNAISA-N 316.485 4.659 0 1 DJAF CN(C)C1CCC2(CC1)O[C@@](C)(c1ccccc1)c1ccccc12 27710519 WOTDXRUCVSKHNX-QUENFVSXSA-N 321.464 4.680 0 1 DJAF C[C@@H](COC(=S)Nc1ccc(Cl)cc1)c1ccccc1 45498177 FNAVTEHQGXCQGY-LBPRGKRZSA-N 305.830 4.857 0 1 DJAF COc1ccc(Nc2cc(/C=C/c3ccccc3)oc(=O)c2)cc1 71317369 XRJUQZNEJBPKKD-JXMROGBWSA-N 319.360 4.562 0 1 DJAF Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccccc2)cc1 95559259 GLXWHSSCMFPQGL-UHFFFAOYSA-N 307.418 4.947 0 1 DJAF Fc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1F 587087242 JSPSRKSLNGLWPL-UHFFFAOYSA-N 303.699 4.643 0 1 DJAF C[C@]1(C(=O)c2coc3ccc(Cl)cc23)CC1(Cl)Cl 587278392 LLEMLGZPHLCGFZ-GFCCVEGCSA-N 303.572 4.853 0 1 DJAF COC(=O)c1cc(Cl)c2[nH]c(CC3CCCCCC3)nc2c1 587961237 QNQCMAJSGQGJII-UHFFFAOYSA-N 320.820 4.516 0 1 DJAF Cc1ncc(-c2c(F)ccc(F)c2F)n1-c1ccc(Cl)cc1 1772577853 PXLGRCQGVDNGCI-UHFFFAOYSA-N 322.717 4.918 0 1 DJAF COC[C@@]1(O)C2(CCCC2)[C@H]2CC[C@@]1(C)[C@]2(C)C1CCCCC1 2356354279 XMUPDNDAPQJFTD-HUUJSLGLSA-N 320.517 4.941 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 61946872 NJLJJFIONZORRL-LGZVPWNVSA-N 314.469 4.724 0 3 DJAF CCn1ccc2cc([C@@H](c3ccc(F)cc3)n3ccnc3)ccc21 3917253 OTIGTACSUNMYAA-HXUWFJFHSA-N 319.383 4.635 0 1 DJAF CCc1cc2c(cc1OC)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 15205124 DBCCBGJAULLWPM-QUCCMNQESA-N 300.442 4.928 0 1 DJAF biogenic CCCC(=O)SCCCCCCC(=O)Nc1ccccc1 28120423 QMJSGYNMPWEHMX-UHFFFAOYSA-N 307.459 4.636 0 1 DJAF O=C(c1ccc(-c2ccc(O)cc2Cl)cc1)c1cccc(O)c1 73198998 WOSDRBVPQTZWNZ-UHFFFAOYSA-N 324.763 4.649 0 1 DJAF CC(C)CNc1cc(-c2cccc(-c3ccccc3)c2)ncn1 82160816 PJJUQMQTUCWCSB-UHFFFAOYSA-N 303.409 4.879 0 1 DJAF CCSC[C@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1 96914791 BUHYNSCVXFKNPC-ZDUSSCGKSA-N 318.313 4.830 0 1 DJAF CCCCCCNC(=O)c1ccc2c(c1)Nc1ccccc1C2 169331652 VWQXASHHPTXTMX-UHFFFAOYSA-N 308.425 4.645 0 1 DJAF CC(C)(C)Nc1c(-c2cccc(C#N)c2)nc2ccc(Cl)cn12 207083334 AAOJDMVYFBSKFT-UHFFFAOYSA-N 324.815 4.737 0 1 DJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2n1 586892276 WGSJESVRGCJSOS-BTYIYWSLSA-N 317.436 4.627 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2cc(Cl)ncc2[nH]1 586964103 UUHJXDNPVAQGIF-JTQLQIEISA-N 303.818 4.606 0 1 DJAF Cc1cccc2c1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587527379 UQIFDMLJOBMMIK-JOCHJYFZSA-N 318.416 4.681 0 1 DJAF Cc1cc(Cl)cc2c(C(=O)C3CC3)c(C(F)(F)F)[nH]c12 587624548 OLBNSJCVIUJETE-UHFFFAOYSA-N 301.695 4.741 0 1 DJAF Cc1cc(Cl)ccc1-n1nc2cc1Oc1ccc(F)cc1-2 587874271 SBGSMNZDBZRFQY-UHFFFAOYSA-N 300.720 4.746 0 1 DJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2n1 587951960 VHQHZDGSLZOWFL-UHFFFAOYSA-N 321.424 4.854 0 1 DJAF CC1=CCC[C@@](C)(O)[C@H]2C[C@@H](C=C(C(C)C)CC1)[C@@](C)(O)C2 2356420684 KCJQGLUFFPAFEG-WCIQWLHISA-N 306.490 4.617 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C(=O)O)O[C@@]3(C)CC[C@H]12 2356695859 ZLZZZLNMOSWQFS-SOXQQHAUSA-N 308.462 4.641 0 1 DJAF CC(C)NCCc1oc2ccccc2c1CCc1ccccc1 13529391 QGUOBXBUWGKWBE-UHFFFAOYSA-N 307.437 4.759 0 1 DJAF CCCc1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1 26380239 QKTLZRFDTQYKJU-UHFFFAOYSA-N 319.209 4.624 0 1 DJAF Cc1ccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2c1 33977474 ZJLXFMOCVUROFH-UHFFFAOYSA-N 303.340 4.511 0 1 DJAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2c2cc(C(C)C)no2)N3C)cc1 36270992 NNUGMIGHMIYPID-PLOVASNDSA-N 324.468 4.840 0 1 DJAF C/C(=C\C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12 36432767 UDVZMOTUBCVGTA-SDAHIRSCSA-N 304.474 4.634 0 1 DJAF c1ccc(CCCOCCCN2CC[C@H]3CCCC[C@H]3C2)cc1 261102013 GORIVPRCNIUNIA-RTWAWAEBSA-N 315.501 4.538 0 1 DJAF O=C1C[C@@H](c2cc3ccccc3[nH]2)Oc2c1ccc1c2CCCC1 587524195 KQLFRMURNKPHMX-FQEVSTJZSA-N 317.388 4.753 0 1 DJAF CCC/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820713 QGGREOGJKORRIS-LDTRIUGDSA-N 312.226 4.520 0 1 DJAF Clc1cccc2c1[C@@H](c1ccc3c4c(cccc14)CC3)NCC2 963390872 NWYWMEASVMZHOX-OAQYLSRUSA-N 319.835 4.827 0 1 DJAF CO[C@H]1COc2c(O)c3c(c4ccc(C)c1c24)CCCC3(C)C 2356494741 PQOYLMLWOHGIOA-AWEZNQCLSA-N 312.409 4.548 0 1 DJAF CC(=O)OC=CC(=COC(C)=O)CC[C@@H]1C(C)=CCCC1(C)C 2356674894 XTJQNWBGKWKIKL-GOSISDBHSA-N 320.429 4.673 0 1 DJAF CCCCCC=CC=C[C@@H](O)CCCCCCCC(=O)OC 2356708628 WRXGTVUDZZBNPN-GOSISDBHSA-N 310.478 4.944 0 1 DJAF CCc1c(-c2cccc(F)c2)ncn1CCc1ccccc1OC 198627843 OGNZLXGKQXGNCZ-UHFFFAOYSA-N 324.399 4.503 0 3 DJAF O=c1[nH]c2scc(-c3ccccc3)c2c(O)c1-c1ccccc1 28819378 CWMHWFSLRVRKRS-UHFFFAOYSA-N 319.385 4.629 0 1 DJAF O=C(C1CCCCC1)N1CC[C@@H]2C[C@H]1c1cc(Cl)ccc12 61943026 PSXVCTOKFHOLQN-DYVFJYSZSA-N 303.833 4.681 0 1 DJAF CC(C)Cn1cncc1-c1cccc(OCc2ccccc2)c1 103177385 PZSDKFUCVMBUQR-UHFFFAOYSA-N 306.409 4.785 0 1 DJAF C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@@H]2[C@@]1(C)/C=C/c1ccco1 238776355 WINLGOUJGZWPHM-UTLIRCNRSA-N 312.409 4.932 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@H]2C1 257403505 DDJITDJHDCLHOK-WOUUUYDWSA-N 316.441 4.617 0 1 DJAF endogenous,in-man Cc1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1 586896976 NWXUMXAGCRVKHR-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(C)cc(F)c3[nH]2)s1 587014035 GLGJEMZYYXDLIU-SNVBAGLBSA-N 319.405 4.540 0 1 DJAF Cc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587504104 MNWADXBTUHILSY-SFHVURJKSA-N 310.368 4.719 0 1 DJAF CCCC[C@@H](CC)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587874071 UCHYEISFEHOPIG-LLVKDONJSA-N 302.349 4.652 0 1 DJAF Cc1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1C 587950004 IMKPJBFJEPVCES-UHFFFAOYSA-N 310.441 4.665 0 1 DJAF Cc1ccc(-c2cn(-c3ccc(Cl)cc3)c(=O)s2)cc1 351750 NQEGIFJMNRULGM-UHFFFAOYSA-N 301.798 4.528 0 1 DJAF CSc1ccc([C@@H]2CN3CCC[C@@H]3c3c(C)cccc32)cc1 3784440 XXJIJVCRQQOZNH-RBUKOAKNSA-N 309.478 4.999 0 1 DJAF C/C=C(/C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@@H]12 15220788 GKUVHZNURNJUHA-WTYIVBPCSA-N 316.441 4.617 0 1 DJAF Cc1ccc(-c2nc(CN[C@@H](C)c3ccc(C)cc3)co2)cc1 72184259 VMAPRFWYLAMSMX-INIZCTEOSA-N 306.409 4.809 0 1 DJAF Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl 95589414 MCHVXQNUHBOZIA-GUYCJALGSA-N 322.235 4.723 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@H]1CC=C[C@@H]41)-c1ccccc1C2=O 587101312 RZLCRWQFUIKYOO-OCCSQVGLSA-N 309.368 4.895 0 1 DJAF O=C1c2ccccc2-c2cc(-c3cccnc3)nc3cccc1c23 587105561 DEBUFLQNPVUVTE-UHFFFAOYSA-N 308.340 4.508 0 1 DJAF Cc1cc2[nH]c(-c3ccc(OC(F)F)cc3)nc2cc1Cl 587130043 CQROHGYCASYESJ-UHFFFAOYSA-N 308.715 4.793 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)NCc3ccco3)c2c1 587642542 MIMCTZZRFJVYGI-GFCCVEGCSA-N 310.397 4.513 0 1 DJAF Nc1cc(Cl)ccc1-c1nc(-c2cc(F)ccc2F)cs1 587922394 OAQCSXURWLFVGL-UHFFFAOYSA-N 322.767 4.991 0 1 DJAF COc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1 1857539425 HKBLHFNEUUWGTB-UHFFFAOYSA-N 300.361 4.677 0 1 DJAF CC[C@]1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O 24169 VCKVLWJRJQKJIE-OAQYLSRUSA-N 317.388 4.666 0 1 DJAF Cc1ccc([C@@H]2SC3(CCN(C)CC3)c3ccccc32)cc1 27883619 FQGNTFWFAMVZHP-IBGZPJMESA-N 309.478 4.752 0 1 DJAF Clc1ccc([C@@H](c2ccc3[nH]ccc3c2)n2ccnc2)cc1 28569883 UBYSUZKGOKVEIR-SFHVURJKSA-N 307.784 4.656 0 1 DJAF CCOc1c(-c2occ(C)c2CO)ccc2c1CCCC2(C)C 45254211 BMIIIAAZDJXPMW-UHFFFAOYSA-N 314.425 4.760 0 1 DJAF CCCCN1CCC2(CC1)O[C@H](CCCF)c1ccccc12 45286361 PYBOXKUXTUANDS-GOSISDBHSA-N 305.437 4.599 0 1 DJAF Cc1ccc2c(c1)CN(CCc1ccc(C(C)C)cc1)C(=O)N2 45373234 ZQQFUBSVQKDIIP-UHFFFAOYSA-N 308.425 4.709 0 1 DJAF O=C(Nc1ccc(Cl)cc1)Nc1cccc2ccc(O)cc12 71332168 QMDXAPAIOBUAGC-UHFFFAOYSA-N 312.756 4.843 0 1 DJAF Cc1cccc(Nc2cc3c(cn2)cc(-c2cccnc2)n3C)c1 74372974 SSUSNHUOUUCCRN-UHFFFAOYSA-N 314.392 4.687 0 1 DJAF O=C(Nc1ccc(F)cc1)c1ccc(Sc2ccccc2)nc1 299832949 GZPNOUWXOUHGSD-UHFFFAOYSA-N 324.380 4.624 0 1 DJAF COc1cc2nc([C@H](C)SCc3ccccc3)[nH]c2cc1C 586962257 CSWOOUYTQJWGPQ-ZDUSSCGKSA-N 312.438 4.874 0 1 DJAF CCc1ccc2nc(-c3csc(-c4ccc(C)o4)n3)[nH]c2c1 587017246 UCKOJZMHSRZKSP-UHFFFAOYSA-N 309.394 4.817 0 1 DJAF COc1cc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2cc1C 587024106 VSFIICNRVUVMNZ-UHFFFAOYSA-N 321.405 4.670 0 1 DJAF N[C@@H](Cc1nc2ccc(Cl)cc2[nH]1)c1cccc2ccccc12 587258655 IABVUYZUURHTJG-INIZCTEOSA-N 321.811 4.612 0 1 DJAF C[C@]1([C@H]2C[C@H]3C=C[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521264 BMIBFCHDGVUKMY-QQBSGRKZSA-N 308.421 4.502 0 1 DJAF C/C(=C\c1nc2cc3c(cc2[nH]1)OCCCO3)C1CCCCC1 587969210 WTVKJNANUYZGCZ-JLHYYAGUSA-N 312.413 4.708 0 1 DJAF O=C(O)c1ccccc1Nc1ccccc1Nc1ccccc1 1911579526 KXAIEVGHJOIRJF-UHFFFAOYSA-N 304.349 4.872 0 1 DJAF COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3 13757609 LARDWCCMZDLNEL-GOSISDBHSA-N 307.437 4.534 0 1 DJAF O=C(/C=C/c1ccccc1)Nc1nc(-c2ccc(Cl)cc2)co1 95560042 MGKVBGXXLGJRLG-IZZDOVSWSA-N 324.767 4.647 0 1 DJAF COc1ccc([C@H]2[C@@H]3CC[C@@H](C[C@H]2c2ccc(C)cc2)N3C)cc1 103015004 ZCJYSKHDYKCJTO-JKLQHZFJSA-N 321.464 4.738 0 1 DJAF CC(C)=CCC[C@H](C)CCOC(=O)/C=C/c1ccc(O)cc1 103275208 HZZRAVZWWWKKMU-YHVDPYDOSA-N 302.414 4.721 0 1 DJAF CC(C)=CCC[C@@H](C)CCOC(=O)/C=C/c1ccc(O)cc1 103275210 HZZRAVZWWWKKMU-ONOODXEBSA-N 302.414 4.721 0 1 DJAF FC(F)(F)c1cccc2nc([C@@H]3Cc4ccccc4S3)[nH]c12 587042792 MJGAWYVJDLVWPH-ZDUSSCGKSA-N 320.339 4.971 0 1 DJAF Cc1csc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587532232 PADSKBKGGHHLKI-IBGZPJMESA-N 312.434 4.816 0 1 DJAF Cc1cc(Cl)cc2c(C(=O)c3ccco3)c(C(F)F)[nH]c12 587624654 OPLPAYIIUJRAQO-UHFFFAOYSA-N 309.699 4.891 0 1 DJAF Clc1cccc(-c2cn3c(-c4cccs4)cnc3cn2)c1 653755711 ZGDIJCDEIWCYCU-UHFFFAOYSA-N 311.797 4.778 0 1 DJAF C[C@@H]1CC[C@]2(O)[C@H](CCCC2(C)C)[C@]1(C)Cc1ccc(O)cc1 2356808539 YXLXSLZZCNDAPX-SKBHOOIQSA-N 316.485 4.928 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C(C)C)c2cc(C)c(O)cc2[C@@H]1C 13381467 MLVXDCDXUKQJID-SUPZJIPSSA-N 316.441 4.825 0 1 DJAF CCC[C@H](CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1 13682185 MEMCHWOZQTXCNY-CYBMUJFWSA-N 314.256 4.688 0 1 DJAF c1ccc(CNc2nc(-c3ccccc3)nc3ccsc23)cc1 13781383 DIFMLVKPCQLZQY-UHFFFAOYSA-N 317.417 4.970 0 1 DJAF COC(=O)CCc1ccc(OC/C=C(\C)CCC=C(C)C)cc1 14504788 IFTYVSGAAVELEY-SAPNQHFASA-N 316.441 4.864 0 1 DJAF CC(C)=CCN1C[C@H](C)n2c(=S)[nH]c3cccc(c32)[C@@H]1C 26274114 QJPJZVQFAPXTPA-STQMWFEESA-N 301.459 4.603 0 1 DJAF Cc1ccc(C(=O)C2CCN(Sc3ccccc3)CC2)cc1 27744113 GVODEKCMTVGIBW-UHFFFAOYSA-N 311.450 4.597 0 1 DJAF O[C@H](c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1 114255247 HIKORRABWGGUPU-OAHLLOKOSA-N 308.208 4.544 0 1 DJAF Clc1ccc(CN2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 587076406 LTTWJSTUUCSEGB-KRWDZBQOSA-N 311.816 4.553 0 1 DJAF Cc1cc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2cc1Cl 587083874 AEGXALHVHDBXGC-UHFFFAOYSA-N 318.207 4.653 0 1 DJAF CC(C)Oc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587160940 IPBRXYURUWFPDT-JKSUJKDBSA-N 310.372 4.760 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)(C(C)(C)C)O2 587412147 HHXMJYPWOUXFJM-GOSISDBHSA-N 315.438 4.546 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](CC)C1)CC2=O 587486084 WYGBVALVWIPTLK-BFUOFWGJSA-N 302.414 4.649 0 1 DJAF Cc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587521531 CLKQNKUKLZRWIF-HXUWFJFHSA-N 306.405 4.889 0 1 DJAF Cc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)o1 587532333 LEEYOALBGMHLTE-FQEVSTJZSA-N 310.393 4.656 0 1 DJAF Cc1ccccc1-c1ccc(Cc2nc3ccc(O)cc3[nH]2)cc1 587959836 QQGRCQCFBHBDBN-UHFFFAOYSA-N 314.388 4.835 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(Br)ncc3[nH]2)C1 587969351 NEILSAIDRCLKLF-NXEZZACHSA-N 322.250 4.650 0 1 DJAF CC1=CCC[C@H](C)CC(=O)[C@]2(C)CC(=O)[C@@H](C(C)C)[C@H]2CC1 2356538637 MCBCZGAOIAWLBI-ACZWYYKOSA-N 304.474 4.970 0 1 DJAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC 2356718491 XOZWUZWSKNEMSR-IRXDYDNUSA-N 308.462 4.842 0 1 DJAF CCCOC(=O)c1[nH]c2ccccc2c1Sc1ccccc1 13680280 GNWBIIYOHNDJAT-UHFFFAOYSA-N 311.406 4.886 0 1 DJAF CC1(C)C=Cc2c(ccc3c2O[C@@H](c2ccccc2)CC3=O)O1 31170244 GJRSGESHUAFWMY-GOSISDBHSA-N 306.361 4.577 0 1 DJAF biogenic CCC(=O)[C@@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@H]2CC[C@@H]1N2C 36270718 IPNBFKHSLCHSJS-BWKKGPAXSA-N 321.464 4.694 0 1 DJAF CN1[C@H]2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccc(F)cc1 87634382 HXQXDKYGUZKIHL-FUMNGEBKSA-N 313.391 4.699 0 1 DJAF CCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CC1)N2 95589204 GBQVMEOAUDISBW-IPELMVKDSA-N 301.430 4.537 0 1 DJAF Clc1ccc(C2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1 100788954 OIXPCGHWOPKIGQ-ROUUACIJSA-N 311.856 4.966 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C(=O)O)[C@]2(C)CC/C(C)=C/CO 238765976 WFWZEVUAJFNRMA-NEFSCSKUSA-N 320.473 4.569 0 1 DJAF FC(F)(F)Sc1ccc(/C=C/c2nc3cccnc3[nH]2)cc1 587123828 HGMKCHWGIMTGMB-VMPITWQZSA-N 321.327 4.740 0 1 DJAF Clc1cc(-c2cc3c4c(cccc4n2)CC3)cnc1Cl 587209020 FONTUABLJJMVCC-UHFFFAOYSA-N 301.176 4.702 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C)CC(C)(C)C1 587487012 YFFHZBXFJRUIQE-ZUOKHONESA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(C(C)C)CC2=O 587490094 ROIGBNZRWOLGTC-NRFANRHFSA-N 324.420 4.861 0 1 DJAF O=C1C[C@@H](c2ccc(Cl)o2)Oc2c1ccc1c2CCCC1 587500975 QOFODVYWDFFHAC-HNNXBMFYSA-N 302.757 4.518 0 1 DJAF O=C1C[C@@H](c2cccc3cc[nH]c23)Oc2c1ccc1c2CCCC1 587526209 QFHJPKMYCXAHSA-IBGZPJMESA-N 317.388 4.753 0 1 DJAF O=C(O)c1[nH]c2cc(Cl)c(F)cc2c1-c1ccc(Cl)cc1 587629125 VKIJUHITTKOLED-UHFFFAOYSA-N 324.138 4.979 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(-n3nc(Cl)nc3Cl)c2c1 587642352 RGVRHUYBUKLUDQ-MRVPVSSYSA-N 323.227 4.877 0 1 DJAF CCCCCCOc1cc(C)c(C(=O)CC[N@]2C[C@H]2C)c(C)c1 1857534371 WGCCZKHMIDCARA-DYESRHJHSA-N 317.473 4.539 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)[C@H]3CC(=O)[C@@]4(C)C=C[C@@]3(CC[C@]12C)C4 2356536148 POJINKAODPGLPR-NKXUHPISSA-N 314.469 4.724 0 1 DJAF CC[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 13491902 CRMUZTJTSYBYHD-FQEVSTJZSA-N 321.464 4.529 0 1 DJAF O=C(O)CCCCc1sccc1CCCc1ccccc1 13726610 CDZNJLGNDBFKBZ-UHFFFAOYSA-N 302.439 4.721 0 1 DJAF CCCN(CCC)c1cc(C)nc2c(-c3ccccc3)c(C)nn12 27188983 NBWJVGCPMCIGMO-UHFFFAOYSA-N 322.456 4.640 0 1 DJAF Cc1cc(-c2nc3c4ccccc4ccc3n2C)ccc1N(C)C 27657005 MWOCNHCDLUCDDI-UHFFFAOYSA-N 315.420 4.768 0 1 DJAF CCCc1ccc(-n2nc3c(cnc4cc(C)ccc43)c2O)s1 28226968 QAYIJUCEGFGQCP-UHFFFAOYSA-N 323.421 4.602 0 1 DJAF Fc1ncc([C@H]2C[C@H]3N[C@@H]2c2ccccc23)cc1-c1ccccc1 28864718 CZYVZKBXPYWXIG-MISYRCLQSA-N 316.379 4.761 0 1 DJAF Cc1cccc(C)c1CNc1cccc(-c2nc(C)c(C)[nH]2)c1 45191182 MSIOOLOBURTZLV-UHFFFAOYSA-N 305.425 4.922 0 1 DJAF Cc1ccc2c(=S)n(-c3ccc(C(C)C)cc3)c(=O)oc2c1 64559011 CGZQZZHLNPTLQQ-UHFFFAOYSA-N 311.406 4.745 0 1 DJAF CC(C)N(C(=O)/C=C\Sc1nc2ccccc2s1)C(C)C 103244534 MMCKGPICLFFPRP-KTKRTIGZSA-N 320.483 4.548 0 1 DJAF CC(=O)Oc1cc([C@H](C)CCC=C(C)C)c(OC(C)=O)cc1C 136153148 QHQLJNNOZQRCRD-CYBMUJFWSA-N 318.413 4.696 0 1 DJAF Fc1ccc(Oc2ccc(-c3noc(-c4cc[nH]c4)n3)cc2)cc1 299858909 FCVYMZBKONQHEI-UHFFFAOYSA-N 321.311 4.663 0 1 DJAF Cc1ccc(-c2nc(-c3nc4c(C)ccc(C)c4[nH]3)cs2)o1 587016257 INFANLVIVMOAIT-UHFFFAOYSA-N 309.394 4.872 0 1 DJAF Cc1cnc2[nH]c(-c3cccc(-c4ccccc4F)c3)nc2c1 587153588 VBBHQTVOARQLRV-UHFFFAOYSA-N 303.340 4.739 0 1 DJAF COc1cccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c12 587173878 AEUGRHJDXWPJKD-UHFFFAOYSA-N 315.735 4.512 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CCC(C)C)(C1CC1)CC2=O 587490638 SOGMTHVPZBYONS-FQEVSTJZSA-N 316.441 4.895 0 1 DJAF Clc1cncc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587969453 SWCCRJMPASVUIT-HJWRWDBZSA-N 305.768 4.935 0 1 DJAF COc1cc(OC)c2[nH]c(/C=C(/C)CCC=C(C)C)nc2c1 587969477 XWWKGUUNKFUDQI-LCYFTJDESA-N 300.402 4.730 0 1 DJAF Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C(C)C)C(=S)N2 1857646403 QGCQZABASYMYQI-QGZVFWFLSA-N 308.450 4.610 0 1 DJAF Cc1coc2c1[C@H](OCC(C)C)[C@]1(C)[C@H](C)CCC[C@H]1C2=O 2356417777 LRFHZJLSJMHVQV-SPLQCWDRSA-N 304.430 4.941 0 1 DJAF C=CC(C)=CC[C@H]1[C@]2(C)CCC[C@@](C)(OC)[C@H]2CC[C@@]1(C)O 2356619984 AUWQRTXEPNHMRJ-WKWVNEEDSA-N 306.490 4.881 0 1 DJAF CC(C)c1ccccc1[C@H]1c2cc(O)c(Cl)cc2CCN1C 13675824 YKSZTOOFMJJXIM-IBGZPJMESA-N 315.844 4.746 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C=O)[C@H]1CC2 14410676 BYISLTMARMJFNI-AABGKKOBSA-N 300.442 4.725 0 1 DJAF biogenic CC(C)CCN1c2ccccc2[C@]2(CCC(C)C)CCN(C)[C@H]12 40836297 ZYKGTEZXVRKGSC-RTWAWAEBSA-N 314.517 4.888 0 1 DJAF Clc1cccc(Cn2cc(-c3ccccc3)c3c2CCNC3)c1 66252450 CBWYBVLARINGQE-UHFFFAOYSA-N 322.839 4.503 0 1 DJAF COc1ccc(COc2cccc(-c3cncn3C(C)C)c2)cc1 103191869 GHZSSKVYXCXZBJ-UHFFFAOYSA-N 322.408 4.719 0 1 DJAF CNc1nnc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)s1 204773522 JLPYFPFLXZSGDS-UHFFFAOYSA-N 324.384 4.534 0 1 DJAF CC(C)(C)SC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530818 FBTSNWCTAYVKBL-LJQANCHMSA-N 318.482 4.821 0 1 DJAF CCCCCCc1ccc2c(c1)CCc1ccccc1[C@H]2CN 13536476 RLPMYGGITWAOAS-JOCHJYFZSA-N 307.481 4.999 0 1 DJAF CC(C)c1ccc(O[C@](C)(CO)Cc2ccc(Cl)cc2)cc1 13604886 GJPUOIZXAUMPFB-IBGZPJMESA-N 318.844 4.836 0 1 DJAF CC(C)(c1cc(O)ccc1F)C(C)(C)c1cc(O)ccc1F 28265450 ZKZQPNBLPGWRSQ-UHFFFAOYSA-N 306.352 4.631 0 1 DJAF c1cc(-c2cc(-c3ccncc3)nc(-c3ccsc3)c2)ccn1 28647779 JRFFDNBKRJWOPE-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF COC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 29247019 GNKRZLQCCNOJGN-UHFFFAOYSA-N 316.744 4.635 0 1 DJAF C[C@H]1N=CN(Nc2cccc(Cl)c2)[C@@H]1c1cccc(Cl)c1 29327241 VTYIEOYGVYUNIX-BZNIZROVSA-N 320.223 4.794 0 1 DJAF Cc1csc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1 95583411 IJGWEVGJJBQARB-SFHVURJKSA-N 320.417 4.828 0 1 DJAF C[C@H]1CC2=Nc3ccccc3N[C@@H](c3ccccc3)C2=C(O)O1 101556030 BKAXXJUAKNRSHW-SGTLLEGYSA-N 306.365 4.504 0 1 DJAF CC1=C2CC/C(C)=C\CC[C@@H](C)C(=O)CC/C(C)=C\[C@@H]2OC1=O 169293469 HKOGWSMBRHOKTR-PTVMPAHWSA-N 316.441 4.680 0 1 DJAF FC(F)Oc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587130482 LBTMTRFLANYBAO-UHFFFAOYSA-N 310.303 4.985 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(Cl)cnc2[nH]1 587170642 SHJKNTIYKWLRBN-VIFPVBQESA-N 321.808 4.646 0 1 DJAF Brc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587207110 BLDRUJGZLLBIEF-UHFFFAOYSA-N 310.194 4.763 0 1 DJAF Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587501004 ADULVYSLJBGNOQ-NRFANRHFSA-N 324.395 4.894 0 1 DJAF Cc1cccc(OCc2nc3ccc(C(F)(F)F)cc3[nH]2)c1C 587564861 ZSJWWPQKNWGKEP-UHFFFAOYSA-N 320.314 4.778 0 1 DJAF O=C(c1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12)C(F)F 587634116 SUHGMDDEMTYJTH-UHFFFAOYSA-N 307.246 4.561 0 1 DJAF Cc1cccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)O)c1 13604778 GHNGJEZWFPKLSF-FQEVSTJZSA-N 312.409 4.583 0 1 DJAF CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1 13796314 PLGLAJLBAYJKAX-UHFFFAOYSA-N 320.458 4.759 0 1 DJAF c1ccc2c(c1)CCc1ccccc1N2CCCCN1CCCC1 26654958 SXAXZLSOFVSIBL-UHFFFAOYSA-N 320.480 4.799 0 1 DJAF CC(=O)N1N=C(c2cccc3ccccc23)C[C@H]1c1ccccc1 66098831 MSRBUUDIIZXZCB-NRFANRHFSA-N 314.388 4.537 0 1 DJAF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 82123251 LMODNMXJBXUOQF-NXHKRRBXSA-N 320.473 4.567 0 1 DJAF Cc1cc2c(cc1C)Nc1cscc1C(N1CCCCC1)=N2 169338703 CRIMIXLMEGZRSH-UHFFFAOYSA-N 311.454 4.986 0 1 DJAF C/C1=C/CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2/C=C(\C(C)C)CC1 238788120 KIEHDNJPINPWIM-BBALDCIMSA-N 306.490 4.617 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cc(F)cnc4[nH]3)c(C)s2)cc1 587013366 MNDXYCABOCJAIB-UHFFFAOYSA-N 324.384 4.504 0 1 DJAF COc1cc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2cc1C 587114097 VJXHJJXCRIXVJA-UHFFFAOYSA-N 306.287 4.566 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1F 587153355 YWIXGZUIKLQGRB-HUUCEWRRSA-N 324.374 4.991 0 1 DJAF Oc1cccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c12 587955840 QRYJIVAZGOBXJT-QGZVFWFLSA-N 314.388 4.643 0 1 DJAF C[C@]1(c2cccc(-n3cccc3)c2)NCCc2cc(Cl)ccc21 963391221 QILCWFOJHNIWIN-HXUWFJFHSA-N 322.839 4.540 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(COC=O)CCC[C@]21C 2356604618 BDGUJCPWFHMVRL-NJDAHSKKSA-N 314.469 4.993 0 1 DJAF COc1cc(CCc2ccc3ccccc3c2)cc(OC)c1OC 26394658 LXLRBXQETIBITH-UHFFFAOYSA-N 322.404 4.651 0 1 DJAF CC[C@@H](c1ccc(-c2ccc(N(C)C)cc2)cc1)n1ccnc1 40834104 LLDXHQGRHXLQFN-FQEVSTJZSA-N 305.425 4.616 0 1 DJAF CCO[P@@]1(=O)OC(c2ccccc2)=C(Cl)c2ccccc21 49115990 VFQGFJBHSUGMCM-OAQYLSRUSA-N 320.712 4.636 0 1 DJAF C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1 64526640 FKRRGAJQEMJONC-ZDUSSCGKSA-N 316.360 4.634 0 1 DJAF CCCCCSc1nc(NCCCC)c2cccnc2n1 72182202 LSYRSNJWUGTTTR-UHFFFAOYSA-N 304.463 4.519 0 1 DJAF C[C@@H]1CCCC[C@H]1N(C(=O)c1cc(C2CC2)on1)C1CCCC1 73403507 HMRCUYGASMXTND-CXAGYDPISA-N 316.445 4.516 0 1 DJAF CO[C@H](c1ccon1)c1ccccc1COc1cc(C)ccc1C 103171614 KMKXAMIXXAXQQL-FQEVSTJZSA-N 323.392 4.606 0 1 DJAF Cc1ccccc1O[C@H](CC1CNC1)c1ccc(Cl)c(F)c1 299833966 AVYVBCVILBXGLV-GOSISDBHSA-N 319.807 4.517 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)CC[C@@H]1CC 587479285 HRUCYTPCTBRHQB-CKNLXJGOSA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C)cc1)CC2=O 587491784 ZGVOKQUIKQXGDO-HXUWFJFHSA-N 310.393 4.534 0 1 DJAF O=C1C[C@@]2(CC[C@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587522555 FQFUKHRUIDWXDR-SIKLNZKXSA-N 318.416 4.847 0 1 DJAF O=C(O)CCc1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587632718 JBYQJLAVBKGCKW-UHFFFAOYSA-N 317.747 4.645 0 1 DJAF CCOC(=O)c1c(-c2ccccn2)[nH]c2ccc([C@@H](C)CC)cc12 587644217 QJGJXFJBADPJHB-ZDUSSCGKSA-N 322.408 4.920 0 1 DJAF CCOc1cc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)ccc1C 587779142 YCMQCPXWZNAYPD-UHFFFAOYSA-N 322.742 4.869 0 1 DJAF C[C@@H]1C[C@@H](C(=O)Nc2nc3cccc(F)c3s2)CC(C)(C)C1 1857652514 CRCIJIKCRIRANW-GHMZBOCLSA-N 320.433 4.836 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@@]1(C)C(=CCC[C@H]1C)C2 2356664445 UVHYLUJFQSYBEK-XVGQJIODSA-N 302.414 4.747 0 1 DJAF COc1cc(/C=C/c2cc(C)ns2)cc(C(C)(C)C)c1O 13820027 IMJRQKSIHQYDGS-VOTSOKGWSA-N 303.427 4.634 0 1 DJAF CC(C)(C)c1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2n1 586887283 FZERWZAPKGPCIZ-DBHZFRFHSA-N 309.457 4.723 0 1 DJAF Fc1cc2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc2cc1Cl 587152512 OVMKKHNUHHLAME-RKDXNWHRSA-N 322.717 4.905 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)([C@@H]1CC1(C)C)CC2=O 587479351 DCKJAPPUKLZOBL-APWZRJJASA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1cccs1)CC2=O 587494662 NCSOPSBZEPOVDI-GOSISDBHSA-N 316.422 4.677 0 1 DJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2C[C@H](O)C(C)=CCC1 2356468927 VVZAWRAWPMNAAR-HAGHYFMRSA-N 306.490 4.617 0 1 DJAF Clc1cccc(Oc2cc(NCC3CCCCC3)ncn2)c1 82067775 LATFEAWZSMJGNA-UHFFFAOYSA-N 317.820 4.915 0 1 DJAF C[C@H](CNc1cc(Oc2cccc(F)c2)ncn1)c1ccccc1 82068382 QTZFNEUETWSUKD-CQSZACIVSA-N 323.371 4.624 0 1 DJAF COc1cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2cc1C 587086151 UTJMESXVVTUOHH-UHFFFAOYSA-N 323.783 4.749 0 1 DJAF Cc1cnc2[nH]c(Cc3ccc(-c4ccccc4)c(F)c3)nc2c1 587145180 GUOMARPSDIITMR-UHFFFAOYSA-N 317.367 4.663 0 1 DJAF Cc1ccc2c(ccc3nc(/C=C/c4ccc(F)cc4F)[nH]c32)n1 587152140 ZGUFPTKFXAJPBG-RUDMXATFSA-N 321.330 4.868 0 1 DJAF FC(F)(F)c1nc2cccc3c2c(c1Cc1ccccc1)CC3 587210589 RPHXODMTUVHYFB-UHFFFAOYSA-N 313.322 4.943 0 1 DJAF Cc1noc(-c2ccccc2)c1C(=O)c1coc2ccccc12 587280706 TXIPDTAYFQDYHC-UHFFFAOYSA-N 303.317 4.627 0 1 DJAF CCCc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587534816 ZDZDSOWRUXCTPP-IBGZPJMESA-N 310.393 4.817 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@@H](C(C)(C)O)CCC(C)=CCC1 2356393273 FOMDPOSOECRZQZ-ICSRJNTNSA-N 306.490 4.928 0 1 DJAF CC(=O)O[C@@H](C=C(C)CCC=C(C)C)Cc1cccc(C=O)c1 2356503490 JPZUTVKFPPGLMH-FQEVSTJZSA-N 314.425 4.666 0 1 DJAF CCC=CCC=CC=C[C@H](O)CCCCCCCC(=O)OC 2356618304 MTOOOXVLHAITCG-SFHVURJKSA-N 308.462 4.720 0 1 DJAF Cc1ccc(CN2CC[C@](C)(Oc3ccc(Cl)cc3)C2)cc1 61902861 MEAKLDDLENVIQJ-IBGZPJMESA-N 315.844 4.692 0 3 DJAF Cc1ccc2cc3cc(C(=O)N4CCCC[C@@H]4C)sc3nc2c1 428307 LQADWROIZMILST-ZDUSSCGKSA-N 324.449 4.773 0 1 DJAF Fc1ccc(O[C@H](c2ccc(Cl)cc2)C2CCNCC2)cc1 13530927 RHNJZLARQGOLRU-GOSISDBHSA-N 319.807 4.599 0 1 DJAF CC[C@@H](C)N1Cc2c(nc3ccccc3c2-c2ccccc2)C1=O 26733636 WEEAJLJMULCXJN-CQSZACIVSA-N 316.404 4.656 0 1 DJAF Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@@H](C3)N1Cc1ccccc1 27102235 XNEILRWYILYORS-HNAYVOBHSA-N 306.384 4.569 0 1 DJAF CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccs1 27844018 MDBFZFNMPWMYJU-ZSOIEALJSA-N 300.354 4.690 0 1 DJAF Fc1ccc2[nH]c(-c3nc(-c4ccc(Cl)cc4)no3)cc2c1 64491720 QBNFSSSSJYDHQK-UHFFFAOYSA-N 313.719 4.677 0 1 DJAF Cn1c(-c2ccccc2)nc2cnc(Nc3cccc(F)c3)cc21 82082661 IZUVKKMRCFZJBA-UHFFFAOYSA-N 318.355 4.518 0 1 DJAF COC(=O)[C@H]1[C@H]2CC[C@@H](C2)C[C@H]1c1ccc(Cl)c(Cl)c1 144498401 FAWYJKWTZBQTRU-OXUWNYNTSA-N 313.224 4.686 0 1 DJAF CC(C)Oc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587160938 IPBRXYURUWFPDT-HOTGVXAUSA-N 310.372 4.760 0 1 DJAF Cc1c(Cl)cccc1-n1nc2cc1Oc1ccc(F)cc1-2 587872921 STNBSGYLLDECRB-UHFFFAOYSA-N 300.720 4.746 0 1 DJAF c1ccc(Cc2ccccc2OCCN2CCCCCC2)cc1 1772574782 VMGVXRNNSNTYRM-UHFFFAOYSA-N 309.453 4.532 0 1 DJAF C=C(c1ccccc1NCc1ccc(Cl)cc1)n1ccnc1 28765225 MEMRARIQLSYOCM-UHFFFAOYSA-N 309.800 4.668 0 1 DJAF O=C(O)C[C@@H](CC(=O)c1ccc2ccccc2c1)c1ccccc1 95577425 MAOBETQFVAAQAH-LJQANCHMSA-N 318.372 4.671 0 1 DJAF Cc1cc2c(cc1Cl)N1Cc3cc(C)c(Cl)cc3N(C2)C1 103179721 BDCBQOQVHZNNCE-UHFFFAOYSA-N 319.235 4.908 0 1 DJAF Fc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1 167032965 NVLCATMBUSIHCW-QPJJXVBHSA-N 315.351 4.934 0 1 DJAF Cc1cc(C)cc(/C=C/c2cc(Br)ccc2O)c1 299830465 IMQWZZBDOOMBNU-ONEGZZNKSA-N 303.199 4.942 0 1 DJAF CCCCC1CCC(c2nc3cc(F)cc(C(=O)O)c3[nH]2)CC1 391058667 AFHXKODVKSAXIA-UHFFFAOYSA-N 318.392 4.864 0 1 DJAF Cc1ccc(Oc2coc(/C=C/c3cccnc3)cc2=O)c(C)c1 473114417 NOOCNPVFWHBSSW-VOTSOKGWSA-N 319.360 4.614 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(C)C)(c1ccccc1)O2 587402759 HKIBMMMATIPUHP-OAQYLSRUSA-N 323.436 4.874 0 1 DJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C1CCCCC1 587662012 WGCIZUQHVADBQR-UHFFFAOYSA-N 322.383 4.708 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(Cl)ccnc2[nH]1 587952246 NJPATOCTICLHSY-WZRBSPASSA-N 307.825 4.658 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cc2cccc(F)c2)N1 962950742 SPQJJSFHVVRNAD-KKSFZXQISA-N 322.427 4.689 0 1 DJAF CC(=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2ccc(C(=O)O)cc21)CO 2356809726 ASLLTPUQYLADFR-UXLLHSPISA-N 316.441 4.721 0 1 DJAF CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2 13472685 IYEJMUDDGFBLEF-UHFFFAOYSA-N 303.452 4.687 0 1 DJAF CC1=C[C@@H]2c3cccc4[nH]c(SC(C)C)c(c34)C[C@H]2N(C)C1 13826362 KYQJPELPNIHUIN-RHSMWYFYSA-N 312.482 4.568 0 1 DJAF CN(C)CCCC[C@@H](c1ccc(Cl)cc1)c1ccccn1 169349862 OPBOSQCGJGBHJP-KRWDZBQOSA-N 302.849 4.599 0 1 DJAF CCCCCNc1cc(-c2ccc3ncsc3c2)nc(C)n1 205821559 IUBXXTSPDXEXKM-UHFFFAOYSA-N 312.442 4.664 0 1 DJAF CC(C)c1cc(-c2cc3c4c(cccc4n2)CC3)c(O)cc1O 587215872 PAZVKEQOOAKPLZ-UHFFFAOYSA-N 305.377 4.535 0 1 DJAF COc1cc2nc(-c3cc(N)cc4ccccc34)[nH]c2cc1Cl 587252211 SYJVZSQKAKIVKS-UHFFFAOYSA-N 323.783 4.627 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3c(F)cccc13)O2 587387610 VJHZRRDZOZWBMW-IBGZPJMESA-N 321.351 4.576 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@H](C)C1CCCC1)CC2=O 587489949 PZXIYNUIKWPTLN-KZULUSFZSA-N 302.414 4.505 0 1 DJAF Cc1cc(C)cc(OCc2nc3cc4ccccc4cc3[nH]2)c1 587565126 XFPWCFDILFJAGD-UHFFFAOYSA-N 302.377 4.912 0 1 DJAF CC(=CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O)CC(=O)O 2356531906 CAMSLSGVVRVJGU-GIYDNNGJSA-N 322.489 4.791 0 1 DJAF Fc1ccc([C@](F)(c2cncnc2)c2ccccc2Cl)cc1 6095473 CDSRNQCFNULNQW-KRWDZBQOSA-N 316.738 4.531 0 1 DJAF CN(C)Cc1ccccc1Sc1cccc(C(F)(F)F)c1 6637841 TVYXGLWTICSLOM-UHFFFAOYSA-N 311.372 4.918 0 1 DJAF Clc1cccc(-c2cncn2Cc2ccccc2)c1Cl 28897840 VMVPXTRVUGLYJW-UHFFFAOYSA-N 303.192 4.905 0 1 DJAF CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CCc1ccccc1 33996802 MUSFCRGEWKAWEE-BHIFYINESA-N 323.480 4.596 0 1 DJAF in-vivo C[C@@]1(c2ccccc2)CCN(c2ccc(Cl)cc2)C(=O)O1 72116762 ZOQDAVOCQCXTKU-KRWDZBQOSA-N 301.773 4.602 0 1 DJAF COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C 73222995 IMCAVVBMLNWDHV-UHFFFAOYSA-N 319.404 4.607 0 1 DJAF Cc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1 169699997 ZTLHIIDKKZSCBW-UHFFFAOYSA-N 316.404 4.867 0 1 DJAF Cc1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1 587091964 POUYEHVREVQPME-UHFFFAOYSA-N 323.343 4.588 0 1 DJAF CCOc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1 587278494 ORXXPICWICMOHK-UHFFFAOYSA-N 300.741 4.716 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](CC)C1)CC2=O 587486089 WYGBVALVWIPTLK-DJJJIMSYSA-N 302.414 4.649 0 1 DJAF CCCC[C@@]1(C(C)C)CC(=O)c2ccc(O)c(CCC)c2O1 587491675 YGSPRFJCFYUMNL-IBGZPJMESA-N 304.430 4.895 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)NC1CCCCCC1 587630706 AUTUFAVFTIUXST-UHFFFAOYSA-N 322.811 4.721 0 1 DJAF CCC[C@H](C)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819017 KOPOSWUSIVEACU-FEUHOPSXSA-N 314.242 4.600 0 1 DJAF Cc1ccc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c2n1 587951561 OVVYYLQCRGUCKA-ZDUSSCGKSA-N 303.365 4.560 0 1 DJAF CC(C)CCC[C@@H](C)CCOc1ccc2[nH]cc(CCN)c2c1 1772578312 XTHHUHSBKZCLIN-MRXNPFEDSA-N 316.489 4.900 0 1 DJAF CCCCCC=CC[C@@H](O)C=CC=CC=C[C@H]1CCCC(=O)O1 2356312496 CQEASLKHOXPRHQ-MOPGFXCFSA-N 318.457 4.638 0 1 DJAF Cc1ccc(Nc2nc3ccccc3n3cncc23)c(Cl)c1 13441483 KYSVFFGGCSSKPV-UHFFFAOYSA-N 308.772 4.588 0 1 DJAF CCc1cc2cc(C(=O)Cc3cccc(OC)c3)ccc2nc1C 13613093 UBIZVBKNZLNMHZ-UHFFFAOYSA-N 319.404 4.540 0 1 DJAF CC(C)[C@@]1(O)CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C(=O)O)C1 14442376 BUPPRASFVFZARE-DBVUQKKJSA-N 320.473 4.545 0 1 DJAF biogenic,in-vitro CCC[C@@H](NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1 45245680 VBQDZZHUUPHQGQ-CYBMUJFWSA-N 302.245 4.733 0 1 DJAF in-vivo c1cc2oc1Cc1ccc(o1)Cc1ccc(o1)Cc1ccc(o1)C2 64624953 LFSWIAPTBBGRDH-UHFFFAOYSA-N 320.344 4.735 0 1 DJAF in-vitro CCN(CC)CCC[C@@H](C)Nc1[nH]ccc2c3ccccc3nc1-2 101013039 OVAWITMIHSJDAX-OAHLLOKOSA-N 324.472 4.590 0 1 DJAF CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)C[C@@H](O)C(C)=CC[C@H]12 141107496 HMWIFHMCICZXSO-RMMWZPCPSA-N 306.490 4.617 0 1 DJAF CC1(C)COc2c(-c3nc4ccc5c(c4[nH]3)CCCC5)cccc21 586910982 DWHNKYRQEIEPSR-UHFFFAOYSA-N 318.420 4.779 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccnc(Cl)c2[nH]1 587062403 RSMPKHHFYNFJPI-LLVKDONJSA-N 322.195 4.795 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1F 587152953 TXPRAJUPGSNMNM-GHMZBOCLSA-N 304.727 4.766 0 1 DJAF Brc1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1 587207523 GEQHMYFAPQGCDL-UHFFFAOYSA-N 324.221 4.687 0 1 DJAF CCCc1c(O)ccc2c1OC1(CC2=O)C[C@H](C)C[C@@H](C)C1 587482339 NSBXPAYFZIBCBD-CHWSQXEVSA-N 302.414 4.505 0 1 DJAF FC(F)(F)c1ccc(-c2nc3cc4ncccc4cc3[nH]2)cc1 653825233 IWGQVGXPJSAYRB-UHFFFAOYSA-N 313.282 4.797 0 1 DJAF Fc1cccc(NCc2ccc(CNc3cccc(F)c3)o2)c1 1857590307 WPAFNBWDWDDXJS-UHFFFAOYSA-N 314.335 4.782 0 1 DJAF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C 2356429506 XGKGQFWDBLFNSJ-SXLOBPIMSA-N 320.473 4.713 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H](O)O1 2356518469 RKHJZORJMYOBRS-UQZKUAJDSA-N 306.490 4.919 0 1 DJAF Cn1c(O)c(-c2[nH]c3ccccc3c2N=O)c2cccc(F)c21 36473557 JMVDKEKLBLCLCF-UHFFFAOYSA-N 309.300 4.569 0 1 DJAF O=C(O)c1cn2c(cc(-c3ccccc3)c3cc(Cl)ccc32)n1 40465126 KMDPIDLYVHLIMD-UHFFFAOYSA-N 322.751 4.506 0 1 DJAF Cc1ccc(CNCc2coc(-c3ccc(C(C)(C)C)cc3)n2)o1 72181046 JVNTZRCPPPDXJF-UHFFFAOYSA-N 324.424 4.830 0 1 DJAF CCC/C=C\C/C=C\CC[C@H](O)CCCCCCC(=O)OC 238769378 SVVJHZVKJUTXBA-ZSWICHLFSA-N 310.478 4.944 0 1 DJAF Fc1cc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2cc1Cl 586884539 QSBNORLAYRYZPW-IJZKUYQOSA-N 304.796 4.823 0 1 DJAF COc1cc(-c2nc3ccc(Cl)c(C)c3[nH]2)cc(Cl)c1O 587045749 FVXPCEWHBOBHKF-UHFFFAOYSA-N 323.179 4.559 0 1 DJAF Cc1ccc2c3c(cc([C@H]4CCCO4)nc13)-c1ccccc1C2=O 587102205 TWQIZRCYEOHOSF-GOSISDBHSA-N 315.372 4.606 0 1 DJAF COc1ccc(NC(C)(C)c2nc3cc(C)cc(C)c3[nH]2)cc1 587201041 FCEMRHPHLYEUMC-UHFFFAOYSA-N 309.413 4.536 0 1 DJAF COc1cc(C2(c3nc4c(C)ccc(C)c4[nH]3)CC2)ccc1C 587928065 XWTVCYPUGISTSD-UHFFFAOYSA-N 306.409 4.577 0 1 DJAF COc1cc2nc(/C=C(\C)C3CCCCC3)[nH]c2cc1OC 587967582 LFWOBFNEYUKUGI-FMIVXFBMSA-N 300.402 4.564 0 1 DJAF N=C(N)c1ccc(-c2ccc(-c3cccs3)s2)cc1F 1772606558 PCGUXRGVXOFWND-UHFFFAOYSA-N 302.399 4.567 0 1 DJAF CC(C)=CCc1ccc2c(c1)[C@H]1Oc3cc(O)ccc3[C@@H]1CO2 2356708661 XZLSYZVFSUOLCA-FXAWDEMLSA-N 308.377 4.511 0 1 DJAF Oc1ccc(Nc2nccc3[nH]c(-c4ccccc4)cc23)cc1 74387145 UBNMHSMIBOYKOK-UHFFFAOYSA-N 301.349 4.679 0 3 DJAF Cc1ccc2c(c1)CN(CCc1ccc(C(C)C)cc1)C(=S)N2 45371117 FPGMPAGKDITKHT-UHFFFAOYSA-N 324.493 4.874 0 1 DJAF C[C@@H]1C[C@@H](C)CN(Cc2coc(-c3cccc4ccccc34)n2)C1 72185421 QEGSAFTXTFQAIA-HZPDHXFCSA-N 320.436 4.973 0 1 DJAF CCOC(=O)[C@H](C)c1ccc2c(c1)C(=O)C[C@H]2C1CCCCC1 169321521 QIMXCJFLQAXXGH-DYVFJYSZSA-N 314.425 4.604 0 1 DJAF CC(C)Oc1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1 586899402 ZSTIXIFBPLQDNA-UHFFFAOYSA-N 322.408 4.602 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2cc(Cl)ncc2[nH]1 586964104 UUHJXDNPVAQGIF-SNVBAGLBSA-N 303.818 4.606 0 1 DJAF Cc1cc(C)c2[nH]c([C@H](C)Oc3ccc(F)c(F)c3)nc2c1 587149942 IZTJDJWBQUEBBC-NSHDSACASA-N 302.324 4.598 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1C)CC2=O 587491248 VCLNXIXGEJGTPE-FQEVSTJZSA-N 310.393 4.534 0 1 DJAF CCC(C)(C)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817684 DPEXOOSDGOTUSF-XPTSAGLGSA-N 314.242 4.600 0 1 DJAF CSc1c(Cc2ccc(C)cc2)c(SC)n2ccncc12 653847528 PYUZNMVJEYXIOO-UHFFFAOYSA-N 314.479 4.677 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C 1857611746 ZQTJQOPWOKKYDC-GVGXECKESA-N 314.469 4.579 0 1 DJAF c1ccc(-c2cc(Cc3cc(-c4ccccc4)no3)on2)cc1 2356451942 XHYJURMCSNRJMK-UHFFFAOYSA-N 302.333 4.587 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@H]2C[C@H]2C2=C1C(=O)OC2 14635665 GWENPRUHSSRYLN-QUSNUVHPSA-N 302.458 4.905 0 1 DJAF biogenic CCCC[C@@H]1CN(c2ccc(Oc3ccccc3)cc2)CC[C@H]1N 28821796 MJPQDQGCCPPUBX-DYESRHJHSA-N 324.468 4.823 0 1 DJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N=O)CC[C@@H]12 169684378 HYTWDUMBTCVLLN-YSZCXEEOSA-N 305.462 4.525 0 1 DJAF Fc1cc(Br)cc2nc(/C=C\c3ccsc3)[nH]c12 587024788 CNUHZZXXTYLGSF-UPHRSURJSA-N 323.190 4.696 0 1 DJAF Clc1ccc(C2(c3nc4cc(Cl)ncc4[nH]3)CCC2)cc1 587077841 YQIROXZDAAAMPG-UHFFFAOYSA-N 318.207 4.735 0 1 DJAF Fc1ccc2c(c1)C[C@H](c1nc3cc4ccccc4cc3[nH]1)O2 587174788 SLFBVBCHBHQTRV-GOSISDBHSA-N 304.324 4.531 0 1 DJAF CCCCC[C@@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444615 WKHDRQYYIIQVDQ-FOIQADDNSA-N 316.441 4.808 0 1 DJAF Cc1cc(F)ccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503921 KUIZHOGYSXPIKZ-NRFANRHFSA-N 324.395 4.894 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3cc(C)ccn3)c2c1 587640407 ABXRMXIJMPKDNK-ZDUSSCGKSA-N 321.424 4.946 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CC(C)(C)C)N1 587820680 PYSKJBFIWFACMG-YMTOWFKASA-N 314.242 4.600 0 1 DJAF CCOc1ccc(O)n1CCCc1ccc(Cl)c(Cl)c1 587943273 SVPWSEBDRWKHPF-UHFFFAOYSA-N 314.212 4.532 0 1 DJAF CCCOc1cc2nc([C@H](C)CC)[nH]c2cc1Br 587957050 YUQBTPCDRSPZEI-SECBINFHSA-N 311.223 4.628 0 1 DJAF FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1 1772617431 SOIYEAXWSCNVLD-SNAWJCMRSA-N 323.705 4.572 0 1 DJAF CC(C)(C)c1ccc([C@@H](O)c2nc(-c3cccc(F)c3)c[nH]2)cc1 61907457 YQBPREDEOMFCBU-GOSISDBHSA-N 324.399 4.595 0 3 DJAF Clc1ccc([C@@H]2SC3(CCNCC3)c3ccccc32)cc1 27872045 LBYBALOVMJPDIW-KRWDZBQOSA-N 315.869 4.755 0 1 DJAF CC(C)CCCOc1cccnc1NC(=O)Nc1ccccc1 28567806 BJPCJZRYPWHPQQ-UHFFFAOYSA-N 313.401 4.541 0 1 DJAF CCCCC[C@H](O)c1nnc(Nc2c(C)cccc2C)s1 82078215 KUIKJGWOLXHOPQ-ZDUSSCGKSA-N 305.447 4.512 0 1 DJAF COc1cc(Cl)ccc1C(=S)Nc1cccc(Cl)c1 84741457 IOGWJJPBKQHDAT-UHFFFAOYSA-N 312.221 4.790 0 1 DJAF CCCCCCOc1ccc(-n2cnnc2-c2ccccc2)cc1 103271754 FGUJNIVNUUEINQ-UHFFFAOYSA-N 321.424 4.893 0 1 DJAF Brc1ccc(-c2ncncc2-c2ccsc2)s1 299860645 JMNLBEGJGABYPK-UHFFFAOYSA-N 323.240 4.696 0 1 DJAF CC(C)Oc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586885770 WJUZQDONRXVFTH-JZJQHEAOSA-N 310.441 4.818 0 1 DJAF Brc1cccc2c1-c1nc3cccc4c3c(c1C2)CC4 587209785 XMLZFBKGFPPUDC-UHFFFAOYSA-N 322.205 4.667 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Cl)c(Cl)c1)O2 587372968 CETCBIPSBQEJQT-OAHLLOKOSA-N 322.191 4.591 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587954586 BCWHDXXCMZMWMQ-UHFFFAOYSA-N 322.305 4.754 0 1 DJAF Cc1c(F)ccc2c1[C@@](C)(CCc1ccc(Cl)s1)NCC2 962302554 UBZQAXRGUPMQFH-QGZVFWFLSA-N 323.864 4.843 0 1 DJAF CCCCC[C@]1(c2ccco2)NCCc2c1sc(C)c2C 963030972 SLUWOQQWLATPGQ-GOSISDBHSA-N 303.471 4.928 0 1 DJAF Cc1ccc2cc3cc(C(=O)N(C)C4CCCCC4)oc3nc2c1 428973 UUKICOJJRWJNBA-UHFFFAOYSA-N 322.408 4.694 0 3 DJAF COc1ccc([C@@H]2CC(=O)Oc3c(C(C)C)ccc(C)c32)cc1 13813911 ZQDSYJAZAHGFJU-KRWDZBQOSA-N 310.393 4.568 0 3 DJAF Cc1ccc(/C=C/c2nc3cc(Br)ccc3[nH]2)cc1 45320438 HBFUZKJGDYSNIQ-RMKNXTFCSA-N 313.198 4.804 0 1 DJAF c1cc(C2CCCCC2)ccc1OCCCN1CCCCC1 72179585 FBZSCRZWBGBTTM-UHFFFAOYSA-N 301.474 4.989 0 1 DJAF CCc1cc(=O)c2ccc(Sc3cccc(Cl)n3)cc2o1 82156611 QYKBYUXVOSSFKM-UHFFFAOYSA-N 317.797 4.555 0 1 DJAF CN1CCC[C@H]1Cc1c[nH]c2ccc(OC3CCCCC3)cc12 141143666 AAAHKMSAPZHJEC-INIZCTEOSA-N 312.457 4.516 0 1 DJAF C=Cc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1 299833435 KXBMWRZZGOBWAM-UHFFFAOYSA-N 301.393 4.966 0 1 DJAF CCc1oc2ccccc2c1-c1nc2c(C)cnc(Cl)c2[nH]1 586903370 JVGFFLBJRIHHTN-UHFFFAOYSA-N 311.772 4.895 0 1 DJAF COc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)c(C(F)(F)F)c1 587098091 QXUFUJVSENSMGU-UHFFFAOYSA-N 320.314 4.874 0 1 DJAF Brc1csc(-c2cc3c4c(cccc4n2)CC3)c1 587216347 AEFDZTMZIQLIHB-UHFFFAOYSA-N 316.223 4.824 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(C)(C)c1ccccc1)O2 587404102 VGNBZQOLMRHVPX-NRFANRHFSA-N 323.436 4.669 0 1 DJAF Cc1cc(C)c(O)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587529793 DNTAYCLZAPBVDW-LJQANCHMSA-N 322.404 4.594 0 1 DJAF Fc1cc2[nH]c(COC/C=C\c3ccccc3)nc2cc1Cl 587780885 LAEIOWHRAHEPPC-DAXSKMNVSA-N 316.763 4.585 0 1 DJAF CC(=O)c1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1 587966438 HMXRTDWARYUWQC-UHFFFAOYSA-N 306.409 4.605 0 1 DJAF N=C(N)c1ccc(-c2ccc(-c3ccc(F)cc3)s2)s1 1857545597 IPKORXHMYGBJDM-UHFFFAOYSA-N 302.399 4.567 0 1 DJAF CC(C)=CCC1(CC=C(C)C)C(=O)c2ccccc2N(C)C1=O 14590518 DPDOQGICSCTEJS-UHFFFAOYSA-N 311.425 4.545 0 1 DJAF biogenic C1=C[C@H]2CC[C@@H]1[C@@H](c1c[nH]c3ccccc13)[C@H]2N1CCCCC1 36093345 RBUWJVDSTORLDM-ALGWMNEGSA-N 306.453 4.702 0 1 DJAF CC1=C[C@@H](O)[C@H]([C@H](C)CC[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CC1 38329393 JTUWBMRONSWGPE-NXZWVFBWSA-N 306.490 4.714 0 1 DJAF Oc1cccc(-c2ccc3c(Br)c(O)ccc3c2)c1 40876206 WIVQIQQCUPQEGH-UHFFFAOYSA-N 315.166 4.681 0 1 DJAF in-vivo CC(=O)c1cccc(-c2cc(N[C@@H](C)c3ccccc3)ncn2)c1 82162084 YNQPVESDFUJRRV-AWEZNQCLSA-N 317.392 4.519 0 1 DJAF COc1cc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2cc1C 587109849 OJJJVDQXZOCSDW-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF Cc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2cc1F 587149759 AUMNMPKLGGLCGK-QWRGUYRKSA-N 302.299 4.560 0 1 DJAF CC[C@H](C)[C@H]1CCCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587404951 HZQZISAFPGWZAR-OHNRDTAOSA-N 301.430 4.518 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC(C)(C)C[C@H]1C)CC2=O 587484635 TXNCTPWBBGERIP-ZUOKHONESA-N 316.441 4.895 0 1 DJAF COc1ccc2[nH]c(C(=O)c3cccc4ccccc34)cc2c1 13471069 WAFRAJPTFNFPEU-UHFFFAOYSA-N 301.345 4.561 0 1 DJAF Cc1ccc([C@@H]2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1 13814717 JUKHGJTWCYQHOU-AWEZNQCLSA-N 300.785 4.706 0 1 DJAF Oc1c(Cc2ccc(Br)cc2)ccc2ccccc12 27198151 SUMZRFZVYOPDSE-UHFFFAOYSA-N 313.194 4.899 0 1 DJAF CC1=C(/C=C/C(=C/C=C/C(C)=C/C(=O)O)CO)C(C)(C)CCC1 34962017 QZKISTBYGXZBOE-JHYVTPCUSA-N 316.441 4.575 0 1 DJAF C[C@]12C[C@]34CC[C@H]5[C@](C)(C(=O)O)CCC[C@]5(C)[C@@H]3C[C@H]1[C@H]2C4 49807403 FLGAFUAMEXILLB-OHQDPTGISA-N 302.458 4.730 0 1 DJAF CC(C)CC[C@H]1CC[C@@H](C)C[C@H]1N(C)c1ncnc2[nH]ccc12 66259706 ISWXOIDKKZRONJ-HLLBOEOZSA-N 314.477 4.635 0 1 DJAF CC1=Nc2ccc(Cl)cc2C[C@@H](c2ccccc2F)N1C 100888457 JCPGURNZLQGFIK-KRWDZBQOSA-N 302.780 4.758 0 1 DJAF O=N/C=C1/C=CC=CN1c1ccc(N2C=CC=C/C2=C/N=O)s1 140396923 PDLRHQCPNGMARP-XSYHWHKQSA-N 324.365 4.744 0 1 DJAF c1ccc(CCCN2[C@H]3CC[C@H]2c2c([nH]c4ccccc24)C3)cc1 254058035 YUKBVZQFSKIXRG-UWJYYQICSA-N 316.448 4.862 0 1 DJAF Cc1cccc(-c2cnc(C(=O)N(C)c3cccc(C)c3)s2)c1 299832378 GCSQBORILKREQY-UHFFFAOYSA-N 322.433 4.704 0 1 DJAF Cc1c(-c2nc3cc(C(C)(C)C)ccc3[nH]2)oc2c1[C@@H](O)CCC2 586905601 VKJLDBALRKCTAX-HNNXBMFYSA-N 324.424 4.799 0 1 DJAF Cc1ccc2c3c(cc([C@H](C)N=O)nc13)-c1ccccc1C2=O 586997690 VWLGFGCVHBWHJS-NSHDSACASA-N 302.333 4.582 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c2c1 587252799 NFDQDRCNPCXDBS-UHFFFAOYSA-N 305.381 4.856 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@H](C(C)C)C[C@@H](O)C(C)=CCC1 2356465684 DFSPZTIKYKYOMU-ZCNNSNEGSA-N 306.490 4.783 0 1 DJAF CC1=C2C(=O)OC[C@]2(C)[C@H]2C[C@H]3CC[C@H](C)[C@@]2(CC1)C3(C)C 2356808140 YMLJOCZBFICBMJ-VGHHSDRASA-N 302.458 4.738 0 1 DJAF O=C(O)CCCCCCc1csc(Cc2ccccc2)c1 13726601 RDNCXIQCSAIULH-UHFFFAOYSA-N 302.439 4.917 0 1 DJAF O=C(CSc1ccccc1Oc1ccccc1)C(F)(F)F 13859403 UCWUEHKBMMMIIH-UHFFFAOYSA-N 312.312 4.702 0 1 DJAF c1coc(CCCCN2[C@H]3CC[C@@H]2c2c([nH]c4ccccc24)C3)c1 13861332 BBNMJCHVYDPLHH-MGPUTAFESA-N 320.436 4.845 0 1 DJAF C=C(c1ccccc1OCc1ccsc1Cl)n1ccnc1 28764787 OHTXKJYMWDCQOL-UHFFFAOYSA-N 316.813 4.696 0 1 DJAF COc1ccc(/C(=C(/C)C[C@@H](C)C(=O)O)c2ccccc2)cc1 48307411 AMARXJFXWNSKRH-ATPAHOSSSA-N 310.393 4.628 0 1 DJAF O=C1c2ccccc2CC[C@@H]1CC1CCN(c2ccccc2)CC1 53227576 PTCACPKCJXNQCA-LJQANCHMSA-N 319.448 4.738 0 1 DJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C[C@H]2CC[C@H]1C2 137031636 KTRICHQSRWYOKO-NFCCXPGCSA-N 300.442 4.991 0 1 DJAF CC1=C(CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2CC1 238734995 XGKGQFWDBLFNSJ-UTZABIFNSA-N 320.473 4.713 0 1 DJAF Clc1ccc(-c2cc3c4c(cccc4n2)CC3)c(Cl)n1 587209833 ZKHKAEGDHPYSQH-UHFFFAOYSA-N 301.176 4.702 0 1 DJAF COc1cccc([C@@H]2CCCc3c2nc2cccc4c2c3CC4)c1 587214218 OMKZRQHOESBBLC-KRWDZBQOSA-N 315.416 4.810 0 1 DJAF Cc1c(F)cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501128 AFRMAIIPDDSFDT-IBGZPJMESA-N 310.368 4.719 0 1 DJAF Cc1cc2nc(COc3cccc(C)c3C)[nH]c2cc1Cl 587564691 WDBVAGDKBRBKKQ-UHFFFAOYSA-N 300.789 4.721 0 1 DJAF Clc1cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2cn1 587961524 LDEISFHXKMDHFO-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF Cc1cc2c(cc1F)[C@@](C)(c1ccc(-c3ccccc3)o1)NCC2 962370799 FADRCPLGDBDRFG-NRFANRHFSA-N 321.395 4.803 0 1 DJAF Cc1ccc2c3c1N(CC31CC1)[C@@]2(C)[C@H](C)Oc1ccccc1 963727472 DDFJLGDBJLEEEY-YWZLYKJASA-N 305.421 4.543 0 1 DJAF O=C(O)CCCOc1ccc(-c2ccccc2C(F)(F)F)cc1 1772649038 MJRMAEQWKBQUGE-UHFFFAOYSA-N 324.298 4.616 0 1 DJAF COc1cccc(Nc2ccnc3cc(OC(C)C)ccc23)c1 1857616732 YOUNFGXJDPKMHK-UHFFFAOYSA-N 308.381 4.774 0 1 DJAF CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)C1 2356317378 LLYZBWQKINZAKR-GEIPHRJASA-N 320.517 4.531 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)c2c(O)cc(C(O)O)cc21 2356461660 OXCMXHHBJBQNTK-DZKIICNBSA-N 318.457 4.739 0 1 DJAF CCC=CCC=CCC[C@@H](O)CCCCCCCC(=O)OC 2356586343 VTRDODAJNTXJSD-GOSISDBHSA-N 310.478 4.944 0 1 DJAF CCC=CC=CCC[C@@H]1[C@@H]2C=C[C@H]3[C@H]4[C@H](C=C[C@H]3C(=O)O)C[C@@H]1[C@H]24 2356587339 IASCUFOSNJQPHV-RQFXOHRLSA-N 324.464 4.860 0 1 DJAF CC1(C)CCCOc2cccc(c2)OCCCC(C)(C)C1=O 5734487 PXUBPGIVFPBYOO-UHFFFAOYSA-N 304.430 4.640 0 1 DJAF CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1 33996724 IKYXUFYHDWVXST-LRGONLHBSA-N 321.464 4.676 0 1 DJAF in-vivo CC(C)=CCN1CCC2(CC1)O[C@H](CCCF)c1ccccc12 45319520 JOPMQBOGLVNUSY-LJQANCHMSA-N 317.448 4.765 0 1 DJAF C/C(=C/c1ccccc1)n1c2c(c3cc(F)ccc31)CN(C)CC2 45350677 XBZFUHHTTGWLDL-QINSGFPZSA-N 320.411 4.786 0 1 DJAF COC(=O)C1=C(C)N(c2ccccc2)C=C(C)[C@H]1c1ccccc1 52566319 OUNUGCAHVGYIRX-IBGZPJMESA-N 319.404 4.641 0 1 DJAF Cc1cccc(-c2ccc(Cn3cccc(O)c3=S)cc2)c1 95587958 VCVFDFCFZRXJQH-UHFFFAOYSA-N 307.418 4.947 0 1 DJAF Fc1ncc([C@H]2C[C@H]3N[C@H]2c2ccccc23)cc1-c1ccccc1 100071885 CZYVZKBXPYWXIG-RLLQIKCJSA-N 316.379 4.761 0 1 DJAF Cc1nc2ccccc2cc1-c1nnc([C@H](C)c2ccccc2)o1 103272063 YALDZDJYXZMWQI-CYBMUJFWSA-N 315.376 4.745 0 1 DJAF CCC(=O)C(CC/C=C/CCc1ccc(C)cc1)C(=O)CC 137665918 QCZLLHFJQDOKMP-VOTSOKGWSA-N 300.442 4.838 0 1 DJAF CC[C@@H](Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O 163526046 OQGQYOUCVSVKMR-CQSZACIVSA-N 324.486 4.943 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@@]43C)[C@@H]1CC=C2n1ccnc1 169231911 NZLBZGWISKVACG-QSEYQVHESA-N 324.468 4.556 0 1 DJAF C/C(=C/CO)CC[C@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C 169603711 LEOHDQKUMQKLMP-PLBCLOQASA-N 308.506 4.699 0 1 DJAF CC[C@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 255273504 VPTJMFZNOMDWJS-RLFKHUJESA-N 318.501 4.595 0 1 DJAF Cc1ccccc1O[C@@H](CC1CNC1)c1ccc2ccccc2c1 299838964 PCSGUMGUIACOPL-QFIPXVFZSA-N 317.432 4.878 0 1 DJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586887752 HSDMIIOAGYPBFH-KRTXAFLBSA-N 319.277 4.516 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(F)c(C)c3[nH]2)s1 587014953 URFNAIQGAQUEFU-SNVBAGLBSA-N 319.405 4.540 0 1 DJAF Cc1ccc(/C=C\c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1F 587146377 JYKZUTLZVRPSSU-PLNGDYQASA-N 322.170 4.883 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)c(Cl)cc1C)O2 587374601 IJAVKPLCKSYNFD-KRWDZBQOSA-N 315.800 4.554 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3sccc3s1)O2 587414550 NAMRNVAMZYJUOU-GFCCVEGCSA-N 315.419 4.560 0 1 DJAF N/C(=C/c1nc(-c2ccc(F)c(F)c2)cs1)c1ccccc1 587921918 BPLOUEXYHWHKBF-OQLLNIDSSA-N 314.360 4.545 0 1 DJAF Cc1cn(CCCNc2cccc(C)c2-c2ccc(F)cc2)cn1 1772635606 IPGHYVYHNRFESR-UHFFFAOYSA-N 323.415 4.808 0 1 DJAF CCCC(=O)Nc1ccc(Sc2cccc(OC)c2)cc1 25977399 RTALXWKIMYGOCP-UHFFFAOYSA-N 301.411 4.585 0 1 DJAF CN(C)CCCCCOc1ccccc1/C=C/c1ccccc1 27726051 YCKDNNPYVFJTOQ-FOCLMDBBSA-N 309.453 4.968 0 1 DJAF CCCN(CCC)CCc1cn(C(C)C)c2ccc(O)cc12 87722550 OSKCNTRNNDNKES-UHFFFAOYSA-N 302.462 4.592 0 1 DJAF O=C(Nc1cc2ccc(Oc3cccc(F)c3)cc2cn1)C1CC1 144320806 IGUCSICUYZLJOR-UHFFFAOYSA-N 322.339 4.515 0 1 DJAF Cc1ccc2c(ccc3nc([C@H]4Cc5ccccc5S4)[nH]c32)n1 587042439 JNQKFARWSOHASL-QGZVFWFLSA-N 317.417 4.809 0 1 DJAF CCCCC[C@@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587402655 GCOIVMZWFZWACQ-IBGZPJMESA-N 303.446 4.908 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)c1ccccc1)CC2=O 587491305 WENUDVYTYOZRAD-LHSJRXKWSA-N 324.420 4.872 0 1 DJAF C[C@@]1(Cc2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501898 ATDMCCPJPXNGHC-OAQYLSRUSA-N 324.395 4.671 0 1 DJAF CCOc1cc(-c2nc3cc(OC)c(Cl)cc3[nH]2)ccc1C 587778820 USVBTNNALWCDAV-UHFFFAOYSA-N 316.788 4.599 0 1 DJAF COc1cccc(C2(c3nc4cccc(F)c4[nH]3)CCCC2)c1 587931422 PJDPLVIEWPDYBK-UHFFFAOYSA-N 310.372 4.571 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C 2356434497 TVYYZQQFYMYKLH-FUHIMQAGSA-N 320.473 4.569 0 1 DJAF CC[C@@H](C)NC(=O)c1nc2ccccc2c(-c2ccccc2)c1C 13765035 LOWDOBPWPYWARG-CQSZACIVSA-N 318.420 4.739 0 1 DJAF C=C(C)[C@@H]1CC[C@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@H](C)C(=O)C1 15049330 KJJHMXXVXCQXRS-LTIDMASMSA-N 320.473 4.539 0 1 DJAF biogenic C=C(C)[C@@H]1CC[C@H](C)C(=O)CC[C@H](C)CC(=O)C[C@H](C)C(=O)C1 15049333 KJJHMXXVXCQXRS-LUKYLMHMSA-N 320.473 4.539 0 1 DJAF biogenic COc1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1 27656973 PVETUCWAJULHIQ-UHFFFAOYSA-N 318.420 4.817 0 1 DJAF O=C1c2ccc(O)cc2CC[C@@H]1Cc1ccc2ccccc2c1 34040895 WSHMOGJTTNVRPS-GOSISDBHSA-N 302.373 4.533 0 1 DJAF CC1(C)CN=C(N(Cc2ccccc2)Cc2ccccc2)S1 82047196 WOYZREIVBVRWQN-UHFFFAOYSA-N 310.466 4.570 0 1 DJAF COc1cccc(N(C)C(=O)c2cccc(-c3ccccc3)c2)c1 95581477 GJDCIQDVIJYYIJ-UHFFFAOYSA-N 317.388 4.639 0 1 DJAF CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1c1nnc(-c2cccs2)o1 103274426 OOAJKRNXFWTPLO-GMSGAONNSA-N 315.225 4.857 0 1 DJAF CC(C)=CCC/C(C)=C\CNC(=O)Cc1ccc(Cl)cc1 299825020 URHABLZDIZBRNF-PTNGSMBKSA-N 305.849 4.691 0 1 DJAF Fc1cc(Cl)cc2nc(CCc3ccccc3Cl)[nH]c12 587058721 IQZJTSYEJSTYBT-UHFFFAOYSA-N 309.171 4.794 0 1 DJAF Cc1c(Cl)ccc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c12 587113224 UFROOKUJGAKPQF-UHFFFAOYSA-N 313.710 4.549 0 1 DJAF Fc1cccc(C2(F)CC(c3nc4cc(F)c(F)cc4[nH]3)C2)c1 587131454 ITWHOAIDYSJHOI-UHFFFAOYSA-N 320.289 4.723 0 1 DJAF CC(=O)n1cc(-c2cc3c4c(cccc4n2)CC3)c2ccccc21 587211822 XHILFQRKDPVCBN-UHFFFAOYSA-N 312.372 4.615 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]1C(C)(C)C)CC2=O 587481505 MOWFQWGHFHSVQQ-QFBILLFUSA-N 302.414 4.505 0 1 DJAF COc1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587969779 WUOXAEPLTGIGIX-SEYXRHQNSA-N 300.361 4.895 0 1 DJAF CCC[C@@H](C)C[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961614265 JWRMNUOBONISTJ-WBMJQRKESA-N 322.290 4.995 0 1 DJAF Cc1sc2c(c1C)CCN[C@@]2(c1cc2ccccc2o1)C1CC1 963004202 BHYZXVOIAUFIJT-HXUWFJFHSA-N 323.461 4.910 0 1 DJAF Cc1cc(N(C)c2ccc3c(ccn3C)c2)c2ccccc2n1 1857597194 OOAZXRGIAGNHQM-UHFFFAOYSA-N 301.393 4.803 0 1 DJAF C/C=C/[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 26736953 HMWVXXOYSTWBTG-JKTLGGNUSA-N 312.453 4.644 0 1 DJAF C/C1=C\[C@H](O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C/CC1 33953319 RIVKDDXPCFBMOV-HMDQWGLKSA-N 306.490 4.783 0 1 DJAF COCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 45284281 MXYGYXJITVPIQU-UHFFFAOYSA-N 313.441 4.543 0 1 DJAF CCCO[C@@H](c1ccc(F)cc1)[C@H](OC(C)(C)C)n1ccnc1 45358773 USWHCEOUZYZBSI-IRXDYDNUSA-N 320.408 4.504 0 1 DJAF Cc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1 95581366 GINFHXYEUHACPX-UHFFFAOYSA-N 306.413 4.678 0 1 DJAF C/C(=C\CO)CC[C@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C 169603710 LEOHDQKUMQKLMP-PPBBNYPASA-N 308.506 4.699 0 1 DJAF CCc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1CC 586879785 RAPDZEULONWZKL-UHFFFAOYSA-N 322.408 4.516 0 1 DJAF O=C(O)c1ccccc1/C=C\c1nc2cc3ccccc3cc2[nH]1 586880794 SFLQHBIJYWOSSM-KTKRTIGZSA-N 314.344 4.585 0 1 DJAF Cc1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1 587060455 GJPBLNWZGZIQRQ-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF Cc1ccc2c3c(cc(-c4cccn4C)nc13)-c1ccccc1C2=O 587096948 FKOWZFHURRBPNO-UHFFFAOYSA-N 324.383 4.760 0 1 DJAF Cc1cc(F)c2[nH]c(Cc3ccccc3C(F)(F)F)nc2c1 587108221 ZVJDNOCFMCQSNE-UHFFFAOYSA-N 308.278 4.620 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc3ccsc13)O2 587415213 QMIUMEZOBAVRAN-LJQANCHMSA-N 323.417 4.673 0 1 DJAF CCCC[C@]1(C(C)C)CC(=O)c2ccc(O)c(CCC)c2O1 587491676 YGSPRFJCFYUMNL-LJQANCHMSA-N 304.430 4.895 0 1 DJAF C[C@]1([C@H]2C[C@H]3CC[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521340 BUYHLNYCFSFFNC-QQBSGRKZSA-N 310.437 4.726 0 1 DJAF CC1(C)[C@@H]2CC[C@]3(NCCc4cccc(-c5ccccc5)c43)[C@H]21 962665249 HCQBBINLUQDPLU-SYYKKAFVSA-N 303.449 4.761 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(COC=O)CCC[C@@]21C 2356604619 BDGUJCPWFHMVRL-NJYVYQBISA-N 314.469 4.993 0 1 DJAF COc1ccccc1CCn1cnc(-c2ccccc2)c1C(C)C 198628187 ZCMVRFUPUDIJRI-UHFFFAOYSA-N 320.436 4.925 0 3 DJAF O=C(c1ccccc1)c1coc2c(Cl)c(Cl)c(O)cc12 5681740 GEINLRAIIFOYLW-UHFFFAOYSA-N 307.132 4.676 0 1 DJAF CC(C)N(C)CC1=C([C@H](C)c2ccccn2)c2ccccc2C1 13493501 DHRLTOSMTNHHKC-MRXNPFEDSA-N 306.453 4.535 0 1 DJAF Cc1cc([C@@H]2[C@@H]3CC[C@H](C[C@@H]2c2ccc(F)cc2)S3)on1 66102461 LXAGRMZFEDEAAM-TXCZRRACSA-N 303.402 4.657 0 1 DJAF CC(C)Oc1ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2c1 587196296 SEYCQSMVOUSKCJ-AWEZNQCLSA-N 323.440 4.568 0 1 DJAF O=C(Cc1cc(F)ccc1F)c1coc2ccc(Cl)cc12 587278424 MRFLBTLQTQOCDE-UHFFFAOYSA-N 306.695 4.790 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1C(C)(C)C)O2 587407135 XJLHMYOYXJMPNY-NRFANRHFSA-N 323.436 4.755 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)c1ccc(C)cc1)CC2=O 587490650 STEMHWXESIQBSX-VLIAUNLRSA-N 324.420 4.791 0 1 DJAF Cc1sc2c(c1C)CCN[C@@]21CCCc2cc(Cl)ccc21 963016256 XWSJHJYLGRYPCA-GOSISDBHSA-N 317.885 4.744 0 1 DJAF Fc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1 1857744214 QUUHJYLDUKZNKY-UHFFFAOYSA-N 322.427 4.815 0 1 DJAF C[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)C(=O)O1 6037976 QSAFSJAOPPHPTK-VUCTXSBTSA-N 300.785 4.543 0 1 DJAF in-man CCCC/C=C/c1cc2ccncc2cc1OC1CCNCC1 473152133 QJZNRXFIKWQOMX-AATRIKPKSA-N 310.441 4.569 0 1 DJAF Cc1cncc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587049556 MWWHHOIGPYOFPZ-VHSXEESVSA-N 318.207 4.844 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(Cl)cnc2[nH]1 587061888 KSIAMRVHMQLIDU-GFCCVEGCSA-N 322.195 4.795 0 1 DJAF Cc1cccc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c12 587242558 VYXSRQKJNSFNPW-UHFFFAOYSA-N 307.397 4.523 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1C1CCC1)O2 587406482 RQRBSZDNFQEPNA-OAQYLSRUSA-N 321.420 4.725 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(C[C@@H](C)CC)CC2=O 587487504 FIHGZLUVWWKLPT-ORAYPTAESA-N 304.430 4.895 0 1 DJAF O=C(c1ccco1)c1c(C(F)F)[nH]c2cc(Cl)c(F)cc12 587629379 MYLPLLVARIHCGB-UHFFFAOYSA-N 313.662 4.722 0 1 DJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(C)c(C)c2[nH]1 587930238 NQFXLQSGANTWHB-QRWLVFNGSA-N 306.409 4.634 0 1 DJAF CC(=CCO)CC[C@@H]1[C@@H]2CCCC(C)(C)[C@@]2(C)CC[C@]1(C)O 2356648786 PSLCTZOBRFAUNH-HNJRGHQBSA-N 308.506 4.699 0 1 DJAF COc1ccc(Nc2nccc3[nH]c(-c4ccccc4)cc23)cc1 74387024 XQOIYPMWLJVDIZ-UHFFFAOYSA-N 315.376 4.982 0 3 DJAF COc1cc([C@H]2C[C@H]2/C=C\c2ccccc2)cc(OC)c1OC 40918361 RBAGFNBNYRHTDZ-GUKXCFJFSA-N 310.393 4.529 0 1 DJAF C[C@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(C)C[C@@H]21 73159354 UEAKXCHESFVOJA-JFGNBEQYSA-N 323.267 4.702 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(CO)[C@H]1C=C2 95918820 NVXMKMSYGAERCC-VAMGGRTRSA-N 300.442 4.599 0 1 DJAF biogenic,in-vitro Fc1ccc(-c2n[nH]c3ccc(/C=C/c4ccncc4)cc23)cc1 164838183 BBIYWBMKGNBJRZ-OWOJBTEDSA-N 315.351 4.934 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)COC=O 238748340 BDGUJCPWFHMVRL-PCCBWWKXSA-N 314.469 4.993 0 1 DJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(Cl)c(F)cc3[nH]2)cc1 586894016 XKPPXQANGZLPNZ-QLJPJBMISA-N 318.779 4.501 0 1 DJAF Cc1cnc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc2c1 587055155 SZLKLCURCRAAJM-AATRIKPKSA-N 304.180 4.744 0 1 DJAF Cc1cncc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587106830 NJXJYWODNQXSTF-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF Cc1ccc([C@@H](C)C[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587532197 JJKCAZHHGHOSAP-BBRMVZONSA-N 324.420 4.994 0 1 DJAF O=C(c1cccs1)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633449 DUZUGZNJMUNUJI-UHFFFAOYSA-N 313.275 4.618 0 1 DJAF COC(=O)[C@]1(C)CCC[C@@]2(C)C3=C[C@H]4[C@H]5C[C@@]3(CC[C@@H]12)C[C@@]45C 2356378083 VIAWNYBVLRSCEK-PINZZPFKSA-N 314.469 4.738 0 1 DJAF CC(=CCO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@@H]1C 2356727471 HSJZBWSHLZFUSH-UHMOLFJZSA-N 320.473 4.569 0 1 DJAF CC(=O)[C@@H]1CC=C2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2049060 HFSFNBGQQQIBMQ-MUCQQEEJSA-N 316.485 4.515 0 1 DJAF biogenic Cn1c(-c2ccccc2)c(/C=C/c2cccs2)[n+]2ccsc12 13602547 RRRIQGWNSJZTCF-MDZDMXLPSA-N 323.466 4.724 0 1 DJAF C[C@H](Cc1ccccc1)NCCCc1ccc2ccccc2c1 13736033 CURRDSALUJDOSU-GOSISDBHSA-N 303.449 4.993 0 1 DJAF CC(C)(C)c1cc(C(=O)Nc2ccccc2)cc2c1OCC2(C)C 27109235 LKYYYNCYXBGETD-UHFFFAOYSA-N 323.436 4.906 0 1 DJAF Cc1cc2c(s1)CN(C)C[C@H]2c1cccc(C(F)(F)F)c1 38157535 OFPDSQNLOCJZMB-AWEZNQCLSA-N 311.372 4.653 0 1 DJAF O=c1c2c(oc(O)c1[C@H](c1ccccc1)C1CC1)CCCCCC2 100712882 KJZFBVIJZBENEN-GOSISDBHSA-N 324.420 4.546 0 1 DJAF Cc1ccc([C@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834469 UHZGETFOMOYETC-KCZVDYSFSA-N 321.464 4.726 0 1 DJAF Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](C)OC(O)=C32)cc1 101709458 KZXGPNGPOAPKEG-DJJJIMSYSA-N 320.392 4.813 0 1 DJAF CC(C)n1cncc1-c1cccc(OCc2ccc(F)cc2)c1 103191873 QELAIKQORVSKGZ-UHFFFAOYSA-N 310.372 4.849 0 1 DJAF CCC/C(=C/Cl)C/C=C\CCC(=O)NCCc1ccccc1 214973869 OJYMBSRQFFWVDQ-WEAPFIAZSA-N 319.876 4.995 0 1 DJAF CC(=O)c1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1 586883741 NADZFPZPMQFJDA-UHFFFAOYSA-N 300.361 4.894 0 1 DJAF Cc1ccc(C)c2[nH]c(-c3ncsc3-c3ccccc3)nc12 587027394 DGTYPTFNHQBEKR-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF Cc1ccnc2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc12 587056076 YPNSBTIWLPGCSN-WAYWQWQTSA-N 304.180 4.744 0 1 DJAF Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)c(F)c1F 587278212 JJSGRQQBRNPONI-UHFFFAOYSA-N 306.695 4.904 0 1 DJAF CCC[C@@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514832 KIVGFHLUYMYRJS-NRFANRHFSA-N 321.420 4.621 0 1 DJAF CC/C=C(/C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820979 RZHCTENCGDPGEH-SQADGNPSSA-N 312.226 4.520 0 1 DJAF CCCCN1CCC(CCC(=O)c2ccc3[nH]ccc3c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c1ccsc1-c1nc(-c2ccc(Cl)cc2)no1 13671430 BBFYVQXDVHACLV-UHFFFAOYSA-N 306.774 4.517 0 1 DJAF FC(F)(F)c1cccc(Nc2ncc(Br)s2)c1 34987405 JQHHNPWRXBKLMT-UHFFFAOYSA-N 323.137 4.668 0 1 DJAF C[C@H]1CCCN1CCc1ccc2nc(-c3ccsc3)ccc2c1 72182754 VWVKTJUUIXCTMF-HNNXBMFYSA-N 322.477 4.990 0 1 DJAF Fc1cccc(-c2nc3c(Nc4ccccc4)nccc3[nH]2)c1 74386717 GUQOLVKTVWJUEV-UHFFFAOYSA-N 304.328 4.508 0 1 DJAF CC[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)O1 238748191 LVALVJPTWJDFMH-BTRLNHGYSA-N 308.506 4.938 0 1 DJAF C[C@@H]1CCC[C@@H](Nc2ncnc3ccc(-c4cncs4)cc23)C1 299852794 XONPLHPMAURMJL-TZMCWYRMSA-N 324.453 4.744 0 1 DJAF Fc1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c(F)c1F 586879061 DGALHTYBZNVXDA-UHFFFAOYSA-N 302.299 4.915 0 1 DJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C)c(Cl)cc3[nH]2)cc1 586887821 IYMNQRSUBZDNHN-YVEFUNNKSA-N 314.816 4.670 0 1 DJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 587194771 AYJGMRSIZRHSHQ-AWEZNQCLSA-N 319.452 4.660 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1oc3ccccc3c1C)O2 587415011 XOLUNAXSRJFYTB-HXUWFJFHSA-N 321.376 4.512 0 1 DJAF C[C@@H]1Cc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527402 UZZKPTYJHGPEFS-PEBXRYMYSA-N 318.416 4.618 0 1 DJAF O=C1C[C@H](c2cccc3[nH]ccc23)Oc2c1ccc1c2CCCC1 587527722 WDFZTLPQUUYLEQ-HXUWFJFHSA-N 317.388 4.753 0 1 DJAF COCc1c(Cc2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12 587630923 SZLOFOQALPGNIJ-UHFFFAOYSA-N 321.754 4.837 0 1 DJAF c1ccc(-c2ccccc2Cc2nc3cc4cn[nH]c4cc3[nH]2)cc1 587958742 JDBKSFIDAWMMBT-UHFFFAOYSA-N 324.387 4.697 0 1 DJAF C[C@H]1C[C@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1 4213684 QSAFSJAOPPHPTK-JCURWCKSSA-N 300.785 4.543 0 1 DJAF in-man CC1CCN(c2cc(Oc3cccc4ccccc34)ncn2)CC1 82067483 VHKJWUYCSPDLJY-UHFFFAOYSA-N 319.408 4.658 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3cccc(Cl)c3[nH]2)s1 587013962 DTQBDYRCOWLJAT-SECBINFHSA-N 321.833 4.746 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)c(C)cc1C)CC2=O 587479440 IGFYLVOZSNWUAV-HXUWFJFHSA-N 324.420 4.976 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C)C[C@@H]1C)CC2=O 587485562 WBQYVBLOWJKABV-QHRIQVFBSA-N 302.414 4.505 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]21CCC[C@@H](C(F)F)CC1 963096171 MJHOWPSXUQJPCF-AZOIQLNYSA-N 323.402 4.887 0 1 DJAF C[C@H]1[C@H](C)CCC[C@@]12c1cccc(Br)c1CCN2C 963289927 RVXPJLWIRCVCKW-IGCXYCKISA-N 322.290 4.588 0 1 DJAF O=C(O)C[C@@H]1[C@@H]2C=CC=C[C@@H]2[C@@H]1CC=CC=Cc1ccccc1 2356761466 JAGDNRCRBFUEMA-WCIQWLHISA-N 306.405 4.725 0 1 DJAF c1ccc(Oc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1 13560439 HWTRVTWTEQIXOY-UHFFFAOYSA-N 300.361 4.946 0 1 DJAF in-vivo CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 26003680 VZRFXAGJEKFUKN-UHFFFAOYSA-N 316.784 4.523 0 1 DJAF O=C1O[C@H](Cc2ccccc2)C/C1=C/c1cccc2ccccc12 28520967 OSQYNJCGNPYYCG-GRTQGXPSSA-N 314.384 4.781 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)CC(=O)[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O 85842239 AKLLLKUMCSIQMZ-RPELPBHHSA-N 320.473 4.855 0 1 DJAF CC1(C)CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 95585989 ZLQWPOMATSXNAY-UHFFFAOYSA-N 309.453 4.527 0 1 DJAF C/C=C(/C)C(=O)O[C@@H]1C/C=C(\C)CCCC(C)(C)[C@@H](O)/C=C\1C 102036851 PEHOVSYWKFYAKR-KUHSHWBDSA-N 320.473 4.718 0 1 DJAF CC1=CCC[C@@H]2[C@@](C)([C@H](O)C/C(C)=C\C(=O)O)[C@H](C)CC[C@@]12C 238746139 AYRMPPMTOCHJTL-UTBQRZPCSA-N 320.473 4.567 0 1 DJAF Oc1ccc(N=c2c3c([nH]c4ccccc24)-c2ccccc2C3)cc1 473153056 XRTUQENTRLEMKX-UHFFFAOYSA-N 324.383 4.677 0 1 DJAF CC(C)(C)c1cccc2nc(C3(c4ccccc4O)CC3)[nH]c12 586896673 IBAHKRJHUMXAFV-UHFFFAOYSA-N 306.409 4.646 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1C)(C(C)(C)C)O2 587402399 CGOQAVIUFPGONU-NRFANRHFSA-N 323.436 4.792 0 1 DJAF CCO[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 653776572 QKJKESPDFKHBGZ-OAHLLOKOSA-N 324.207 4.710 0 1 DJAF COc1ccc2c(c1)[C@H](c1cc(Cl)cs1)N(C(C)C)CC2 962091007 KGQRYJFZDIJPDF-QGZVFWFLSA-N 321.873 4.766 0 1 DJAF CCc1nc2ccc(C)cc2n1CCCNc1ccc(C)cc1 1857638934 BPPUAFOXDGLMFB-UHFFFAOYSA-N 307.441 4.718 0 1 DJAF COc1c(C(C)C)ccc2c1CC[C@H]1C(C)(C)[C@H](O)CC[C@@]21C 14410570 JSUPHJSYWDZOIC-UEXGIBASSA-N 316.485 4.820 0 1 DJAF biogenic COc1ccccc1[C@](C)(O)/C=C/C1=C(C)CCCC1(C)C 38926745 XEDFAKIVTPUUOS-CMQXMCPJSA-N 300.442 4.986 0 1 DJAF Cn1ccc2c(N3CCCCCCC3)cc3c(c21)[C@@H]1CC[C@@H]3O1 102863330 PWAJIQFOEXCAEU-ROUUACIJSA-N 310.441 4.855 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4nccc(Cl)c4[nH]3)cc2)o1 586903994 XBAGHDMUHXRZSX-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF Fc1c(Cl)cc2[nH]c(-c3cc4c(s3)CCC4)nc2c1F 587033147 FDQZWNSUNOQGCV-UHFFFAOYSA-N 310.756 4.712 0 1 DJAF COc1ccc(CC(=O)c2coc3ccc(Cl)cc23)cc1 587276141 KKCBEROPOZVXDX-UHFFFAOYSA-N 300.741 4.520 0 1 DJAF COc1ccc(C[C@@H](C)c2nc3c(C)ccc(C)c3[nH]2)cc1OC 587925169 BYROTWVFOPOANT-CQSZACIVSA-N 324.424 4.543 0 1 DJAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 587960773 BOUQHTSHMRYUSD-KBPBESRZSA-N 320.392 4.513 0 1 DJAF Cc1cc2c(cc1F)[C@](C)(c1ccc(-c3ccccc3)o1)NCC2 962370808 FADRCPLGDBDRFG-OAQYLSRUSA-N 321.395 4.803 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(=CC(=O)O)CO 2356491888 RHULDSMZUNDRJY-JQERWDHBSA-N 320.473 4.569 0 1 DJAF CCC[C@@]1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O 1645427 HQJVMPRRWBGCEV-NRFANRHFSA-N 317.388 4.748 0 1 DJAF Cc1cc(Nc2cc(-c3ccccc3)nc3ccccc23)[nH]n1 13609907 UKDBYXJZAGOTNU-UHFFFAOYSA-N 300.365 4.677 0 1 DJAF COc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@]1(O)C2 14515170 VYTJHRLRPJAMJT-FPOVZHCZSA-N 316.485 4.865 0 1 DJAF biogenic,in-vitro CC(C)c1ccccc1Nc1nnc(SCc2ccoc2)[nH]1 14964405 WBEWXICVXWDFIC-UHFFFAOYSA-N 314.414 4.557 0 1 DJAF COc1ccccc1-c1ccc2c(c1)C([C@@H](C)OC)=CC(C)(C)N2 14968788 UKWDXTKCAKQGJP-CQSZACIVSA-N 323.436 4.985 0 1 DJAF CC1=CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O 85994134 LWUHLGGCVPLTND-XEFMTXMXSA-N 322.489 4.647 0 1 DJAF O=C(NC1CCCCCCC1)c1cc2cc(Cl)ccc2o1 95604203 SBTRSJXIVBEZNS-UHFFFAOYSA-N 305.805 4.929 0 1 DJAF S=c1oc(-c2ccccc2)nn1CNc1ccccc1Cl 103228937 ZUQISKHXFNXNDX-UHFFFAOYSA-N 317.801 4.596 0 1 DJAF Cc1cccc([C@@H](OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)c1 140120940 QUZUHAATFXSDLK-ONTIZHBOSA-N 321.464 4.726 0 1 DJAF C/C1=C/[C@H](O)C[C@@](C)(O)/C=C\[C@@H](C(C)C)CC/C(C)=C/CC1 169299210 RIVKDDXPCFBMOV-RSGMHDDFSA-N 306.490 4.783 0 1 DJAF c1ccc(CNc2ccc3nc(-c4ccccc4)sc3n2)cc1 205324353 BKMGBWLILWZAPT-UHFFFAOYSA-N 317.417 4.970 0 1 DJAF O=C(O)c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587026213 BGCUMWOASGRZOF-UHFFFAOYSA-N 320.373 4.657 0 1 DJAF COC[C@H](C)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587096219 HYKFOJLBIFJXFQ-ZDUSSCGKSA-N 317.388 4.505 0 1 DJAF Fc1cc(-c2cc3c4c(cccc4n2)CC3)c(F)c(F)c1F 587210104 FFJOQUXAEYVUEF-UHFFFAOYSA-N 303.258 4.557 0 1 DJAF CCCCCC=C[C@@H](O)C=CCCCCCCCC(=O)OC 2356545507 UGELGICNLMQZDX-GOSISDBHSA-N 310.478 4.944 0 1 DJAF Fc1ccccc1COc1ccc2c(-c3ccccc3)noc2n1 206054625 SGGIHUDDZCPVEI-UHFFFAOYSA-N 320.323 4.608 0 3 DJAF COC(=O)c1sc2c(Cl)c(Cl)sc2c1Cl 1857895 QPGYVUKNBXOAFE-UHFFFAOYSA-N 301.603 4.710 0 1 DJAF CC(C)=CCC[C@]1(C)c2c(c3c(C)cccc3oc2=O)O[C@@H]1C 13416079 SAUZGCXLRDODLW-VLIAUNLRSA-N 312.409 4.886 0 1 DJAF biogenic COc1ccccc1[C@](C)(O)/C=C/[C@H]1C(C)=CCCC1(C)C 49049796 VEOKWXLIWMWFHD-FSZOOFLQSA-N 300.442 4.841 0 1 DJAF Cc1ccc(-c2cc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)ncn2)cc1 82162406 GBEOEFUJHGOPRO-BZZMCLGOSA-N 321.468 4.935 0 1 DJAF CC(C)(C)Nc1c(-c2cccc3ccccc23)nc2cnccn12 95563539 CYWMCMMWHPSXGO-UHFFFAOYSA-N 316.408 4.760 0 1 DJAF CC(C)(C)Cc1csc(N)c1C(=O)c1ccc(Cl)cc1 103229430 IVOYQGMHPBIQFF-UHFFFAOYSA-N 307.846 4.803 0 1 DJAF Cc1cc(F)c2[nH]c(-c3csc(-c4ccc(C)o4)n3)nc2c1 587016771 NOQNDYXDZMILEU-UHFFFAOYSA-N 313.357 4.702 0 1 DJAF Cc1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2n1 587054199 MUUKTQRNIBNDIX-VURMDHGXSA-N 304.180 4.744 0 1 DJAF Cc1cccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c12 587069355 IJPZSNGNZZLSJX-LBPRGKRZSA-N 312.800 4.901 0 1 DJAF O=C(CCCCCc1ccccc1)c1nc2cc(F)ccc2o1 653771393 MHCRBRPRHYGEQO-UHFFFAOYSA-N 311.356 4.953 0 1 DJAF CC1=CC[C@]2(C)CC[C@H]([C@](C)(O)CC=CC(C)(C)O)[C@@H]2CC1 2356762797 VBDZHBHIMYSJBO-RAUXBKROSA-N 306.490 4.617 0 1 DJAF CCCCCCN1CC=CC=C1C=Cc1ccc2c(c1)OCO2 2356866942 VPNOXBZFBWIOGI-UHFFFAOYSA-N 311.425 4.765 0 1 DJAF CN(C)CCC[C@@]1(c2ccccc2)OC(C)(C)c2ccccc21 5765947 JMKKUONSGMKXDD-NRFANRHFSA-N 309.453 4.537 0 1 DJAF CCCC/N=c1/nc(-c2ccccc2)n(-c2cccc(C)c2)s1 13609569 DHGFAURHZUBMGL-VXPUYCOJSA-N 323.465 4.610 0 1 DJAF c1ccc(-c2[nH]c3ccccc3c2CCC2CCNCC2)cc1 28758267 CVODZCQCPAYFCL-UHFFFAOYSA-N 304.437 4.767 0 1 DJAF c1ccc(Cc2ccccc2OCCCCN2CCCCC2)cc1 29250659 ABCGTIUEMJSYGE-UHFFFAOYSA-N 323.480 4.922 0 1 DJAF Cc1cc(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C 66076087 KBVAAPQYHHBNTR-RNODOKPDSA-N 320.436 4.812 0 1 DJAF Clc1ccccc1CNc1cc2c(cn1)[nH]c1ccccc12 72175231 IDFDGQMNVDQNTK-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF CCCCc1ccc(-c2nc(CNCc3ccccc3)co2)cc1 72181023 POYHUVBIIJGUMB-UHFFFAOYSA-N 320.436 4.974 0 1 DJAF OC1=C2C(=Nc3ccccc3N[C@H]2c2ccc(O)cc2)CCC1 103873380 WNDPFANOAULCSO-IBGZPJMESA-N 306.365 4.628 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2cc(F)cc(F)c2[nH]1 586962690 GRTCYOZCUWSLRV-JTQLQIEISA-N 304.365 4.836 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(F)c(C)c3[nH]2)s1 587014952 URFNAIQGAQUEFU-JTQLQIEISA-N 319.405 4.540 0 1 DJAF Cc1ccc2c3c(cc(-c4ccncc4)nc13)-c1ccccc1C2=O 587098141 VONLGYKLCNRMFO-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1CC3(C)[C@H]4CC12C[C@H]43 2356429305 QWWXGARNBHQBCK-UTMOEYIGSA-N 316.485 4.818 0 1 DJAF COc1cc(C=O)c(CC=C(C)C)c2c3ccccc3n(C)c12 2356725017 GUGYBKHIPOEHIF-UHFFFAOYSA-N 307.393 4.661 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CC(=O)CC(C)(C)[C@H]1CC2 13302100 WESICSBSAXPWBW-QUCCMNQESA-N 300.442 4.725 0 1 DJAF biogenic CN1CCC(O[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 28528274 FXWRKASJCPWVOU-IBGZPJMESA-N 315.844 4.540 0 1 DJAF CN(C)[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1 66251235 RRPWTJMHWMGFPI-AWEZNQCLSA-N 321.251 4.618 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@@H](C)C(=O)CC/C(C)=C\[C@@H]2OC1=O 169293468 HKOGWSMBRHOKTR-JMNRIASGSA-N 316.441 4.680 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@@H]3CC[C@]12C 255259653 POWBIOMTXFDIOP-BXFVGNANSA-N 317.517 4.562 0 1 DJAF Cc1cc(Cl)cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883039 FHOWFZGIUILLOE-PZOITXESSA-N 300.833 4.993 0 1 DJAF COc1cc2nc(-c3sc(C4CC4)nc3C)[nH]c2cc1Cl 587011758 JYQXGQLAFNDDHK-UHFFFAOYSA-N 319.817 4.534 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C=C(Cl)CC3 587104606 VAHTZCXBCFDQPX-UHFFFAOYSA-N 317.775 4.972 0 1 DJAF CNc1c(F)cccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587135666 LUBJITRGPHOWIL-UHFFFAOYSA-N 310.159 4.718 0 1 DJAF CC1(C)CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1 587207868 OCWXRXOREIQLCL-UHFFFAOYSA-N 313.400 4.961 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1C(C)C)CC2=O 587478175 FEONLBAOPBPOKC-OXQOHEQNSA-N 316.441 4.895 0 1 DJAF C[C@]1(c2ccc(S)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531920 JVLFKJLJJPDIGU-HXUWFJFHSA-N 324.445 4.735 0 1 DJAF CCOc1ccccc1OCc1nc2cc(C)c(Cl)cc2[nH]1 587780227 PHVTXTIQUMLCGT-UHFFFAOYSA-N 316.788 4.502 0 1 DJAF CCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819059 KRMQOPZAWVBWCS-BONVTDFDSA-N 314.242 4.744 0 1 DJAF Cc1ccc(NCCc2nc(-c3ccc(F)cc3)cs2)cc1 587923103 OVVHETFCJYXPDK-UHFFFAOYSA-N 312.413 4.912 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(F)cc2[nH]1 587950765 GAFLPBTYSVIILZ-LBPRGKRZSA-N 306.340 4.995 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(Cl)ncc2[nH]1 587951923 JUGCVDQFJOQZIR-SUNKGSAMSA-N 307.825 4.658 0 1 DJAF C[C@@H](NCc1cc2cccc(O)c2[nH]1)c1cccc2ccccc12 653697635 CIRVPUAFBSYXJY-CQSZACIVSA-N 316.404 4.878 0 1 DJAF Cn1ccc2c(-c3ccc(CO)cc3)cc3c(c21)[C@H]1CC[C@H]3C1 102865611 QIERDOBOSKGCNP-HOTGVXAUSA-N 303.405 4.702 0 3 DJAF CN(C)CC[C@@H]1Sc2ccccc2Sc2ccccc21 347757 LIABTKMSNBPDSF-HNNXBMFYSA-N 301.480 4.936 0 1 DJAF Cc1[nH]c(N)nc1[C@@H]1[C@@H](c2cc(Cl)cc(Cl)c2)C1(C)C 13588454 OHEXEGZWGZINIT-NEPJUHHUSA-N 310.228 4.514 0 1 DJAF CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1 13734226 WTFRBPFGVYMQIN-ZROIWOOFSA-N 317.454 4.606 0 1 DJAF Clc1ccc(CCNc2ncnc3cc(Cl)ccc23)cc1 27631976 INXSFXXPKPNSID-UHFFFAOYSA-N 318.207 4.591 0 1 DJAF CS(=O)(=O)c1ccc(-c2ccccc2C2=CCCCC2)cc1 28006906 MCTHHGHLYCCDGJ-UHFFFAOYSA-N 312.434 4.715 0 1 DJAF C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/CO 28878231 KKIXWBHTFZMNKK-ROVQXXPDSA-N 301.268 4.976 0 1 DJAF Cc1ccccc1[C@@H](OCCN1CCCCC1)c1ccccc1 72119686 DNTBVGOIAFWLAF-NRFANRHFSA-N 309.453 4.587 0 1 DJAF Cc1ccccc1-c1cccc([C@H](CC(=O)O)c2nccs2)c1 220886496 VDNVCUAXJCDOEY-KRWDZBQOSA-N 323.417 4.725 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(C)c(C)c3[nH]2)s1 587015005 VTOBJTRHTCYYOD-LBPRGKRZSA-N 315.442 4.709 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cccc(F)c2[nH]1 587068147 ZYOBLVZEUBCEEM-SNVBAGLBSA-N 304.752 4.804 0 1 DJAF Cc1c(C(F)(F)F)nc2cccc3c2c1-c1ccccc1C3=O 587103801 LMYVTNFDRAJCBQ-UHFFFAOYSA-N 313.278 4.773 0 1 DJAF Cc1ccc2c(ccc3nc(-c4coc5cc(F)ccc45)[nH]c32)n1 587174738 LVQPVIVTGMHOKF-UHFFFAOYSA-N 317.323 4.972 0 1 DJAF CCc1ccc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c2c1 587242568 WIOTWPQWYGCUIJ-UHFFFAOYSA-N 321.424 4.777 0 1 DJAF Cc1ccc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501436 BPDLZQJRVOLREB-IBGZPJMESA-N 310.368 4.719 0 1 DJAF CC[C@H]1CCCCN1C(=O)c1c(C)[nH]c2cc(Cl)c(F)cc12 587631386 AJYRPSSTWKAKHU-NSHDSACASA-N 322.811 4.674 0 1 DJAF CC(=C/C(=O)O)/C=C/C=C(C)/C=C\c1c(C)cc(O)c(C)c1C 685933133 CAAFTBWHFUPDGX-NGQFGTGGSA-N 312.409 4.864 0 1 DJAF in-vivo CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O 2356564159 KGKQMWYCRSQMPF-YKXHTNLXSA-N 322.489 4.791 0 1 DJAF CC(=O)O[C@H](C)CCCC=CC=CCCCc1ccccn1 2356647406 LUBYMHPXSXFTJR-QGZVFWFLSA-N 301.430 4.639 0 1 DJAF [CH]1NC=CN1[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 2356837454 ZNNRJAVSPZSBTL-JOCHJYFZSA-N 311.408 4.939 0 1 DJAF Cc1ccccc1[C@H](OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 3625627 ZYPPUARTBAUFPJ-XQXKNUKBSA-N 321.464 4.726 0 1 DJAF CN[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1 66102397 KDERKEZKMQCRPQ-HIFRSBDPSA-N 306.236 4.660 0 1 DJAF CC1=CCC[C@@H]2[C@@](C)(CC/C(=C\C(=O)O)CO)[C@H](C)CC[C@@]12C 111433905 RHULDSMZUNDRJY-HEZUFYQYSA-N 320.473 4.569 0 1 DJAF Fc1c(F)c(F)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1F 586886121 ZTFNPRDHYAYXLP-LYJZTYBXSA-N 324.321 4.587 0 1 DJAF Oc1ccc(C2(c3nc4cc5ccccc5cc4[nH]3)CC2)cc1 586898339 HEQRGGMCXQPPML-UHFFFAOYSA-N 300.361 4.502 0 1 DJAF Cc1c(F)ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c12 587085061 NBKWLIIZDWREMX-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF O=C(c1cc(F)c(F)c(F)c1)c1coc2ccc(Cl)cc12 587279260 ZKYJDMLCHJSQTD-UHFFFAOYSA-N 310.658 4.735 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Cl)c(Cl)c1)O2 587372965 CETCBIPSBQEJQT-HNNXBMFYSA-N 322.191 4.591 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](CC(C)C)C1)O2 587409516 WHCPLKLKXRQREU-IFXJQAMLSA-N 301.430 4.518 0 1 DJAF C=Cc1cccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587478201 FJTYWVWQHMVOCG-LJQANCHMSA-N 308.377 4.694 0 1 DJAF COc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(F)c(Cl)c12 587629624 UPMYKNHIWHSSGF-UHFFFAOYSA-N 311.690 4.914 0 1 DJAF CCCC=CCCC=CC=C[C@@H]1CCC[C@H](CCCCO)N1 2356401110 SWJAJYNVBOUDCL-UXHICEINSA-N 305.506 4.909 0 1 DJAF Fc1ccccc1Oc1ccc2c(-c3ccccc3)noc2n1 206054832 BWWUPCNDLLKBGY-UHFFFAOYSA-N 306.296 4.821 0 3 DJAF c1ccc(-c2cc(-c3ccncc3)cc(-c3ccncc3)n2)cc1 13222661 FCCCQHYRVKLZHY-UHFFFAOYSA-N 309.372 4.873 0 1 DJAF COc1ccc2sc(C(=O)NC(C)C)c(SC(C)C)c2c1 13603747 XUJOLFMGAAIYQV-UHFFFAOYSA-N 323.483 4.549 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](CO)[C@]2(C)CCc1ccoc1 15156257 MEYXPCCYDYTIFL-WTGUMLROSA-N 302.458 4.983 0 1 DJAF biogenic Cc1nccn1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 45334708 CLNYMOUDBMNHAF-UHFFFAOYSA-N 300.446 4.540 0 1 DJAF Fc1ccc(Oc2cncc(NC3CCCCCC3)n2)cc1 82068645 SFAKNZQFSPABFW-UHFFFAOYSA-N 301.365 4.543 0 1 DJAF CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1 101506422 HLRCZBSGPVNOHJ-FMQUCBEESA-N 323.465 4.692 0 1 DJAF CCc1ccc(-c2nc3ccc(F)cc3[nH]2)cc1Br 586977673 PCLUZVCMAQBWLF-UHFFFAOYSA-N 319.177 4.694 0 1 DJAF Cc1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133702 ACCIICCBKNFYJT-HYXAFXHYSA-N 324.252 4.737 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc3ccc(C)cc3o1)O2 587413546 RQHYKWZWEFYPIC-HXUWFJFHSA-N 321.376 4.512 0 1 DJAF Cc1ccc2nc(Cc3ccc(-c4ccccc4C)cc3)[nH]c2n1 587958938 IFJVZUCHZFSNCT-UHFFFAOYSA-N 313.404 4.833 0 1 DJAF COc1cccc(-c2cc3c(NC4CCCCC4)nccc3[nH]2)c1 618012403 DZWRKAHWUHGJMV-UHFFFAOYSA-N 321.424 4.983 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1cccc2c1CCCC2 963103658 LJAZGTLWIOHUMP-PGRDOPGGSA-N 321.439 4.814 0 1 DJAF CCOC(=O)c1ccccc1Nc1ccc(OC)c2ccccc12 1857571871 GKDXUUVYOIAPBV-UHFFFAOYSA-N 321.376 4.769 0 1 DJAF O=C(CC1CCCCC1)Nc1cccc2nc(Cl)ccc12 1857749144 UNRRRVKDFFXKOI-UHFFFAOYSA-N 302.805 4.797 0 1 DJAF O=C(O)CCCCCC[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1 13822073 SMSRXWFVIGHRDT-MGTHKWJCSA-N 301.430 4.637 0 1 DJAF CCCCc1nc2ccccc2n1Cc1cc(C)c(O)c(C)c1 26273315 WORMXHLSZXGVKP-UHFFFAOYSA-N 308.425 4.750 0 1 DJAF COc1ccc2c(c1)nc(/C=C/c1ccccc1)c1cccn12 28642047 ZPBJCUDNXMSUIB-PKNBQFBNSA-N 300.361 4.667 0 1 DJAF O=C1c2ccccc2-c2cc(-c3ccccn3)nc3cccc1c23 587105693 DWHFSOKCSQNCCO-UHFFFAOYSA-N 308.340 4.508 0 1 DJAF CC(C)CC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206180 KPWLGJBYGFSFAS-UHFFFAOYSA-N 315.372 4.675 0 1 DJAF CCCc1c(O)ccc2c1OC1(CCC(C(C)C)CC1)CC2=O 587482672 PEGURQNIHGKDGX-UHFFFAOYSA-N 316.441 4.895 0 1 DJAF CCOc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524357 MZDXETBPMOPKQE-FQEVSTJZSA-N 322.404 4.671 0 1 DJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CC(C)(C)C)N1 587820507 PPLXOAFJKNXVGI-CABZTGNLSA-N 314.242 4.600 0 1 DJAF CCCCc1ccc(NC(=O)NCc2c[nH]c3ccccc23)cc1 1239229285 SFVXNEXSJVQDHM-UHFFFAOYSA-N 321.424 4.832 0 1 DJAF Fc1ccc([C@@H](Oc2ccc(Cl)cc2)[C@@H]2CCCNC2)cc1 13530706 AUZWJAMWJZUPHQ-RDTXWAMCSA-N 319.807 4.599 0 1 DJAF O[C@H]1CCCN(C2(c3cc4ccccc4s3)CCCCC2)C1 13606652 LSYQRKJVSGIFQJ-INIZCTEOSA-N 315.482 4.517 0 1 DJAF COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC1CC1 29317331 AWSDZFZHEJYTNK-GFXXNEAASA-N 308.462 4.816 0 1 DJAF C[C@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12 38207682 KAWDUHFGBOIYCO-CQSZACIVSA-N 310.466 4.552 0 1 DJAF COc1ccc2c(c1)COc1ccccc1CN2c1ccccc1 71341547 IPXQWAGOZLFNEJ-UHFFFAOYSA-N 317.388 4.926 0 1 DJAF CCc1cc(=O)c2ccc(OCc3cccc(C)c3)c(C)c2o1 82157285 KCGIDMJKXRTYAB-UHFFFAOYSA-N 308.377 4.551 0 1 DJAF C[C@@H]1CC2=Nc3ccccc3N[C@H](c3ccccc3)C2=C(O)O1 101556016 BKAXXJUAKNRSHW-KZULUSFZSA-N 306.365 4.504 0 1 DJAF CC(C)(C)C1=NN(c2cccc(F)c2)[C@@H](c2ccc(O)cc2)C1 299832146 SBQMGFWTGXCEBS-QGZVFWFLSA-N 312.388 4.885 0 1 DJAF O=C1[C@]2(CC[C@]13C[C@H]3c1ccc(F)cc1)C[C@H]2c1ccc(F)cc1 299849350 JYSHBIPHYRHWJY-FMWKFLBASA-N 324.370 4.975 0 1 DJAF c1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c2c1CCCC2 586892184 VBBWEUWXSVRBJC-QSLMVLCRSA-N 306.453 4.910 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2ccc(Cl)c(C)c2[nH]1 587066813 HWOMRWYVIVUNMH-UHFFFAOYSA-N 306.196 4.887 0 1 DJAF Cc1ccnc2[nH]c(-c3ccccc3-c3ccc(F)c(F)c3)nc12 587145838 SMQLBXHNVDQFHN-UHFFFAOYSA-N 321.330 4.879 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1c(C)cc(C)cc1C)CC2=O 587486906 XNVRNHRHQZCBFW-IBGZPJMESA-N 324.420 4.976 0 1 DJAF O=C(O)c1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587966401 CCMJBFIKJMNAAQ-QXMHVHEDSA-N 314.344 4.585 0 1 DJAF CC(C)C(=O)CC[C@@]1(C)NCCc2cccc(-c3ccccc3)c21 962668922 RIMBWGHBWRXTBX-JOCHJYFZSA-N 321.464 4.720 0 1 DJAF COc1cc2ccc1Oc1ccc(cc1)CC[C@H](O)CCCC2 2356647187 DRDKFVSMQFVROP-QGZVFWFLSA-N 312.409 4.507 0 1 DJAF Cc1ccc(OCCCC(=O)Oc2ccc3c(c2)CCC3)c(C)c1 45347202 JHFCNXHFPKOZPM-UHFFFAOYSA-N 324.420 4.557 0 1 DJAF Cc1cc(N(C)C2CCCCC2)nc(N[C@H](C)c2ccccc2)n1 45393199 NJPAOGSCTHTGRH-MRXNPFEDSA-N 324.472 4.727 0 1 DJAF Cc1cccc2c(Sc3ccc(Cl)cc3)c(C(=O)O)[nH]c12 95583434 PYLYPMNUKKVVIT-UHFFFAOYSA-N 317.797 4.979 0 1 DJAF Cc1ccc(NCc2cccc(CNc3ccc(C)cc3)n2)cc1 147333667 BTCSMKYKNJQTRX-UHFFFAOYSA-N 317.436 4.923 0 1 DJAF C/C1=C/[C@H](O)[C@@H](C(C)(C)O)CC/C(C)=C\CC/C(C)=C/CC1 169293155 BTNVLHKMJCRURY-UVCAZAHFSA-N 306.490 4.928 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@H]1CO1 299846007 SETRTKRZFPJRGN-BPSSIEEOSA-N 314.469 4.533 0 1 DJAF O=C(c1ccccc1OC(F)(F)F)c1coc2ccccc12 317757414 PDECZUXJTJJCGK-UHFFFAOYSA-N 306.239 4.562 0 1 DJAF CCc1oc2ccccc2c1-c1nc2cc(F)c(F)c(F)c2[nH]1 586904754 ZIQVOLZGXUBJPS-UHFFFAOYSA-N 316.282 4.956 0 1 DJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(F)cc2[nH]1 587068439 AHGHJRCCHHRRPL-SNVBAGLBSA-N 316.763 4.732 0 1 DJAF Cc1ccc(/C=C/c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1F 587146378 JYKZUTLZVRPSSU-SNAWJCMRSA-N 322.170 4.883 0 1 DJAF O=C1C[C@]2(CCc3cc(F)ccc32)Oc2c1ccc1c2CCCC1 587504423 HFQXGHDEMHJKIM-NRFANRHFSA-N 322.379 4.511 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(Cc3ccccc3Cl)n1)O2 587874089 PZJNFNVCBWFNHI-UHFFFAOYSA-N 300.720 4.497 0 1 DJAF Fc1cccc(F)c1[C@H]1SCc2nc3cc(Cl)ccc3n21 5580460 DOYMANWEFQYWJA-OAHLLOKOSA-N 322.767 4.762 0 1 DJAF Oc1ccc(-c2ccc(-c3ccc(O)cc3F)s2)c(F)c1 95592358 URBZUOKQUSKJEZ-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF Cc1cccc(OCCCOc2ccc(-n3cccc3)cc2)c1 473112449 DVEFFQFIDHVIMH-UHFFFAOYSA-N 307.393 4.634 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587160432 CHFZGNFOECRGCC-ZJUUUORDSA-N 322.170 4.675 0 1 DJAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 587169572 ZNCBBNJINQDJCZ-LBPRGKRZSA-N 310.372 4.721 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)([C@@H]1CC1(C)C)CC2=O 587479359 DCKJAPPUKLZOBL-VQIMIIECSA-N 302.414 4.505 0 1 DJAF Cc1ccc(-c2csc(-c3ccc4nonc4c3)n2)cc1C 587920285 HFDYBQNOITZCRF-UHFFFAOYSA-N 307.378 4.630 0 1 DJAF C[C@H]1C[C@@H](C(=O)Nc2nc3cc(F)ccc3s2)CC(C)(C)C1 1857770031 IBBJZOBHBHVKKO-WDEREUQCSA-N 320.433 4.836 0 1 DJAF CCC=CC[C@H]1C(=O)CC[C@H]1CCCCCCCC(=O)OC 2356718490 XOZWUZWSKNEMSR-IAGOWNOFSA-N 308.462 4.842 0 1 DJAF Fc1ccccc1-c1noc2nc(OCc3ccccc3)ccc12 205206808 XHUVJPWFDGEACO-UHFFFAOYSA-N 320.323 4.608 0 3 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C=C2 14410439 UEGVPAMXTLMAFY-GGPKGHCWSA-N 300.442 4.597 0 1 DJAF biogenic O=C(O)c1ccc(C(=O)Nc2cccc(C3CCCCC3)c2)cc1 26281963 OMMLUVZIRNBCLS-UHFFFAOYSA-N 323.392 4.685 0 1 DJAF CC1(C)CC[C@H](O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]12 29487555 XUVGLDLMWDJMST-MFPFFRNPSA-N 314.469 4.635 0 1 DJAF CN1[C@H](/C=C\c2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1 38149534 IKYXUFYHDWVXST-YZUNTOOVSA-N 321.464 4.676 0 1 DJAF in-vitro C[C@@H](Sc1nc(N)cc(Cc2ccccc2)n1)c1ccccc1 49048150 HLOXLCZLOXTCBJ-CQSZACIVSA-N 321.449 4.503 0 1 DJAF Cc1cc([C@H]2[C@@H](c3ccc(F)cc3)C[C@@H]3CC[C@H]2S3)on1 66102463 LXAGRMZFEDEAAM-XOSAIJSUSA-N 303.402 4.657 0 1 DJAF CCCC[C@H](CC)CNCc1coc(-c2ccc(C)cc2)n1 72101670 YNPCUNGSXRLXSD-INIZCTEOSA-N 300.446 4.956 0 1 DJAF COc1cccc(-c2cc(-c3cc4cc(OC)ccc4[nH]3)no2)c1 95562058 CEDZQYLMQXVREN-UHFFFAOYSA-N 320.348 4.507 0 1 DJAF Cc1cccc(-c2cccc([C@H](CC(=O)O)c3nccs3)c2)c1 221078559 QNGAUUKXTZAGIA-KRWDZBQOSA-N 323.417 4.725 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1CCCF)CC2=O 587466947 QXUBVQZATMTWSZ-ORAYPTAESA-N 320.404 4.599 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CC(C)=C[C@H](C)C1)CC2=O 587482543 OPAGYIULANFPBH-CFZJUORYSA-N 314.425 4.671 0 1 DJAF O=C1C[C@H](C2CCC(F)(F)CC2)Oc2c1ccc1c2CCCC1 587508050 REIPOXBEJKEKFT-QGZVFWFLSA-N 320.379 4.725 0 1 DJAF COc1cccc(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)c1 587932504 YUASBMQXKYGIOK-UHFFFAOYSA-N 308.425 4.654 0 1 DJAF Fc1ccc2sc(-c3nc4cc(Cl)ccc4[nH]3)nc2c1 1772617447 VASRUOOXPNYSFE-UHFFFAOYSA-N 303.749 4.632 0 1 DJAF Cc1nc(-c2ccc3ccccc3c2)sc1-c1c[nH]c(=N)s1 1857745820 FCCLBEKYAWACQN-UHFFFAOYSA-N 323.446 4.808 0 1 DJAF CCC(=O)OCc1c2c(c(OC)c3occ(C)c13)CCC[C@H]2C 2356445761 NFWWUMNKTPTPAU-LLVKDONJSA-N 316.397 4.643 0 1 DJAF CC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1 13555241 QFUQUZHTOIJKGG-UHFFFAOYSA-N 316.448 4.948 0 1 DJAF CCc1c(C(=O)O)ccc2c1C(=O)C[C@H]1C(C)(C)CCC[C@]21C 14619134 MQRWMWZSUNCCDW-OXJNMPFZSA-N 314.425 4.618 0 1 DJAF biogenic C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1 27559837 SUIRCGLIUIROIR-FIHPSEJCSA-N 321.464 4.705 0 1 DJAF CO[C@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCCC=C12 36289443 BBWNGNWLDMFXAW-QTODTUCWSA-N 302.458 4.533 0 1 DJAF CN(C(=O)C1(c2ccccc2)CCCC1)c1ccc(Cl)cc1 49047466 KUYBFDIXOPPAFS-UHFFFAOYSA-N 313.828 4.815 0 1 DJAF CCCCCCc1cc[nH]c1/C=C1\N=C(c2ccc[nH]2)C=C1OC 72139772 JYQNQHBQVBUIAH-UYRXBGFRSA-N 323.440 4.840 0 1 DJAF COc1ccc(-c2cc(-c3cc4ccccc4n3C)no2)cc1 95558258 AJLOXWFTSDYRDD-UHFFFAOYSA-N 304.349 4.509 0 1 DJAF Cc1ccc(N2C(=O)CS[C@@H]2c2cccc3ccccc23)cc1 96915215 FMQFXEZNVQTWAV-HXUWFJFHSA-N 319.429 4.927 0 1 DJAF O=C(Nc1cccc(Oc2cccnc2)c1)c1cccc(Cl)c1 96939152 YYAZKQIEPQZFBI-UHFFFAOYSA-N 324.767 4.780 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1C/C=C(\C)CCCC(C)(C)[C@H](O)/C=C\1C 238747344 PEHOVSYWKFYAKR-NAIXLZJVSA-N 320.473 4.718 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)O)CO 238762227 XZCAMMNTVAQDPZ-YFPPZXJZSA-N 320.473 4.569 0 1 DJAF Cc1cc(C)cc(OCCOc2ccc(-n3cccc3)cc2)c1 473136153 NKDRWKSYARCNMV-UHFFFAOYSA-N 307.393 4.552 0 1 DJAF Fc1cc(C(F)(F)F)c2[nH]c(/C=C\c3ccsc3)nc2c1 587024761 BRTMHDDHUKMXJG-UPHRSURJSA-N 312.291 4.953 0 1 DJAF Cc1c(F)ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc12 587033838 NUAQWWNJYYJMQC-VIFPVBQESA-N 300.402 4.864 0 1 DJAF Cc1cc2nc([C@@H]3SCCc4sccc43)[nH]c2cc1Cl 587037691 WXHFLYCGFPIEIB-CQSZACIVSA-N 320.870 4.965 0 1 DJAF Cc1ccc2[nH]c(-c3cccn3-c3ccc(Cl)cc3C)nc2n1 587066945 VBJSUAWBGDSCCZ-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF O=C1C[C@@H](c2ccc(Cl)s2)Oc2c1ccc1c2CCCC1 587530162 CYNZIRMLRPTJNR-AWEZNQCLSA-N 318.825 4.987 0 1 DJAF COc1ccc(-c2n[nH]c3ncc(-c4ccc(C)cc4)cc23)cc1 1857552985 FHBSNLIIGUDJFO-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF c1csc(CNc2nc(-c3ccoc3)nc3ccccc23)c1 4266174 HJYIIOLLFVDUBA-UHFFFAOYSA-N 307.378 4.563 0 1 DJAF aggregator CC(C)[C@]1(O)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@H]2CC1 14411187 PCQAUMAPHJRSKQ-ACZWYYKOSA-N 304.474 4.515 0 1 DJAF biogenic CC1=CC[C@@]2(O)CC[C@@](C)(O)[C@@H](CCC(C)=CCC1)C2(C)C 14695043 IFPFCKPDFVAGIT-DFQSSKMNSA-N 306.490 4.761 0 1 DJAF biogenic CCc1c(C)[nH]c(=O)c(-c2ccco2)c1Oc1cc(C)cc(C)c1 28818669 MMRZAZBOOKDQNE-UHFFFAOYSA-N 323.392 4.915 0 1 DJAF COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2 28825706 IRXJTICYJMCEDR-MSOLQXFVSA-N 304.389 4.710 0 1 DJAF C/C(=C\CO)[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 34256254 YDGSWMWTXODLJD-JTXWAJLESA-N 306.490 4.715 0 1 DJAF CO[C@H](c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C 40431312 WIRLAQOJZGABAO-QGZVFWFLSA-N 324.251 4.791 0 1 DJAF CC1=N[C@H](C)Cc2c(-c3cccc4ccccc34)ccc(O)c21 64454417 OMIXRGPRFMDONE-CYBMUJFWSA-N 301.389 4.966 0 1 DJAF CNC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1 66099703 NDCNHLIWHOBKGK-BLLLJJGKSA-N 320.263 4.907 0 1 DJAF CCc1cc(OCc2nc3cc(F)cc(F)c3[nH]2)ccc1Cl 587052865 QKZUCJRUKPXVQT-UHFFFAOYSA-N 322.742 4.636 0 1 DJAF CC(C)(C)c1cccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c12 587088985 VNYHYELEGZYOIJ-LLVKDONJSA-N 319.399 4.610 0 1 DJAF Cc1cccc2nc(-c3cc(Br)c(F)cc3F)[nH]c12 587135988 JHWFXDMOYAIPAE-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF O=Cc1ccc(-c2cc(F)ccc2-c2nc3ccccc3[nH]2)cc1 587157588 BKWDVEIACUZTHQ-UHFFFAOYSA-N 316.335 4.849 0 1 DJAF O=NCc1ccc(-c2nc3c(C(F)(F)F)cccc3[nH]2)cc1 587190420 NSDKWDZRUXFVNB-UHFFFAOYSA-N 305.259 4.515 0 1 DJAF CC1=C[C@H](C)C[C@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522675 GFFFXSMSENRSAJ-RISOHXOYSA-N 310.437 4.892 0 1 DJAF CC(=CCO)CC[C@@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@@]12C 2356431134 DGJJIXQYRHCGFI-UWVAXJGDSA-N 320.473 4.569 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)[C@H](O)CCC(C)(C)[C@H]1CC2 2356470271 UVVDBOFXJISVGV-GGPKGHCWSA-N 302.458 4.517 0 1 DJAF c1ccc(CSc2ncccc2-c2nc3ccccc3[nH]2)cc1 203475523 GQBDZINPXZTZDH-UHFFFAOYSA-N 317.417 4.917 0 3 DJAF CN1[C@@H]2CCC[C@@H]1[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)C2 100786285 IYBKEDHHRDRBQJ-PLACYPQZSA-N 319.448 4.526 0 1 DJAF Cc1ccc(CSCCc2nc3ccc(F)c(F)c3[nH]2)cc1 586971571 UURMTYXOOOMIFZ-UHFFFAOYSA-N 318.392 4.625 0 1 DJAF Cc1ccc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2c1C 587028050 KDCBDQGTRVWISX-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF O=C1c2ccccc2-c2cc(-c3ccns3)nc3cccc1c23 587207207 CQJHTUMZNMEJRK-UHFFFAOYSA-N 314.369 4.570 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H]1CCCF)CC2=O 587466946 QXUBVQZATMTWSZ-DJJJIMSYSA-N 320.404 4.599 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)Cc1ccccc1)CC2=O 587490180 RXXABDARCYWZMR-XOBRGWDASA-N 324.420 4.557 0 1 DJAF O=C1C[C@@H](c2ccc3c(c2)C=C3)Oc2c1ccc1c2CCCC1 587526202 RROQPRQGWUPOMG-FQEVSTJZSA-N 302.373 4.756 0 1 DJAF CCc1ccc(-c2[nH]c3cc(F)ccc3c2C(=O)C(F)F)cc1 587633492 DXTWTHARIDAIGO-UHFFFAOYSA-N 317.310 4.984 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(N)cc3)c(CC(=O)O)c2c1 587644028 ZGDDNJBAWLBEEF-GFCCVEGCSA-N 322.408 4.558 0 1 DJAF Fc1c(Cl)cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1F 587961034 PJNRAHUPWOTMFF-QWRGUYRKSA-N 318.754 4.841 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCc1ccc(C)cc12 963241961 OYNWSRNSNSZGCV-JTSKRJEESA-N 305.465 4.841 0 1 DJAF O=C(CCCN1CCCc2ccccc21)c1ccc(Cl)cc1 1772586843 TVONIYHGEFWQIH-UHFFFAOYSA-N 313.828 4.756 0 1 DJAF Cc1ccc(C[n+]2ccc3ccnc4c3c2-c2ccccc2-4)cc1 1772626624 PUOXKDOVAVIOSP-UHFFFAOYSA-N 309.392 4.526 0 1 DJAF Cn1c(-c2ccc(Cl)cc2)cc2cc(CCC(=O)O)ccc21 1857749676 SPEOIBQTTZVEEF-UHFFFAOYSA-N 313.784 4.516 0 1 DJAF O=C(O)c1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1 3830836 PTXVDUBOLUBNDS-UHFFFAOYSA-N 315.781 4.829 0 1 DJAF Cc1cc2c(s1)CN(C)C[C@H]2c1c(Cl)cccc1Cl 40466969 YVHAJKZTWQGJIP-LLVKDONJSA-N 312.265 4.941 0 1 DJAF C[C@H](COc1ccccc1)OC(=S)Nc1ccc(Cl)cc1 40895990 OQUIMCSPCQISJD-GFCCVEGCSA-N 321.829 4.521 0 1 DJAF Clc1ccc2/c(=N\c3ccccc3)c3c([nH]c2c1)CCCC3 49115427 DCFJPBOHDHFDCM-UHFFFAOYSA-N 308.812 4.933 0 1 DJAF Cc1cc(-c2ccc(C(=O)c3ccc(F)c(F)c3)cc2)ccc1O 82157372 DISREDLMMPKZGI-UHFFFAOYSA-N 324.326 4.877 0 1 DJAF CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C(=O)O 103231823 UCAKHMJFSXWWOP-FXAWDEMLSA-N 314.425 4.545 0 1 DJAF CN(CCCCCCCCCCCCN)Cc1ccccc1 103290079 VJOQPOGCKNANNI-UHFFFAOYSA-N 304.522 4.978 0 1 DJAF CCCCC/C=C\C=C\[C@H](O)CCCCCCCC(=O)OC 114372458 WRXGTVUDZZBNPN-GJHUJFKISA-N 310.478 4.944 0 1 DJAF CC(C)CC[C@H]1CC[C@@H](C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 169307340 ISWXOIDKKZRONJ-VYDXJSESSA-N 314.477 4.635 0 1 DJAF CC1=C2CC/C(C)=C/[C@@H](O)C/C(CO)=C\C[C@@H](CC1)C2(C)C 238788880 GCPPQPWPLQETFO-AEFFOTSNSA-N 304.474 4.539 0 1 DJAF CCCc1ccc(OCC)c(-c2cc(N)c(O)c(CCC)c2)c1 473083975 DUZPUNBLJVYZTA-UHFFFAOYSA-N 313.441 4.945 0 1 DJAF Cc1nccc2[nH]c(-c3cc(C(C)C)cc(C(C)C)c3O)nc12 586895981 DUSRIVOBTUZHPL-UHFFFAOYSA-N 309.413 4.886 0 1 DJAF Cc1cc(F)c2[nH]c(Cn3ccc4ccc(Cl)cc43)nc2c1 587081064 QSUTWJYUBULOFH-UHFFFAOYSA-N 313.763 4.667 0 1 DJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2n1 587084375 LBIUVFRLHSWUGF-UHFFFAOYSA-N 321.211 4.624 0 1 DJAF FC(F)(F)[C@@](F)(Cl)c1nc2cc(Cl)c(Cl)cc2[nH]1 587089754 HGRWEHLMZAYOLC-MRVPVSSYSA-N 321.488 4.793 0 1 DJAF CC(C)CC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820675 PYMMDCZFMVTGRL-ZWNOBZJWSA-N 314.242 4.600 0 1 DJAF Oc1ccc2c(c1)[C@H](C1CCC(c3ccccc3)CC1)NCC2 963341948 OYZYABAYNMSNNU-IAYYMHMVSA-N 307.437 4.553 0 1 DJAF Cc1cccc(NCc2cccc(CNc3cccc(C)c3)n2)c1 1772598361 RADZEQUUIBNOJV-UHFFFAOYSA-N 317.436 4.923 0 1 DJAF CCC=C[C@H](O)CC=CC=CCC=CCC=CCCCC(=O)O 2356667873 UDXLGBLAJBYLSZ-IBGZPJMESA-N 318.457 4.964 0 1 DJAF CCN1CC[C@@H]2[C@@H](c3ccc(C)cc3)c3cc(C)ccc3[C@@H]2C1 5851894 AYJJTPLDSZAGGA-ILWGZMRPSA-N 305.465 4.874 0 1 DJAF CNCC[C@@H](Oc1cccc2ccsc12)c1cccc(F)c1 28392360 FWZJVHHPXRZWNP-MRXNPFEDSA-N 315.413 4.770 0 1 DJAF O=C(Nc1cc(-c2ccccc2)ccc1O)OCc1ccccc1 29128261 FENWUBFUYAITMQ-UHFFFAOYSA-N 319.360 4.808 0 1 DJAF COc1cc(Cl)ccc1-c1nc2ccc3c(c2[nH]1)CCCC3 587066791 RUGMCGMQBSSXPT-UHFFFAOYSA-N 312.800 4.771 0 1 DJAF Clc1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1 587081096 RTHFWODPEOOMFN-UHFFFAOYSA-N 316.191 4.873 0 1 DJAF Cc1ccnc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c12 587084034 SEYAHODORLNAKS-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c12 587160748 GAYMFVHFAQAUDZ-CHWSQXEVSA-N 300.764 4.935 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc4ncccc4c3[nH]2)c1 587161886 SIXSJHOAQQFSGQ-HUUCEWRRSA-N 303.340 4.521 0 1 DJAF CC(=O)Oc1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Cl)cc12 587624134 DNSNNHDZSHMZRL-UHFFFAOYSA-N 317.747 4.861 0 1 DJAF CCC[C@H](C)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819016 KOPOSWUSIVEACU-AMJWSMQMSA-N 314.242 4.600 0 1 DJAF CCCCC1=CC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C 2356527251 AISZUPSCUHGRHD-UHFFFAOYSA-N 309.413 4.950 0 1 DJAF CCCCCC(C)(C)OC(=O)C(C(F)(F)F)C(F)(F)F 3188874 MZQMMVCIKSTVTI-UHFFFAOYSA-N 308.262 4.629 0 1 DJAF biogenic CCN(CC)CCc1c[nH]c2ccc(OCc3ccccc3)cc12 13760466 YQRJJFOVHJALDC-UHFFFAOYSA-N 322.452 4.631 0 1 DJAF CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)[C@@H](C)N(C)C 27745811 ZUVMZXPYETWZQU-ZWKOTPCHSA-N 323.480 4.538 0 1 DJAF O=c1c(-c2ccccc2)cc(-c2ccccn2)cn1-c1ccccc1 34041977 OBRUTSCSGNDVDC-UHFFFAOYSA-N 324.383 4.567 0 1 DJAF Cc1cc([C@H](O)CCCCCO)ccc1-c1ccc(F)cc1F 43203212 MLHURYYXRZMSBS-LJQANCHMSA-N 320.379 4.526 0 1 DJAF C[C@@H](CNc1cc(Oc2ccccc2F)ncn1)c1ccccc1 82068394 QEXROUSPGSBELR-AWEZNQCLSA-N 323.371 4.624 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1C[C@H]2Cc3occ(C)c3C[C@@]2(C)[C@H](C)C1 85767669 DDJITDJHDCLHOK-NJDHAHDASA-N 316.441 4.617 0 1 DJAF in-man Cc1cc([C@H]2[C@@H](c3ccc(F)cc3)C[C@H]3CC[C@H]2S3)on1 101388883 LXAGRMZFEDEAAM-MUIFIZLQSA-N 303.402 4.657 0 1 DJAF CC1(C)CCC[C@@]2(C(=O)O)[C@@H]1CC[C@@]1(C)c3occc3CC[C@H]12 238738221 RUGYHESJQKWAQC-PBGAUENZSA-N 316.441 4.791 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4ccnc(Cl)c4[nH]3)c2)cc1 586898413 KTTCGMVEPRGYRM-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF CO/C=C(\C)c1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587107078 NSDCWLHMNXJILK-VAWYXSNFSA-N 315.372 4.762 0 1 DJAF C[C@@H]1Cc2nc3cccc4c3c(c2C[C@H]1C)-c1ccccc1C4=O 587206262 BVPVWQVWSZIQHT-CHWSQXEVSA-N 313.400 4.817 0 1 DJAF CCCC[C@H](CC)[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587489959 QBUQTOFSQCVUGU-UGSOOPFHSA-N 304.430 4.895 0 1 DJAF O=C1C[C@H](c2cc(F)ccc2F)Oc2c1ccc1c2CCCC1 587508580 WLXQFQRQAPQWCC-GOSISDBHSA-N 314.331 4.550 0 1 DJAF COc1cccc(C2(c3nc4cc(C)cc(F)c4[nH]3)CCCC2)c1 587929967 BJMLHBHIXSHNNM-UHFFFAOYSA-N 324.399 4.879 0 1 DJAF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2[C@@H](O)CC(C)=CCC1 2356381023 YICFMSBOTKNMPW-PNYFIKQUSA-N 306.490 4.617 0 1 DJAF CCC[C@@H](/C=C/C(=O)OC(C)(C)C)Sc1ccccc1OC 203472928 HDVRHLYAFMZSOL-FNDVETGQSA-N 322.470 4.854 0 3 DJAF COc1c(C)cnc(/C=C/[C@]2(C)Nc3ccccc3S2)c1C 29550641 BRWDPZFXFRIOSE-QZEKMECESA-N 312.438 4.654 0 1 DJAF CCn1c2c(c3cc(Cl)ccc31)CCC[C@]2(C)CCN(C)C 39202891 RCBLQBHDXUQMCQ-LJQANCHMSA-N 318.892 4.860 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCc1ccoc1 238789726 WOWBZVWYOQOVBM-CGBFIWBNSA-N 302.458 4.982 0 1 DJAF COc1ccc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1 299826129 ZDBRFDOUCKHYHQ-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF Cc1cc2nc(-c3sc(C4CC4)nc3C)[nH]c2cc1Cl 587011656 IYFWHOFNLSDTAR-UHFFFAOYSA-N 303.818 4.834 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2ccc(F)cc2[nH]1 587068022 WLIGWWOYJCPGHD-SNVBAGLBSA-N 304.752 4.804 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C)c2ccccc21 587478519 GJBIGHFRCSQBKG-YEJXKQKISA-N 322.404 4.713 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3cccc(Cl)c3[nH]2)c1 587933215 ZHKMPESBTLHYFY-NSHDSACASA-N 300.789 4.571 0 1 DJAF CCCCCCOc1ccc(C(=O)CC[N@@]2C[C@H]2C)c(Cl)c1 1857616078 QNRWGEATYXBJGY-VLIAUNLRSA-N 323.864 4.576 0 1 DJAF CCCC[C@@H](CCn1cncn1)c1ccc(Cl)cc1Cl 1857748636 GOXNUPICSMRUCO-LBPRGKRZSA-N 312.244 4.949 0 1 DJAF Cc1ccc(OCCCCN[C@H]2CCC[C@@H](C)[C@H]2C)c(C)c1 13153312 JFVXGMCWCRFNIA-QRQLOZEOSA-N 303.490 4.877 0 1 DJAF Cc1cccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)c1 13684394 HMNGAGOWDHFPFL-UHFFFAOYSA-N 312.376 4.509 0 1 DJAF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@H](C)CC(=O)O 75612933 JJGYRVZPUJUFTR-MLZJRGSSSA-N 320.473 4.855 0 1 DJAF CCc1ccc(-c2cc(N[C@H](C)c3ccccc3)ncn2)cc1 82161160 ZVHQYWCSZPMSEK-OAHLLOKOSA-N 303.409 4.879 0 1 DJAF CC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(/C)CCC=C(C)C 238785433 LGLHHRCOQKUINX-RRVJBMAGSA-N 320.429 4.983 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)(C(C)C)O2 587403809 RJIYIRGYMHQDAD-NRFANRHFSA-N 323.436 4.570 0 1 DJAF CC/C=C\CCCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405605 MIYLHRIQPYWDNC-XVWMLYKFSA-N 301.430 4.828 0 1 DJAF CCCC[C@@]1(CCCCC(=O)O)NCCc2cccc(Cl)c21 963392290 ZHVJXZLLADKBOH-SFHVURJKSA-N 323.864 4.516 0 1 DJAF CCOC(=O)c1ccc(Sc2nccc3ccccc23)cc1 1911576097 KNWPIIFVNBABSI-UHFFFAOYSA-N 309.390 4.563 0 1 DJAF CC1=CCC[C@H](C)C(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)[C@H]2CC1 2356522451 HPQXZKOVWDKSKC-XLSPSMHOSA-N 306.490 4.905 0 1 DJAF CC(C)=CCc1c(O)ccc2c1O[C@@H]1c3ccccc3OC[C@H]21 2356708427 PMXAHMLLXXVQJW-OXQOHEQNSA-N 308.377 4.511 0 1 DJAF Clc1ccc(-c2[nH]c3nccnc3c2Cc2ccccc2)cc1 13492972 RIFUFLYTGPSIHT-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF c1ccc(CC[C@@H]2c3ccccc3O[C@@H]2CN2CCCCC2)cc1 40585329 GARPLAIHIRVBJF-IFMALSPDSA-N 321.464 4.650 0 1 DJAF COc1cc2[nH]c(C)c(C3CCCCC3)c(=O)c2cc1Cl 64540559 GWSLCTAUIFWVTR-UHFFFAOYSA-N 305.805 4.546 0 1 DJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@H]2CC[C@H]1C3 101184444 ZZDXRSKJVYHRCE-RKVCGOANSA-N 300.442 4.667 0 1 DJAF CC1=CCC2=C(C)CC[C@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@H]12 238751067 HXCYOOITWWXZRA-XFHUWUJUSA-N 304.474 4.681 0 1 DJAF COc1cc2nc(CSCc3ccsc3)[nH]c2cc1Cl 587024521 BENVJGPMYMQXPP-UHFFFAOYSA-N 324.858 4.720 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](C1CC1)CC3 587206313 CLMCKGIDQJEZKC-ZDUSSCGKSA-N 311.384 4.886 0 1 DJAF CN1C=C(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@@H]21 1857559226 FTZMLZMLUATUBK-VQTJNVASSA-N 305.421 4.925 0 1 DJAF Oc1ccc(-n2c(-c3ccc(F)cc3)nc3ccccc32)cc1 1857583787 ITXLWXBDFHQPAS-UHFFFAOYSA-N 304.324 4.537 0 1 DJAF CCC=CCC=CC=C[C@@H](O)CCCCCCCC(=O)OC 2356618303 MTOOOXVLHAITCG-GOSISDBHSA-N 308.462 4.720 0 1 DJAF CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@@H]3CC[C@H](C)[C@]2(O)CC1=O 15248869 UHLQGMSCOUMZFU-YCHIWFMISA-N 304.474 4.515 0 1 DJAF biogenic O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1ccc(F)cc1 45254540 XJEKZYXNOOALGX-XFFZJAGNSA-N 308.139 4.625 0 1 DJAF CCO[C@@H](c1ccc(Cl)cc1)[C@@H](OC(C)(C)C)n1ccnc1 45358049 HPWALABPTWRDBX-JKSUJKDBSA-N 322.836 4.628 0 1 DJAF CC(/C=C/C(=O)O)=C\[C@@H](C)Oc1cccc(-c2ccccc2)c1 66111824 APAAHQJEIZTBSQ-PIGCJNBQSA-N 308.377 4.708 0 1 DJAF c1ccc(CN(Cc2nc3ccccc3[nH]2)c2ccccc2)cc1 78498328 VNEBSLTZCCDDDP-UHFFFAOYSA-N 313.404 4.770 0 1 DJAF CCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S 95602228 SFVNFEJVNVGLSK-UHFFFAOYSA-N 300.383 4.788 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 253986270 AURFZBICLPNKBZ-COWJDMPJSA-N 318.501 4.595 0 1 DJAF CC(C)[C@](C)(O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586890010 PAVGOUYXOIGMSZ-SFHVURJKSA-N 312.438 4.578 0 1 DJAF Cc1cc(F)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc2c1 587151123 GNEARNFUDSNTPI-GHMZBOCLSA-N 302.299 4.560 0 1 DJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cc3ccccc3cc2[nH]1 587195241 HBSCKVYQWKRWKU-CQSZACIVSA-N 315.420 4.934 0 1 DJAF c1ccc(-c2cn3nc(-c4c[nH]c5ccccc45)sc3n2)cc1 1857590051 IXKDMGXBCJVINC-UHFFFAOYSA-N 316.389 4.606 0 1 DJAF C[C@]1(Cc2ccc(F)cc2)C(=O)Nc2c(Cl)ccc(Cl)c21 61903205 NHOQLFLLTNJHKA-MRXNPFEDSA-N 324.182 4.585 0 3 DJAF COc1ccc([C@H]2Sc3ccccc3-n3cccc3C2=O)cc1 13739839 FNPSYYAODVMBAS-LJQANCHMSA-N 321.401 4.516 0 1 DJAF C[C@H]1[C@H]2Cc3ccc(F)cc3[C@]1(C)CCN2Cc1ccccc1 13742444 GMSWWAYLXZJZCL-IWMITWMQSA-N 309.428 4.550 0 1 DJAF C=CC(=C=C(C)C)[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C 15956825 YWOMHXTZWJXYGH-ZVGUJKQYSA-N 303.342 4.906 0 1 DJAF biogenic Clc1ccc([C@@H](CCn2ccnc2)Oc2ccccc2)cc1 40848060 CTRZCHIMRCQCPV-GOSISDBHSA-N 312.800 4.747 0 1 DJAF CCCCC[C@H](O)c1nnc(Nc2ccccc2Cl)s1 82078275 OXXGCYHTSCOBRE-LBPRGKRZSA-N 311.838 4.549 0 1 DJAF CC(C)=CN1CCn2c(=S)[nH]c3cc(Cl)cc(c32)[C@H]1C 101641697 NIFNGKZDXZYIAL-SNVBAGLBSA-N 307.850 4.653 0 1 DJAF O=C1CCc2cc(Sc3ccc(C(F)(F)F)cc3)ccc2N1 169353098 OOCLGDLXOWHTKP-UHFFFAOYSA-N 323.339 4.741 0 1 DJAF CCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C 238787814 AISZUPSCUHGRHD-PTNGSMBKSA-N 309.413 4.950 0 1 DJAF Cc1ccc2c(ccc3nc(-c4cc(F)c(C)c(F)c4)[nH]c32)n1 587132331 BDYVFHKZOCEWBH-UHFFFAOYSA-N 309.319 4.673 0 1 DJAF Fc1ccccc1CCc1nc2cc(Cl)c(Cl)cc2[nH]1 587149236 IXCIWDFAMXUDJX-UHFFFAOYSA-N 309.171 4.794 0 1 DJAF O=C1C[C@@H](c2cccc(F)c2F)Oc2c1ccc1c2CCCC1 587500388 BIDWSKRJONWSOU-KRWDZBQOSA-N 314.331 4.550 0 1 DJAF Oc1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587960345 ARSVGKYYHHFLNX-UHFFFAOYSA-N 300.361 4.526 0 1 DJAF CC[C@]1(C)C[C@H](O)C(=O)[C@@]2(C)[C@H]3CC[C@]4(C)C=C[C@@]3(CC[C@H]12)C4 2356329560 HETYCMLUZUQZCY-HJIBMGEESA-N 316.485 4.515 0 1 DJAF COc1ccc2c(c1)C1(CCC2)CCN(Cc2ccccc2)CC1 13455541 FXQYMNMASSQJFS-UHFFFAOYSA-N 321.464 4.565 0 1 DJAF CO[C@H](/C(=C\c1ccc(Cl)cc1)n1ccnc1)C(C)(C)C 29057730 GSXSRKAMRCFXRQ-RBFDBLARSA-N 304.821 4.596 0 1 DJAF O=C(OCCC1CCCCC1)c1coc(-c2cccs2)n1 82086420 VKIYTMRXQBYBRM-UHFFFAOYSA-N 305.399 4.530 0 1 DJAF Cc1cccc([C@@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)c1 100834323 QUZUHAATFXSDLK-SJBKTWHCSA-N 321.464 4.726 0 1 DJAF CC(C)C(=O)[C@@H]1[C@H](c2ccc3ccccc3c2)C[C@H]2CC[C@H]1N2C 253849564 CPCMLFACLZPVQB-PLACYPQZSA-N 321.464 4.631 0 1 DJAF CCCCCOc1ccccc1[C@H]1CC(=O)c2ccccc2O1 299857152 CQZJRDNOXXHFJB-HXUWFJFHSA-N 310.393 4.962 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C)cc(F)c3[nH]2)s1 587014034 GLGJEMZYYXDLIU-JTQLQIEISA-N 319.405 4.540 0 1 DJAF FC(F)(F)c1cccc2[nH]c(-c3cc4c(s3)CCC4)nc12 587034192 QSIKQURZKQLJFW-UHFFFAOYSA-N 308.328 4.799 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C(C)(C)C)CC1)O2 587407951 MCSNTRHVTFTASZ-UHFFFAOYSA-N 301.430 4.518 0 1 DJAF Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587503187 FQKVKSNCOUMHOX-OAQYLSRUSA-N 324.395 4.894 0 1 DJAF CC[C@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587533265 PDMICQORNNHWSK-OAQYLSRUSA-N 322.404 4.542 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(C)nc(C)cc2[nH]1 587952461 RLWDXRIDXIONOQ-PEYYIBSZSA-N 301.434 4.621 0 1 DJAF Cc1ccccc1-c1ccc(Cc2nc3cncc(C)c3[nH]2)cc1 587960107 VWEBUXZQECGEEA-UHFFFAOYSA-N 313.404 4.833 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cc(Cl)ncc1F 963233322 TTXDYWAPQGIQLO-KZULUSFZSA-N 318.823 4.620 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCOC)c1ccccc1 963256217 CGCNRCWVHSJYRZ-AVRDEDQJSA-N 323.480 4.623 0 1 DJAF C[C@H]1C[C@]2(NCCc3cccc(Cl)c32)c2ccsc2S1 963389897 DGOCJIMKSSWHBA-QFYYESIMSA-N 321.898 4.675 0 1 DJAF CC1=C2CC[C@H](C)[C@](C)(CC[C@H](C)CC(=O)O)[C@H]2CCC1=O 14615263 QDQZGMMYQOVBSE-DYIBVVGTSA-N 306.446 4.609 0 1 DJAF biogenic Cc1ccccc1-c1nc(Cn2cnc(-c3ccccc3)c2)co1 72183821 KVVJIDFSOBCUNN-UHFFFAOYSA-N 315.376 4.562 0 1 DJAF CC(C)CCN1c2ccccc2[C@]2(CCC(C)C)CCN(C)[C@@H]12 169369163 ZYKGTEZXVRKGSC-SFTDATJTSA-N 314.517 4.888 0 1 DJAF Cc1ccc(/C=C/c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1F 587146279 HESZFIMZEQBMAM-SNAWJCMRSA-N 322.170 4.883 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1coc3ccccc13)CC2=O 587476458 CHTVVISPGXZUPD-IBGZPJMESA-N 322.360 4.797 0 1 DJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587501293 BIMKJCGDLBQAGY-IBGZPJMESA-N 310.368 4.719 0 1 DJAF CC[C@]1(Cc2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587529397 BHAKEFQPPVILDZ-FQEVSTJZSA-N 310.393 4.515 0 1 DJAF O=C(c1ccc(F)cc1)c1c(C(F)F)[nH]c2cc(F)ccc12 587634459 ZRUSXJZPLOZBPY-UHFFFAOYSA-N 307.246 4.615 0 1 DJAF Cc1cc2nc(-c3cc(N)cc4ccccc34)[nH]c2cc1Cl 587252023 QHLWIVYLFGKDRR-UHFFFAOYSA-N 307.784 4.927 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)C[C@@]3(CC[C@H]12)O[C@@H]4CO 2356566385 GEUNSGFFCXHJOE-FDGFBPQASA-N 306.490 4.549 0 1 DJAF CC(=O)Oc1cc2c(cc1C)C(=O)C[C@]1(C)C(C)=CCC[C@]21C 14613876 FOLSTNPYZCSLAZ-WOJBJXKFSA-N 312.409 4.511 0 1 DJAF biogenic CC(C)C(=O)c1nc2cc(Cl)c(Cl)cc2nc1C(C)C 28950943 DTNBCPJSJUOOLM-UHFFFAOYSA-N 311.212 4.899 0 1 DJAF CC(=O)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]12C 238752203 FBXIWRSHMFUUKD-CGBFIWBNSA-N 320.473 4.696 0 1 DJAF CO[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCCC=C12 253694278 BBWNGNWLDMFXAW-NELGOJTGSA-N 302.458 4.533 0 1 DJAF OCc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 299819709 FANPWGUETFAUJV-UHFFFAOYSA-N 316.813 4.699 0 1 DJAF c1ccc2c(c1)CC[C@]21C[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3 586889947 OFAMYVNPSUYPLQ-GCJKJVERSA-N 314.432 4.813 0 1 DJAF Fc1ccc(C2=CCc3nc4cccc5c4c(c3C2)CC5)cc1 587213437 RXSFEQGAOSNRHD-UHFFFAOYSA-N 301.364 4.655 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3ccc(OC)cc3[nH]2)cc1 587565011 TXJXXTOFYOUDBM-UHFFFAOYSA-N 324.424 4.838 0 1 DJAF Cc1ccc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)c(Cl)c1 587632453 CHXYVLRUSXLLPH-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF Oc1cccc2nc([C@H]3CCC[C@@H]3c3cccc(Cl)c3)[nH]c12 1772602711 VBEVIQXWOKKJLT-KGLIPLIRSA-N 312.800 4.973 0 1 DJAF O=C(c1ccc(-c2cccc(F)c2)o1)N1CCCc2ccccc21 1857631201 PCMHAZZBKQTRPN-UHFFFAOYSA-N 321.351 4.679 0 1 DJAF CC1(C)CCC[C@H]2[C@]3(C)CC[C@]4(C)CCC[C@H]4[C@H]3C[C@@H](O)[C@@]21O 1857772014 IPLSFHDXBDVJMV-OROBAWOBSA-N 320.517 4.531 0 1 DJAF CCCCCC=Cc1c(O)cc(CC=C(C)C)c(O)c1CO 2356417536 DLFLMSMGNSXYFJ-UHFFFAOYSA-N 304.430 4.692 0 1 DJAF CC1=CC=C(C(C)(C)O)CC=C(C)[C@H](O)CCC(C)=CCC1 2356853848 RJQFGKWBZKJIGE-LJQANCHMSA-N 304.474 4.848 0 1 DJAF Cc1cccc(C[C@@](C)(Oc2ccc(C(C)C)cc2)C(=O)O)c1 13604780 GHNGJEZWFPKLSF-HXUWFJFHSA-N 312.409 4.583 0 1 DJAF O=C1N[C@H](c2ccccc2)c2c(ccc3oc4ccccc4c23)O1 72172074 OBBXDTKPDPRMGE-LJQANCHMSA-N 315.328 4.777 0 1 DJAF C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12 238743552 RYZMXJAWCKWVRC-NXHKRRBXSA-N 308.506 4.556 0 1 DJAF Cc1cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2cc1F 587085962 QHZTWXIDYDEPOB-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF Fc1ccc([C@@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587212351 GOSLNACDQYMKEN-OAHLLOKOSA-N 303.380 4.745 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3c(c1)CCC3)CC2=O 587479539 INFLLVXAXGVGGP-HXUWFJFHSA-N 322.404 4.540 0 1 DJAF Cc1cc(Cl)cc2c(CC(=O)O)c(-c3ccc(F)cc3)[nH]c12 587624880 VYZMSTISRBENJT-UHFFFAOYSA-N 317.747 4.563 0 1 DJAF CO[C@H](C)c1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2N)cc1 587631868 YAPRNFIBQAKHIR-SECBINFHSA-N 318.779 4.917 0 1 DJAF CC/C(C)=C(/N)C[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962664001 FKWXQNXIKUMBDY-QEQIRTOISA-N 320.480 4.747 0 1 DJAF Cc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1 13437699 GEJOEKACKSAZDT-UHFFFAOYSA-N 301.405 4.935 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C=C2 14410436 UEGVPAMXTLMAFY-HBFSDRIKSA-N 300.442 4.597 0 1 DJAF biogenic Cc1c2c(cc3occc13)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2 14883782 MAZMVBKGDXFTOE-IHPCNDPISA-N 312.409 4.836 0 1 DJAF biogenic C=C[C@]1(C)CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@]2(C)O1 15168605 ZDNBQBRCMOVBQP-JSQCUCEHSA-N 306.490 4.714 0 1 DJAF biogenic C/C(=C\CO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 34996995 HSJZBWSHLZFUSH-ZPJQLTTDSA-N 320.473 4.569 0 1 DJAF CC(C)c1ccc(Cn2cc(/C=C/C(=O)O)c3ccccc32)cc1 84615282 JIBCYWABMQLUMR-VAWYXSNFSA-N 319.404 4.911 0 1 DJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(Cl)cc(F)c3[nH]2)cc1 586894268 ZMIHYDBIYINHLM-MGPLVRAMSA-N 318.779 4.501 0 1 DJAF CCC(C)(C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992155 PFAUQRDHZVUSPS-UHFFFAOYSA-N 317.388 4.839 0 1 DJAF Cc1ccc(C)c2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc12 587068341 RPIIXRULTKNRMH-UHFFFAOYSA-N 322.799 4.890 0 1 DJAF Clc1ccc2ccn(Cc3nc4cccc(Cl)c4[nH]3)c2c1 587079894 IKWUNPQHOYBBRS-UHFFFAOYSA-N 316.191 4.873 0 1 DJAF Cc1c(Cl)ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c12 587148067 FIQUZWACHHOLPQ-XVNBXDOJSA-N 304.727 4.973 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 34046020 AURFZBICLPNKBZ-VOVZHTNUSA-N 318.501 4.595 0 3 DJAF CCn1c(NC(=O)Nc2cc(C)ccc2C)cc2sccc21 5146290 WZLPOSVXBGCPFI-UHFFFAOYSA-N 313.426 4.984 0 1 DJAF Fc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1 8536628 AZBHFSLUTGHEPH-UHFFFAOYSA-N 315.351 4.945 0 1 DJAF CSc1ccc(Cl)c(NC(=N)N(C)c2cccc(F)c2)c1 13442568 AMJCMQWRBDNERK-UHFFFAOYSA-N 323.824 4.684 0 1 DJAF O=C1Nc2ccc(Cl)cc2C1(c1ccccc1)c1ccccc1 29547973 VQHXBFBHQYVDIB-UHFFFAOYSA-N 319.791 4.627 0 1 DJAF C=Cc1ccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)cc1 49783942 GUBGWFHGNFMNFP-UHFFFAOYSA-N 314.388 4.831 0 1 DJAF in-vivo O=C(O)c1ccccc1Nc1cccc(Oc2ccccc2)c1 62260233 ACFBDJYMPSIKOW-UHFFFAOYSA-N 305.333 4.921 0 1 DJAF COc1cc2cc3c1oc1ccc(cc13)CC[C@@H](O)CCCC2 70455431 XUJZVQWJIFWHHY-HNNXBMFYSA-N 310.393 4.615 0 1 DJAF biogenic,in-vitro Fc1cccc(Oc2cncc(NC3CCCCCC3)n2)c1 82068646 YSEWIIMXGJODFM-UHFFFAOYSA-N 301.365 4.543 0 1 DJAF CCCCCNc1ncnc2c1nc(C(C)C)n2C[C@@H](C)CC 82186818 BSXYRZKWSMSTBX-AWEZNQCLSA-N 317.481 4.598 0 1 DJAF C[C@@H]1CCC2=C(/C=C\C=C/[C@@]1(C)CCc1ccoc1)C(=O)OC2 95911352 YOTWCVLUMOQAFC-PBUVJCFNSA-N 312.409 4.614 0 1 DJAF biogenic,in-vitro CO[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 253694282 BBWNGNWLDMFXAW-SJKBCMPFSA-N 302.458 4.533 0 1 DJAF Clc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c(Cl)n1 586882743 AUZLULHMDDXTBW-KUEQOTSFSA-N 322.239 4.733 0 1 DJAF Cc1oc(-c2ccccc2)nc1C(=O)c1coc2ccccc12 587280822 ZTJRPBOQRNBDTI-UHFFFAOYSA-N 303.317 4.627 0 1 DJAF CC(C)=CCC/C(C)=C\COC(=O)/C=C/c1ccc(O)cc1 1857760650 YFASDGOQOINOOM-SVJYBPAOSA-N 300.398 4.641 0 1 DJAF CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=N 1857762996 KAOXCMKKLJBXRH-INIZCTEOSA-N 311.816 4.605 0 1 DJAF C[C@@H]1C[C@H](C(=O)Nc2nc3ccccc3s2)CC(C)(C)C1 1857766005 IOQFLVZDQRVGFW-NEPJUHHUSA-N 302.443 4.697 0 1 DJAF CCCCCNc1nc2ccccc2n1CCc1ccccc1 13539112 ODIUYXBKYJMFSR-UHFFFAOYSA-N 307.441 4.881 0 1 DJAF C[C@H](O)CCCCCCCCCCCc1cc(O)cc(O)c1 14772266 KDTHNOHAEDIGGT-INIZCTEOSA-N 308.462 4.922 0 1 DJAF biogenic CC(=O)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 27319899 FNXZGMYVVGNQMI-BQJUDKOJSA-N 310.437 4.564 0 1 DJAF CN1CCCC[C@@H](c2ccccc2)c2[nH]c3ccccc3c2CC1 28567475 DVRFGSUDPKIMDT-SFHVURJKSA-N 318.464 4.958 0 1 DJAF Cc1cccc(N(C)Cc2coc(-c3ccccc3Cl)n2)c1 72102705 SFJCWSRUVQCXEK-UHFFFAOYSA-N 312.800 4.940 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@@H]1[C@@](C)(CO)CCC[C@@]21C 138778925 ZGQGBEGMJCXLOB-RLLQIKCJSA-N 302.458 4.518 0 1 DJAF COc1cc2nc(C)c(-c3ccc(C)cc3)c(O)c2cc1Cl 299820981 IECVLKCTYWYRFR-UHFFFAOYSA-N 313.784 4.886 0 1 DJAF Cc1c(F)ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12 587021490 KLIBQNMVGPGSEY-UHFFFAOYSA-N 323.396 4.725 0 1 DJAF c1ccc2c(c1)ncc1nc(CSCc3ccsc3)[nH]c12 587025699 MSKSMISYVFOOOO-UHFFFAOYSA-N 311.435 4.606 0 1 DJAF CC(=O)c1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c1 587074315 RYZICECBEICOBX-UHFFFAOYSA-N 324.811 4.693 0 1 DJAF Cc1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nc3C)[nH]c2c1 587076276 UEWDULVYMOHRID-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF Cc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2cc1F 587149758 AUMNMPKLGGLCGK-MNOVXSKESA-N 302.299 4.560 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)c(C)cc(C)c1C)O2 587406823 VWQLMUSXFRAVBK-GOSISDBHSA-N 309.409 4.517 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H]1CCC)CC2=O 587484439 RZOTZWYROAOYHC-YJYMSZOUSA-N 302.414 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)Cc1ccccc1)CC2=O 587490176 RXXABDARCYWZMR-VLIAUNLRSA-N 324.420 4.557 0 1 DJAF CC[C@@H](C(=O)n1nc2cc1Oc1ccc(F)cc1-2)c1ccccc1 587874186 WNPAVSDHWPANDG-CQSZACIVSA-N 322.339 4.629 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(C(C)=O)cc2[nH]1 587952284 OAVJCCFXTJLSTQ-MRAWALMUSA-N 314.429 4.812 0 1 DJAF CC1(C)C=Cc2c(ccc3c2OCc2c-3oc3cc(O)ccc23)O1 1772656628 MKDQDJLCMZZFSP-UHFFFAOYSA-N 320.344 4.882 0 1 DJAF c1cc([C@@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)cs1 1857595444 KANYIZHCPPRBJB-AOIWGVFYSA-N 311.450 4.871 0 1 DJAF CC1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@]12CO 2356388618 LHDOFIYEALRHPZ-TTYHFUOFSA-N 302.458 4.983 0 1 DJAF CC[C@]1(C=C(C)C=Cc2ccccc2)OC(=O)[C@H](C)[C@@H]2[C@H](C)[C@H]21 2356753937 QMYSZGIYXFGVDV-UDKQVLDHSA-N 310.437 4.870 0 1 DJAF N=C(Nc1cccc2c1CCCC2)Nc1cccc2c1CCCC2 13733802 KJOYRIVJBJOCQR-UHFFFAOYSA-N 319.452 4.903 0 1 DJAF Nc1c2c(nc3ccccc13)C[C@@H]1C=C(c3ccccc3)C[C@H]2C1 26970923 BJVZCRJSOVHVNN-RHSMWYFYSA-N 312.416 4.950 0 1 DJAF FC(F)(F)COc1sc2ccccc2c1-c1cccnc1 28816759 IVXAWNPYBPUHLO-UHFFFAOYSA-N 309.312 4.904 0 1 DJAF CC(C)CC[C@@H]1CC[C@H](C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 169307342 ISWXOIDKKZRONJ-UXLLHSPISA-N 314.477 4.635 0 1 DJAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@](C)(CCO)CC[C@H]12 238755145 JVLOQPOJKYSOJJ-HNULKUCHSA-N 308.506 4.939 0 1 DJAF CC(=O)c1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1 587024205 YJDMPWQGISWVCC-UHFFFAOYSA-N 319.389 4.556 0 1 DJAF C[C@@]1([C@H]2C[C@H]3C=C[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521256 BMIBFCHDGVUKMY-CIZKLCFGSA-N 308.421 4.502 0 1 DJAF CO[C@@H](C)c1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2N)cc1 587630756 CHTAQLWYCDZLNU-VIFPVBQESA-N 318.779 4.917 0 1 DJAF O=C(c1ccc(F)cc1)c1c(C(F)F)[nH]c2cccc(F)c12 587633376 AJWOXCLBRKKFRU-UHFFFAOYSA-N 307.246 4.615 0 1 DJAF CC(=CC(=O)O)C[C@H](O)[C@@]1(C)[C@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356304779 AYRMPPMTOCHJTL-HDHSKVTNSA-N 320.473 4.567 0 1 DJAF CCCCCC=CC[C@H](O)C=CC=CC=C[C@H]1CCCC(=O)O1 2356312497 CQEASLKHOXPRHQ-OALUTQOASA-N 318.457 4.638 0 1 DJAF CC(C)c1c(O)ccc2c1C=C[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 2356757147 UGFFVYQRVJCGSQ-VDGAXYAQSA-N 314.425 4.691 0 1 DJAF O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1ccccc1 13535884 HSOCWLKMVJTAGZ-UHFFFAOYSA-N 321.767 4.622 0 1 DJAF Cc1cccc(-c2nc(CN[C@H](C)CCCC(C)C)co2)c1 72103826 KIPCMUUFADHWDN-MRXNPFEDSA-N 300.446 4.954 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2ccc3c(c2[nH]1)CCCC3 587012049 LYYKNXRIIPQRBB-UHFFFAOYSA-N 309.438 4.751 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cnc4ccccc4c3[nH]2)c1F 587149745 AOXHHLKOAVGGHO-QWHCGFSZSA-N 321.330 4.660 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1C[C@H]3CC[C@@H]1C3)CC2=O 587491744 YUTVVPRYMUHJBQ-UHLLFVAZSA-N 314.425 4.505 0 1 DJAF CCC(C)(C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817223 ALTBKHZSFPESCL-OTYXRUKQSA-N 314.242 4.600 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cnc3ccccc3c2[nH]1 587955947 WZEFAIYCKFIRPV-UHFFFAOYSA-N 301.393 4.745 0 1 DJAF Cc1cc2c(cc1O)[C@@H](COC(=O)C(C)C)CC[C@@H]2C(C)C 2356542363 PQXRLWDKNRFMOK-HUUCEWRRSA-N 304.430 4.517 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC[C@](C)(O)C=C[C@H](C(C)C)CC1 2356582817 YAVOSCLYGFQIKY-AQNXPRMDSA-N 306.490 4.783 0 1 DJAF CCCCOC(=O)CC=CC[C@@H]1CC2=C[C@@H](CC)CC[C@H]2CO1 2356789092 CWOBRIOEGBYNCW-JENIJYKNSA-N 320.473 4.818 0 1 DJAF COc1ccccc1O[P@](C)(=O)Nc1c(C)cccc1C 326158 HGBIHQXJLCLKRM-NRFANRHFSA-N 305.314 4.626 0 1 DJAF CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1 5978531 DBOVDKXHIQFVIQ-AQNXPRMDSA-N 307.437 4.984 0 1 DJAF C[C@]12CCCC[C@H]1C[C@](O)(C#Cc1ccccc1Cl)CC2 6200083 LTOVIKQQHXWDIZ-UHOSZYNNSA-N 302.845 4.803 0 1 DJAF biogenic c1ccc2c(NCCCCCCN3CCCCC3)ccnc2c1 13472664 VREKMFZBCCQMDZ-UHFFFAOYSA-N 311.473 4.693 0 1 DJAF Cc1c(O)c2ccccc2c2c1sc(Nc1ccccc1)[n+]2C 27727760 NHPSDKUWKAQZBT-UHFFFAOYSA-O 321.425 4.637 0 1 DJAF C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@H]2CCN(C)C[C@H]12 73159341 UEAKXCHESFVOJA-HOSYDEDBSA-N 323.267 4.702 0 1 DJAF C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 238758662 RYZMXJAWCKWVRC-GRLGQGAKSA-N 308.506 4.556 0 1 DJAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586893450 XUKDYUUYCYLKEC-QRWLVFNGSA-N 304.393 4.698 0 1 DJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(O)ccc2[nH]1 587066913 UKBTUOPCJAHWNT-UHFFFAOYSA-N 323.783 4.688 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)ccc1C)CC2=O 587490154 RXKKCFQHDKBHQP-OAQYLSRUSA-N 324.420 4.842 0 1 DJAF Cc1cccc(Cl)c1NC(=O)c1c(C)[nH]c2cc(F)ccc12 587633055 PPRBUTVIMNACMT-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF CCc1c(-c2c[nH]c(C(=O)O)c2)[nH]c2ccc([C@@H](C)CC)cc12 587643455 FOMMZQQMVWPMDK-NSHDSACASA-N 310.397 4.937 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2ccnc(Br)c2[nH]1 587968506 RGPJLOGZMGNMBR-LUAWRHEFSA-N 320.234 4.870 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2cc(F)cc(C(=O)O)c2[nH]1 587968752 SPLHXUCHKBQSBH-XFFZJAGNSA-N 302.349 4.550 0 1 DJAF CC(C)=CCCC(C)=CCOc1cc(O)cc2oc(=O)ccc12 2356488019 WLGKAJXVMRUMDU-UHFFFAOYSA-N 314.381 4.570 0 1 DJAF CC1=CC[C@@]2(O)CC[C@](C)(O)[C@@H](CCC(C)=CCC1)C2(C)C 14695047 IFPFCKPDFVAGIT-YSIASYRMSA-N 306.490 4.761 0 1 DJAF biogenic CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 19943718 XMRPGKVKISIQBV-WAUKZCKNSA-N 316.485 4.803 0 1 DJAF c1ccc([C@@H]2CCCN3CCc4c([nH]c5ccccc45)[C@H]23)cc1 28567404 KRAYBRNWGRIQNM-KKSFZXQISA-N 302.421 4.645 0 1 DJAF O=C(O)c1ccccc1Nc1ccc(Oc2ccccc2)cc1 62260217 SPZJQACMPZBQLP-UHFFFAOYSA-N 305.333 4.921 0 1 DJAF c1ccc(COc2ncccc2C2SCCCS2)cc1 73258152 ODTYYVUQMLVQBK-UHFFFAOYSA-N 303.452 4.529 0 1 DJAF Clc1ccccc1Oc1cc(NC2CCCCC2)ncn1 82067594 RZPUBKHXGXNJMQ-UHFFFAOYSA-N 303.793 4.667 0 1 DJAF COc1ccc(Cl)cc1C(=S)Nc1cccc(Cl)c1 84741768 GYIQRRFNCLXWHX-UHFFFAOYSA-N 312.221 4.790 0 1 DJAF CCN(CC)c1ccc(CCC[C@H]2C(=O)Nc3ccccc32)cc1 145078721 MPMUTHJJXAQIOH-LJQANCHMSA-N 322.452 4.591 0 1 DJAF O=C(Nc1cccc2c1CCC2)N[C@H]1CC[C@@H](c2ccccc2)C1 169704980 KNGIMRWQSYAXPJ-MSOLQXFVSA-N 320.436 4.633 0 1 DJAF Oc1ccc2scc(-c3nc4ccc(Cl)cc4[nH]3)c2c1 587032698 NBWAELUKYHEDIS-UHFFFAOYSA-N 300.770 4.804 0 1 DJAF Cc1ccc([C@]2(C3CCC3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587403930 AQHYSUVSLZSXKY-OAQYLSRUSA-N 321.420 4.546 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H]1C(C)(C)C)CC2=O 587481503 MOWFQWGHFHSVQQ-APWZRJJASA-N 302.414 4.505 0 1 DJAF CC[C@@H]1CCCCN1C(=O)c1c(C)[nH]c2c(C)cc(Cl)cc12 587625941 ADFRCTTXTVGMPJ-CQSZACIVSA-N 318.848 4.843 0 1 DJAF COc1c(Cl)cc2c(c1Cl)O[C@H](c1ccccc1)CC2=O 2356351488 YNAMNHGXAJHUGO-ZDUSSCGKSA-N 323.175 4.709 0 1 DJAF CCCCCC=CC=CC=C[C@H]1OC(=O)CCCC=CC[C@@H]1O 2356391554 RZTWPOHZVRQFRZ-RBUKOAKNSA-N 318.457 4.638 0 1 DJAF CC(=CCO)CC[C@]1(O)[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]21C 2356490111 XFADQGUJWIMYJI-LFGUQSLTSA-N 308.506 4.699 0 1 DJAF COc1ccc2c(c1)OC[C@H]1Oc3ccc4ccccc4c3C=C21 2356815640 CTYPOHVOJGGAEY-OAQYLSRUSA-N 316.356 4.542 0 1 DJAF Oc1cccc(Nc2cc3[nH]c(-c4ccccc4)cc3cn2)c1 74372947 NLPSSFWCYWUBOR-UHFFFAOYSA-N 301.349 4.679 0 3 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1730521 XMRPGKVKISIQBV-BQMPSXOHSA-N 316.485 4.803 0 1 DJAF CCN1[C@H](c2ccccc2)[C@@H](C)C(=O)[C@@H](C)[C@@H]1c1ccccc1 13468435 SFCJAXKHIYXCGG-OBMJPTGESA-N 307.437 4.646 0 1 DJAF Cc1cn2cccc(OCc3c(Cl)cccc3Cl)c2n1 13778231 AVHIPWAYBTVFDM-UHFFFAOYSA-N 307.180 4.529 0 1 DJAF CCO[C@@H]1C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 15148990 NWLZCHIBFZGZTL-HMXCVIKNSA-N 324.468 4.670 0 1 DJAF biogenic Clc1ccc([C@H]2SC3(CCNCC3)c3ccccc32)cc1 27872052 LBYBALOVMJPDIW-QGZVFWFLSA-N 315.869 4.755 0 1 DJAF c1ccc(Oc2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1 49780073 FBBDGOQUXVYZTF-LJQANCHMSA-N 315.372 4.997 0 1 DJAF Cc1n[nH]c2c1[C@H](c1ccsc1)C1=C(O)CC(C)(C)CC1=N2 101637696 DZSQKZCGLAQVDE-AWEZNQCLSA-N 313.426 4.630 0 1 DJAF Oc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c(=S)n1 103212757 APDIRNHPYQFCAJ-UHFFFAOYSA-N 314.797 4.832 0 1 DJAF CSc1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1 586897736 IOGOIZWJLFUSTK-UHFFFAOYSA-N 310.422 4.536 0 1 DJAF CC(C)(C)c1cccc2[nH]c(-c3ccc(Br)o3)nc12 587006125 CZQDWWVFDULQTK-UHFFFAOYSA-N 319.202 4.883 0 1 DJAF COc1c(F)ccc(F)c1-c1nc2cc3ccccc3cc2[nH]1 587133418 WCIMFWVGWSBCGM-UHFFFAOYSA-N 310.303 4.670 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(CC)s1)CC2=O 587492186 BHLWSSLNBWUSFQ-MRXNPFEDSA-N 316.422 4.675 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CCC[C@@H]1C2 2356468605 JRLAQPPIOLHSLM-BDEJMISXSA-N 304.430 4.827 0 1 DJAF CC=C(C)C(=O)OC[C@H]1CC[C@@H](C(C)C)c2cc(C)c(O)cc21 2356518598 VWGRLMRANJKGMI-CVEARBPZSA-N 316.441 4.827 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCCC(C)=CC=C2C(=O)O[C@H](O)[C@@H]21 2356816511 DBZOIKKTKWYPKT-YTXYEVPYSA-N 318.457 4.533 0 1 DJAF CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C)[C@H]1COC(=O)c1ccco1 179371 ACKMFAJLWKKSKH-MWDXBVQZSA-N 302.414 4.867 0 1 DJAF c1ccc([C@H]2C[C@H](N(C3CC3)C3CC3)Cc3ccccc32)cc1 13832629 DNPCTTJNHXANCI-IFMALSPDSA-N 303.449 4.760 0 1 DJAF CC(C)[C@]1(O)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1 14411180 PCQAUMAPHJRSKQ-YAJHFMINSA-N 304.474 4.515 0 1 DJAF biogenic C[C@H](Cc1ccc(O)cc1)CN1CCC(Cc2ccccc2)CC1 26261830 YYBDAEQAUAHLFC-GOSISDBHSA-N 323.480 4.526 0 1 DJAF CN[C@@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21 29325202 NDGVHAIWRUCUAO-WMLDXEAASA-N 305.343 4.892 0 1 DJAF C[C@@H](CC(=O)O)CC(=O)c1ccc(Sc2ccccc2)cc1 169320112 BEGXNYDLAPCBGR-CYBMUJFWSA-N 314.406 4.521 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CC=C(C)CC1)CC2=O 587489567 PFVDBRVXTURYDK-XOBRGWDASA-N 314.425 4.815 0 1 DJAF COC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587630836 QUVHABUBMUBERI-UHFFFAOYSA-N 321.710 4.553 0 1 DJAF Clc1nccc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587958427 BOKCJSZUNQTXPF-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF C[C@@H](NCc1cc2c(O)cccc2[nH]1)c1cccc2ccccc12 653699622 RQSQMALIKLFWRG-CQSZACIVSA-N 316.404 4.878 0 1 DJAF O=C(CCCCCc1ccccc1)c1nc2ncccc2s1 653773262 SPVOMRWFAIYBLV-UHFFFAOYSA-N 310.422 4.677 0 1 DJAF CCC=CC[C@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC 2356718489 XOZWUZWSKNEMSR-DLBZAZTESA-N 308.462 4.842 0 1 DJAF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]32)C1 2356748666 OZUIPNMWFGWFOM-JYLNUJPASA-N 304.474 4.613 0 1 DJAF CCCCC[C@@H](N=O)c1ccc(OCCCc2cnc[nH]2)cc1 169716515 BPMCQKYRBFYLDU-GOSISDBHSA-N 315.417 4.809 0 1 DJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Cl)cccc3[nH]2)n1 587081281 ZBZQVWGRJLKUOP-MRVPVSSYSA-N 309.200 4.704 0 1 DJAF CC/C=C(/C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819329 LTHJFKCPORGEQI-SQADGNPSSA-N 312.226 4.520 0 1 DJAF Cc1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2n1 587950106 PKMPMMVDPZLWEB-UHFFFAOYSA-N 315.376 4.649 0 1 DJAF O=C(NC1CCCCC1)c1cc2c(s1)-c1ccsc1CC2 9777176 OKNZUAKWCQMZIF-UHFFFAOYSA-N 317.479 4.638 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(CO)[C@@H]1C=C2 13301973 NVXMKMSYGAERCC-UFYCRDLUSA-N 300.442 4.599 0 1 DJAF biogenic Cc1cccc(-c2nc3ncccn3c2NC2CCC(C)CC2)c1 21631323 MGJOPKJNHIPKCF-UHFFFAOYSA-N 320.440 4.695 0 1 DJAF CCNc1ccc(-c2nnsc2-c2ccc(NCC)cc2)cc1 27518878 MCXXHZONICMTML-UHFFFAOYSA-N 324.453 4.736 0 1 DJAF CCCCn1nc(-c2ccc(C(=O)OCC)cc2)c2ccccc21 29062024 OTMKFSGYISVWFX-UHFFFAOYSA-N 322.408 4.680 0 1 DJAF CC(C)=CC/C=C(/C)[C@H]1CC[C@@H]2CCC=C3CO[C@H](O)[C@@H]3[C@@H]12 34422345 CHAVWXSUVDIUSK-IMZDSIPASA-N 302.458 4.616 0 1 DJAF Cc1csc(CNc2ncnc3ccc(-c4ccco4)cc23)c1 36380635 UKOQDKXFBQABJY-UHFFFAOYSA-N 321.405 4.872 0 1 DJAF COc1ccc2c(c1)sc1c(Nc3cccc(C)c3)ncnc12 95594173 NFVRYCKGJUBRTG-UHFFFAOYSA-N 321.405 4.905 0 1 DJAF COc1ccc([C@H]2[C@@H](c3ccc(C)cc3)C[C@H]3CC[C@H]2N3C)cc1 101065885 ZCJYSKHDYKCJTO-NMIHRBCNSA-N 321.464 4.738 0 1 DJAF COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@@H]1C2 101094810 IRXJTICYJMCEDR-QZTJIDSGSA-N 304.389 4.710 0 1 DJAF CC(C)(C)C[C@@H](N=O)c1ccc(OCCCc2cnc[nH]2)cc1 169716527 QYZLVZHGNLQEBH-QGZVFWFLSA-N 315.417 4.665 0 1 DJAF Oc1c(-c2nc3cc(Cl)c(F)cc3[nH]2)ccc2c1CCCC2 586898591 PSNNGNURYJDFKK-UHFFFAOYSA-N 316.763 4.607 0 1 DJAF C[C@H](c1cnc2cccc3c2c1CC3)c1cn(C)c2ccccc12 587210735 FWDJSTLNOKJRNL-CQSZACIVSA-N 312.416 4.977 0 1 DJAF O=C1C[C@@]2(CCc3ccc(F)cc32)Oc2c1ccc1c2CCCC1 587507449 MSCZSMDRZCREBI-OAQYLSRUSA-N 322.379 4.511 0 1 DJAF CCc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)o1 587529438 CFUHYSQRUVSBMS-HXUWFJFHSA-N 310.393 4.601 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(OC)c(C)cc2[nH]1 587952565 TXOVLEMFZKHJEX-IFIJOSMWSA-N 316.445 4.926 0 1 DJAF Cc1cc2c(cc1F)[C@H](CCc1cc(F)cc(Cl)c1)NCC2 962301942 SNSSDKROEXOJCA-SFHVURJKSA-N 321.798 4.746 0 1 DJAF CC(=CC(=O)O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356523155 IYXKFHZDYXAAFO-GIYDNNGJSA-N 322.489 4.791 0 1 DJAF CC=CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@@H](C)C[C@@H]1C 2356594803 IWYMSCITVORDAJ-XYJFISCASA-N 308.462 4.840 0 1 DJAF CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)O)cc1 14505047 YVUIEZRRBFTENR-USJAFLQSSA-N 300.398 4.856 0 1 DJAF CC[C@H](c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 22941599 SJIMHAZVVWCGGD-QYZOEREBSA-N 314.860 4.565 0 1 DJAF C[C@H]1C[C@H]2CC(C)(C)C=C3CC[C@H]4[C@H]([C@@H]32)[C@@H]1CC[C@]4(C)NC=O 96888331 NYKQFGWZCBGFEZ-LKYYDDCCSA-N 315.501 4.556 0 1 DJAF Oc1ccc(Cl)cc1CCc1c(Cl)ccc(O)c1Cl 238788706 XBQOZUIRASVRAB-UHFFFAOYSA-N 317.599 4.843 0 1 DJAF O=C(c1cc(F)ccc1C(F)(F)F)c1coc2ccccc12 404279085 MYFWKWIUEJAPSJ-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF Cc1ccc([C@H](C)[C@H](O)c2nc3cc(Cl)cc(F)c3[nH]2)cc1 586894269 ZMIHYDBIYINHLM-QFYYESIMSA-N 318.779 4.501 0 1 DJAF Cc1[nH]c2cccc(F)c2c1Cc1ccc(OC(F)F)cc1 587633549 GPCWUSLYFVLMDW-UHFFFAOYSA-N 305.299 4.808 0 1 DJAF Cc1ccc2sc(N[C@H](C)c3cccc(Cl)c3)nc2n1 1772579975 ZXYXZVZDHCLMDC-SNVBAGLBSA-N 303.818 4.826 0 1 DJAF C[C@H]1CC[C@@]2(O)[C@@H](CCCC2(C)C)[C@]1(C)Cc1ccc(O)cc1 1857638177 YXLXSLZZCNDAPX-GDVKCFTOSA-N 316.485 4.928 0 1 DJAF COc1cc(Cc2ccccc2)cc(NC(=O)c2ccccc2)c1 1857773177 DOTNJEUDBUHSRB-UHFFFAOYSA-N 317.388 4.538 0 1 DJAF CC=C(C)C(=O)OCC1=C[C@H](O)[C@@H]([C@@H](C)CCC=C(C)C)CC1 2356545357 RHEHVLIPKYPSSK-UHOSZYNNSA-N 320.473 4.576 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC=C(CO)[C@@H]2CCc1ccoc1 15168006 SLOWYSAJLSLLBS-CMKODMSKSA-N 302.458 4.983 0 1 DJAF biogenic COc1ccc2c(c1)[nH]c1cccc(CNCc3ccccc3)c12 103255941 LPYACEILBZFXJH-UHFFFAOYSA-N 316.404 4.620 0 1 DJAF Fc1cc2[nH]c(-c3ccoc3C3CC3)nc2cc1Br 586901537 MPEACYGWWWUVPT-UHFFFAOYSA-N 321.149 4.602 0 1 DJAF Fc1ccc(-c2csc(CCc3ccccc3)n2)cc1F 587922190 LMIOJSRFYMHOER-UHFFFAOYSA-N 301.361 4.874 0 1 DJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(C)cc(C)c2[nH]1 587926601 JOXOWLYRCFSAPI-HNNXBMFYSA-N 324.424 4.739 0 1 DJAF c1ccc2c(c1)Sc1ccccc1N2CC12CCN(CC1)CC2 1685 FXKSIMKLXMWGEF-UHFFFAOYSA-N 322.477 4.775 0 1 DJAF in-man O=C1c2ccccc2C(=Cc2ccc(F)cc2)c2ccccc21 27656980 JODDLEHSDPHMNZ-UHFFFAOYSA-N 300.332 4.959 0 1 DJAF ON[C@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 64587489 CNVVAECHCZOKCI-ZDUSSCGKSA-N 300.572 4.695 0 1 DJAF CC(/C=C/C(=O)O)=C\[C@H](C)Oc1cccc(-c2ccccc2)c1 66111823 APAAHQJEIZTBSQ-NSXHCLEGSA-N 308.377 4.708 0 1 DJAF CN1[C@H]2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@@H]2c1ccc(F)cc1 169324096 HXQXDKYGUZKIHL-FYQPLNBISA-N 313.391 4.699 0 1 DJAF Cc1ccc2nc([C@@H](C)Oc3ccc(Cl)cc3C)[nH]c2c1 587067743 NJSNKSPABBRASO-GFCCVEGCSA-N 300.789 4.973 0 1 DJAF CC(C)(C)c1cccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c12 587137283 XGOCRINPMJFGNM-UHFFFAOYSA-N 319.330 4.527 0 1 DJAF O=C(CCc1nc2cc3ccccc3cc2[nH]1)c1ccc(F)cc1 587163537 RCIXGRWTOHZEMK-UHFFFAOYSA-N 318.351 4.671 0 1 DJAF COc1cccc(C2(c3nc4ccc(F)cc4[nH]3)CCCC2)c1 587932044 VHCHRHVUXOTCFD-UHFFFAOYSA-N 310.372 4.571 0 1 DJAF OC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 1857586725 RQJVVUJXAVAAAZ-LJQANCHMSA-N 313.400 4.959 0 1 DJAF COc1cccc(-c2cc(-c3ccccc3)c3ncccc3n2)c1 1857632576 RXESKORLDHHXQF-UHFFFAOYSA-N 312.372 4.972 0 1 DJAF CCCCC[C@](C)(CCCC)OC(=O)c1cnc(Cl)cn1 5973370 AKDMTJUKWYGDSY-INIZCTEOSA-N 312.841 4.816 0 1 DJAF Cc1cccc([C@H]2SC3(CCN(C)CC3)c3ccccc32)c1 27877950 DAQQMHXZYYVPIN-LJQANCHMSA-N 309.478 4.752 0 1 DJAF CC[C@@H](c1ccc(-c2ccc(NC(C)=O)cc2)cc1)n1ccnc1 40977552 GMHNBYFCCAFDRN-FQEVSTJZSA-N 319.408 4.508 0 1 DJAF COc1ccc(-c2cn(C/C=C(\C)CCC=C(C)C)nn2)cc1 59242909 MVMQTBKEDYWMNY-FOWTUZBSSA-N 311.429 4.646 0 1 DJAF COc1cccc(N(C)C(=O)c2ccc(-c3ccccc3)s2)c1 95584548 JRMPTZKPTMXONI-UHFFFAOYSA-N 323.417 4.700 0 1 DJAF Cc1ccc(-c2nc(N)c3cc(-c4ccccc4)sc3n2)o1 96908914 JNBHZYOEHBWUGX-UHFFFAOYSA-N 307.378 4.509 0 1 DJAF CC(C)=CCc1cc(/C=C/C(=O)O)c(CC=C(C)C)cc1O 238744125 FKXGYQIWTOHMAE-MDZDMXLPSA-N 300.398 4.507 0 1 DJAF C/C1=C/C[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C\[C@@]2(C)CC[C@H]1O2 238751552 LXTMIBQQMKEULI-OJIQCRGFSA-N 304.474 4.800 0 1 DJAF CC1(C)C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]2C1 253690504 FSEVJOAEQZAUQH-TYZHSBRISA-N 314.469 4.635 0 1 DJAF Cc1ccc(Oc2coc(COc3ccccc3)cc2=O)c(C)c1 473116414 WPCQGMBXMCSNCM-UHFFFAOYSA-N 322.360 4.628 0 1 DJAF Fc1cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2cc1F 587086230 XZWZTLJSAUJZNH-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF O=C1C[C@@]2(CCCc3ccccc32)Oc2c1ccc1c2CCCC1 587520943 BJGUMJLYQLCSQD-JOCHJYFZSA-N 318.416 4.762 0 1 DJAF Clc1nccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587970145 YXBVVGJZEGMFIM-HJWRWDBZSA-N 305.768 4.935 0 1 DJAF CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H]1CCCC(=O)O1 2356312499 CQEASLKHOXPRHQ-RTBURBONSA-N 318.457 4.638 0 1 DJAF CCCCC=CCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1 2356790300 FKPYLTODMCREPA-VQTJNVASSA-N 303.490 4.614 0 1 DJAF Oc1ccc(-c2[nH]c3ccccc3c2-c2ccc(O)cc2)cc1 3638330 MGOARPQWMKCCSF-UHFFFAOYSA-N 301.345 4.913 0 1 DJAF in-vivo Cc1ccc2nc(Cl)c(/C=N/OCc3ccccc3)cc2c1 11102240 ZTQVFNRKESODOU-RGVLZGJSSA-N 310.784 4.747 0 1 DJAF c1ccc(CCN2CCC3(CCCc4ccccc43)CC2)cc1 13455493 WJAIIPYAGQTWCG-UHFFFAOYSA-N 305.465 4.599 0 1 DJAF CCc1c(C)cc(O)c2c1C(=O)C[C@H]1C(C)(C)CCC[C@]21C 14446168 VAQGGHGGSBVPPR-JXFKEZNVSA-N 300.442 4.933 0 1 DJAF biogenic Oc1cc2cc(-c3csc(-c4ccc(F)cc4)n3)ccc2[nH]1 102878070 KOMMCJFUAALHRI-UHFFFAOYSA-N 310.353 4.803 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)C[C@@H]2CC[C@@H]1N2C 169301815 WZYNIEYWUWEBLZ-DMUMMCEESA-N 313.485 4.530 0 1 DJAF C[C@@H](CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)O 238743755 KHCCSRVJJDOANA-HGDKKCICSA-N 324.505 4.871 0 1 DJAF Cc1cc(Br)c2[nH]c(-c3ccoc3C3CC3)nc2c1 586901348 KDQHDWVKHFMWOP-UHFFFAOYSA-N 317.186 4.771 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC(C)C)(C(C)C)CC2=O 587479642 FEQARLZYWGRPIZ-LJQANCHMSA-N 304.430 4.751 0 1 DJAF O=C(CCC1CCCCC1)n1nc2cc1Oc1ccc(F)cc1-2 587873216 DLBHVEJVIDWEEB-UHFFFAOYSA-N 314.360 4.796 0 1 DJAF CCOC(=O)c1cc2ccccc2n1Cc1ccc(C(C)C)cc1 1857565388 PUILPXGFYSBGJR-UHFFFAOYSA-N 321.420 4.990 0 1 DJAF CC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C(=O)O 2356336940 UCAKHMJFSXWWOP-XLIONFOSSA-N 314.425 4.545 0 1 DJAF FC(F)(F)c1nc(-c2ccccc2Cl)[nH]c1C(F)(F)F 13220023 KQEHUOWAXACTLJ-UHFFFAOYSA-N 314.616 4.768 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(CO)[C@@H]1C=C2 13301976 NVXMKMSYGAERCC-XUVXKRRUSA-N 300.442 4.599 0 1 DJAF Cc1ccc2c(c1)CCCC21CCN(Cc2ccccc2)CC1 13455532 XQTWKPFXQCPAQZ-UHFFFAOYSA-N 305.465 4.865 0 1 DJAF Clc1cccc(-c2ccccc2COCC2CCNCC2)c1 49052720 FQGYUBIIWBPAPW-UHFFFAOYSA-N 315.844 4.523 0 1 DJAF O=C(c1cc(C2CC2)on1)N(C1CCCCCC1)C1CCCC1 73223699 NQYUDXFRHWJJPT-UHFFFAOYSA-N 316.445 4.660 0 1 DJAF c1ccc2c(c1)CC[C@@]21C[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3 586889951 OFAMYVNPSUYPLQ-XMSQKQJNSA-N 314.432 4.813 0 1 DJAF Fc1ccc2c(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)coc2c1 587173992 DYCNEPYOQZXBEF-UHFFFAOYSA-N 324.208 4.672 0 1 DJAF CCc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587527446 WGNMFQVZFOYSEK-HXUWFJFHSA-N 306.405 4.834 0 1 DJAF COC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587630634 NLMBQKVRXYPPBW-UHFFFAOYSA-N 321.710 4.553 0 1 DJAF Cc1cccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc(F)c23)c1 587633398 CHYKPGSJHLNBRK-UHFFFAOYSA-N 321.273 4.865 0 1 DJAF COc1cccc(CCc2nc3cc(Cl)c(Cl)cc3[nH]2)c1 587930406 FIGIXRKLPHXQFJ-UHFFFAOYSA-N 321.207 4.664 0 1 DJAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 587960776 BOUQHTSHMRYUSD-ZIAGYGMSSA-N 320.392 4.513 0 1 DJAF Cc1ccccc1[C@]1(C2CCC2)NCCc2cc(Cl)ccc21 963391027 OSYOYZYLOAMCSN-FQEVSTJZSA-N 311.856 4.838 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356399440 VNVXCWYCEXXIIF-FUHIMQAGSA-N 304.474 4.683 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](CO)CCO 2356498076 IFRHJXBCGOZJFV-UTBUEMAESA-N 308.506 4.556 0 1 DJAF CCC[C@H](O)CC=CCC=CCCCCCCCC(=O)OC 2356581858 NKSSFRCNBLNXBF-SFHVURJKSA-N 310.478 4.944 0 1 DJAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCc1ccoc1 2356640933 WOWBZVWYOQOVBM-JRBPQWBISA-N 302.458 4.982 0 1 DJAF CC1=CCC2=C(C)CC[C@H]([C@H](C)CC[C@@H]3OC3(C)C)[C@H](O)[C@@H]12 968419 YBQDGKYVLDZIDN-UVMNYOIOSA-N 304.474 4.634 0 1 DJAF biogenic CNCCS[C@H]1Cc2ccccc2Sc2ccc(F)cc21 39291719 QXNTYHHAXXLKHO-KRWDZBQOSA-N 319.470 4.527 0 1 DJAF CCN(CC)CCCCCOc1ccnc2cc(Cl)ccc12 40937543 AMLDDGBWAUAPDJ-UHFFFAOYSA-N 320.864 4.779 0 1 DJAF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CSC[C@]4(C)[C@H]3CC[C@]12C 169318123 GTAGKRDLNOGZHO-LOVVWNRFSA-N 322.514 4.524 0 1 DJAF C=C/C(C)=C\C=C\[C@@](C)(O)C[C@@H](C=C(C)C)OC(=O)/C(C)=C\C 238749460 DVOGANCJBAEQAP-RDEZOXCCSA-N 318.457 4.660 0 1 DJAF COC(=O)CCCCCCC[C@@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12 535386042 KEHCOLZYLZEADP-AIMCEITHSA-N 316.485 4.674 0 1 DJAF biogenic,in-vitro Cc1c(-c2nc3cc4ccccc4cc3[nH]2)oc2c1[C@H](O)CCC2 586904742 ZAIRHFVRTSOVQL-MRXNPFEDSA-N 318.376 4.654 0 1 DJAF Oc1ccc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c(Cl)c1 587054680 QFRNVAZYJVOALR-UHFFFAOYSA-N 315.106 4.521 0 1 DJAF Fc1cc(C(F)(F)F)c2[nH]c(-c3ccc(F)c(F)c3)nc2c1 587145985 YSLCAIUKSZDLEU-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF C=CC(=O)Nc1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1 587243625 GTRIBOZVFKRTHW-UHFFFAOYSA-N 319.408 4.652 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccco3)cc1)O2 587407208 AUBVBVWHYSJXPB-LJQANCHMSA-N 319.360 4.544 0 1 DJAF C[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587501111 FRTKFKDJFOMWEW-FQEVSTJZSA-N 310.368 4.585 0 1 DJAF O=C(CCCCN1CCCC1)n1c2ccccc2c2ccccc21 653701707 NGBWNHMBIOWWNV-UHFFFAOYSA-N 320.436 4.701 0 1 DJAF COc1ccccc1CCC1CCN(CCc2ccccc2)CC1 653823157 OGWCGKPZCMKRAA-UHFFFAOYSA-N 323.480 4.583 0 1 DJAF CC(C)c1cccc(OCCSc2nc3ccccc3[nH]2)c1 1857644948 BOVXCECIWKIKTO-UHFFFAOYSA-N 312.438 4.857 0 1 DJAF Cc1cc(C(=O)c2ccccc2C)ccc1Nc1ccccc1N 13531298 ZTCSEBJFMIAPGW-UHFFFAOYSA-N 316.404 4.860 0 1 DJAF C/C(=C/CO)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 37229218 LEOHDQKUMQKLMP-NSKKDMKVSA-N 308.506 4.699 0 1 DJAF Cc1cc2c(c(=S)[nH]1)C(=O)N/C2=C\c1csc2ccccc12 40392532 IFEHXVYWRTVXAH-QPEQYQDCSA-N 324.430 4.509 0 1 DJAF COc1cccc([C@@](C)(O)/C=C/[C@@H]2C(C)=CCCC2(C)C)c1 49067352 XBIXZSGZZAGIEA-FLMNEEFCSA-N 300.442 4.841 0 1 DJAF c1ccc(Oc2ccccc2C2=N[C@H](c3ccccc3)CO2)cc1 49780072 FBBDGOQUXVYZTF-IBGZPJMESA-N 315.372 4.997 0 1 DJAF CC(C)CCN(CCc1c[nH]c2ccccc12)Cc1ccco1 71340320 CDSIYAGTXFQQOC-UHFFFAOYSA-N 310.441 4.852 0 1 DJAF CC(C)(C)C(=O)CSc1nccc(-c2ccc(Cl)cc2)n1 101275476 BHGWSSQZSJMNCX-UHFFFAOYSA-N 320.845 4.504 0 1 DJAF CC(C)=CCc1cccc2c1O[C@H](c1ccc(O)cc1)CC2=O 103292571 NHNFQWGJJHAUGZ-IBGZPJMESA-N 308.377 4.607 0 1 DJAF OC1(C(F)(F)F)c2cc(Cl)ccc2-c2ccc(Cl)cc21 144683449 SFOYZJVROCLIPU-UHFFFAOYSA-N 319.109 4.772 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@@]3(C)[C@H]4C[C@]12C[C@H]43 238741120 QWWXGARNBHQBCK-RCGJQGOCSA-N 316.485 4.818 0 1 DJAF Cc1ccc(Oc2coc(/C=C/c3ccoc3)cc2=O)c(C)c1 473114649 OBYRUCCTJKUXEH-SNAWJCMRSA-N 308.333 4.812 0 1 DJAF C[C@]1(c2cc3ccccc3o2)c2c(F)cccc2C[C@@H]2CCCN21 963117820 ZAOSFHOWGKMZDO-KKSFZXQISA-N 321.395 4.856 0 1 DJAF C1=C(c2ccccc2)[C@@H](NCCc2ccccc2)[C@@H]2CC[C@H]1C2 27656250 CBLHFUXAJZAODA-DWLFOUALSA-N 303.449 4.701 0 1 DJAF Clc1ccccc1-c1nc2ccc(N3CCCCC3)nc2o1 96911330 WWHKQEBVMYLQSW-UHFFFAOYSA-N 313.788 4.534 0 1 DJAF Clc1ccc(-c2nc3ccc(N4CCCCC4)nc3o2)cc1 96911332 YJIJWKHWJDXHEC-UHFFFAOYSA-N 313.788 4.534 0 1 DJAF FC(F)(F)c1ccc(-c2cccc3c2[C@@H]2C[C@@H]3CCN2)cc1 102255604 PAJBEXDVWULISM-LRDDRELGSA-N 303.327 4.894 0 1 DJAF Cc1ccc(C(C)C)n1[C@@H](COc1cc(F)cc(F)c1)N=O 587944753 INBFUESASNBHKF-INIZCTEOSA-N 308.328 4.542 0 1 DJAF O=C(Nc1ccccc1)c1cc2sccc2n1-c1ccccc1 1772635245 ZPWABRNSNJPWQM-UHFFFAOYSA-N 318.401 4.944 0 1 DJAF CC1=C(CC[C@H](C)CC(=O)O)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1 2356405442 TWQHPFBUHOLJSR-NYYTWLDWSA-N 322.489 4.791 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CO)CCC[C@@]1(C)O2 2356570967 BFJMMMAQWMCVJR-HSALFYBXSA-N 302.458 4.692 0 1 DJAF Cc1cc(-c2ccc(F)cc2)n2ncc(-c3ccccc3)c2n1 61958531 CXYQLDKRLAPLDZ-UHFFFAOYSA-N 303.340 4.511 0 3 DJAF O=C(CSc1cc(Cl)c(Cl)cc1Cl)C(F)(F)F 13859426 PSQMHTOLVUXQSP-UHFFFAOYSA-N 323.550 4.870 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2cccc(OCC)c2)n1 72184452 VTEHFJVIYDVWIJ-HNNXBMFYSA-N 316.445 4.799 0 1 DJAF COc1cccc(-c2cn(C/C=C(/C)CCC=C(C)C)nn2)c1 73044097 MPCGVNFEWGTHKV-WJDWOHSUSA-N 311.429 4.646 0 1 DJAF CC1=C(CC[C@H](C)CCO)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC1 200738324 DABSRHLAAOLYKW-IVGZAAIESA-N 308.506 4.699 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cnc4ccccc4c3[nH]2)c1 587160958 JDCZJQGYWQHMJW-HUUCEWRRSA-N 303.340 4.521 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)c(C)cc1C)CC2=O 587479412 IGFYLVOZSNWUAV-FQEVSTJZSA-N 324.420 4.976 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)c1ccccc1)CC2=O 587491308 WENUDVYTYOZRAD-SZNDQCEHSA-N 324.420 4.872 0 1 DJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(C)c1O 587531636 HHZUZTHQTRRAJG-LJQANCHMSA-N 322.404 4.594 0 1 DJAF Fc1cc2[nH]c(COC/C=C/c3ccccc3)nc2cc1Cl 587780886 LAEIOWHRAHEPPC-QPJJXVBHSA-N 316.763 4.585 0 1 DJAF COc1ccc(-c2cccc(-c3nc4c(C)ccnc4[nH]3)c2)cc1 587934511 BQROVOPSUGJMOJ-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF COc1cc(OC)c2[nH]c(/C=C(\C)C3CCCCC3)nc2c1 587966678 DOLGOAZAMWMKMG-FMIVXFBMSA-N 300.402 4.564 0 1 DJAF CC(C)(C)c1ccc(-c2noc(-c3ccc(F)c(F)c3)n2)cc1 1857772571 CEAJBVCPBDHYKZ-UHFFFAOYSA-N 314.335 4.979 0 1 DJAF CC=C(C)C(=O)O[C@@H](C)c1ccc(OC)c(CC=C(C)C)c1 2356477174 PNAKDLFJLKYWJM-HNNXBMFYSA-N 302.414 4.774 0 1 DJAF COc1ccc2c(=O)cc(-c3cc(Cl)cc(Cl)c3)oc2c1 29128450 QTHFBDYHAYITQN-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF Cc1cccc(NC(=O)c2cc(F)cc(-c3ccccc3C)c2)n1 40876244 CJCKZKHIPRLAKA-UHFFFAOYSA-N 320.367 4.757 0 1 DJAF CCO[C@H]1OC(c2ccccc2)=Cc2nc3ccccc3cc21 49035414 JOZBEONDEAVYJF-FQEVSTJZSA-N 303.361 4.798 0 1 DJAF Clc1ccccc1-c1nc(CN2CCCCCCC2)co1 64399378 UPEPUVHTPIMTNZ-UHFFFAOYSA-N 304.821 4.761 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](CO)[C@]2(C)CCc1ccoc1 238755205 MEYXPCCYDYTIFL-MUGJNUQGSA-N 302.458 4.983 0 1 DJAF FC(F)=C(F)CCSc1nc2ccc(OC(F)F)cc2[nH]1 299864916 SDPWEPSNFJRNQD-UHFFFAOYSA-N 324.274 4.724 0 1 DJAF Clc1cccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2Cl)c1 328577267 BQOFUHKUXADYRQ-IIAWOOMASA-N 319.235 4.663 0 1 DJAF in-vitro CC[C@H](C)c1ccc2[nH]c(C)c(-n3nc(Cl)nc3Cl)c2c1 587642358 RGVRHUYBUKLUDQ-QMMMGPOBSA-N 323.227 4.877 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ncccc3C(=O)O)c2c1 587644482 XBUTWLWIGWJIBG-NSHDSACASA-N 308.381 4.750 0 1 DJAF COc1cccc([C@H](C)Cc2nc3ccc(Cl)cc3[nH]2)c1 587931969 PURVPKRMBBVDOH-LLVKDONJSA-N 300.789 4.571 0 1 DJAF COc1cc(-c2cc3cc(Cl)ccc3o2)cc(OC)c1OC 1772621590 CHOOXLLJBDZGLE-UHFFFAOYSA-N 318.756 4.779 0 1 DJAF COc1ccc(-c2nc3ccccc3n2-c2ccc(F)cc2)cc1 1772644222 DAEANAFENIDXBX-UHFFFAOYSA-N 318.351 4.840 0 1 DJAF CC[C@H](O)C=CC=CCC=CCC=CCC=CCCCC(=O)O 2356345193 LRWYBGFSVUBWMO-IBGZPJMESA-N 318.457 4.964 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2C[C@@H]2[C@@](C)(CC=CC(C)(C)O)CC1 2356623465 IHSCKGWZAXSIOS-HNJRGHQBSA-N 306.490 4.617 0 1 DJAF Cc1ccc([C@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)cc1 61926483 ZILCMCHFYSDYMG-FQEVSTJZSA-N 314.388 4.620 0 3 DJAF CCOc1ccc(/C=C(\Cl)c2ccc(OC)c(OC)c2)cc1 1634949 RLOMDOXHFCVSNX-WJDWOHSUSA-N 318.800 4.839 0 1 DJAF CC(=O)N1c2ccccc2[C@@H](C)[C@H]1c1[nH]c2ccccc2c1C 1654386 GMJDOKYWXPAYTM-XCLFUZPHSA-N 304.393 4.688 0 1 DJAF CCc1c(C)ccc2c1CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 14927665 HNYVVCMRVKCFBB-SXLOBPIMSA-N 300.442 4.652 0 1 DJAF biogenic COC(=O)c1ccc(O/C=C(\C)CCC=C(C)C)c(OC)c1 40394820 HQDMQPPRNOLVAH-WYMLVPIESA-N 304.386 4.511 0 1 DJAF CN(C)c1ccc(-c2cc(-c3ccccc3)ccc2C=O)cc1 40980107 QHLYAPWVYDKIDB-UHFFFAOYSA-N 301.389 4.899 0 1 DJAF Cc1nc(Nc2ccc(Cl)cc2Cl)c2ccccc2n1 43020324 ZVRMPOBJBLIABD-UHFFFAOYSA-N 304.180 4.989 0 1 DJAF CC(=O)c1cccc(-c2nccc3[nH]nc(C4CCCCC4)c23)c1 74388667 XPBCQZMMZAQSSS-UHFFFAOYSA-N 319.408 4.875 0 1 DJAF CN(c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1)C1CCCCC1 102256524 OWQFTFGHXKHFLC-ROUUACIJSA-N 310.441 4.853 0 1 DJAF CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]13CC[C@](C)(OC1=O)[C@@H]1C[C@]123 169672465 PVBHKDWHAKOECD-WJMILYJBSA-N 302.458 4.571 0 1 DJAF Cc1c(Br)ccc2nc(-c3ccoc3C3CC3)[nH]c12 586901061 IPARRTWPGUKFHC-UHFFFAOYSA-N 317.186 4.771 0 1 DJAF CC(=O)c1ccc2nc([C@H](C)SCc3ccccc3)[nH]c2c1 586963365 LRKNWRWXYGUMSH-ZDUSSCGKSA-N 310.422 4.760 0 1 DJAF Nc1ccc(/C=C/c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 587251575 IXYAYTQLLSXOPT-ZZXKWVIFSA-N 304.180 4.622 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C)[C@@H]1C)CC2=O 587484520 SQTHIJDCJKMYTQ-QHRIQVFBSA-N 302.414 4.505 0 1 DJAF CC1=C[C@H](C)C[C@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522679 GFFFXSMSENRSAJ-ZSOFBXJNSA-N 310.437 4.892 0 1 DJAF O=C1C[C@H]([C@@H]2C[C@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587528251 ZVFFDQDTCDJJFL-QKNQBKEWSA-N 318.416 4.703 0 1 DJAF Fc1ccccc1NCc1ccc(CNc2ccccc2F)o1 1857588046 HYGTWJBYHYNJNP-UHFFFAOYSA-N 314.335 4.782 0 1 DJAF CC1=C2C[C@@]34CC[C@H]5CCC[C@@H](C=C[C@@H]3N3CC3)[C@@]4(C)[C@@]25CC1 2356440552 HGVUZSKYHURSNZ-BPORMVBISA-N 309.497 4.944 0 1 DJAF C[C@]1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O 5551745 SSDOAOBSEPIANH-LJQANCHMSA-N 305.402 4.681 0 1 DJAF Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCCCC2 29567060 RYNMMOQFTALBPY-UHFFFAOYSA-N 319.857 4.874 0 1 DJAF Fc1ccc([C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45368008 GIOSYHLAACJPJI-IBGZPJMESA-N 315.351 4.884 0 1 DJAF CSc1nc2ccc(Cl)cc2nc1NC1CCCCC1 299857014 LXDSBMXLWOEHFL-UHFFFAOYSA-N 307.850 4.750 0 1 DJAF Clc1ncc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)s1 587023030 IGZYHZIXMPYEPZ-UHFFFAOYSA-N 304.589 4.647 0 1 DJAF COc1cccc2cc(-c3cc4c5c(cccc5n3)CC4)oc12 587215118 BPBJHXBQEDRCSK-UHFFFAOYSA-N 301.345 4.755 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3c(F)cccc13)O2 587387611 VJHZRRDZOZWBMW-LJQANCHMSA-N 321.351 4.576 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1nc(C2CC2)cs1 963226917 IMTOZYZEKHSOIK-UGSOOPFHSA-N 312.482 4.767 0 1 DJAF CCCc1ccc(CCCCCCC(=O)N2CCCC2)cc1 1857569343 UUCYKXNIRQZTFU-UHFFFAOYSA-N 301.474 4.755 0 1 DJAF CC(=CCO)[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)O1 2356497762 YDGSWMWTXODLJD-VYMYIBDJSA-N 306.490 4.715 0 1 DJAF C[C@@](O)(c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1 61895809 ZZZMTDBOVOBSDF-LJQANCHMSA-N 321.401 4.812 0 3 DJAF C1=C(CN2CCCCC2)C2c3ccccc3C1c1ccccc12 103228229 ZWXXMEPKRFGQCN-UHFFFAOYSA-N 301.433 4.690 0 1 DJAF C/C1=C\[C@H](O)C[C@](C)(O)/C=C/[C@@H](C(C)C)CC/C(C)=C/CC1 238731232 RIVKDDXPCFBMOV-IUOHFIKESA-N 306.490 4.783 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 299849513 AURFZBICLPNKBZ-NDUYDNQLSA-N 318.501 4.595 0 1 DJAF COc1ccc(-c2nc3cc(C)cc(F)c3[nH]2)c(C(F)(F)F)c1 587098619 VKDJCAYZBVRIOJ-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)cc(C)cc1C)CC2=O 587486909 XNVRNHRHQZCBFW-LJQANCHMSA-N 324.420 4.976 0 1 DJAF O=C(O)CCC=CCCCCCCCC[C@@H]1C=C(CO)CC1 2356780592 ZXIGBEJUHRDZNV-KRWDZBQOSA-N 308.462 4.857 0 1 DJAF C[C@H](CO)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@H]1CC2 8243819 HHUCTBWMRRWQII-MJWYBRSISA-N 302.458 4.518 0 1 DJAF biogenic CC1(C)CC(c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)=NO1 13781014 RKGGTHPEGXJODP-UHFFFAOYSA-N 301.430 4.557 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@H](C(=O)c1ccccc1)[C@@H]2c1ccccc1F 96922686 JDDWEQNBFYFVOJ-JKBKZWBZSA-N 322.379 4.526 0 1 DJAF Oc1c2c(c(O)n1-c1ccc(Cl)c(Cl)c1)[C@H]1C=C[C@@H]2CC1 169718551 CHJOKLUFTOPHJO-DTORHVGOSA-N 322.191 4.726 0 1 DJAF Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@H]2c2cc(C(C)C)no2)N3C)cc1 195302147 NNUGMIGHMIYPID-NZGUISNBSA-N 324.468 4.840 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C 238751750 LDVYGJZVOMMAOC-GHPFTKJRSA-N 314.425 4.537 0 1 DJAF CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O 238757706 LXOANRZDSZBXIB-YSLAMIOMSA-N 300.442 4.825 0 1 DJAF CC(C)(C)c1ccc([C@@H](O)c2nc(-c3ccc(F)cc3)c[nH]2)cc1 61908838 GEDTWPWRMABMRM-GOSISDBHSA-N 324.399 4.595 0 3 DJAF CC1(C)CC(=O)[C@H]2C(=Nc3ccccc3N[C@H]2c2cccs2)C1 4726809 MENYWKKZFQWSGT-MSOLQXFVSA-N 324.449 4.993 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C=C2 13301935 UEGVPAMXTLMAFY-BJLQDIEVSA-N 300.442 4.597 0 1 DJAF biogenic C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC/C(=C\C(=O)O)O2 59588307 JRTIPZZHBKLULA-LUTBCUFTSA-N 306.446 4.767 0 1 DJAF biogenic,in-vitro Clc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1Cl 71928200 PLDOBWLHNYZTII-INIZCTEOSA-N 317.219 4.710 0 1 DJAF CN(Cc1ccc(Cl)cc1)CC12CC3CC(CC(C3)C1)C2 103248911 WQBABGOOZPQSOF-UHFFFAOYSA-N 303.877 4.988 0 1 DJAF CCCCC[C@@H]1C=C[C@@H]2CCC(=O)[C@@H]2CC=CCCCC(=O)O1 253634264 PQCNSZMJCICDHV-KZNAEPCWSA-N 318.457 4.760 0 1 DJAF N[C@H]1CC[C@H](Nc2nc(-c3ccccc3)cc3ccccc23)CC1 299810945 XWCMMCMOYUXWAP-IYARVYRRSA-N 317.436 4.584 0 1 DJAF Cc1cc(O)c(C2=NO[C@@H](c3ccccc3)C2)c(C)c1Cl 299855928 CATDXXOEGMZGGE-OAHLLOKOSA-N 301.773 4.528 0 1 DJAF Fc1c(F)c(F)c2[nH]c([C@H]3Cc4ccccc4S3)nc2c1F 587043743 UPSMPDPLXWAIFW-MRVPVSSYSA-N 324.302 4.509 0 1 DJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2c(C)cncc2[nH]1 587066060 GZBBYSPLARSYST-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2ccc(SC)cc2[nH]1 587067013 YDROUAPAKRPKQW-UHFFFAOYSA-N 303.818 4.647 0 1 DJAF O=C(c1ncoc1-c1ccccc1)c1coc2ccc(Cl)cc12 587278780 TYYFKPBOSKQASX-UHFFFAOYSA-N 323.735 4.972 0 1 DJAF O=C1C[C@@]2(CCCC[C@@H]2C2CC2)Oc2c1ccc1c2CCCC1 587520675 AFRNNBOPSVYDMZ-WIYYLYMNSA-N 310.437 4.870 0 1 DJAF C[C@@H]1c2ccccc2C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526774 SBPFYEGQGXFYCE-JLCFBVMHSA-N 318.416 4.629 0 1 DJAF CC(=O)Nc1c(-c2ccccc2)[nH]c2cc(Cl)c(F)cc12 587631476 NGDMKBXLELYSDY-UHFFFAOYSA-N 302.736 4.586 0 1 DJAF C(=C\c1ccccc1)\COCc1nc2ccc3c(c2[nH]1)CCCC3 587781584 XGYFWMKGKOOMTM-TWGQIWQCSA-N 318.420 4.672 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(Cl)nc2[nH]1 587950860 DKZCCOKMUSMENI-WZRBSPASSA-N 307.825 4.658 0 1 DJAF CC(C)(C)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587968962 JOEHSFWWKTWVLI-OXAAKOFDSA-N 322.452 4.507 0 1 DJAF Fc1cccc(OCc2cnc[nH]2)c1Oc1ccc(Cl)cc1 1772614700 IMISTIHRGXVYNQ-UHFFFAOYSA-N 318.735 4.574 0 1 DJAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1ccccc1 2356331091 XNTVDVXTGHDVAF-ANTGDGSKSA-N 314.469 4.835 0 1 DJAF Cc1ccn2c(Nc3ccccc3C)c(-c3ccncc3)nc2c1 2468811 XVPREPSMZRTURU-UHFFFAOYSA-N 314.392 4.757 0 3 DJAF Cc1cccc(C)c1Nc1c(-c2ccccn2)nc2sccn12 4597533 BQWRASZIBMTOET-UHFFFAOYSA-N 320.421 4.818 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1=O 15154485 CGAKBBMRMLAYMY-CFCZUDOTSA-N 316.441 4.633 0 1 DJAF Oc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1 39247836 AQRJVZJHYJLAEV-IRLDBZIGSA-N 316.400 4.960 0 1 DJAF C[C@H]1CCc2sc(-c3nc4c(cnc5ccccc54)[nH]3)cc2C1 587032860 BYHWIQBBMAJKGZ-NSHDSACASA-N 319.433 4.964 0 1 DJAF Nc1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(Cl)c1 587923243 XQEJKFSXRXTTHI-UHFFFAOYSA-N 304.777 4.852 0 1 DJAF CC(=CCC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O)C(=O)O 2356563015 NNFYFCOVUAFSET-YKXHTNLXSA-N 322.489 4.791 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(CO)C(C)=CCC[C@@H]21 2356784725 PVBKHWHXNRGSBL-QOJCHSLYSA-N 320.473 4.569 0 1 DJAF Cc1nc(NCCC(C)C)cc(-c2ccc3ncsc3c2)n1 142109047 GKHHXTGNEOBPAG-UHFFFAOYSA-N 312.442 4.520 0 1 DJAF CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC/C(C)=C/CO 238736301 VNVXCWYCEXXIIF-VKUAFDQRSA-N 304.474 4.683 0 1 DJAF Cc1[nH]c(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587523031 GBENAUHENANGJC-GOSISDBHSA-N 309.409 4.525 0 1 DJAF CC[C@@]1(c2nccs2)NCCc2cc(-c3ccccc3)ccc21 962665333 HQEIITGZGZWWLC-HXUWFJFHSA-N 320.461 4.609 0 1 DJAF O=C(O)C[C@@H]1[C@@H]2C=CC=C[C@H]2[C@H]1CC=CC=Cc1ccccc1 2356761465 JAGDNRCRBFUEMA-NMLBUPMWSA-N 306.405 4.725 0 1 DJAF CCCCCC[C@@H](C)COC(=O)C=Cc1ccc(OC)cc1 2356798580 SRFIBLWSNJTDAV-MRXNPFEDSA-N 304.430 4.858 0 1 DJAF Cc1ccc(C[C@@](C)(Oc2ccc(C(C)C)cc2)C(=O)O)cc1 13604784 RPLVLGDJXHJMFQ-HXUWFJFHSA-N 312.409 4.583 0 1 DJAF Clc1ccc(CN2CCCC(c3ccccc3)=N2)cc1Cl 13744741 GZNAJJDNARMWJF-UHFFFAOYSA-N 319.235 4.994 0 1 DJAF COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1C2 26816697 WOUIJACXIRZSFY-GXSJLCMTSA-N 311.208 4.740 0 1 DJAF Cn1cc(-c2ccccc2)c([C@H](c2ccccc2)n2ccnc2)c1 28241504 MQMCCAPTWMWUFG-NRFANRHFSA-N 313.404 4.526 0 1 DJAF CCOC(=O)c1ccc(NCCCCCCc2ccco2)cc1 29205817 ADCDHYOWDTUKPL-UHFFFAOYSA-N 315.413 4.671 0 1 DJAF C[C@]1(O)C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 29211993 ZZDXRSKJVYHRCE-HWUKTEKMSA-N 300.442 4.667 0 1 DJAF CSc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 584602474 LGRZLOREAOXTMU-VXNCWWDNSA-N 300.467 4.834 0 1 DJAF Cc1cnc2[nH]c(-c3cc(C(C)C)cc(C(C)C)c3O)nc2c1 586896820 QRNKIOQYJDCHLY-UHFFFAOYSA-N 309.413 4.886 0 1 DJAF CC(C)/C=C\c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991576 PFOZPSXOPXPONF-FPLPWBNLSA-N 315.372 4.821 0 1 DJAF CCc1c(C)[nH]c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587527777 UQZIAODJLWJYSJ-LJQANCHMSA-N 323.436 4.779 0 1 DJAF CCC[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587813248 NTYQUKJVLARTLQ-BMIGLBTASA-N 314.242 4.528 0 1 DJAF CC(=CCO)CC[C@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@]21C 2356490109 XFADQGUJWIMYJI-BWPNAZKDSA-N 308.506 4.699 0 1 DJAF O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2ccncc12 28455256 MEWQZVRRNOXYMJ-UHFFFAOYSA-N 324.409 4.603 0 1 DJAF CCCC[C@H]1CN(c2ccc(Oc3ccccc3)cc2)CC[C@H]1N 28821794 MJPQDQGCCPPUBX-LAUBAEHRSA-N 324.468 4.823 0 1 DJAF CCC(=O)[C@@H](C)CCC/C=C\C[C@H](O)/C=C/c1csc(C)n1 40379636 HYNDSRJYSBDNCW-JRHHNZPPSA-N 321.486 4.557 0 1 DJAF C/C1=C\CC/C(C)=C/[C@H](O)[C@@H](C(C)(C)O)CC/C(C)=C/CC1 40414142 BTNVLHKMJCRURY-YFTCODKISA-N 306.490 4.928 0 1 DJAF O=C(Nc1cccc2c1CCC2)N[C@H]1CC[C@H](c2ccccc2)C1 169704972 KNGIMRWQSYAXPJ-ROUUACIJSA-N 320.436 4.633 0 1 DJAF C/C1=C\CC[C@@]2(C)O[C@@]3(C)CC[C@@H]2[C@@H]3/C=C(/C(C)C)[C@@H](O)C1 238788657 NOIYQYNIHNGHQY-SOCNZVHLSA-N 304.474 4.634 0 1 DJAF CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)cc(Br)c2[nH]1 586893713 YHNLVDZEKYQSBU-SDBXPKJASA-N 313.626 4.882 0 1 DJAF COc1c(F)cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1F 587134723 LFGWBXVUGPAHKA-UHFFFAOYSA-N 316.351 4.814 0 1 DJAF Cc1cc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2cc1Cl 587138801 QPQMLAGJTGAYIM-UHFFFAOYSA-N 324.733 4.727 0 1 DJAF Cc1c(-c2ccc3c(c2)cc(O)n3C)nc2cccc3c2c1CC3 587211081 LDUDLAVJQJQVIR-UHFFFAOYSA-N 314.388 4.506 0 1 DJAF C[C@H](C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632898 MRKXPKMYSMALHI-VIFPVBQESA-N 317.747 4.816 0 1 DJAF C/C(=C/c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C1CCCCC1 587967492 KLGCATYOYBSEAO-YFHOEESVSA-N 320.339 4.868 0 1 DJAF Cc1ccc2c3c1N(CC31CC1)[C@]2(C)c1cc2c(s1)CCC2 963732008 RWFDBVGWYSGNOY-IBGZPJMESA-N 307.462 4.674 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 4722868 ZQTJQOPWOKKYDC-WEGIOPOJSA-N 314.469 4.579 0 3 DJAF C[C@]12CC[C@]3(CS3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 4026551 GXTQNPGSFWVXDC-MYDRVZFISA-N 320.542 4.876 0 1 DJAF biogenic COc1cc(-c2cc3c(O)c(C)ccc3o2)c(C)c(OC)c1C 13485091 ZMHPYJTVYXZUFL-UHFFFAOYSA-N 312.365 4.748 0 1 DJAF biogenic C[C@@H](c1cscn1)c1c(CCN(C)C)sc2ccccc12 38237334 GUNAZEDORZMWRN-LBPRGKRZSA-N 316.495 4.614 0 1 DJAF CCOc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F 169326333 JROSFXIRTRVADR-UHFFFAOYSA-N 306.287 4.647 0 1 DJAF Cc1c(-c2nc3cccc(F)c3[nH]2)cc(-c2ccc(F)cc2)n1C 587165768 DDIBTRUHIVSZDB-UHFFFAOYSA-N 323.346 4.822 0 1 DJAF CC[C@@]1(c2ccc(C(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587404254 VTQDMGWGDGDHTO-NRFANRHFSA-N 323.436 4.971 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CC=C(C)CC1)CC2=O 587489558 PFVDBRVXTURYDK-JLTOFOAXSA-N 314.425 4.815 0 1 DJAF CCCC/C=C/c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587965806 PLADJNYJIACGRT-DHZHZOJOSA-N 304.393 4.997 0 1 DJAF Cc1ccsc1[C@H]1Nc2ccccc2C(=O)N1c1ccccc1 7884351 PNMVYDYOLSIBOA-SFHVURJKSA-N 320.417 4.828 0 1 DJAF C/C1=C\CC[C@](C)(O)/C=C/C[C@](C)(O)/C=C/[C@H](C(C)C)CC1 13384752 AOQMWFKDNPIGHO-ZZXUWXJBSA-N 306.490 4.783 0 1 DJAF CCCCCN(CCCCC)Cc1cc(OC)c(O)c(OC)c1 13651559 WSMGOGSECDDGCU-UHFFFAOYSA-N 323.477 4.592 0 1 DJAF c1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 13730017 ZTJKKEYVPLJHEN-UHFFFAOYSA-N 321.464 4.854 0 1 DJAF CNCCS[C@H]1Cc2ccccc2Oc2ccc(Cl)cc21 27558194 FDGCRXPCMPSAHR-KRWDZBQOSA-N 319.857 4.682 0 1 DJAF CC(=O)[C@H](Cc1ccccc1)Nc1nc2ccc(C(C)C)cc2o1 28010828 DVGTZHCSRAKTIT-SFHVURJKSA-N 322.408 4.563 0 1 DJAF CN1CCC[C@H](c2ccccc2)Cc2[nH]c3ccccc3c2CC1 28567575 FSJRHAHONPJFLQ-SFHVURJKSA-N 318.464 4.762 0 1 DJAF CSc1ccccc1Nc1cc(C)nc2ccc3[nH]cnc3c12 39214853 MRKVCVGZXQONGL-UHFFFAOYSA-N 320.421 4.885 0 1 DJAF CC[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1 96922769 MLQMWWVWRDSAMV-UHFFFAOYSA-N 315.440 4.735 0 1 DJAF O=C(Nc1ccc(F)c(Cl)c1)c1cc(C2CCCCC2)on1 208074499 NCHGFBCNIZBKGA-UHFFFAOYSA-N 322.767 4.767 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1 586880294 FHEJQQWHCVJURI-UHFFFAOYSA-N 308.381 4.616 0 1 DJAF CCCCC(CCCC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587404291 DIFCBPHKMCZFDB-SFHVURJKSA-N 303.446 4.908 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3cc(C)c(C)cc3o1)O2 587407871 FKZVWQKXWFZJPE-LJQANCHMSA-N 321.376 4.647 0 1 DJAF O=C1C[C@]2(CC[C@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587522556 FQFUKHRUIDWXDR-UGKGYDQZSA-N 318.416 4.847 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(C)ccc(C)c2[nH]1 587931782 SZCYCCQVFCIGHU-MGPUTAFESA-N 306.409 4.634 0 1 DJAF Cc1ccc2c(c1)-c1c3c(nn1C)-c1ccccc1S[C@H]3O2 1630129 VFZJZLLVULVZED-GOSISDBHSA-N 306.390 4.559 0 1 DJAF CCCC(=O)c1cnc2c(N)cccc2c1Nc1ccccc1C 13742214 GVHMILANXZNVAS-UHFFFAOYSA-N 319.408 4.852 0 1 DJAF CCCCc1nc(N2CCc3ccccc3C2)c2sccc2n1 13781398 JYLSTYNCFFFRAP-UHFFFAOYSA-N 323.465 4.597 0 1 DJAF CCCCC[C@@H](O)/C=C\C=C\CCCCCCCC(=O)OC 14494569 ZVMLLPSSQZSZOA-GRAVQBDDSA-N 310.478 4.944 0 1 DJAF c1ccc(-c2csc3c2-n2cccc2[C@@H]3N2CCCC2)cc1 31862500 OIIGPQKNFGHEGO-SFHVURJKSA-N 306.434 4.704 0 1 DJAF O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3 40403424 UWTRTLPEHQKMIP-UHFFFAOYSA-N 319.404 4.657 0 1 DJAF Clc1ccc(Nc2ncc(Br)s2)cc1Cl 62232866 RPALQLSAGKQQRA-UHFFFAOYSA-N 324.030 4.956 0 1 DJAF Nc1cc(-c2cc3c(s2)C2(CCCCC2)CCC3=O)ccn1 84620105 GNLVNUXBOZPPGS-UHFFFAOYSA-N 312.438 4.571 0 1 DJAF C1=C[C@@H]2CC[C@@H]1[C@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCCC1 195344052 RBUWJVDSTORLDM-IMAQQZIHSA-N 306.453 4.702 0 1 DJAF Cc1ccc2c(ccc3nc([C@@H]4Cc5ccccc5S4)[nH]c32)n1 587042438 JNQKFARWSOHASL-KRWDZBQOSA-N 317.417 4.809 0 1 DJAF CC1(C)CC[C@@H]2O[C@]2(C)[C@H]1/C=C/c1cc2c3c(cccc3n1)CC2 587215577 JWXWVHRHULEUAN-SUIMVILRSA-N 319.448 4.940 0 1 DJAF CCCCc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443589 AWEFYRXOYWRXIU-UTKZUKDTSA-N 322.404 4.527 0 1 DJAF Clc1ccc2c(NCCCN3CCCCCC3)ccnc2c1 1772639869 OSKSKBHBBGJETN-UHFFFAOYSA-N 317.864 4.566 0 1 DJAF CC(=CCO)CC1=C(CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1 2356528606 AUMLCVNLZJLOHA-YLJYHZDGSA-N 320.473 4.713 0 1 DJAF CC(=O)O[C@@H](C)CCCC=CC=CCCCc1ccccn1 2356647405 LUBYMHPXSXFTJR-KRWDZBQOSA-N 301.430 4.639 0 1 DJAF CCCCCC=CCC=CC[C@H](O)C=CC=CCC=CC(=O)O 2356794495 HYIMLVVUIPGBLR-IBGZPJMESA-N 318.457 4.964 0 1 DJAF c1ccc(-c2cc(-c3cccs3)cc(-c3cccnc3)n2)nc1 26578938 XMNNNIPMBQDJGK-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF COC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1 29232157 VYNGKPAXDYPIGN-UHFFFAOYSA-N 316.744 4.635 0 1 DJAF O=C(NCCc1ccccc1)Oc1cccc(-c2ccccc2)c1 40939754 SYRRFVWOILIONB-UHFFFAOYSA-N 317.388 4.685 0 1 DJAF in-vivo Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCC5)cc34)[nH]c2c1 66097530 SLAQUMZZEPCWMD-UHFFFAOYSA-N 316.408 4.984 0 1 DJAF c1ccc(-c2ccc([C@@H](c3ccccc3)n3ccnc3)cn2)cc1 96282890 KSDCTOSTPCSIPT-OAQYLSRUSA-N 311.388 4.583 0 1 DJAF OCc1ccccc1-c1cccc(-c2nc3cccc(F)c3[nH]2)c1 586895018 KYHNOJZACYVFFZ-UHFFFAOYSA-N 318.351 4.528 0 1 DJAF C[C@H]1CCO[C@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)C1 586917035 JYMQHOAQHZPOKK-UGSOOPFHSA-N 308.381 4.843 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1F 587152116 KLDDJIKJWDTPJS-ZJUUUORDSA-N 322.717 4.905 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@](C)(C(C)C)C1)CC2=O 587486937 XVLUMSNAYJMIKG-VQTJNVASSA-N 316.441 4.895 0 1 DJAF COc1cccc([C@H](C)Cc2nc3cc(Cl)cc(C)c3[nH]2)c1 587932359 TUUWHNCXUDPADU-LLVKDONJSA-N 314.816 4.880 0 1 DJAF CCc1ccc(C(=O)CCc2nc3ccc(SC)cc3[nH]2)cc1 587956668 JVPHEGHJTQIZFL-UHFFFAOYSA-N 324.449 4.663 0 1 DJAF CC(=CCC[C@@]1(C)[C@@H]2CCC[C@@](C)(O)[C@]2(C)CC[C@H]1C)C(=O)O 2356563014 NNFYFCOVUAFSET-QQXMDYFESA-N 322.489 4.791 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@](C)(O)CC(=O)O 14446921 JOOQMFNAOHVVEP-MSJBJCGKSA-N 322.489 4.791 0 1 DJAF biogenic c1cn(CCCCCCCCCCCCn2ccnc2)cn1 49946853 NYNPLWKDXHFTDQ-UHFFFAOYSA-N 302.466 4.681 0 1 DJAF O=C(NCCCCCCc1ccccc1)Oc1ccccc1F 96269592 WTMAGUQYKJOINO-UHFFFAOYSA-N 315.388 4.717 0 1 DJAF c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)s3)nc2c1 169701620 GBTGSQKQGLNADH-UHFFFAOYSA-N 316.389 4.835 0 1 DJAF FC(F)(F)c1cccc2nc([C@H]3Cc4ccccc4S3)[nH]c12 587042790 MJGAWYVJDLVWPH-CYBMUJFWSA-N 320.339 4.971 0 1 DJAF Cc1ccc(/C=C\c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1F 587146803 XFRPLFFDABVDGA-YFHOEESVSA-N 309.388 4.873 0 1 DJAF Fc1cncc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1 587176600 ANMQRTJYEHKYFB-UHFFFAOYSA-N 321.380 4.915 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)c1ccccc1)CC2=O 587491306 WENUDVYTYOZRAD-QKKBWIMNSA-N 324.420 4.872 0 1 DJAF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@]12CC=C(C)[C@H](O)C2)C(=O)O 2356747663 NCGFVCSHBVQLHK-OMBABIOJSA-N 320.473 4.567 0 1 DJAF CC(C)=CCC[C@@H]1C2=CC[C@@H](C)c3c(O)cc(C)c(c32)O[C@H]1O 2356860376 UELXHSTUMJXXBK-ASNKJTAVSA-N 314.425 4.665 0 1 DJAF Cc1ccc2c(c1)-c1c3c(nn1C)-c1ccccc1S[C@@H]3O2 5823949 VFZJZLLVULVZED-SFHVURJKSA-N 306.390 4.559 0 1 DJAF COc1ccc2c(c1)CCC[C@H]2CCCCN1CCCCC1 13678035 UTJCIJZHTCPCLB-QGZVFWFLSA-N 301.474 4.771 0 1 DJAF CC(C)c1ccnc(SC(F)(F)c2nc3ccccc3o2)n1 73195845 KYKKZXVUIWVKNQ-UHFFFAOYSA-N 321.352 4.583 0 1 DJAF CC(C)=CCc1cccc2c1O[C@@H](c1ccc(O)cc1)CC2=O 103292574 NHNFQWGJJHAUGZ-LJQANCHMSA-N 308.377 4.607 0 1 DJAF CCCCc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587405094 JHWLKLPNBNTCEF-OAQYLSRUSA-N 323.436 4.800 0 1 DJAF CC[C@@]1(c2cc(C)sc2C)CC(=O)c2cc(C)cc(N)c2O1 587408478 BXDQERFCRYPLAU-SFHVURJKSA-N 315.438 4.526 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(CCC(C)(C)C)CC2=O 587479536 DPJUZEPJXHUCPE-LJQANCHMSA-N 304.430 4.895 0 1 DJAF Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(C(=O)O)cccc12 587637894 QKRHHIRKHGPUCZ-UHFFFAOYSA-N 319.282 4.860 0 1 DJAF Fc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 653785964 ZMDXTBIWWMDABP-UHFFFAOYSA-N 304.324 4.938 0 1 DJAF CC1=C[C@H](O)CC(C)=C[C@H](C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 1857641497 JWAKNTSAZXTFLW-WRTQPQOASA-N 320.517 4.863 0 1 DJAF COc1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc12 1857747639 ZKZIWHNFXWHRLC-UHFFFAOYSA-N 313.360 4.873 0 1 DJAF CC1=C[C@@H]2OCC(C)=C2CCC(C)=CCC[C@](C)(O)C=CC1 2356797736 OJMUCDXLECGABI-PMACEKPBSA-N 302.458 4.866 0 1 DJAF CCCC[C@H]1c2ccccc2Sc2ccc(C(=O)NC)cc21 13606097 YCPPDAJKVWTKFC-AWEZNQCLSA-N 311.450 4.833 0 1 DJAF Oc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1 13798191 PAXXIJHKIXSMOM-UHFFFAOYSA-N 313.360 4.511 0 1 DJAF C=C[C@]1(C)O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1=O 15168632 YCXYYSOMBUICDN-PYIJOLGTSA-N 304.474 4.922 0 1 DJAF biogenic O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)Oc1cccc(-c2ccccc2)c1 40939441 GZARBEQLLMRGFG-POZUXBRTSA-N 307.393 4.631 0 1 DJAF COc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1 72108940 FGRQDNIOCQTLCP-UHFFFAOYSA-N 317.344 4.779 0 1 DJAF CC(C)=CN1CCn2c(=S)[nH]c3cc(Cl)cc(c32)[C@@H]1C 101641699 NIFNGKZDXZYIAL-JTQLQIEISA-N 307.850 4.653 0 1 DJAF [17F]CC[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 101653615 LDFPQKADFLEDQV-HESMDGTGSA-N 323.431 4.609 0 1 DJAF C[C@H]1C[C@H]2CC(C)(C)CC3=C2[C@@H]2[C@@H]1CC[C@](C)(NC=O)[C@@H]2CC3 135906168 SYYCXXTWCFHRJV-KEUOQOBASA-N 315.501 4.700 0 1 DJAF Cc1cccc([C@H](OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)c1 140120810 QUZUHAATFXSDLK-JAXLGGSGSA-N 321.464 4.726 0 1 DJAF CC(C)Nc1nc(O)c2scc(-c3ccc(Cl)cc3)c2n1 299856572 CUEPWOLALPIUHY-UHFFFAOYSA-N 319.817 4.538 0 1 DJAF C[C@H](Oc1ccccc1)C(=O)c1coc2ccc(Cl)cc12 587275984 IZSQXCUCOMPXTQ-NSHDSACASA-N 300.741 4.736 0 1 DJAF COc1cccc(-c2cc([C@@H]3CO3)nc3c2oc2ccccc23)c1 587367662 YFAJQDDKXWKYAQ-SFHVURJKSA-N 317.344 4.728 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)NCc3ccccc3)c2c1 587642863 PHZPQMCYELNQEI-AWEZNQCLSA-N 320.436 4.920 0 1 DJAF COc1cc(O)cc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 587932864 RDOULEUQBIABGJ-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cc(Cl)c(Cl)nc2[nH]1 587954891 HIAFBNAXMRWETI-UHFFFAOYSA-N 320.223 4.899 0 1 DJAF COc1ccc2c(c1)[C@H](c1cccc(C3CC3)c1)N(C(C)C)CC2 962093982 QURCUZJCCZFUTB-QFIPXVFZSA-N 321.464 4.929 0 1 DJAF CC(C)(O)c1cc2c(-c3ccc4ccccc4c3)nccc2[nH]1 1772642101 RHVYJDWOEBXCBP-UHFFFAOYSA-N 302.377 4.611 0 1 DJAF CC1(C)Nc2cc(Cl)ccc2-c2[nH]c3ccccc3c(=O)c21 209982676 IEMOAXKZPIMXAO-UHFFFAOYSA-N 310.784 4.509 0 3 DJAF CC1(C)OC(=S)Nc2ccc(-c3ccc(F)c(F)c3)cc21 13488848 SMBQGFBYNMMQJM-UHFFFAOYSA-N 305.349 4.594 0 1 DJAF Clc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1Cl 13740210 AHXZDQDPYIIPTD-UHFFFAOYSA-N 315.203 4.567 0 1 DJAF Nc1ccc(/C=C/C=C/C=C/c2ccc(NCCF)cc2)cc1 36143489 FVHZSWVKULWXON-CRQXNEITSA-N 308.400 4.933 0 1 DJAF Clc1nc2ccccc2cc1[C@H]1CC(c2ccccc2)=NO1 84688972 OBWDIGOSBVLZRZ-QGZVFWFLSA-N 308.768 4.754 0 1 DJAF C[C@H]1c2ccoc2C[C@@H]2[C@@H]1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 238758542 CGLTYYYFMFIPDN-PCVPAZNZSA-N 316.441 4.863 0 1 DJAF Oc1ccc2cc(-c3ccc(O)c(C(F)(F)F)c3)ccc2c1 473112661 FYZAEHFMTZMQIM-UHFFFAOYSA-N 304.267 4.937 0 1 DJAF C[C@H]1CCc2sc(-c3nc4c(F)c(F)c(F)cc4[nH]3)cc2C1 587033192 GWOGNLLVYWAAJF-ZETCQYMHSA-N 322.355 4.834 0 1 DJAF Fc1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c1F 587084917 KFXNERTZCPGEIO-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF C[C@H]1Cc2nc3cccc4c3c(c2C[C@@H]1C)-c1ccccc1C4=O 587206271 BVPVWQVWSZIQHT-STQMWFEESA-N 313.400 4.817 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1Cl)CC2=O 587461522 KTRRNTTUNYKQKO-KRWDZBQOSA-N 316.784 4.705 0 1 DJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2C[C@@H](O)C(C)=CCC1 2356468930 VVZAWRAWPMNAAR-WTGUMLROSA-N 306.490 4.617 0 1 DJAF COc1c(O)cc(C(C)=O)c(O)c1CC=C(C)CCC=C(C)C 2356658250 LYNDCYKFYHMFSJ-UHFFFAOYSA-N 318.413 4.544 0 1 DJAF Cn1ccc2c(-c3cccc(C=O)c3)cc3c(c21)[C@H]1CC[C@H]3O1 103043986 DYKUHRUAZBUTSP-QZTJIDSGSA-N 303.361 4.564 0 3 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@H]1[C@H](O)C2 13302217 XEJHUBFVQWSNJW-QWFCFKBJSA-N 302.458 4.517 0 1 DJAF Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 28821976 IXTYIAPVUSDHLB-SQGPQFPESA-N 310.393 4.895 0 1 DJAF C[C@@H]1CCC[C@@H](C)N1CCc1cccc([C@@H](O)c2ccccc2)c1 29411114 OJYOGMQSURVNAJ-HMFYCAOWSA-N 323.480 4.574 0 1 DJAF C[C@@H](CCCCCCCCCCCC(=O)O)CCC(=O)O 38789200 KSYZCGLLQVZXFS-HNNXBMFYSA-N 300.439 4.863 0 1 DJAF Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(Cl)cc3n12 73168802 YLDDMTIJXUXGIW-UHFFFAOYSA-N 322.799 4.523 0 1 DJAF C/C(=C/CO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@H]1C 238735313 HSJZBWSHLZFUSH-NTELZIGSSA-N 320.473 4.569 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)c2ccccc21 587478523 GJBIGHFRCSQBKG-ZSEKCTLFSA-N 322.404 4.713 0 1 DJAF CC(=O)c1ccc(-c2nc3c(Cl)c4ncccc4cc3[nH]2)cc1 653825821 AQHGHNSMUVJGHM-UHFFFAOYSA-N 321.767 4.634 0 1 DJAF CCCCCC=CCC=CCCCCCC[C@@H](O)C(=O)OC 2356596044 CIOUQKGNHMSZRR-GOSISDBHSA-N 310.478 4.944 0 1 DJAF COc1ccc2c(c1)OCc1c-2ccc2c1C(C)=CC(C)(C)N2 13490448 AFIHLGIDZOZFPH-UHFFFAOYSA-N 307.393 4.862 0 1 DJAF CCO[C@@H](c1ccccc1)[C@H](SC(C)(C)C)n1ccnc1 45365341 BIKWZCDSFLMJNE-HOTGVXAUSA-N 304.459 4.691 0 1 DJAF COc1ccc([C@](C)(O)/C=C/[C@H]2C(C)=CCCC2(C)C)cc1 49066587 QBKXAOFXIKDEQA-MSSAOFOSSA-N 300.442 4.841 0 1 DJAF O=C1CCc2cc(Sc3cccc(C(F)(F)F)c3)ccc2N1 169353095 GHGJVIWJSHIOKC-UHFFFAOYSA-N 323.339 4.741 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC/C(C)=C\[C@@H]2OC1=O 169488801 CGAKBBMRMLAYMY-XOMCBGCQSA-N 316.441 4.633 0 1 DJAF CCc1oc2ccccc2c1-c1nc2cc(OC)c(F)cc2[nH]1 586902653 FBUCTNFGDJFLFM-UHFFFAOYSA-N 310.328 4.686 0 1 DJAF Fc1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c1F 587023274 HGRDWMNCIKZIQD-UHFFFAOYSA-N 319.361 4.693 0 1 DJAF Cc1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2n1 587144724 CFPJEUVBBMBHQS-UHFFFAOYSA-N 321.330 4.879 0 1 DJAF Cc1ccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(F)c1 587146446 MHRWTUICTANWDV-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF CC(C)Oc1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1 587150524 LVDJUNDXAMKDQX-YWEYNIOJSA-N 314.335 4.799 0 1 DJAF CSc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587152347 MALVBKZRJZYVCW-NEPJUHHUSA-N 316.376 4.834 0 1 DJAF CCOc1ccc(OCC)c(-c2cc3c4c(cccc4n2)CC3)c1 587214597 SWZGLRYIASUGRR-UHFFFAOYSA-N 319.404 4.798 0 1 DJAF Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521812 GJPOQGGBCCQJDG-NRFANRHFSA-N 306.405 4.754 0 1 DJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1cccc(Cl)c1 587632372 APOHPBPKEDZASY-UHFFFAOYSA-N 302.736 4.521 0 1 DJAF Cc1ccccc1-c1ccc(Cc2nc3c(C)ccnc3[nH]2)cc1 587958605 AUHZSLYEYDOOHQ-UHFFFAOYSA-N 313.404 4.833 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C 2356601141 LDVYGJZVOMMAOC-JNAXZKDPSA-N 314.425 4.537 0 1 DJAF CC[C@H]1CCCCN1C(=O)c1cc2cc3ccc(C)cc3nc2o1 428979 UBNGXMQPGLCIKQ-INIZCTEOSA-N 322.408 4.694 0 1 DJAF Cc1ccc(SCCC[C@@H](CN)c2ccc(F)cc2)cc1 27767811 BEHFTACWNMIUAO-INIZCTEOSA-N 303.446 4.749 0 1 DJAF CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 33851974 YYOHQNLEWWGIMQ-UHFFFAOYSA-N 307.422 4.544 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 34390652 AURFZBICLPNKBZ-QKSWPAOXSA-N 318.501 4.595 0 1 DJAF NC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1 66100523 AUOZLNRXVPELRP-IAQYHMDHSA-N 306.236 4.646 0 1 DJAF c1ccc(-c2cc(-c3ccncc3)cc(-c3ccsc3)n2)nc1 238809194 LXUOGSHDPMGLKE-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF CCCOc1ccc2c3cc[n+](CC)c(C)c3n(CCC)c2c1 299844724 VSKOOYXATDCURA-UHFFFAOYSA-N 311.449 4.609 0 1 DJAF c1ccc(-c2ccc3c(c2)CCN[C@@]32CCc3sccc32)cc1 962667770 MWFTVWAFDBURAD-NRFANRHFSA-N 317.457 4.751 0 1 DJAF CC(C)=CCC[C@]1(C)[C@@H](O)CC=C(C)[C@@H]1CCC(C)=CCO 2356796008 MSCAHUWJHOYPHT-UFYCRDLUSA-N 306.490 4.785 0 1 DJAF O[C@@H](c1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)cs1 61928337 BGNHYLFRPRRYMJ-HNNXBMFYSA-N 319.788 4.684 0 3 DJAF C/C=C/COc1cc(NC(=S)c2ccoc2C)ccc1Cl 13474502 IEDKKSKWMOKLRD-ONEGZZNKSA-N 321.829 4.984 0 1 DJAF C=C(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(=O)OC)CCC[C@@]21C 14410473 BKCHVXPKTRKXKJ-JBACZVJFSA-N 312.453 4.903 0 1 DJAF biogenic C[C@@H](c1ccccc1)n1cnnc1-c1cccc(Cl)c1Cl 28898142 NJTYIEGTHYCFOZ-NSHDSACASA-N 318.207 4.861 0 1 DJAF C[C@]1(c2ccc(Cl)cc2)ON=C(c2ccc(Cl)cc2)O1 40933295 YMGIYMMZVYSABB-OAHLLOKOSA-N 308.164 4.575 0 1 DJAF O[C@@]1(C(F)(F)F)CCCc2c1[nH]c1ccc(Cl)c(Cl)c21 64550000 BFVQEOVSAUKIEG-LBPRGKRZSA-N 324.129 4.561 0 1 DJAF Cc1ccc(Nc2nnc(-c3c[nH]c4ccccc34)s2)cc1 84704477 IZOAPUPCVVQJJP-UHFFFAOYSA-N 306.394 4.738 0 1 DJAF OCc1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1 587053293 BPTJLFOODYVFNM-FNORWQNLSA-N 319.191 4.532 0 1 DJAF Cc1cc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1C 587149076 GGMODILZMWEBAB-LLVKDONJSA-N 302.324 4.598 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C)CC1(C)C 587484451 SEJUOLKNLRHPAN-HXPMCKFVSA-N 302.414 4.505 0 1 DJAF CCSc1ccc(-c2nccc3[nH]c(C(C)(C)O)cc23)cc1 1772607731 GELDRULZDNKCET-UHFFFAOYSA-N 312.438 4.569 0 1 DJAF COC[C@]1(O)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@H]1C3 2356584333 BQFGIYIXNMIOIF-QWLXMNPYSA-N 320.517 4.797 0 1 DJAF CC1=CCCC(CO)=CC[C@H]2CC[C@](C)(O)[C@@H](CC1)C2(C)C 2356600347 IUPASQALDUKIAM-BJLQDIEVSA-N 306.490 4.619 0 1 DJAF CCn1cc([C@H](c2ccc(F)cc2)n2ccnc2)c2ccccc21 11687224 RHABPMUKMVYRLG-FQEVSTJZSA-N 319.383 4.635 0 1 DJAF COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)C1CCCCC1 13517792 QILYLJIMDLIORW-AWEZNQCLSA-N 301.213 4.830 0 1 DJAF c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1 13779396 FPSFVONLLBIZFK-UHFFFAOYSA-N 309.478 4.760 0 1 DJAF O=C(O)/C=C(\CCc1ccc(C(F)(F)F)cc1)c1ccccc1 42965746 SHNYYAODTRQAGP-NTCAYCPXSA-N 320.310 4.806 0 1 DJAF C[C@]1(c2ccccc2)CCN(c2cccc(Cl)c2)C(=O)O1 72116815 DBQPIDKKFFBXHS-QGZVFWFLSA-N 301.773 4.602 0 1 DJAF C1=Cc2ccccc2/C1=C(\Cc1ccncc1)Oc1ccncc1 103113627 MLTBZOABMYBZQF-QZQOTICOSA-N 312.372 4.536 0 1 DJAF O=C1[C@@]2(CC[C@]13C[C@@H]3c1ccc(F)cc1)C[C@@H]2c1ccc(F)cc1 169330318 JYSHBIPHYRHWJY-UKAVVXHISA-N 324.370 4.975 0 1 DJAF C/C1=C/CC[C@@]2(C)O[C@@]3(C)CC[C@@H]2[C@@H]3/C=C(/C(C)C)[C@@H](O)C1 238788659 NOIYQYNIHNGHQY-IUHGLJCLSA-N 304.474 4.634 0 1 DJAF Cc1ccc2c3c(cc(-c4ccccn4)nc13)-c1ccccc1C2=O 587098307 SWAHJVYLIUJNDR-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc3ccccc3cc2[nH]1 587162888 FUZUNOKFQUOYOP-LJQANCHMSA-N 319.383 4.506 0 1 DJAF Cc1c(F)c(C)c(F)c(C(=O)c2coc3ccccc23)c1F 587280960 KWNWIIRMVYWHQW-UHFFFAOYSA-N 304.267 4.698 0 1 DJAF Cc1cc(F)ccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503932 KUIZHOGYSXPIKZ-OAQYLSRUSA-N 324.395 4.894 0 1 DJAF Cc1ccc(C)c(C[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587526766 RWJLXAOQPAHCTF-SFHVURJKSA-N 320.432 4.759 0 1 DJAF Cc1c(-c2cc(F)c(O)c(F)c2)[nH]c2ccc(F)c(Cl)c12 587629251 GTYHMTUMUHCBSQ-UHFFFAOYSA-N 311.690 4.920 0 1 DJAF CCOc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2N)cc1 587630908 FESSCHXIIDIMOC-UHFFFAOYSA-N 304.752 4.608 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1ccccc1C(C)C 587635964 VEKZVHFTXOCAOX-UHFFFAOYSA-N 310.372 4.991 0 1 DJAF CC/C=C/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819758 NGPAASYDJUCEBM-JWJXHNSBSA-N 324.237 4.686 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3ccc(OC(C)C)cc3[nH]2)c1 587932919 XCTDPQCPQBFLOV-AWEZNQCLSA-N 324.424 4.705 0 1 DJAF CC(=CCO)CC[C@@H]1[C@H](CO)CC[C@H]2C(C)(C)CCC[C@]21C 2356434710 BLBVZNJLEIQZIC-DMUMMCEESA-N 308.506 4.556 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2 1494725 BGVCOQAMEPLESK-UYAOXDASSA-N 300.442 4.725 0 1 DJAF biogenic Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2c2cc(C(C)C)no2)N3C)cc1 36270990 NNUGMIGHMIYPID-QRKMNUTDSA-N 324.468 4.840 0 1 DJAF Oc1ccc(-c2cncc(NCc3ccc(Cl)cc3)c2)cc1 38213881 WCNFWGYWAMKIHV-UHFFFAOYSA-N 310.784 4.720 0 1 DJAF Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12 66252195 DTZUQYMIOUZBFU-UHFFFAOYSA-N 308.303 4.746 0 1 DJAF C[C@H](CCc1ccccc1)NCc1coc(-c2ccc(F)cc2)n1 72184857 RAABXBCWDGGCAP-OAHLLOKOSA-N 324.399 4.592 0 1 DJAF C[C@H]1C[C@H](C)CN(Cc2coc(-c3cccc4ccccc34)n2)C1 72185420 QEGSAFTXTFQAIA-HOTGVXAUSA-N 320.436 4.973 0 1 DJAF C[C@H]1OC2(CCN([C@H](C)c3ccccc3)CC2)c2ccccc21 73224294 OGVMKMWWCQCBBY-IAGOWNOFSA-N 307.437 4.830 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C 238775817 JXWIRRRZGAWCPK-JJLSJPPXSA-N 316.441 4.617 0 1 DJAF Cc1cc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2cc1F 587110214 WPPYCZWMEVGYLR-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587161249 LQLHESCAIWRIJP-NXEZZACHSA-N 322.170 4.675 0 1 DJAF Cc1c(CC(C)C)nc2cccc3c2c1-c1ccccc1C3=O 587205833 GCSJWQPCXWZAOU-UHFFFAOYSA-N 301.389 4.953 0 1 DJAF CCc1[nH]c2cc(Cl)c(F)cc2c1NC(=O)OC(C)(C)C 587631138 HOUIPFWKLOSDGB-UHFFFAOYSA-N 312.772 4.870 0 1 DJAF Cc1cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2cc1Br 587966286 CHBVLSQTYOJBOL-MWLCHTKSSA-N 305.219 4.704 0 1 DJAF Cc1ccc(C2=C(c3ccc(Cl)cc3Cl)C(=O)OC2)cc1 1857651372 QDKXGCHYNLQUSI-UHFFFAOYSA-N 319.187 4.769 0 1 DJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]32)C1 2356602576 FLCAHAJJOOEIKL-BUJXUYPKSA-N 302.458 4.533 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@H]1C(C)(C)[C@H](O)CC[C@@]21C 2356616704 CYCUDJXIJBGDKE-NSHGMRRFSA-N 302.458 4.517 0 1 DJAF Fc1ccc(OCCC2CCN(Cc3ccccc3)CC2)cc1 14957 IRGCLOHNAHIYPC-UHFFFAOYSA-N 313.416 4.507 0 1 DJAF c1ccc2c(-c3ccnc(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 1864763 CTQUYZZQMOWNFM-UHFFFAOYSA-N 310.360 4.773 0 1 DJAF Cc1cccc2cc(-c3ccccc3)c(SCCN(C)C)nc12 26379143 KOYQYHNJQITTKK-UHFFFAOYSA-N 322.477 4.864 0 1 DJAF COc1ccc(-c2nc3cc(Cl)ccc3s2)cc1OC 28567881 BWKKDJJPPJJZPI-UHFFFAOYSA-N 305.786 4.634 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)C[C@H](O)CC[C@@H]4[C@H]3CC[C@]12C 38960690 RDFMQBKOMXNOIG-SMPVXYKMSA-N 318.501 4.595 0 1 DJAF c1ccc(CCNCCN(c2ccccc2)c2ccccc2)cc1 84759521 QRLQBEGHUYUGEC-UHFFFAOYSA-N 316.448 4.657 0 1 DJAF Clc1ccc([C@@H](NC2CC2)c2ccc(-c3cn[nH]c3)cc2)cc1 103265781 MXKMQPQCKJWTCJ-IBGZPJMESA-N 323.827 4.572 0 1 DJAF Cc1oc(-c2ccsc2)nc1Cc1nc2c(C)ccc(C)c2[nH]1 587026754 HKZFABQYRNOGPC-UHFFFAOYSA-N 323.421 4.795 0 1 DJAF Cc1cnc2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc2c1 587055156 SZLKLCURCRAAJM-WAYWQWQTSA-N 304.180 4.744 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Cl)s1)CC2=O 587495344 QEHBKEALXNMLMY-CYBMUJFWSA-N 322.813 4.766 0 1 DJAF CC1(C)[C@@H]2[C@H]1CC[C@@]21NCCc2cccc(-c3ccccc3)c21 962665242 HCQBBINLUQDPLU-CBQOVEMMSA-N 303.449 4.761 0 1 DJAF C=CC(C)=CC=C[C@](C)(O)C[C@H](C=C(C)C)OC(=O)C(C)=CC 2356571819 DVOGANCJBAEQAP-ICSRJNTNSA-N 318.457 4.660 0 1 DJAF CCCCCCOc1ccc(C(=O)N[C@@H]2CCC(C)(C)C2)cc1 13864674 SPDGMSMRHOXECU-QGZVFWFLSA-N 317.473 4.954 0 1 DJAF in-vivo CN(C)[C@@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1 66251234 RRPWTJMHWMGFPI-CQSZACIVSA-N 321.251 4.618 0 1 DJAF COc1ccc(-c2nc(N)sc2CC2CCCCC2)cc1 115800959 MVVHUWAEFAEOSI-UHFFFAOYSA-N 302.443 4.524 0 1 DJAF CC(C)N1C(=O)c2ccc(-c3cc(-c4ccccc4F)no3)cc21 299856996 LSSNMTVWYSHITF-UHFFFAOYSA-N 322.339 4.516 0 1 DJAF CC(=O)c1ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2c1 587033571 JPALTCWWYSCVOR-SNVBAGLBSA-N 310.422 4.619 0 1 DJAF COc1ccc(-c2cccc(-c3nc4cccc(O)c4[nH]3)c2)cc1 587934932 IGMIOSKPYMGSFJ-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cc(F)c(F)c(F)c2[nH]1 587955153 KSJZOCCTXCKINU-UHFFFAOYSA-N 304.315 4.615 0 1 DJAF Cc1cc(C)c2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc2c1 587970873 NSFLYGRNJBZILQ-UHFFFAOYSA-N 318.420 4.609 0 1 DJAF O=C(O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1 1772658128 USDCBLMTUUPOKL-UHFFFAOYSA-N 314.344 4.595 0 1 DJAF Cc1cccc(CNc2ncncc2-c2ccccc2Cl)c1 4264584 FHUOFAYJBLCGPD-UHFFFAOYSA-N 309.800 4.718 0 1 DJAF Clc1ccc([C@@H](NCC2CCCCC2)c2cccnc2)cc1 72102716 CHDXMPOBTGDHKS-LJQANCHMSA-N 314.860 4.994 0 1 DJAF COc1ccc(-c2nc(CN[C@@H](C)CCCC(C)C)co2)cc1 72183856 CUUFMLYMBQNPLF-HNNXBMFYSA-N 316.445 4.655 0 1 DJAF Cc1cccc(C)c1Nc1nnc([C@H](O)C2CCCCC2)s1 82078286 FRRMXMBKLDYHQU-OAHLLOKOSA-N 317.458 4.512 0 1 DJAF CC(=O)c1c(C)cc2cccc(O)c2c1OCc1ccccc1 169343699 BJBSFHXWNWDFSV-UHFFFAOYSA-N 306.361 4.635 0 1 DJAF Clc1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1 299841459 ZXCGTRKDNHYALA-UHFFFAOYSA-N 305.768 4.945 0 1 DJAF C[C@H]1CCc2sc(-c3nc4c(ccc5ncccc54)[nH]3)cc2C1 587033611 KNUQAJPLNQXGGU-NSHDSACASA-N 319.433 4.964 0 1 DJAF Clc1cnc(Cl)c2[nH]c([C@H]3Cc4ccccc4S3)nc12 587044075 YPBVZVXAEJOHMI-SNVBAGLBSA-N 322.220 4.654 0 1 DJAF Cc1cc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1Cl 587151087 PVYGLTJOCFXSPU-VIFPVBQESA-N 322.742 4.943 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2ccnc(Cl)c2[nH]1 587170330 OWHHXCKRAOCPJB-SECBINFHSA-N 321.808 4.646 0 1 DJAF O=C1C[C@H]([C@@H]2C[C@@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587528253 ZVFFDQDTCDJJFL-SFHLNBCPSA-N 318.416 4.703 0 1 DJAF CC[C@]1(c2cccc(O)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531528 HBDYGTZIQFDWDI-OAQYLSRUSA-N 322.404 4.542 0 1 DJAF CN(c1ccc2c(ccn2C)c1)c1nc(Cl)nc2ccccc12 1857541792 YDVXTXSJYULUSR-UHFFFAOYSA-N 322.799 4.543 0 1 DJAF CC(C)=CCCC1=CC[C@@H](C(=O)N(C)C)[C@H](c2ccccc2)C1 1911577877 GJQRSVNXOADYKT-UXHICEINSA-N 311.469 4.941 0 1 DJAF CCCCCC=CCC=CCC=CC[C@]1(OC)C=CC(=O)O1 2356419771 CNMJVHJGBMQNPN-LJQANCHMSA-N 304.430 4.861 0 1 DJAF O[C@H]1CC[C@](c2cc3ccccc3s2)(N2CCCCC2)CC1 100799689 XCRQRSQHLAPUGC-RUCARUNLSA-N 315.482 4.517 0 1 DJAF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1 320320625 NASWQNORTUVZBP-UHFFFAOYSA-N 307.393 4.685 0 1 DJAF Clc1cnc(Cl)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12 586883850 LZIIITCXBCUAQI-UASCKYALSA-N 322.239 4.733 0 1 DJAF Cc1cc(F)c2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c2c1 587034352 SYVNGYQRWNGQTA-VIFPVBQESA-N 300.402 4.864 0 1 DJAF Cc1cc(Cl)cc2nc(-c3cc(N)cc4ccccc34)[nH]c12 587252052 RPMNEEOGNIBXLF-UHFFFAOYSA-N 307.784 4.927 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1C1CC1)CC2=O 587481613 MZVDPMGMZFRULJ-FQEVSTJZSA-N 322.404 4.929 0 1 DJAF Cc1cc(C)c2[nH]c(COc3cccc(OCC(C)C)c3)nc2c1 587565925 NAIOWYLJPQSDHX-UHFFFAOYSA-N 324.424 4.794 0 1 DJAF COc1cccc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c12 587950920 HBTOBPNGPNGGGE-ZDUSSCGKSA-N 318.376 4.865 0 1 DJAF CC/C(=C/c1nc2cc(OC)c(F)cc2[nH]1)c1ccc(C)cc1 587966039 HDKWWWOTTZUZCE-LCYFTJDESA-N 310.372 4.970 0 1 DJAF Clc1cnc(Cl)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586883847 LZIIITCXBCUAQI-KUEQOTSFSA-N 322.239 4.733 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)c(F)cc3[nH]2)c1 587161918 TUDJPFDTGCIYDK-MNOVXSKESA-N 304.727 4.766 0 1 DJAF Cc1ccc(F)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501479 BUOPDNRMZXHSDP-NRFANRHFSA-N 324.395 4.894 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccccc1F 587629489 SAVIBZAQMJZBRG-UHFFFAOYSA-N 320.726 4.660 0 1 DJAF C(=C\c1ccccc1Oc1ccccc1)\c1nc2cnccc2[nH]1 587951041 VNKRKKWNMPXSAT-KHPPLWFESA-N 313.360 4.921 0 1 DJAF Cc1c(F)ccc2c1[C@](C)(C13CC4CC(CC(C4)C1)C3)NCC2 962091107 JBRGAGHHEPIOKM-IBOPUYJASA-N 313.460 4.711 0 1 DJAF COc1cc(-c2ccccc2)c(O)c2oc3ccc(O)cc3c12 1857754350 LDWIJQBJNAZTDQ-UHFFFAOYSA-N 306.317 4.673 0 1 DJAF CO[C@]1(C)CC[C@H]([C@@](C)(O)CCC=C(C)CCC=C(C)C)O1 2356450509 WVIPNFACEKDMDZ-QYZOEREBSA-N 310.478 4.752 0 1 DJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@H](C)C=CC1 2356561580 AQENECCHXKWCKP-MDNKFWRPSA-N 304.474 4.681 0 1 DJAF O[C@H](c1ccc(F)cc1)c1nc(/C=C/c2ccccc2)cs1 61898332 UYRVHXNTVZLYIK-SCBHQAGPSA-N 311.381 4.534 0 3 DJAF CN1[C@@H](CCc2ccccc2)C=CC[C@H]1/C=C/c1ccccc1 13671749 UCDMZWGIPMAITB-XFYDLJOTSA-N 303.449 4.962 0 1 DJAF Cc1ccc([C@H](c2ccn(-c3ccccc3)c2)n2ccnc2)cc1 28233630 VJIHYQGXTXLCCZ-OAQYLSRUSA-N 313.404 4.620 0 1 DJAF NCCCCCNc1cc(-c2ccc(F)cc2)nc2ccccc12 28243793 FIKRLWLGIBYMQZ-UHFFFAOYSA-N 323.415 4.582 0 1 DJAF C[C@H]1N=C[C@]23CC[C@@H]4[C@H](CC[C@H]5CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 86024866 PCAFFYYFBMVXHW-SLZUPNPVSA-N 313.485 4.667 0 1 DJAF Clc1ccc(-c2cnc(Nc3ccc4[nH]ncc4c3)o2)cc1 96905700 XYEYSZFSZZQEOJ-UHFFFAOYSA-N 310.744 4.615 0 1 DJAF CCCc1ccc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n1 101000322 LHSDTLBODBZDKZ-PPUGGXLSSA-N 311.425 4.575 0 1 DJAF Cc1ccnc(C)c1-c1cc(-c2c(C)noc2C)cc2[nH]cnc12 219502016 PNNSPWUDQDPRGS-UHFFFAOYSA-N 318.380 4.514 0 1 DJAF CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(/C)COC(C)=O 238763015 BJRRAOBNPCAUSZ-NTTPMKNYSA-N 322.445 4.512 0 1 DJAF C/C(=C\CCC(C)C)CCCC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1 299857213 MJWOZQLPCOHBNY-MDXWTJEISA-N 322.489 4.942 0 1 DJAF Cc1c(Cl)ccc2nc(CCCCc3cccc(O)c3)[nH]c12 586896824 ZAIKUOYFCYSFGW-UHFFFAOYSA-N 314.816 4.796 0 1 DJAF Cc1cncc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587049550 MWWHHOIGPYOFPZ-NXEZZACHSA-N 318.207 4.844 0 1 DJAF Cc1cc2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc2c(C)n1 587073698 KDXJTUXGPXGBDW-UHFFFAOYSA-N 311.816 4.698 0 1 DJAF Cc1ccnc2nc(-c3sccc3-c3ccc(F)cc3)[nH]c12 587164830 CGCCDOUGWYLRSZ-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CCC1(CC1)C3 587208204 RLPSAPLZXIKUHM-UHFFFAOYSA-N 311.384 4.715 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]([C@@H](C)CC)C1)CC2=O 587486225 XDRZBBDDRWCHOT-MNVSYLFESA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(C[C@@H](C)CC)CC2=O 587487501 FIHGZLUVWWKLPT-DJJJIMSYSA-N 304.430 4.895 0 1 DJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587524285 LLSXMBIZJAXEJL-FQEVSTJZSA-N 306.405 4.889 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3cccc(F)c3[nH]2)cc1 587563904 BPEVLZQHPCKQCI-UHFFFAOYSA-N 312.388 4.969 0 1 DJAF CC(C)(C)c1cccc2[nH]c(C(=O)CCc3ccccc3)nc12 587953473 KQJTXLGXTGAHSW-UHFFFAOYSA-N 306.409 4.676 0 1 DJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(Br)c(F)cc2[nH]1 587967783 SGZKSEMJWGSETM-RKDXNWHRSA-N 309.182 4.534 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(Br)cnc3[nH]2)C1 587969644 SITFDFUOJJKIKG-NXEZZACHSA-N 322.250 4.650 0 1 DJAF O=C(CCCC1CCN(Cc2ccccc2)CC1)c1ccccc1 3814272 RDSSFJPVRUMCRS-UHFFFAOYSA-N 321.464 4.952 0 1 DJAF CCCC[C@@H]1CN(C(c2ccccc2)c2ccccc2)CC[C@H]1N 139177719 OJLIZWWFCLNTKT-NHCUHLMSSA-N 322.496 4.615 0 1 DJAF in-vivo COc1ccc(C(=O)OC/C=C(\C)CCC=C(C)C)cc1OC 238734659 HYYHRWBSWNYLPZ-RVDMUPIBSA-N 318.413 4.553 0 1 DJAF Cc1cc(C)c2[nH]c(Cc3nc(-c4ccsc4)oc3C)nc2c1 587026800 JCLCWMRFJPLDED-UHFFFAOYSA-N 323.421 4.795 0 1 DJAF Fc1c(Cl)cc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1F 587042724 LITKCMXDEKROQE-LLVKDONJSA-N 322.767 4.884 0 1 DJAF Clc1cccc(C2(c3nc4ccc5c(c4[nH]3)CCCC5)CC2)n1 587084690 RARUVOQQIUXYCU-UHFFFAOYSA-N 323.827 4.570 0 1 DJAF C[C@H](Oc1ccc(F)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587169124 STAWWISRNMICAN-VIFPVBQESA-N 324.277 4.861 0 1 DJAF COc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1SC 587216482 CBSDCDWYDYYCCF-UHFFFAOYSA-N 307.418 4.731 0 1 DJAF CNc1cccc(-c2cccc(-c3nc4cccc(O)c4[nH]3)c2)c1 587233334 NBZORXQLVJORRK-UHFFFAOYSA-N 315.376 4.644 0 1 DJAF Cc1nccc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc12 587955420 JRCDRKAYGOGGNX-SFHVURJKSA-N 313.404 4.641 0 1 DJAF CC/C(=C\c1nc2ccc([C@H](N)N=O)cc2[nH]1)c1ccc(C)cc1 587966002 FRZJPYMLQAAOGP-XSSIKURBSA-N 320.396 4.546 0 1 DJAF O=C(CCc1ccc(-c2cccc(Cl)c2)cc1)N1CCCC1 1857548490 WAQMSIBKXFIYNS-UHFFFAOYSA-N 313.828 4.562 0 1 DJAF CC1=C[C@H](O)CC(C)=C[C@@H](C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 1857641496 JWAKNTSAZXTFLW-FDKIHUSFSA-N 320.517 4.863 0 1 DJAF CCC=CC=C[C@@H](O)CC=CCCCCCCCC(=O)OC 2356313081 RYLUYAJVQTYWBR-GOSISDBHSA-N 308.462 4.720 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@H]12 2356568108 GKUVHZNURNJUHA-CNVJLJKISA-N 316.441 4.617 0 1 DJAF CC[C@@H]1CC=C[C@@H]2[C@@H](c3ccoc3)N(Cc3ccccc3)C(=O)[C@@H]21 13830205 YOTSGQVSOQZGGF-GSEOLPGOSA-N 321.420 4.582 0 1 DJAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4Cc5occc5C[C@@]43C)[C@@H]1CC[C@@H]2O 27424280 UUIOUWUAYNUKCZ-MXRBDKCISA-N 314.469 4.598 0 1 DJAF CCCN[C@H]1[C@@H](CCC)c2c(cccc2OC)C[C@H]1CCC 27736059 JEKLTWABILTIGQ-FUHIMQAGSA-N 303.490 4.920 0 1 DJAF COc1ccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c(Cl)n1 587084001 QOFQWPRKMPKUPY-UHFFFAOYSA-N 315.804 4.584 0 1 DJAF FC(F)Oc1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)cc1 587131043 VYPYWBJKTIOYLH-UHFFFAOYSA-N 314.335 4.710 0 1 DJAF Oc1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1 587146107 ZRIWDTWAZMZYKK-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCc3ccccc31)CC2=O 587478352 FUMCLTNNNHSPQR-NRFANRHFSA-N 322.404 4.542 0 1 DJAF CC(C)N(CC[C@@H](O)c1cc2ccccc2o1)Cc1ccccc1 653845083 KDNCFJNEECTASX-LJQANCHMSA-N 323.436 4.767 0 1 DJAF C=CC=C[C@@H](CCc1ccc(O)cc1)c1cc(OC)ccc1O 2356493112 JVHUHJDSTZFVKX-INIZCTEOSA-N 310.393 4.565 0 1 DJAF Cc1ccc(-c2csc([C@@H](O)c3ccc(F)cc3)n2)cc1C 61904920 SOCSFODVVZBCSP-KRWDZBQOSA-N 313.397 4.648 0 3 DJAF COc1c(C(C)C)ccc2c1CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]21C 13302188 JSUPHJSYWDZOIC-WFXMLNOXSA-N 316.485 4.820 0 1 DJAF biogenic O=C(O)CCCCCC[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1c1cccnc1 13822086 SMSRXWFVIGHRDT-BUIAKZPTSA-N 301.430 4.637 0 1 DJAF c1ccc([C@@H]2C[C@H](N(C3CC3)C3CC3)Cc3ccccc32)cc1 26824468 DNPCTTJNHXANCI-IRLDBZIGSA-N 303.449 4.760 0 1 DJAF CCCN(Cc1coc(-c2ccc(F)cc2)n1)c1ccccc1 72185501 BDRPPVOZQQJDDP-UHFFFAOYSA-N 310.372 4.897 0 1 DJAF Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)ccc1Cl 95579943 VVLPIOCURATVJJ-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF CC(C)=CCC/C(C)=C/COC(=O)c1cc(C)nn1C(C)(C)C 103204918 SVWVMWIAKBOMCH-RVDMUPIBSA-N 318.461 4.796 0 1 DJAF c1ccc(-c2cc(-c3ccco3)c3c(n2)-c2ccccc2C3)nc1 299825042 VDTQTRUCHULGAT-UHFFFAOYSA-N 310.356 4.975 0 1 DJAF Cc1c(F)ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12 587096867 CPYYRQPFPCAMAP-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF Fc1ccc(/C=C(\c2nc3cccnc3[nH]2)c2cccs2)cc1 587164292 POBFTHZNRJJHGX-KAMYIIQDSA-N 321.380 4.747 0 1 DJAF COc1ccc([C@H]2C[C@@H]2c2cc3c4c(cccc4n2)CC3)cc1 587213592 JMZNUMFBXSZJPS-MSOLQXFVSA-N 301.389 4.613 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C(C)C)cc1)O2 587406177 QNPIVXAPYAMEBF-FQEVSTJZSA-N 309.409 4.581 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C(C(C)C)C(C)C)CC2=O 587479301 CYLBDPRWPANHEP-KRWDZBQOSA-N 304.430 4.607 0 1 DJAF O=C1C[C@H]([C@H]2C[C@@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587528255 ZVFFDQDTCDJJFL-SVFBPWRDSA-N 318.416 4.703 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(-c3ccncc3)c(C(=O)OC)c2c1 587644085 MLZAWPJWSYKWOL-LBPRGKRZSA-N 308.381 4.530 0 1 DJAF CCCC(=O)c1cnc2ccc(O)cc2c1Nc1ccccc1C 13742206 OAEPPJBDGPGZQD-UHFFFAOYSA-N 320.392 4.975 0 1 DJAF CC(=O)CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 14825684 LZZPYVXBDCJNEL-UHFFFAOYSA-N 313.441 4.780 0 1 DJAF biogenic C[C@H]1[C@@H]2Cc3ccccc3[C@@]1(C)C[C@@H](CCc1ccccc1)N2C 29484365 AZVXVOCZMFYIKN-NOHMWWQBSA-N 319.492 4.842 0 1 DJAF CC[C@@]12C[C@H](O)[C@H](c3ccccc3)C[C@H]1CCc1cc(O)ccc12 40892264 GCOOQJNTLZWDDG-QTPAZIJBSA-N 322.448 4.541 0 1 DJAF CCCC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 71316826 YIWQZQNSIGNOFE-UHFFFAOYSA-N 314.772 4.887 0 1 DJAF Clc1cc(Cl)cc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1 95588734 MJNJOFYBUSUCSO-GUYCJALGSA-N 322.235 4.723 0 1 DJAF COc1ccccc1Cc1cc2c(C)ccc(C(C)C)c2oc1=O 96270885 GQLJOWDFHDEIRJ-UHFFFAOYSA-N 322.404 4.824 0 1 DJAF C[C@H](CCc1ccc(Sc2ccccc2)cc1)CC(=O)O 169321018 UOKIBTZACZPMEH-CQSZACIVSA-N 300.423 4.881 0 1 DJAF COC(C)(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 199894327 PLAWCHHGVYSNLQ-BBTUJRGHSA-N 316.485 4.569 0 1 DJAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587522702 HBNDUVSOJJUFJP-HXUWFJFHSA-N 322.404 4.589 0 1 DJAF Clc1cnc2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2c1Cl 587958941 AHVLQLBDNQISDY-QWRGUYRKSA-N 318.207 4.611 0 1 DJAF CCC[C@H](C)C[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961614263 JWRMNUOBONISTJ-LRDDRELGSA-N 322.290 4.995 0 1 DJAF O=C(/C=C/c1ccccc1)NCc1ccc(-c2ccccc2)cc1 1857763910 PLIKYIBUDFPIQL-DTQAZKPQSA-N 313.400 4.683 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H](O)CCC(C)=CC=C(C(C)C)CC1 2356805043 ZNZFXSOUYWCUBS-PMACEKPBSA-N 306.490 4.928 0 1 DJAF CNCC[C@H](Oc1cccc2ccccc12)c1cccc(C)c1 13588075 CGAIDLFOIWNVLO-FQEVSTJZSA-N 305.421 4.878 0 1 DJAF OC/C(=C/c1cccc(OCc2ccccc2)c1)c1ccccc1 13780353 GVOMQTPPDOOUJA-STZFKDTASA-N 316.400 4.799 0 1 DJAF CN(C)CCCN1CCC2(CCC3(CCCCCC3)CC2)C1 26746212 QHNRVLNYBFJDJA-UHFFFAOYSA-N 306.538 4.545 0 1 DJAF CC1(C)CC[C@H](O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]12 29487549 XUVGLDLMWDJMST-FIRLOTFOSA-N 314.469 4.635 0 1 DJAF CCCOc1ccc(-c2nc(OC(C)C)c3ccccc3n2)cc1 66129421 RRSRALWVEQKRTC-UHFFFAOYSA-N 322.408 4.873 0 1 DJAF COc1cc2ccc1Oc1ccc(cc1)CC[C@@H](O)CCCC2 238780650 DRDKFVSMQFVROP-KRWDZBQOSA-N 312.409 4.507 0 1 DJAF Cc1oc2c(c1-c1nc3ccc(C(C)(C)C)cc3[nH]1)C(=O)CCC2 586903179 GMIBLDJCPCXPLH-UHFFFAOYSA-N 322.408 4.948 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H]1CC[C@@H]3C1 586990031 HZTPDZBOVGPIIZ-MNOVXSKESA-N 313.356 4.517 0 1 DJAF Cc1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1C 587022339 YDUNGFZEHJNLOO-UHFFFAOYSA-N 319.433 4.894 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3C[C@@H]1C3(C)C)CC2=O 587480434 KGYJRCPBZOEQJM-TUIFFPIZSA-N 314.425 4.505 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3ncccc3C)c2c1 587640530 AVSJTZSTOCTUJI-LBPRGKRZSA-N 321.424 4.946 0 1 DJAF Fc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1F 587968515 UFWFOSIVPSRCJR-UHFFFAOYSA-N 300.352 4.681 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(CO)CCCC(C)(C)[C@@H]1CC2 13302365 NKGGFTFDYGTUSL-AZUAARDMSA-N 302.458 4.518 0 1 DJAF biogenic CCc1c(C)ccc2c1CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 13400063 HNYVVCMRVKCFBB-DFQSSKMNSA-N 300.442 4.652 0 1 DJAF biogenic Cc1cc(C(=O)c2c(N)sc3c2CCC3)cc2ccccc12 13493372 DCRRUKPTDRXVFM-UHFFFAOYSA-N 307.418 4.512 0 1 DJAF Cc1ccc([C@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)cc1 29135849 FFMUDELSZJEJKF-GOSISDBHSA-N 302.373 4.898 0 1 DJAF CC1(C)C=Cc2cc([C@H](c3ccccc3)n3ccnc3)ccc2O1 72182022 PXDKEPHVEHJENL-FQEVSTJZSA-N 316.404 4.705 0 1 DJAF Cc1ccccc1O[C@@H](CC1CNC1)c1ccc(Cl)c(F)c1 299833972 AVYVBCVILBXGLV-SFHVURJKSA-N 319.807 4.517 0 1 DJAF Fc1cc(F)c2nc(-c3ccc(-c4nccs4)s3)[nH]c2c1 587024115 VYXQVJTWCOPNPA-UHFFFAOYSA-N 319.361 4.693 0 1 DJAF Oc1ccc2scc(-c3nc4cccc(Cl)c4[nH]3)c2c1 587033594 XWMAAGMWJPSPEA-UHFFFAOYSA-N 300.770 4.804 0 1 DJAF Cc1cc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2c(C)n1 587073163 DRXYWWRZRIGYKB-UHFFFAOYSA-N 311.816 4.502 0 1 DJAF Cc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)nc1 587105474 ABUCVYWILRZTPK-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF C[C@@]1(CCC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587500888 QHXAWQLCEWNBJP-MRXNPFEDSA-N 312.331 4.632 0 1 DJAF O=C1CC2(Oc3c1ccc1c3CCCC1)C1CCCC2CCC1 587529323 NSIGTTXEFZADGH-UHFFFAOYSA-N 310.437 4.870 0 1 DJAF CC(C)C(=O)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587628435 KUAQLHOBYROABY-UHFFFAOYSA-N 307.674 4.818 0 1 DJAF CCC(C)(C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817222 ALTBKHZSFPESCL-LKFCYVNXSA-N 314.242 4.600 0 1 DJAF CN(C)CCCNc1ccc(-c2cc(Cl)cc(Cl)c2)o1 1772632890 PPRRBRXSVFONHP-UHFFFAOYSA-N 313.228 4.617 0 1 DJAF COc1cccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)c1 1857536155 QKDWKEBEXXTPKF-UHFFFAOYSA-N 318.351 4.816 0 1 DJAF CC=C(C)C(=O)OCc1c(C)coc1Cc1cccc(C)c1C 2356565770 KPKYGFYBRSEOLB-UHFFFAOYSA-N 312.409 4.805 0 1 DJAF COc1ccc2c(c1CC=C(C)C)O[C@@H]1c3ccccc3OC[C@@H]21 2356696701 MKIHYOVWIQYBNY-LAUBAEHRSA-N 322.404 4.814 0 1 DJAF CCCC=CCC=CCC[C@H](O)CCCCCCC(=O)OC 2356737466 SVVJHZVKJUTXBA-SFHVURJKSA-N 310.478 4.944 0 1 DJAF CC(C)Nc1nc(Nc2ccccc2Cl)c2sccc2n1 61896445 YTMCFPACKYSTIV-UHFFFAOYSA-N 318.833 4.909 0 3 DJAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cc(F)cc1[C@H]3O 26662420 TVLDOKOBXPYHMO-SFHVURJKSA-N 313.347 4.634 0 1 DJAF CC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12 40874356 QTOLHRDDANXQPI-STZQEDGTSA-N 322.448 4.674 0 1 DJAF COc1ccccc1[C@@](C)(O)/C=C/[C@H]1C(C)=CCCC1(C)C 49049788 VEOKWXLIWMWFHD-CUKJBUFASA-N 300.442 4.841 0 1 DJAF c1ccc(CN[C@H]2CC[C@@H](c3c[nH]c4ccccc43)CC2)cc1 100805702 CVIYUDXPBSTXOK-IYARVYRRSA-N 304.437 4.984 0 1 DJAF Clc1cnc(Cl)c(Cc2cc3c4c(cccc4n2)CC3)c1 587209222 KKDNTJRLSHVAJD-UHFFFAOYSA-N 315.203 4.626 0 1 DJAF Cc1ccccc1COc1ccccc1-c1nc2cccnc2o1 1772585956 IWDAAYPMURJDQJ-UHFFFAOYSA-N 316.360 4.777 0 1 DJAF CCCCCCOc1cc(C)c(C(=O)CC[N@@]2C[C@H]2C)c(C)c1 1857534373 WGCCZKHMIDCARA-UTKZUKDTSA-N 317.473 4.539 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@](O)(C(C)C)CCC(C)=CCC1 2356652720 NUOXLOLARGRCGE-PMACEKPBSA-N 306.490 4.928 0 1 DJAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1cc(F)cc(F)c1[C@H]3O 26657247 FHKNTLPINYLAFY-SFHVURJKSA-N 313.347 4.634 0 1 DJAF CC(/C=C/C(=O)O)=C\[C@@H](C)Oc1cccc(Cc2ccccc2)c1 66111826 JSOBVALNEBVGKW-LMSJIMFHSA-N 322.404 4.632 0 1 DJAF c1ccc(-c2cn(C(c3ccccc3)c3ccccc3)nn2)cc1 72181917 YRFDSWLKCNPKCM-UHFFFAOYSA-N 311.388 4.583 0 1 DJAF CC(C)=CCC/C(C)=C/COc1ccc(CCC(=O)O)cc1 96905739 BTEDRISYDKDIEZ-DTQAZKPQSA-N 302.414 4.775 0 1 DJAF CCOc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1 112964037 NRWYNZCPPPXSSZ-UHFFFAOYSA-N 324.401 4.750 0 1 DJAF C[C@@H](c1nc2cccc(F)c2[nH]1)c1ccccc1C(F)(F)F 587097474 IXMSEBQMMSDXCI-SECBINFHSA-N 308.278 4.873 0 1 DJAF Clc1ccc2c(c1)-c1nc3cccc4c3c(c1CCN2)CC4 587209531 QPAUEMPPFUSFTB-UHFFFAOYSA-N 306.796 4.622 0 1 DJAF CCCCC[C@H]1c2nc3cccc4c3c(c2C[C@@H]1CC(=O)O)CC4 587215230 JVISLIDXMDJLOB-HUUCEWRRSA-N 323.436 4.644 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccccc1)CC2=O 587491263 VJQRBHCMDIMOMD-FQEVSTJZSA-N 310.393 4.615 0 1 DJAF CC/C=C(\C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819331 LTHJFKCPORGEQI-YQECXEGHSA-N 312.226 4.520 0 1 DJAF Clc1cnc2[nH]c(Cc3cccc(-c4ccccc4)c3)nc2c1 587961507 KYVUZKCWOOOIDX-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF Fc1ccc2[nH]c(-c3cccc([C@H]4C[C@@H]5CC[C@H](C4)N5)c3)cc2c1 618017388 PEWPUYNOGSRIOV-OHFIKTQHSA-N 320.411 4.972 0 1 DJAF CCC=C[C@@H](CC)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356433490 KQEJJCDYCOPPSL-DNVCBOLYSA-N 306.446 4.941 0 1 DJAF CC1=CCCC(C)=CC=C(C(C)C)[C@H](O)C[C@@](C)(O)C=CC1 2356523724 CARDWPJQSUSFMN-UXHICEINSA-N 304.474 4.704 0 1 DJAF CC1(C)C[C@@H](N(CCc2ccccc2)Cc2ccccc2)CCO1 1250869 GAKCBJCFHBDGKB-NRFANRHFSA-N 323.480 4.689 0 3 DJAF COC(C)(C)CCC[C@@H](C)C/C=C/C(C)=C/C(=O)NC(C)C 29309015 ISZVVEHLLQTZBZ-UQHDCKCOSA-N 309.494 4.635 0 1 DJAF Cc1cc(N2CCCCC2)cc(C)c1NC(=O)CC(C)(C)C 207446380 OMLLKKUGXYTMMZ-UHFFFAOYSA-N 302.462 4.668 0 1 DJAF Clc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c(Cl)n1 586882744 AUZLULHMDDXTBW-MLQVYSHPSA-N 322.239 4.733 0 1 DJAF O=C1C[C@H](C2(c3ccccc3)CC2)Oc2c1ccc1c2CCCC1 587527989 YIDYVUNJJQJQSJ-HXUWFJFHSA-N 318.416 4.631 0 1 DJAF CSc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587533354 SHCXUYYVERFWNP-IBGZPJMESA-N 324.445 4.994 0 1 DJAF CCC[C@@H](c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(C)C 587954869 HBICXRNAOHRJQY-LLVKDONJSA-N 308.809 4.543 0 1 DJAF Cc1cccc([C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)c1C 963113393 TVDZKXODIQRAAF-RXVVDRJESA-N 309.428 4.727 0 1 DJAF CN(C)CC/C=C1\c2ccc(Cl)cc2COc2ccccc21 1857766105 NQFNLIFFBBMLQZ-REZTVBANSA-N 313.828 4.616 0 1 DJAF Cc1ccc(Oc2cc(C)c(C)cc2Cl)c(CC(=O)O)c1 28766995 FHMMDURXXOZJHU-UHFFFAOYSA-N 304.773 4.685 0 1 DJAF Clc1cccc(CNc2ncnc3ccc(Cl)cc23)c1 49033021 RJVCFPOFDWEFIH-UHFFFAOYSA-N 304.180 4.549 0 1 DJAF O=C(O)CCCCCC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1cccnc1 100021676 SMSRXWFVIGHRDT-MRHSLFKSSA-N 301.430 4.637 0 1 DJAF C[C@@H](CCCCCCCC(=O)O)CCCCCCC(=O)O 102184906 AUZCEKNHWOIGQH-HNNXBMFYSA-N 300.439 4.863 0 1 DJAF C[C@H](CCCNC(C)(C)C)Nc1ccnc2cc(Cl)ccc12 299835152 KPNJIMMNBGMVOJ-CYBMUJFWSA-N 319.880 4.857 0 1 DJAF CCc1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1CC 586880332 XTISJPMRMJSSEW-UHFFFAOYSA-N 322.305 4.911 0 1 DJAF Brc1ccc(Cc2cnc3cccc4c3c2CC4)cc1 587206938 AONAZRNRYWFPJE-UHFFFAOYSA-N 324.221 4.687 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1C[C@H]3CC[C@H]1C3)CC2=O 587491737 YUTVVPRYMUHJBQ-LVUHPAMQSA-N 314.425 4.505 0 1 DJAF CC/C=C\C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817240 AOTLFARHYYLNTJ-ACTWMTSASA-N 312.226 4.520 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(C)cnc(Cl)c2[nH]1 587951237 GIOIZWROHQDWNX-UHTWSYAYSA-N 321.852 4.966 0 1 DJAF COc1cc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2cc1OC 587968822 GERHPPDTXDJIQA-VXGBXAGGSA-N 302.418 4.510 0 1 DJAF c1ccc(NCc2ccc(Sc3nc4ccccc4[nH]3)o2)cc1 1857579287 FEUXPPDZIRWQTA-UHFFFAOYSA-N 321.405 4.919 0 1 DJAF C[C@@H]1C[C@@H]2CC(C)(C)C=C3CC[C@@H]4[C@@H]([C@@H]32)[C@@H]1CC[C@]4(C)NC=O 2356702660 NYKQFGWZCBGFEZ-KXRRLSRVSA-N 315.501 4.556 0 1 DJAF c1coc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1 36380613 DQBNMNSFJFXDRV-UHFFFAOYSA-N 307.378 4.563 0 1 DJAF Cc1cccc(NC(=O)c2cccc(/C=C/c3ccccc3)c2)n1 40563913 ZRZFHIFLYWBCKZ-BUHFOSPRSA-N 314.388 4.813 0 1 DJAF c1ccc(C(c2ccccc2)n2cc(C3CCCCC3)nn2)cc1 72181916 CRBCJGDMFIERAV-UHFFFAOYSA-N 317.436 4.964 0 1 DJAF Fc1cc2nc(CCc3cc4ccccc4o3)[nH]c2c(F)c1F 586904087 PQICVIAMTACLOI-UHFFFAOYSA-N 316.282 4.512 0 1 DJAF Cc1nc2ccc(O)c3c2c(c1CC(C)C)-c1ccccc1C3=O 586990347 BOUMBEVBOXNCRO-UHFFFAOYSA-N 317.388 4.659 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc4ncccc4c3[nH]2)c1 587161884 SIXSJHOAQQFSGQ-CABCVRRESA-N 303.340 4.521 0 1 DJAF COc1ccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c2c1 587236607 BFODSZUBCYLLEN-UHFFFAOYSA-N 321.424 4.761 0 1 DJAF Cc1ccc(F)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501481 BUOPDNRMZXHSDP-OAQYLSRUSA-N 324.395 4.894 0 1 DJAF O=C1C[C@H](c2c[nH]c3ccccc23)Oc2c1ccc1c2CCCC1 587527666 UVUGYNMJBDOULE-HXUWFJFHSA-N 317.388 4.753 0 1 DJAF Fc1cccc2[nH]c(C(F)(F)F)c(-c3nc4ccccc4[nH]3)c12 587633816 NBSRXLGNAWDDBS-UHFFFAOYSA-N 319.261 4.869 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(C)c(C)cc2[nH]1 587928902 DJQURQKNDFGFTK-FOIQADDNSA-N 306.409 4.634 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cc(C)c(C)o2)N1 962955449 SGIJUJPHADIYEW-XOBRGWDASA-N 308.425 4.566 0 1 DJAF Fc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 1772600062 ISFYTUFWAZIQML-UHFFFAOYSA-N 316.339 4.575 0 1 DJAF Nc1oc2cnc(Cl)cc2c1Nc1ccc(F)c(Cl)c1 1857652862 XRKNWZFHCOFEGR-UHFFFAOYSA-N 312.131 4.600 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]21 2356487941 SDNCUWYLZFLTRE-NZODBCNPSA-N 320.473 4.567 0 1 DJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 2356602577 FLCAHAJJOOEIKL-JMCXLBPQSA-N 302.458 4.533 0 1 DJAF Cn1c(-c2cccnc2)cc2cnc(Nc3cccc(F)c3)cc21 74372979 SRVZNDMPNPAOKX-UHFFFAOYSA-N 318.355 4.518 0 3 DJAF Cc1cc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2 217115 MSJOXTOGWIHXFV-SFHVURJKSA-N 321.811 4.959 0 1 DJAF CN1CCC2(CC1)S[C@H](c1ccccc1)c1ccc(F)cc12 27883641 WGIUSTJZWTZONI-GOSISDBHSA-N 313.441 4.583 0 1 DJAF Nc1cc(Cl)ccc1-c1cnc2n[nH]c(-c3ccccc3)c2c1 139110536 AOBNRPUQHJBAPS-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF CC[C@@]1(C)C[C@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586887754 HSDMIIOAGYPBFH-MADCSZMMSA-N 319.277 4.516 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4cc(Cl)cnc4[nH]3)c2)cc1 586899071 SCSACUTWLOTXIO-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@@H](C1CC1)C4)-c1ccccc1C2=O 587100027 DIYWQNFAZRMYNE-MRXNPFEDSA-N 311.384 4.804 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cncc(Cl)c2[nH]1 587952278 NYPKCSIWOKEJTL-WDMOLILDSA-N 307.825 4.658 0 1 DJAF CN1CCCC[C@@H]1CC1(c2cccs2)SCCCS1 13554196 PIQAHPVTHFYANL-CYBMUJFWSA-N 313.557 4.645 0 1 DJAF O[C@@H]1CCCN(C2(c3cc4ccccc4s3)CCCCC2)C1 13606650 LSYQRKJVSGIFQJ-MRXNPFEDSA-N 315.482 4.517 0 1 DJAF CC[C@@H](NC(=O)Nc1cccc2cnccc12)c1ccccc1 14973698 MDUZRJXYUICAEF-QGZVFWFLSA-N 305.381 4.508 0 1 DJAF in-vivo CCCCC/C=C/C/C=C/C/C=C/C[C@H](O)[C@H]1CCCC(=O)O1 238735189 FVXUUVSFGPLNBJ-BUSOZCJTSA-N 320.473 4.862 0 1 DJAF c1ccc2oc(CCc3nc4ccc5c(c4[nH]3)CCCC5)cc2c1 586907693 NXEXGAWZPWVCJU-UHFFFAOYSA-N 316.404 4.973 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1CC)CC2=O 587483281 QANROTVIGMVOKN-YJYMSZOUSA-N 302.414 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H](CC)c1ccccc1)CC2=O 587490199 SBIWEIGGTNJZKJ-QRWLVFNGSA-N 324.420 4.872 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)sc1C)CC2=O 587493508 RONVGBMVYGTEDU-QGZVFWFLSA-N 316.422 4.730 0 1 DJAF Clc1cc(Br)cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12 587967537 PKGUCELFXFMVFO-QXFUBDJGSA-N 323.621 4.658 0 1 DJAF CCC(CC)[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962715042 SITGHGPXNUWXPH-DNVCBOLYSA-N 321.505 4.841 0 1 DJAF CC1=CCC[C@](C)(O)[C@H]2C=C(C(C)C)[C@@H](CC(C)=CCC1)O2 2356307478 YMMVBEODHQISIY-AQNXPRMDSA-N 304.474 4.944 0 1 DJAF COC(=O)c1ccc2nc(C3CCCCC3)c3c(c2c1)CCC3 12477672 DLFOWOMJDFYXPC-UHFFFAOYSA-N 309.409 4.558 0 3 DJAF CC1CCC2(CC1)CC[C@@H]2NCc1ccc(Br)cc1 205708855 ILMSKZIDSRSCFH-PWZRNIHTSA-N 322.290 4.898 0 3 DJAF O=c1[nH]c2cc(Nc3ccccc3)ccc2n1CC1CCCCC1 3942715 IZIMAGCMPRMNOP-UHFFFAOYSA-N 321.424 4.654 0 1 DJAF CN(C)CCC[C@]1(C)Oc2ccccc2Sc2ccccc21 5747931 NLABLPVBJBTVIV-IBGZPJMESA-N 313.466 4.787 0 1 DJAF COC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1 14505050 KSSYIBXTLHIBBX-OZZAOFPBSA-N 314.425 4.944 0 1 DJAF endogenous,in-man OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cc[nH]c1 27424877 FTFCYXPDPAJHSU-UHFFFAOYSA-N 318.203 4.606 0 1 DJAF COc1cc2c(cc1NC=O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12 49032685 IVNUGAUUAGAXJU-MQJTVSLUSA-N 313.441 4.510 0 1 DJAF Cc1cccc(O[C@@H](CC2CNC2)c2ccc(Cl)c(F)c2)c1 299839031 PMFYWAOJTSDFLF-SFHVURJKSA-N 319.807 4.517 0 1 DJAF Clc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1 587037730 XRHIWDOLNXBDEA-ZDUSSCGKSA-N 306.843 4.657 0 1 DJAF Cc1cccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c12 587060622 KKUMTVWEOKPFBM-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF CSc1ccc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c2c1 587095707 RRHAQZRSTBNRND-UHFFFAOYSA-N 323.343 4.553 0 1 DJAF Fc1ccc2c(-c3nc4c(Cl)cnc(Cl)c4[nH]3)coc2c1 587174673 LOJFOVGQNBNIFH-UHFFFAOYSA-N 322.126 4.817 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC(C)(C)c3ccccc31)O2 587408112 MJOOKGYHHPANHW-NRFANRHFSA-N 321.420 4.509 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3occc13)CC2=O 587476372 BSUXCZSDARVSSY-IBGZPJMESA-N 322.360 4.797 0 1 DJAF N/C(=C/c1nc(-c2cccc(Cl)c2)cs1)c1ccccc1 587921407 WPQBIFOYQKGEGW-XNTDXEJSSA-N 312.825 4.920 0 1 DJAF C/C(=C/c1nc2cc(C(F)(F)F)cnc2[nH]1)C1CCCCC1 587966691 DWKXXTVLVKMVRJ-YFHOEESVSA-N 309.335 4.960 0 1 DJAF CC(C)=CCc1ccc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 1857769083 LEPMBMWNXLJFOM-GOSISDBHSA-N 308.377 4.607 0 1 DJAF CCCCN(CCCC)Cc1cc(=O)oc2cc(C)cc(C)c12 95603373 QMRPATRQGWRQMB-UHFFFAOYSA-N 315.457 4.812 0 3 DJAF Cc1cc(Cl)cc(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1 28474247 UNFMFGPJIOAXBQ-UHFFFAOYSA-N 312.825 4.925 0 1 DJAF Cc1cc2c(C)ccc(-c3c(C)[nH]c4cccc(CO)c34)c2[nH]1 39004125 SBTXBKCHDDDFJM-UHFFFAOYSA-N 304.393 4.734 0 1 DJAF CCCCCCN1CCc2c(c3cc(Cl)ccc3n2C)C1 71340446 HGAGLAXDYXWAJJ-UHFFFAOYSA-N 304.865 4.770 0 1 DJAF C(=C/c1ccccc1)\CN1[C@@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2 100753523 IAERDBQBVRZFGA-XZZMKDACSA-N 314.432 4.943 0 1 DJAF Cc1cc([C@@H]2[C@H]3CC[C@H](C[C@H]2c2ccc(F)cc2)S3)on1 101388756 LXAGRMZFEDEAAM-YALNPMBYSA-N 303.402 4.657 0 1 DJAF Cc1ccc(COc2ccc(Br)cc2CN=O)cc1 169690441 AVPPVHSODZAABU-UHFFFAOYSA-N 320.186 4.603 0 1 DJAF CCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1 473134935 JVDRIVDKDVTZEX-UHFFFAOYSA-N 318.380 4.623 0 1 DJAF CCn1cccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104398 GROBIBWCROUNRQ-UHFFFAOYSA-N 324.383 4.935 0 1 DJAF CCCC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810098 BUZGEQYZFRPMST-ZUZCIYMTSA-N 314.242 4.528 0 1 DJAF C1=C[C@@H]2C[C@H]1C[C@H]2c1nc2ccc(OCc3ccccc3)cc2[nH]1 587966995 JLQHKHAYXDQFDC-LZLYRXPVSA-N 316.404 4.822 0 1 DJAF CC(C)(C)C(=O)C[C@@]1(C)NCCc2cccc(-c3ccccc3)c21 962666468 JYSOVXVUAWOKSB-JOCHJYFZSA-N 321.464 4.720 0 1 DJAF C[C@H]1CC[C@@H](Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1 1772657128 BRYAHHOYXGGFHQ-OTVXOJSOSA-N 306.413 4.616 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1CC2 13302087 PRYXPGFZVGZNBL-ADLFWFRXSA-N 302.458 4.517 0 1 DJAF CCCCOc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 13491193 CFRCJBWAEQSCHB-UHFFFAOYSA-N 308.377 4.947 0 1 DJAF in-vivo COc1ccc2cccc(CCCN3CCCC(C)(C)C3)c2c1 28711312 HESVMPNRMUPHTK-UHFFFAOYSA-N 311.469 4.903 0 1 DJAF CCCCCCOc1ccc(C(=O)[C@H](CN(C)C)C(C)C)cc1 43022208 QXUOIARNVDAWBZ-LJQANCHMSA-N 319.489 4.662 0 1 DJAF CCCCc1ccc2nc(NC(=O)c3ccsc3)sc2c1 72120058 ZGEIRFTZEBUQET-UHFFFAOYSA-N 316.451 4.953 0 1 DJAF CC(C)=C[C@H]1C[C@H](C)[C@H]2C[C@H](O)[C@H](C)[C@H]3C(O)=CC(C)=C[C@@]123 135939984 YMVUWZJKMWBTFR-STOLFRJFSA-N 302.458 4.630 0 1 DJAF COc1cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2cc1Cl 586884483 IKTNGYYYOKNVRE-DJJJIMSYSA-N 324.811 4.596 0 1 DJAF Cc1cc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2cc1Cl 587195770 MJGRAQBWVZPITG-LBPRGKRZSA-N 313.832 4.743 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C1(C)CCCCC1)CC2=O 587484611 SZHFGGWJGRWWQK-KRWDZBQOSA-N 302.414 4.649 0 1 DJAF CCC/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587822016 ZGVXBIMCMMCEKB-OQBBCFCASA-N 312.226 4.520 0 1 DJAF COCC1(c2nc(-c3ccc(SC)cc3)cs2)CCC1 587925079 NHRVTHOPUNMOAF-UHFFFAOYSA-N 305.468 4.600 0 1 DJAF COc1ccc([C@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1 587935702 IOPMTELDHHVBGF-FQEVSTJZSA-N 314.388 4.752 0 1 DJAF C(=C/c1cccc2ccccc12)\c1nc2cc3c(cc2[nH]1)OCO3 587966373 BRDYYFMJAAPWRX-CMDGGOBGSA-N 314.344 4.615 0 1 DJAF Cc1cc(Br)c2[nH]c([C@@H]3CC=CC[C@H]3C)nc2c1 587967598 QIYUNFOHNAZLOT-GHMZBOCLSA-N 305.219 4.704 0 1 DJAF Fc1ccc(NCCNc2ccnc3cc(Cl)ccc23)cc1 1772585034 QHKRAGNRICAVPV-UHFFFAOYSA-N 315.779 4.551 0 1 DJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CC[C@]1(C)C(C)=CCC[C@@H]1C 2356451334 BYJYGZSPMBBOKE-FFZOFVMBSA-N 318.457 4.677 0 1 DJAF CCCCC[C@H]1C=C(C=C2N=C(c3ccc[nH]3)C=C2OC)N=C1C 2356664752 HCOLPNRPCMFHOH-HNNXBMFYSA-N 323.440 4.787 0 1 DJAF CC(=O)C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 15119171 SJAXSVWJQZVKSD-UHFFFAOYSA-N 302.377 4.544 0 1 DJAF biogenic Cc1cc2c(s1)CN(C)C[C@H]2c1ccc(C(F)(F)F)cc1 38157527 IOVFGRMPQXQOBE-AWEZNQCLSA-N 311.372 4.653 0 1 DJAF CC(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1 64549974 KNGLSCNMRXDKCT-UHFFFAOYSA-N 315.369 4.576 0 1 DJAF CCC(=O)C(CCCCCCc1ccccc1OC)C(=O)CC 138203193 UDVVUUMBQIQRKD-UHFFFAOYSA-N 318.457 4.763 0 1 DJAF Cn1ccc2cc(-c3ccc4oc(N5CCCC5)nc4c3)ccc21 140473382 WNQNEAHDERILFU-UHFFFAOYSA-N 317.392 4.587 0 1 DJAF c1cnc2ccc3nc(CSCc4ccsc4)[nH]c3c2c1 587025099 GPAMABUZLKUWDD-UHFFFAOYSA-N 311.435 4.606 0 1 DJAF Clc1ccc(CN2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 587076412 LTTWJSTUUCSEGB-QGZVFWFLSA-N 311.816 4.553 0 1 DJAF Cc1ccc2c(ccc3nc([C@H](C)Oc4ccc(F)cc4)[nH]c32)n1 587169524 YIIWWQNYNAOUKW-LBPRGKRZSA-N 321.355 4.699 0 1 DJAF C[C@@]1(c2cccc(-n3cccc3)c2)NCCc2cc(Cl)ccc21 963391220 QILCWFOJHNIWIN-FQEVSTJZSA-N 322.839 4.540 0 1 DJAF COc1ccc2[nH]c(C(=O)c3cc4cccc(Cl)c4[nH]3)cc2c1 13687714 MPXKBDLMPUHSQQ-UHFFFAOYSA-N 324.767 4.542 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3COC(=O)C3=CC[C@H]21 14714380 DCFIJMVSAFTYKV-ZGMAETJZSA-N 302.458 4.738 0 1 DJAF COc1ccc(-c2nc(C)sc2-c2ccc(OC)cc2)cc1 23386339 XBPHWPQFUOTPOG-UHFFFAOYSA-N 311.406 4.803 0 1 DJAF O=C(O)CCCC/C=C\C[C@H]1[C@@H](c2cccnc2)[C@H]2CC[C@@H]1C2 29474753 NRVPPQKYPDXKRA-JHFACRPRSA-N 313.441 4.803 0 1 DJAF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 34319603 OZUIPNMWFGWFOM-WSVRAQSBSA-N 304.474 4.613 0 1 DJAF CCc1ccc(O[C@H](CCn2ccnc2)c2ccc(C)cc2)cc1 40391939 MDBSWRMRWMBEDO-OAQYLSRUSA-N 320.436 4.964 0 1 DJAF FC(F)(F)c1ccc(O[C@H]2CCCC[C@@H]2Cn2ccnc2)cc1 40861465 COFDNGLFIOANBW-CJNGLKHVSA-N 324.346 4.540 0 1 DJAF CCCCCCOc1ccc(-n2cnnc2CCCCC)cc1 103275004 BONXZCTZYZPUCP-UHFFFAOYSA-N 315.461 4.959 0 1 DJAF CCC(=O)[C@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C(CC)CC)cc1)N2 195183790 XRABBHXHIQAWAC-RCLSDMTESA-N 313.485 4.793 0 1 DJAF CC1=CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O 587101992 YGQLQALSFCRMKK-UHFFFAOYSA-N 311.384 4.800 0 1 DJAF Cc1cc(F)c2[nH]c(-c3ccc(Br)cc3F)nc2c1 587142706 LREMEAOXNXWLRK-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF COc1cccc(-c2cc(CN=O)nc3c2oc2ccccc23)c1 587360211 LSZSAIFJBVANKD-UHFFFAOYSA-N 318.332 4.923 0 1 DJAF O=C1C[C@]2(CCC[C@@H]2CCCF)Oc2c1ccc1c2CCCC1 587501259 BBJUKSQHCYZKBP-QRWLVFNGSA-N 316.416 4.819 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C3CC(F)(F)C3)c(C(=O)OC)c2c1 587641500 JNRCVYOLYRSCJR-JTQLQIEISA-N 321.367 4.981 0 1 DJAF Cc1nc2ccccc2c2oc(C(=O)N[C@H]3CCCC[C@H]3C)cc12 4902728 DPTGIFFEZWRUOM-WBMJQRKESA-N 322.408 4.598 0 1 DJAF COc1ccc2ccccc2c1CN(C)C/C=C/c1ccccc1 28247222 DESRDVRWFDUMTE-DHZHZOJOSA-N 317.432 4.994 0 1 DJAF CCC(=O)C(Cc1ccc(/C=C/c2ccccc2)cc1)C(=O)CC 34075122 BFXUOMUQXURAIG-ZHACJKMWSA-N 320.432 4.974 0 1 DJAF CC(C)CSc1nc(CC2CCCCC2)c(C(C)C)c(=O)[nH]1 66099841 BCXHXWCNFIFXEJ-UHFFFAOYSA-N 322.518 4.764 0 1 DJAF CN1[C@H]2Cc3ccccc3[C@@](C)(C2)C[C@@]1(C)Cc1ccccc1 169312990 WPWPWUOESNURAZ-ILWGZMRPSA-N 305.465 4.596 0 1 DJAF CC(C)(C)c1cc(N)c(-c2cc3c4c(cccc4n2)CC3)s1 587217807 ZPECQHNZBNIYRD-UHFFFAOYSA-N 308.450 4.942 0 1 DJAF O=C1C[C@@]2(CCc3cc(F)ccc32)Oc2c1ccc1c2CCCC1 587504437 HFQXGHDEMHJKIM-OAQYLSRUSA-N 322.379 4.511 0 1 DJAF C[C@@]1(c2ccc(S)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531917 JVLFKJLJJPDIGU-FQEVSTJZSA-N 324.445 4.735 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCc1ccccc12 963230275 PCTJUAJTUSYNHX-VGSWGCGISA-N 305.465 4.923 0 1 DJAF Cc1cccc(C(=O)n2cc(-c3ccsc3)c3cccnc32)c1 1857651449 LAWAILOQVQXLPH-UHFFFAOYSA-N 318.401 4.762 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3CO[C@H](O)[C@H]3[C@H]21 2356391754 CHAVWXSUVDIUSK-FLNBYBTLSA-N 302.458 4.616 0 1 DJAF CC(C)(C)Nc1scc(-c2ccccc2)[n+]1-c1ccccc1 3190910 NDLSHQYAUPEVDO-UHFFFAOYSA-O 309.458 4.902 0 3 DJAF COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1C 1482604 LRRNXUOMUQEWTP-UHFFFAOYSA-N 304.393 4.554 0 1 DJAF C[C@H](CO)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 1585262 HHUCTBWMRRWQII-CFSSXQINSA-N 302.458 4.518 0 1 DJAF biogenic CCc1cc2c(cc1OC)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 15205122 DBCCBGJAULLWPM-UYAOXDASSA-N 300.442 4.928 0 1 DJAF biogenic CCc1ccc(O[C@@H](CCn2ccnc2)c2ccc(C)cc2)cc1 40391936 MDBSWRMRWMBEDO-NRFANRHFSA-N 320.436 4.964 0 1 DJAF CCOc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1 72102883 QHSJCWJGZSOCDF-UHFFFAOYSA-N 314.429 4.553 0 1 DJAF O=c1cc(Cl)c2ccc(OCc3cccc(Cl)c3)cc2o1 103243534 RRVAUXSWYWFCBZ-UHFFFAOYSA-N 321.159 4.679 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2cc(Cl)cnc2[nH]1 586896539 NSULKRWZARSMLC-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Oc1ccc2scc(-c3nc4cc(Cl)cc(F)c4[nH]3)c2c1 587033026 PFUDLKHMEPAJSR-UHFFFAOYSA-N 318.760 4.943 0 1 DJAF CCc1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c1 587085330 TUHBDPXRAZWUDR-UHFFFAOYSA-N 307.784 4.994 0 1 DJAF C[C@]1([C@H]2C[C@H]3C=C[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587520978 BMIBFCHDGVUKMY-AEUSJWJYSA-N 308.421 4.502 0 1 DJAF CSc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587531130 FUXVBRHVWARENE-GOSISDBHSA-N 324.445 4.994 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)Cc1cc(C)ccn1 963235620 XBXUIVQKHMVZFS-LAUBAEHRSA-N 308.469 4.505 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C[C@@H](C(C)C)c2cc(C)c(O)cc2[C@@H]1C 2356455263 MLVXDCDXUKQJID-YZVOILCLSA-N 316.441 4.825 0 1 DJAF C1=C(c2ccccc2)[C@@H](NCCc2ccccc2)[C@@H]2CC[C@@H]1C2 100944279 CBLHFUXAJZAODA-UZKOGDIHSA-N 303.449 4.701 0 1 DJAF CCC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C(CC)CC)cc1)N2 169330780 XRABBHXHIQAWAC-JTJHWIPRSA-N 313.485 4.793 0 1 DJAF COc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1Cl 587162360 WGIGPCSXLAIMDE-VXGBXAGGSA-N 316.763 4.635 0 1 DJAF O=C(c1ccc(C(F)(F)F)cc1F)c1coc2ccccc12 587281040 QPUYHLVMCPXRDU-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCC[C@@H](CC)C1)CC2=O 587484511 SMBXDPVBWZRLCX-TYILLQQXSA-N 316.441 4.895 0 1 DJAF O=C1C[C@@]2(CCCC[C@H]2C2CC2)Oc2c1ccc1c2CCCC1 587520664 AFRNNBOPSVYDMZ-GHTZIAJQSA-N 310.437 4.870 0 1 DJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2C1(C)CCCCCC1 963635271 LUVVNQJXZXVRLC-AUUYWEPGSA-N 317.473 4.640 0 1 DJAF CN1CCCC[C@@H]1CC1(c2ccccc2)SCCCS1 13554188 SMQORHVIBSWOJB-MRXNPFEDSA-N 307.528 4.584 0 1 DJAF CC(C)[C@]1(O)CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C(=O)O)C1 14442378 BUPPRASFVFZARE-VDGAXYAQSA-N 320.473 4.545 0 1 DJAF biogenic CC(C)c1cc2c(cc1O)C=C1[C@@H](CC2)C(C)(C)CC[C@H]1O 14515164 KMWSMLWAQRRZOQ-QZTJIDSGSA-N 300.442 4.642 0 1 DJAF biogenic CCCCOc1ccc([C@@H](CC(=O)O)c2cccs2)cc1 14978895 PNGSWCVAXCXVHE-OAHLLOKOSA-N 304.411 4.534 0 1 DJAF C[C@H]1CCCC[C@H]1NCc1coc(-c2ccccc2Cl)n1 72183523 MNVVWCSXVDCFMZ-BLLLJJGKSA-N 304.821 4.663 0 1 DJAF CCN(Cc1coc(-c2ccc(OC)cc2)n1)c1cccc(C)c1 72184286 KJMYNBBWFKJYMU-UHFFFAOYSA-N 322.408 4.685 0 1 DJAF CC(C)(C)c1ccccc1OC(=O)c1coc(-c2ccccc2)n1 95558264 IJXFVYYTDOSTAB-UHFFFAOYSA-N 321.376 4.858 0 1 DJAF Cc1cc([C@@H]2[C@@H]3CC[C@@H](C[C@@H]2c2ccc(F)cc2)S3)on1 101388867 LXAGRMZFEDEAAM-HDEZJCGLSA-N 303.402 4.657 0 1 DJAF C/C(=C/C(=O)O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C 238786522 TVYYZQQFYMYKLH-CRTFNBAWSA-N 320.473 4.569 0 1 DJAF Fc1cc2[nH]c(/C=C\c3ccsc3)nc2cc1Br 587026369 UMMRQHGDWLTKOH-UPHRSURJSA-N 323.190 4.696 0 1 DJAF Clc1ccc(CC2(c3nc4ccc(Cl)nc4[nH]3)CC2)cc1 587072997 BTDBTSUELHJICM-UHFFFAOYSA-N 318.207 4.539 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3c(Cl)cncc3[nH]2)cc1 587250127 HXYQZIBSXBCMSX-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCCC13CCCCC3)O2 587407347 IOATWVTWAPVQSD-HXUWFJFHSA-N 313.441 4.806 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(Cc3cccc(Cl)c3)n1)O2 587874094 QCZIWDYCCVAPBW-UHFFFAOYSA-N 300.720 4.497 0 1 DJAF CC(C)(C)c1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2n1 587959300 DBLPXBIOBUYKRP-GJZGRUSLSA-N 305.425 4.602 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C1 587969684 UJJXEIXTTZDOFP-CHWSQXEVSA-N 314.429 4.654 0 1 DJAF Cc1cncc(CC[C@@H]2NCCc3c(Cl)cc(Cl)cc32)c1 963110812 QBPSALVPYIAANB-KRWDZBQOSA-N 321.251 4.516 0 1 DJAF Cc1oc(=O)c(C[C@@H]2CCC[C@H]3CCCC[C@]23C)c(O)c1C 1857593169 BVEWGMNJPSOELZ-VCBZYWHSSA-N 304.430 4.501 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@@H](C(C)C)C[C@H](O)C(C)=CCC1 2356465681 DFSPZTIKYKYOMU-AABGKKOBSA-N 306.490 4.783 0 1 DJAF O=C(CN1[CH]C=CC(Cc2ccccc2)=C1)c1ccc(Cl)cc1 2356865170 VEZAJOPGBWQDGS-UHFFFAOYSA-N 322.815 4.683 0 1 DJAF CC[C@@H](C)NC(=O)c1nc(-c2ccccc2)c2ccccc2c1C 13765086 AKJZELBCYQKPGD-CQSZACIVSA-N 318.420 4.739 0 1 DJAF c1ccc(Oc2ccc3c(c2)CCNC[C@H]3c2ccccc2)cc1 28654148 PKNCMMDAIUKDNY-QFIPXVFZSA-N 315.416 4.757 0 1 DJAF CO[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCCC=C12 36289453 BBWNGNWLDMFXAW-ALGDSVFLSA-N 302.458 4.533 0 1 DJAF Cc1ccc(Cn2ccc3nc(-c4ccccc4F)nc-3c2)cc1 100068464 HEYDQOFVQHBNAX-UHFFFAOYSA-N 317.367 4.546 0 1 DJAF OC1=C2C(=Nc3ccccc3S[C@H]2c2ccc(F)cc2)CO1 100643792 PZDVUAPREXOHTN-INIZCTEOSA-N 313.353 4.545 0 1 DJAF Nc1ccccc1Sc1ccnc2cc(C(F)(F)F)ccc12 102855737 NVWQQBJZSHHSJS-UHFFFAOYSA-N 320.339 4.987 0 1 DJAF Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2cc(C)oc2n1 169326732 FSSSCYOUDUBIGP-UHFFFAOYSA-N 307.275 4.602 0 1 DJAF C[C@H]1CCC[C@@H](Nc2ncnc3ccc(-c4cncs4)cc23)C1 299852791 XONPLHPMAURMJL-GXTWGEPZSA-N 324.453 4.744 0 1 DJAF Cc1cc(F)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2c1 587021214 GOJJSZDAASQKTB-UHFFFAOYSA-N 323.396 4.725 0 1 DJAF c1ccc(-c2nc3cccc4c3c(c2C2CCOCC2)CC4)cc1 587215220 DFKFSJPIYSREKK-UHFFFAOYSA-N 315.416 4.894 0 1 DJAF Nc1c(-c2nc3cc(Cl)c(F)cc3[nH]2)ccc2ccccc12 587254183 VIZYOXSLPLLQNL-UHFFFAOYSA-N 311.747 4.758 0 1 DJAF COC(=O)CCCCCCCCC(=O)c1coc2ccccc12 587280682 RNUDQSSYSLCONK-UHFFFAOYSA-N 316.397 4.909 0 1 DJAF O=C(c1ccccc1)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587634204 UNPUVEDHPMOSKV-UHFFFAOYSA-N 307.246 4.557 0 1 DJAF CCCCC[C@@H](O)C=CC=CCCCCC=CCC(=O)OC 2356467756 CFANLWSFFYHZDD-GOSISDBHSA-N 308.462 4.720 0 1 DJAF CC(=CC(=O)O)[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)O1 2356620907 IHFQYDMTHUFNRO-MHZKCTCGSA-N 320.473 4.808 0 1 DJAF C/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC[C@@](C)(O)/C=C/C1 34294882 AQVHYEBSJKJJQJ-UKRHDCFYSA-N 304.474 4.704 0 1 DJAF CCCCNc1nnc(COc2ccc(-c3ccccc3)cc2)o1 40861333 JKIQCYRZMPTISJ-UHFFFAOYSA-N 323.396 4.528 0 1 DJAF CCCC[C@H](CC)CNCc1coc(-c2ccc(OC)cc2)n1 72101131 XKIFOLOWPCIVEI-HNNXBMFYSA-N 316.445 4.656 0 1 DJAF C[C@]1(c2ccccc2)CCN(c2ccccc2Cl)C(=O)O1 72116703 PNIHGQHDPPRIPD-QGZVFWFLSA-N 301.773 4.602 0 1 DJAF O=C(Nc1cc2ccc(-c3cc(F)ccc3F)cc2cn1)C1CC1 169700102 HJYHIRVKZQJZJI-UHFFFAOYSA-N 324.330 4.529 0 1 DJAF COc1cc2nc([C@H]3Cc4ccccc4S3)[nH]c2cc1Cl 587041319 BEOWVVKTNLWRDS-OAHLLOKOSA-N 316.813 4.614 0 1 DJAF Cc1cc(C)c(-c2cc3c4c(cccc4n2)CC3)c(C)c1C=O 587213482 JATALFDCJKMYJX-UHFFFAOYSA-N 301.389 4.738 0 1 DJAF Cc1cc(-n2nc3cc2Oc2ccc(F)cc2-3)nc2ccccc12 587874731 JCQGSOMJVPBGLP-UHFFFAOYSA-N 317.323 4.641 0 1 DJAF NC(=S)c1cccc(-c2cccc(OCc3ccccc3)c2)c1 1857592222 ANAHVMIRMVFSSE-UHFFFAOYSA-N 319.429 4.567 0 1 DJAF COC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H]1COC(=O)C1 2356702673 PCCOLWBPVHEWFN-MHZKCTCGSA-N 320.473 4.713 0 1 DJAF CC(C)=CCC[C@@]1(C)CC[C@H](CO)[C@@](C)(O)[C@@H]1CC=C(C)C 14585269 IYKSOHGWBCNIHJ-YSTOQKLRSA-N 308.506 4.865 0 1 DJAF C[C@H]1C=C[C@H](C)[C@@H](C(=O)c2ccccc2)[C@@H]1C(=O)c1ccccc1 16955410 URBRMKMYZLDTHF-XAMWDVODSA-N 318.416 4.827 0 1 DJAF NCCCS[C@H]1c2ccccc2Oc2ccc(Cl)cc21 25970936 KWSFZBFHCGZHAJ-INIZCTEOSA-N 305.830 4.617 0 1 DJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C[C@H]2CC[C@@H]1C2 28235721 KTRICHQSRWYOKO-TYMPIUGZSA-N 300.442 4.991 0 1 DJAF CCCn1c(Nc2nc3ccccc3n2CC)nc2ccccc21 28874336 QRWRLSRQBJJWRL-UHFFFAOYSA-N 319.412 4.560 0 1 DJAF COc1c(-c2nc(C)c(C)[nH]2)cccc1-c1c(C)cccc1C 45367334 WSVSUZYQTPUIAI-UHFFFAOYSA-N 306.409 4.986 0 1 DJAF Cc1ccc(-c2nc(CN[C@H](C)c3ccc(C)cc3)co2)cc1 72180071 VMAPRFWYLAMSMX-MRXNPFEDSA-N 306.409 4.809 0 1 DJAF CC(=O)c1ccc(Nc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1 84727861 KQICQGCWWAJWIT-UHFFFAOYSA-N 311.381 4.629 0 1 DJAF Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@H](C3)N1Cc1ccccc1 100753881 XNEILRWYILYORS-DNVCBOLYSA-N 306.384 4.569 0 1 DJAF CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC=C(C)[C@H](O)C1 137815431 FHCCVBIVOLVOIX-XQZCNDCZSA-N 306.490 4.928 0 1 DJAF CC(=O)OC/C=C(/C)CC/C=C(\C)CC/C=C(\C)COC(C)=O 238763546 BJRRAOBNPCAUSZ-WRPPUJLTSA-N 322.445 4.512 0 1 DJAF COCc1cc(-c2nc(-c3ccc(Cl)cc3)cs2)ccn1 299828365 MUSUMRUYVXWSGI-UHFFFAOYSA-N 316.813 4.672 0 1 DJAF COc1cc(-c2nc3cc(C)c(Cl)cc3[nH]2)cc(Cl)c1O 587045915 JMXJYQQMALLEHF-UHFFFAOYSA-N 323.179 4.559 0 1 DJAF Fc1ccc(/C=C/c2nc3ccc4ncccc4c3[nH]2)c(F)c1 587151553 SJFDPBRJTXUTOC-XBXARRHUSA-N 307.303 4.560 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC(C)(C)C[C@@H]1C)CC2=O 587484628 TXNCTPWBBGERIP-RBZFPXEDSA-N 316.441 4.895 0 1 DJAF O=C(Nc1ccccc1)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633350 AZBIJPRQEDTBDG-UHFFFAOYSA-N 322.261 4.578 0 1 DJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(C)cc(C)c2[nH]1 587932777 ZJFYXZAGSXUWEH-YWZLYKJASA-N 306.409 4.634 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](CCc2ccc(C)o2)N1 962950411 GNHBLSSBRCJWOM-IFXJQAMLSA-N 308.425 4.668 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H](O)[C@H]1C(C)C 2356432260 VJFSJIVJRPXIHG-NLWGTHIKSA-N 320.473 4.574 0 1 DJAF Clc1ccc2c(NCCCCN3CCCCC3)ccnc2c1 13472661 BVJHQKCCYXTXLO-UHFFFAOYSA-N 317.864 4.566 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)C[C@@H](O)CC(C)(C)[C@H]1C=C2 14410513 SEJZZXYEUMTCIZ-QMIHWGKISA-N 300.442 4.597 0 1 DJAF biogenic CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]3OC(=O)C=C3CC[C@@H]12 14677095 KCQNXASTIDSWCH-XUMMFJMYSA-N 302.458 4.881 0 1 DJAF biogenic Oc1n[nH]c(-c2ccccc2)c1Cc1ccc2ccccc2c1 27710724 SKKYNGVACRUPPH-UHFFFAOYSA-N 300.361 4.526 0 1 DJAF O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2cnccc12 28387177 XDNYSGYXQHZDEY-UHFFFAOYSA-N 324.409 4.603 0 1 DJAF O=c1cc(-c2ccccc2)[nH]c2c1ccc1c2ccn1CC1CC1 66111711 JINTYWDESNGCQT-UHFFFAOYSA-N 314.388 4.560 0 1 DJAF COc1cc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c2cn1 586878528 JLJHTOOLTRVLQN-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2cc(Cl)cnc2[nH]1 586962399 DVSCERCEQQZGGU-JTQLQIEISA-N 303.818 4.606 0 1 DJAF COc1ccc(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)c(F)c1 587149375 RLDFCIZCSQOZCC-UHFFFAOYSA-N 312.388 4.599 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCCC[C@H]1C)CC2=O 587479406 IFNSMYUEEUTJCB-VBHSOAQHSA-N 302.414 4.505 0 1 DJAF CC1=C[C@H](O)CC(C)=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1 2356560228 QIGQVUVPATYGMN-HAGHYFMRSA-N 306.490 4.617 0 1 DJAF CCCC1(CCN(C)C)c2ccccc2CCc2ccccc21 1484827 YITJRXHUXXUIDI-UHFFFAOYSA-N 307.481 4.823 0 1 DJAF CC(C)CCC[C@@H](C)CCC[C@@](C)(Br)C(=O)O 13386406 KRWIGFWKVNKNSO-TZMCWYRMSA-N 307.272 4.857 0 1 DJAF biogenic CC(C)=C[C@H]1Oc2c(O)c(C(C)C)cc3ccc(C)c(c23)[C@H]1O 14690321 ACUFRNMZLVESRV-BEFAXECRSA-N 312.409 4.738 0 1 DJAF biogenic O=C(Nc1ccc2cnccc2c1)Nc1ncc(C2CCC2)s1 28455776 MJMQYAHYXBAAPB-UHFFFAOYSA-N 324.409 4.603 0 1 DJAF OCc1cc(Cl)c(-c2ccc(O)cc2Cl)c(Cl)c1 29416870 KWRZCGLZAGLULG-UHFFFAOYSA-N 303.572 4.512 0 1 DJAF Oc1cccc(Nc2ccnc3cc(-c4nccs4)ccc23)c1 45303249 UQSXJJARPIFVOP-UHFFFAOYSA-N 319.389 4.808 0 1 DJAF CN(C)c1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1 64586025 GSKRIWINHRKBII-UHFFFAOYSA-N 314.388 4.549 0 1 DJAF Cc1cc(-c2ccc(NC(=O)[C@H](C)c3ccccc3)cc2)ccn1 103273540 QRVNQJAPKGISNG-MRXNPFEDSA-N 316.404 4.799 0 1 DJAF Cc1cc(Cl)cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883040 FHOWFZGIUILLOE-XBPIAWKYSA-N 300.833 4.993 0 1 DJAF COc1ccc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525630 QVGNWVGQZOLLKO-HXUWFJFHSA-N 322.404 4.589 0 1 DJAF CCC[C@@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587814955 XCNOZQSQCZSRSX-MEBBXXQBSA-N 314.242 4.528 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)Cc1ccccc1OC 963236436 YDFSWHMLNWJNRT-HTAPYJJXSA-N 323.480 4.810 0 1 DJAF CCCC(Br)=CC=CCC[C@@H]1C[C@@H]1CCC(=O)O 2356529195 XSRLEFWNCQOETJ-OLZOCXBDSA-N 315.251 4.903 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2C[C@@H]2[C@](C)(CC=CC(C)(C)O)CC1 2356623462 IHSCKGWZAXSIOS-CUDHKJQZSA-N 306.490 4.617 0 1 DJAF CC1=CCC[C@@](C)(O)[C@H](O)CCC(C)=CC=C(C(C)C)CC1 2356805047 ZNZFXSOUYWCUBS-WOJBJXKFSA-N 306.490 4.928 0 1 DJAF C[C@@]1(Cc2ccc(F)c(Cl)c2)C(=O)Nc2c(Cl)cccc21 61902838 QFYKSMPDQZFLLK-INIZCTEOSA-N 324.182 4.585 0 3 DJAF CCCC[C@H](CC)COC(=O)C(C)(C(F)(F)F)C(F)(F)F 3124601 WPVAZFVIKCLGKV-VIFPVBQESA-N 322.289 4.877 0 1 DJAF biogenic CC[C@H]1C(=O)[C@H](CC)[C@H](c2ccccc2)N[C@H]1c1ccccc1 12563525 UWLZKFVZABBKHL-ZRNYENFQSA-N 307.437 4.694 0 1 DJAF Cc1cc([C@@H](O)CCCCCO)ccc1-c1ccc(F)cc1F 43203213 MLHURYYXRZMSBS-IBGZPJMESA-N 320.379 4.526 0 1 DJAF Oc1cc2c(c(SCc3ccccc3Cl)n1)CCCC2 73142206 HCJIXIBNRWUUJA-UHFFFAOYSA-N 305.830 4.612 0 1 DJAF C[C@H]1C[C@@H](Nc2cc(-c3ccc(F)cc3)ncn2)CC(C)(C)C1 82162425 PYYRTIBCYJRROZ-XJKSGUPXSA-N 313.420 4.909 0 1 DJAF CC(C)(C)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1 586899143 UUYFFXSCKZPCSK-UHFFFAOYSA-N 306.409 4.646 0 1 DJAF Oc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(Cl)c1 587055171 UCCUOXMFBIPLDM-UHFFFAOYSA-N 312.678 4.608 0 1 DJAF Cc1cccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c12 587069354 IJPZSNGNZZLSJX-GFCCVEGCSA-N 312.800 4.901 0 1 DJAF Cc1cc(Br)c(-c2nc3cccc(F)c3[nH]2)cc1F 587137907 RUANLWFZYFDVNZ-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF Cc1cccc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c12 587172120 WFQCQLDDGUGLJX-GFCCVEGCSA-N 300.402 4.906 0 1 DJAF COc1cc(C2(c3nc4cccc(Cl)c4[nH]3)CC2)ccc1C 587924922 HCHPZQRYQMKQMD-UHFFFAOYSA-N 312.800 4.613 0 1 DJAF FC(F)(F)Oc1cc2nc(C=C3CCC3)[nH]c2cc1Cl 587965777 XKYKWTBOOAIEBL-UHFFFAOYSA-N 302.683 4.682 0 1 DJAF COc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cc1F 587966625 JXFRYONRQCSRLX-UHFFFAOYSA-N 312.388 4.550 0 1 DJAF C[C@@H](C1=C(CCCN(C)C)Cc2ccccc21)c1ccccn1 13493484 GWWHCPBYLSKMJU-MRXNPFEDSA-N 306.453 4.537 0 1 DJAF COc1ccc2cc([C@H]3[C@H]4CC[C@H](C4)[C@@H]3CN(C)C)ccc2c1 13553223 GDIDBVDYSJUGMI-LGYWMIHWSA-N 309.453 4.540 0 1 DJAF CC(C)CCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 13833035 NXCXMHMUINBTPC-FXAWDEMLSA-N 303.490 4.818 0 1 DJAF CCCCCOc1cccc([C@@H](CC(=O)O)c2ccccc2)c1 14978905 WTALSQBBFPAFOR-IBGZPJMESA-N 312.409 4.862 0 1 DJAF Cn1cccc1CCc1nc2ccccc2n1C1CCCCC1 53243448 WNCQJLZISLPRNN-UHFFFAOYSA-N 307.441 4.665 0 1 DJAF Cc1ccc(Nc2cnc(-c3ccccc3)c(C)c2)c(C(=O)O)c1 113898803 GNILKTYMFCGLEY-UHFFFAOYSA-N 318.376 4.807 0 1 DJAF C/C1=C/CC[C@@](C)(O)/C=C\[C@H](C(C)C)C/C=C(\C)CC(=O)C1 169291194 QZVGSTYTRPBOKT-GYLSMSDCSA-N 304.474 4.992 0 1 DJAF C/C1=C\C[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@@]2(C)CC[C@@H]1O2 238761733 LXTMIBQQMKEULI-UZFDSXFJSA-N 304.474 4.800 0 1 DJAF Cc1c(Cl)ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883052 FVCJRFCNMVSBID-JWXAPSBJSA-N 300.833 4.993 0 1 DJAF Clc1ccc2c(c1)-c1nc3cccc4c3c(c1CCO2)CC4 587208810 AZGSTCAFEKNTKW-UHFFFAOYSA-N 307.780 4.589 0 1 DJAF Cc1ccc2c(ccc3nc(-c4cc(N)cc5ccccc45)[nH]c32)n1 587251744 MJTNJAFSRPUGED-UHFFFAOYSA-N 324.387 4.822 0 1 DJAF O=C1c2ccccc2-c2c1cccc2C(=O)c1coc2ccccc12 587280796 YSDSKMJNCOAUPW-UHFFFAOYSA-N 324.335 4.875 0 1 DJAF O=C(Nc1ccccc1)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633364 BKPYOHLGCQPZEA-UHFFFAOYSA-N 322.261 4.578 0 1 DJAF CCC[C@H](C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819023 KOPOSWUSIVEACU-YHAQOWFVSA-N 314.242 4.600 0 1 DJAF COc1cc(C)ccc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587924772 FXYJWZLSQUJCDS-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF CC/C(=C\c1nc2cc3cn[nH]c3cc2[nH]1)c1ccc(C)cc1 587965630 CGAMRHIKMHYBAI-UKTHLTGXSA-N 302.381 4.698 0 1 DJAF COc1ccc2cc1Oc1ccc(cc1)CCC(=O)CCC=C2 2356581935 QOGTVHQGZNQSJZ-UHFFFAOYSA-N 308.377 4.796 0 1 DJAF CC1=CC[C@H]2C[C@@H]1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C 5757672 SEFQLMNDSVHUGG-ZFWWWQNUSA-N 306.409 4.556 0 1 DJAF O=C1c2ccsc2-c2nc(-c3ccccc3)cc3ccnc1c23 211031043 NGHKHOHAAPKXDN-UHFFFAOYSA-N 314.369 4.570 0 1 DJAF C[C@H]1CC=C2[C@@H](CCC[C@@]2(C)C(=O)O)[C@]1(C)CC[C@@H](C)CCO 238785076 PHBNWBMJJWMICH-KMJHBWPFSA-N 322.489 4.649 0 1 DJAF COc1cccc2nc(CCCCCCCCCCCO)[nH]c12 586894849 WHBMJYGAGWJAHU-UHFFFAOYSA-N 318.461 4.617 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3cc(F)cc(F)c3[nH]2)cc1 586898367 IPVYRRFOAGLKGB-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF CC1=C(C)c2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990016 HTPKMSGJWBGBCV-UHFFFAOYSA-N 313.356 4.501 0 1 DJAF Clc1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)nc1Cl 587084118 GSIZWPNCQUMDDD-UHFFFAOYSA-N 318.207 4.811 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2ccc(F)c(F)c2[nH]1 587171098 YHXKUAPEXLQXCQ-SECBINFHSA-N 322.355 4.876 0 1 DJAF Fc1ccc2c(-c3nc4cc(C(F)(F)F)ncc4[nH]3)coc2c1 587175206 RCVDWIHZFUXITQ-UHFFFAOYSA-N 321.233 4.529 0 1 DJAF CCOc1ccccc1OCc1nc2ccc(Cl)c(C)c2[nH]1 587779904 JHZQTOGOZGNLEM-UHFFFAOYSA-N 316.788 4.502 0 1 DJAF COc1ccc(C[C@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1OC 587926718 NXKCEOXNPPXKFV-AWEZNQCLSA-N 324.424 4.543 0 1 DJAF CC(=CCO)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C(=O)O 2356431584 WFWZEVUAJFNRMA-KVPLUYHFSA-N 320.473 4.569 0 1 DJAF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC(=O)[C@@]4(C)C=C[C@@]3(CC[C@]12C)C4 2356536150 POJINKAODPGLPR-UURVTBTISA-N 314.469 4.724 0 1 DJAF Cc1cc2c(cc1O)[C@H](COC(=O)C(C)C)CC[C@@H]2C(C)C 2356542366 PQXRLWDKNRFMOK-LSDHHAIUSA-N 304.430 4.517 0 1 DJAF c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1 40893167 QBSQJJUIEKBBLE-UHFFFAOYSA-N 322.371 4.612 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3c(C(=O)OC)cccc3[nH]2)cc1 586881182 LENGJKOBZYXEDB-UHFFFAOYSA-N 322.408 4.704 0 1 DJAF Cc1ccc([C@H]2CCC[C@@]23NCCc2cc(C)c(F)cc23)cc1 962143799 JFKIPUBBXUHWAZ-WIYYLYMNSA-N 309.428 4.751 0 1 DJAF Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1Cl 1857655335 RUYUMUBKNJIVNZ-UHFFFAOYSA-N 312.131 4.600 0 1 DJAF CC=Cc1ccc2c(c1)[C@H](C)[C@@H](Cc1ccc(OC)c(OC)c1)O2 2356340434 OXFPRUTZCQGBOB-VBKZILBWSA-N 324.420 4.844 0 1 DJAF CO[C@]1(C)CC[C@@H]([C@@](C)(O)CCC=C(C)CCC=C(C)C)O1 2356450506 WVIPNFACEKDMDZ-FHWLQOOXSA-N 310.478 4.752 0 1 DJAF CCOc1cc(-c2cccc(F)c2)cnc1Nc1cccc(C)n1 28528161 IPDVTRZYAHHNMH-UHFFFAOYSA-N 323.371 4.733 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(CO)[C@H]1CC2 95912012 ZSMYLYMVTJVQIR-VAMGGRTRSA-N 302.458 4.518 0 1 DJAF biogenic,in-vitro CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(Oc4ccccc4)cc32)C1 299845841 JWPZJMPAUVKYCC-SHTZXODSSA-N 306.409 4.768 0 1 DJAF O=C(Nc1ncc(CC2CCCCC2)s1)c1ccccc1 299859906 GDAVZUGGFQJPJT-UHFFFAOYSA-N 300.427 4.518 0 1 DJAF CCc1ccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587149530 HXNJBWNKBLYDBG-JTQLQIEISA-N 302.324 4.544 0 1 DJAF C=CC(=O)Nc1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 587245120 XUPCJNLQLCIJSX-UHFFFAOYSA-N 319.408 4.652 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCC1CCCCC1)O2 587402800 HYBRVFQKYVRADH-LJQANCHMSA-N 301.430 4.662 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccc(F)cc1 587630233 HNDPEJUZRMJELH-UHFFFAOYSA-N 320.726 4.660 0 1 DJAF Fc1cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c(F)c1F 587950857 GLRPUAXLRWCVOL-UHFFFAOYSA-N 318.298 4.579 0 1 DJAF CCc1noc(-c2cc3c(OC)c4ccccc4cc3s2)n1 1772631762 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311.164 4.721 0 1 DJAF Cn1c(CCc2ccccc2)nc2cc(Cl)c(Cl)cc21 36474332 LXSGVHNTFYMXNJ-UHFFFAOYSA-N 305.208 4.665 0 1 DJAF Cc1ccnc([C@@H](C)c2c(CCN(C)C)sc3ccccc23)c1 38278170 HFLPUFFCCFMOMB-OAHLLOKOSA-N 324.493 4.861 0 1 DJAF CN[C@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21 66262040 RYIJMRFACOYPNH-HNNXBMFYSA-N 307.224 4.796 0 1 DJAF CCCC[C@H](CC)CNCc1coc(-c2cccc(F)c2)n1 72183769 SEANPAYYHPFUBZ-AWEZNQCLSA-N 304.409 4.787 0 1 DJAF Cc1ccc([C@@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834472 UHZGETFOMOYETC-LRSLUSHPSA-N 321.464 4.726 0 1 DJAF CC1=CCC[C@](C)(O)[C@H]2C[C@@H]2[C@@](C)(C/C=C/C(C)(C)O)CC1 253664920 IHSCKGWZAXSIOS-DFNVWSPUSA-N 306.490 4.617 0 1 DJAF Cc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883353 IVQOLGAPMNTLOC-ZVZLLHMNSA-N 300.833 4.993 0 1 DJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2n1 586892280 WGSJESVRGCJSOS-YCRPNKLZSA-N 317.436 4.627 0 1 DJAF CSc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587152348 MALVBKZRJZYVCW-NWDGAFQWSA-N 316.376 4.834 0 1 DJAF 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13832997 XNAKHOOLFRTEOY-PGRDOPGGSA-N 323.480 4.543 0 1 DJAF CCCCC1CCC(c2nc3cc(C(=O)O)ccc3[nH]2)CC1 19772728 NOCLQYGMKAVNGK-UHFFFAOYSA-N 300.402 4.725 0 1 DJAF Cc1ccc2c(c1)ncc1c(O)n(-c3ccc(C(C)C)s3)nc12 28226900 JOOLSQAJFSGWRO-UHFFFAOYSA-N 323.421 4.773 0 1 DJAF CCc1cccc2c(OC)c(-c3occ(C)c3C(=O)OC)ccc12 40395006 PSJPUQCTEJSZBQ-UHFFFAOYSA-N 324.376 4.766 0 1 DJAF CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)O 85991865 ZDGKOLMZPXXBIZ-DUTIXKQUSA-N 318.457 4.775 0 1 DJAF CC1=CC[C@@H]2C[C@@H]1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C 102979339 SEFQLMNDSVHUGG-HIFRSBDPSA-N 306.409 4.556 0 1 DJAF C/C1=C/C=C(\C(C)(C)O)[C@@H](O)C/C(C)=C\CC/C(C)=C\CC1 169369627 SAZDJCIBQKXMSM-TZJVKCTESA-N 304.474 4.848 0 1 DJAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cc(Cl)cc(Cl)c3[nH]1)C2 586884364 HNFQOQJOVURVBI-GUBZILKMSA-N 321.207 4.509 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586905942 GWDQPSAZBRGZJP-BOPFTXTBSA-N 318.376 4.529 0 1 DJAF CC(C)(C)c1ccc2nc(CSCc3ccsc3)[nH]c2n1 587025406 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CC(C)(C)CC[C@]1(C(=O)c2cc3ccccc3s2)CCNC1 62225321 MUCOWQIQUFKAFL-IBGZPJMESA-N 315.482 4.890 0 1 DJAF Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@H]2c2ccc(F)cc2)N3C)cc1 101065919 RYRHNOGQFYLMHQ-WOZUAGRISA-N 309.428 4.868 0 1 DJAF CC1(C)CC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2O1 315715285 HIXAOBOBFPPMLQ-UHFFFAOYSA-N 316.784 4.663 0 1 DJAF CSc1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1 587032203 QMFDCXZRVKIXTJ-UHFFFAOYSA-N 312.419 4.872 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](CC)C1)CC2=O 587486094 WYGBVALVWIPTLK-ORAYPTAESA-N 302.414 4.649 0 1 DJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(C)c(C)c2[nH]1 587926980 MUMGUUHPECMBGO-HNNXBMFYSA-N 324.424 4.739 0 1 DJAF CCCCCCOc1ccc(C(=O)CC[N@]2C[C@@H]2C)c(Cl)c1 1857616077 QNRWGEATYXBJGY-VBKZILBWSA-N 323.864 4.576 0 1 DJAF CC(C)Sc1nc([C@H](C)c2cccc3ccccc23)cc(=O)[nH]1 13863471 LDUKMLGVURLVHG-CYBMUJFWSA-N 324.449 4.575 0 1 DJAF CC(=O)N1CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 26392849 QSDRPYFQSMTBKH-UHFFFAOYSA-N 322.191 4.695 0 1 DJAF Oc1ccc([C@H]2Oc3ccccc3C[C@@H]2c2ccccc2)cc1 26942896 BWPAIAWRIIERJT-TZIWHRDSSA-N 302.373 4.852 0 1 DJAF CN(C)[C@@H]1CCN2c3ccccc3Sc3ccc(Cl)c1c32 28010101 YEJAVMPKLZJKGK-CYBMUJFWSA-N 316.857 4.949 0 1 DJAF Cc1ccc2c(c1)Sc1ccccc1N2C[C@H]1CCCN(C)C1 52996666 CKHOQPUJWGPAII-INIZCTEOSA-N 324.493 4.940 0 1 DJAF CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1 66104721 YTBOYUYWXPLZQM-SJORKVTESA-N 306.236 4.660 0 1 DJAF Oc1cccc(-c2ccc3c(-c4ccncc4)c(O)ccc3c2)c1 66112112 LQVXBXGVWKFEJF-UHFFFAOYSA-N 313.356 4.980 0 1 DJAF COC(=O)[C@]1(C)CCC[C@@]2(C)C3=C[C@@H]4[C@@H]5C[C@@]3(CC[C@H]12)C[C@]45C 523041920 VIAWNYBVLRSCEK-XPZYIXMRSA-N 314.469 4.738 0 1 DJAF biogenic Cc1c(Cl)ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c12 586912360 QVZDTZBXFAJTAC-UHFFFAOYSA-N 312.800 4.862 0 1 DJAF CCCC(Br)(CCC)c1nc2c(C)nc(C)cc2[nH]1 586971871 ZSSOBXVOPJXNPR-UHFFFAOYSA-N 324.266 4.765 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(C)cc(O)cc1C 963233510 UNBOKQFRUWGEDN-IIBYNOLFSA-N 309.453 4.755 0 1 DJAF Cc1ccc(NCCNc2ccnc3cc(Cl)ccc23)cc1 1772637832 IOQKHDGTXMCYCF-UHFFFAOYSA-N 311.816 4.721 0 1 DJAF Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c(C)c1 6751015 DEQFHPOOWZPPDU-UHFFFAOYSA-N 322.389 4.531 0 1 DJAF O=C(O)CCCCCC/C=C(\c1ccccc1)c1cccnc1 26743494 PLCQPSFTCFRVIQ-CPNJWEJPSA-N 309.409 4.939 0 1 DJAF CCOC(=O)c1cccc(NCCCc2ccc(Cl)cc2)c1 28772070 XSFHKFGPPADZOU-UHFFFAOYSA-N 317.816 4.561 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2cccc(OCC)c2)n1 72184451 VTEHFJVIYDVWIJ-OAHLLOKOSA-N 316.445 4.799 0 1 DJAF COc1cc2c(c3c1[nH]c1ccccc13)[C@H](C=C(C)C)OC2=O 144150448 DYYMTYURNNILNT-AWEZNQCLSA-N 307.349 4.507 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C 299852636 VOZOMZWSLGQRKP-LGLBSWAJSA-N 318.501 4.595 0 1 DJAF CCC/C=C/c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991095 HZJQHGAWKHUSAY-QPJJXVBHSA-N 315.372 4.965 0 1 DJAF Fc1cc(C(F)(F)F)c2[nH]c(C3(F)CCCCC3)nc2c1 587131583 OVZMTPTZTDTPSG-UHFFFAOYSA-N 304.262 4.850 0 1 DJAF C[C@H]1c2ccccc2C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526773 SBPFYEGQGXFYCE-FPTDNZKUSA-N 318.416 4.629 0 1 DJAF CCCC[C@H](CC)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587874073 UCHYEISFEHOPIG-NSHDSACASA-N 302.349 4.652 0 1 DJAF Cc1cncc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c12 587950770 GEWWPMBRIVRNOI-ZDUSSCGKSA-N 303.365 4.560 0 1 DJAF C[C@H]1CCC[C@@H](C)N1C(=S)Sn1ccc2ccccc21 1857556370 NBBGKAOCTLNVIZ-BETUJISGSA-N 304.484 4.685 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](CO)CCO 2356498075 IFRHJXBCGOZJFV-OMZCGLGVSA-N 308.506 4.556 0 1 DJAF O=C(O)CC1(Cc2ccccc2Cl)C2CC3CC(C2)CC1C3 73166330 KPTQADNKXRYGNW-UHFFFAOYSA-N 318.844 4.800 0 1 DJAF O=C(Nc1cccc(Cl)c1)c1cccc(Oc2cccnc2)c1 96939153 NVOKGGUUOPGPFH-UHFFFAOYSA-N 324.767 4.780 0 1 DJAF CCCCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586991151 KCRBFXXYLADJDC-UHFFFAOYSA-N 317.388 4.885 0 1 DJAF Nc1ccc(/C=C\c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 587251574 IXYAYTQLLSXOPT-UTCJRWHESA-N 304.180 4.622 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1oc3cc(C)ccc3c1C)O2 587415002 XLPWWKMLLDXBBG-GOSISDBHSA-N 321.376 4.647 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]([C@H](C)CC)C1)CC2=O 587486220 XDRZBBDDRWCHOT-JZKQVHKSSA-N 316.441 4.895 0 1 DJAF COc1ccc2c(c1)[C@]1(CCCC[C@H]1C(F)F)N(C(C)C)CC2 962085904 BWKJFMDYGQXMHR-QFBILLFUSA-N 323.427 4.612 0 1 DJAF Cc1sc2c(c1C)CCN[C@H]2c1ccc(C(F)(F)F)cc1 963004028 AADQJVNQVBLACT-AWEZNQCLSA-N 311.372 4.619 0 1 DJAF Oc1ccc(Cc2cc(Sc3ccc(O)cc3)ccc2O)cc1 1857564449 WTEUAIIWTTVQOK-UHFFFAOYSA-N 324.401 4.545 0 1 DJAF CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@@H](OC(C)=O)[C@@H](C)N12 2356646844 QFCXPIZNNLLXTL-VBSBHUPXSA-N 319.489 4.626 0 1 DJAF CC1=CCC[C@@]2(C)O[C@@]3(C)CC[C@H]2[C@H]3C=C(C(C)C)[C@@H](O)C1 2356678645 NOIYQYNIHNGHQY-YHDCXSKOSA-N 304.474 4.634 0 1 DJAF COc1ccccc1O[P@](C)(=O)Nc1ccc(C)c(C)c1 3093446 UTFRWIOXBKGCTM-NRFANRHFSA-N 305.314 4.626 0 1 DJAF CCn1c2ccncc2c2cc(C(=O)c3ccccc3F)ccc21 71318222 NNFUMCZAHILZLP-UHFFFAOYSA-N 318.351 4.580 0 1 DJAF COc1ccc2cc(CCCCC(=O)C(F)(F)F)ccc2c1 96915454 JSYOJQCEZIQBNY-UHFFFAOYSA-N 310.315 4.693 0 1 DJAF Fc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cc1F 587028619 XFZFCNPUWMGEPV-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF Nc1cc(-c2nc3ccc4c(c3[nH]2)CCCC4)c2ccccc2c1 587251728 MDZDAZBJQZARET-UHFFFAOYSA-N 313.404 4.844 0 1 DJAF Fc1ccc(Cc2nc(-c3cc(F)ccc3F)cs2)cc1 587921698 SLVPXGYYIPDRRE-UHFFFAOYSA-N 305.324 4.818 0 1 DJAF CCOc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1 1772576933 BLGJOTKODKHMDA-AATRIKPKSA-N 320.436 4.712 0 1 DJAF c1ccc2c3c(cnc2c1)Nc1cnc2ccccc2c1S3 1857630762 PFIDXOQWPAGUTR-UHFFFAOYSA-N 301.374 4.991 0 1 DJAF CC(=CCO)CCC1=C(C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)CO 2356559307 FRYRJVDSUKOBCX-HSALFYBXSA-N 306.490 4.621 0 1 DJAF Cc1cc(C)cc(COC[C@H](N)Cc2ccc3ccccc3c2)c1 26275510 AMYNKJAEPXTVQR-JOCHJYFZSA-N 319.448 4.543 0 1 DJAF FC(F)(F)COc1c(-c2cccnc2)sc2ccccc12 28816753 ZXCLRXGJYKEWPZ-UHFFFAOYSA-N 309.312 4.904 0 1 DJAF CC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1 53314043 GHOBTHCFQZXIBK-UHFFFAOYSA-N 315.420 4.755 0 1 DJAF CC[C@H]1CCCCN1c1cc(Oc2cccc(Cl)c2)ncn1 82067394 ZFJIINDWHWTRDE-AWEZNQCLSA-N 317.820 4.691 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@@H]2OC1=O 101732442 CGAKBBMRMLAYMY-YRWNJAEKSA-N 316.441 4.633 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 103298203 CXTCAUAJYKHFNC-NSISKUIASA-N 316.441 4.611 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccccc1F 169299065 JDDWEQNBFYFVOJ-BNDYYXHWSA-N 322.379 4.526 0 1 DJAF C/C(=C/CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O)C(=O)O 238779770 NNFYFCOVUAFSET-VTAWQKCRSA-N 322.489 4.791 0 1 DJAF COc1cnc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1Cl 587064336 JIAALTPIAOKQEG-UHFFFAOYSA-N 315.804 4.584 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C)[C@@H](C)C1)CC2=O 587487431 ZSNWHLAKIGFLDL-JMERFSKESA-N 302.414 4.505 0 1 DJAF C[C@@]1([C@@H]2C[C@H]3C=C[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521262 BMIBFCHDGVUKMY-NAFUNDDUSA-N 308.421 4.502 0 1 DJAF CCc1ccc(C(=O)CCc2nc3ccc(CC)cc3[nH]2)cc1 587956935 MNADOSWINSUSAF-UHFFFAOYSA-N 306.409 4.503 0 1 DJAF CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(N)cc1 1772629993 WIAPZXQYCVTONE-UHFFFAOYSA-N 317.388 4.659 0 1 DJAF COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1OC 84688052 KWNLJTCSUYYMAB-VMPITWQZSA-N 316.422 4.605 0 1 DJAF C[C@]1(C2CCCCC2)O[C@@]2(C3CCCCC3)CC[C@@H]1[C@H](N)C2 85543355 NMPKLEXXSBJBOW-WTGUMLROSA-N 305.506 4.802 0 1 DJAF biogenic,in-vitro COc1cc2c(cc1[C@H](C)OC(=O)CC(C)C)C=CC(C)(C)O2 238732549 MORVZXUBAOHUJH-ZDUSSCGKSA-N 318.413 4.530 0 1 DJAF CCC(=O)[C@H]1[C@H](c2ccc(C)c3ccccc23)C[C@H]2CC[C@H]1N2C 253633577 IPNBFKHSLCHSJS-BTIFBSDPSA-N 321.464 4.694 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2cccc(F)c2[nH]1 586895904 BOYCEFFAYXDQBD-UHFFFAOYSA-N 304.324 4.742 0 1 DJAF C[C@@H]1CCc2sc(-c3nc4c(F)c(F)ccc4[nH]3)cc2C1 587034346 SWVINKJLGHQLGF-MRVPVSSYSA-N 304.365 4.694 0 1 DJAF CCc1ccc2nc([C@@H]3C[C@@]3(C)c3ccccc3OC)[nH]c2c1 587929408 IWPHJYUDOYLXIS-YWZLYKJASA-N 306.409 4.579 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(Cl)cnc2[nH]1 587952164 MCESNCRWRYWBAC-OSMZGAPFSA-N 307.825 4.658 0 1 DJAF Cc1cncc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c12 587954916 CVHHFIRAYNBPNJ-GOSISDBHSA-N 313.404 4.641 0 1 DJAF Fc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1 1772605748 ZXNIUECNXNWKOX-UHFFFAOYSA-N 320.323 4.608 0 1 DJAF C[C@@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 27433802 RWBRUCCWZPSBFC-QEHKHQBYSA-N 316.485 4.515 0 1 DJAF COc1ccc2c(=O)cc(-c3ccc(Cl)c(Cl)c3)oc2c1 40504287 VZNAVGFVDZCVGY-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF CCCCC[C@@H]1C=C[C@H]2CCC(=O)[C@@H]2CC=CCCCC(=O)O1 253634266 PQCNSZMJCICDHV-RCCFBDPRSA-N 318.457 4.760 0 1 DJAF CC1(C)C[C@H]1c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992255 UQKFGHYQUUVAHB-AWEZNQCLSA-N 315.372 4.665 0 1 DJAF Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2Cc1ccccc1 12353816 GGTCHEADLNJZRX-QFIPXVFZSA-N 315.416 4.739 0 1 DJAF Cc1nc(C)c(-c2ccnc(Nc3ccc(Cl)cc3)n2)s1 13559861 LZVYYWCYKXAVES-UHFFFAOYSA-N 316.817 4.614 0 1 DJAF CC(=O)c1ccc2c(c1)N(C(C)=O)c1cc(Cl)ccc1S2 29323061 XPYQNXLMRAQJKU-UHFFFAOYSA-N 317.797 4.692 0 1 DJAF Cc1onc(-c2ccc(Br)o2)c1-c1ccccc1 96909041 JHMGVWICIJTVHP-UHFFFAOYSA-N 304.143 4.673 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2c(Cl)ccnc2[nH]1 586962853 IEQJSQZBLZHVJZ-SNVBAGLBSA-N 303.818 4.606 0 1 DJAF Cc1cccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587133903 DHYSUEIYNRSRIY-AATRIKPKSA-N 324.252 4.737 0 1 DJAF CC1(C)[C@H]2c3nc4cccc5c4c(c3C[C@H]21)-c1ccccc1C5=O 587206564 FHIYGSYCWFWNCW-DNVCBOLYSA-N 311.384 4.742 0 1 DJAF Fc1ccc(SCCc2cc3c4c(cccc4n2)CC3)cc1 587213183 PDMYHIBBIRNEJV-UHFFFAOYSA-N 309.409 4.807 0 1 DJAF Clc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2n1 587968681 NUXARWSZVQXLAF-FLIBITNWSA-N 305.768 4.935 0 1 DJAF COc1ccc(-c2c(C)cccc2OCc2ccccn2)cc1 1857772111 KGQGQRHIIWSGCY-UHFFFAOYSA-N 305.377 4.645 0 1 DJAF COc1ccc(CN2CC[C@H]3C[C@H]2c2cc(Cl)ccc23)cc1 254129980 ZIEZOPLNSZFWFY-LIRRHRJNSA-N 313.828 4.783 0 3 DJAF CCC[C@H](C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1 13682153 HEFDYDISPNHKAM-QGZVFWFLSA-N 313.466 4.862 0 1 DJAF CCOc1cc(-c2ccc(C)cc2)cnc1Nc1cccc(C)n1 28528736 GYTGQPOZNMTILO-UHFFFAOYSA-N 319.408 4.903 0 1 DJAF Cc1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl 28897851 SVYVANGGEXSFSF-UHFFFAOYSA-N 318.207 4.609 0 1 DJAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 82035210 OUSYQBSJZLHBEK-SZELBSGTSA-N 320.517 4.531 0 1 DJAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@@H]1C2 100861341 FAWYJKWTZBQTRU-SDBHATRESA-N 313.224 4.686 0 1 DJAF CC[C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1O[C@H](C)c1ccccc1 103282137 VIAZJBCWJLJWGB-LCBMMCDXSA-N 324.420 4.582 0 1 DJAF Cc1cc(F)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c2c1 587023301 ICHOFZXOQJEMGN-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2n1 587129980 BBPGPOVISJFBNQ-UHFFFAOYSA-N 317.339 4.524 0 1 DJAF CCOc1cccc(OCC)c1-c1cc2c3c(cccc3n1)CC2 587214850 VPVIKULRRXSNRS-UHFFFAOYSA-N 319.404 4.798 0 1 DJAF O=C1C[C@@H](c2ccc3cc[nH]c3c2)Oc2c1ccc1c2CCCC1 587528205 XYXMXVQDFNVWQQ-FQEVSTJZSA-N 317.388 4.753 0 1 DJAF Cc1ccc(-c2[nH]c3cc(F)ccc3c2Cn2ccnc2)cc1 587636313 VUVVVTLZQRLZKQ-UHFFFAOYSA-N 305.356 4.527 0 1 DJAF CCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818529 IICJEEULESXOFP-ZWNOBZJWSA-N 314.242 4.744 0 1 DJAF Fc1cccc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587960224 YXNGKUMWJRWOME-UHFFFAOYSA-N 302.352 4.960 0 1 DJAF C[C@@H]1CCC[C@@]2(c3cccc(Br)c3CCN2C)[C@@H]1C 963289930 RVXPJLWIRCVCKW-XNJGSVPQSA-N 322.290 4.588 0 1 DJAF CCCCc1ccc(-n2nc3c(cnc4ccccc43)c2O)s1 29464589 IGASQLZUMQTNNX-UHFFFAOYSA-N 323.421 4.683 0 1 DJAF CC[C@H](NCc1coc(-c2cccc(F)c2)n1)c1ccccc1 72181135 QAZAUTIQGJPISC-SFHVURJKSA-N 310.372 4.722 0 1 DJAF COc1ccc(-c2cc(-c3cc4ccccc4n3C)on2)cc1 95559633 WRXFXOQIJYZGCR-UHFFFAOYSA-N 304.349 4.509 0 1 DJAF Clc1ccccc1Cn1ccc2nc(-c3ccccc3)nc-2c1 100065418 TYKDRMHMZCGPTE-UHFFFAOYSA-N 319.795 4.752 0 1 DJAF CC(C)(C)/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)n1ccnc1 103183229 MWCVAPAFWLJECD-GXDHUFHOSA-N 322.330 4.672 0 1 DJAF CC/C=C\[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C\C(=O)OC)O1 238787745 KQEJJCDYCOPPSL-MRBNIQPZSA-N 306.446 4.941 0 1 DJAF C/C=C(\C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@H]1C(C)C 238787978 PKQHNSVYCSSAAW-ZLEORZIESA-N 320.473 4.574 0 1 DJAF OCc1ccc(-c2nc3cc(Oc4ccccc4)ccc3[nH]2)cc1 586895544 MCKUBUVPACTIRG-UHFFFAOYSA-N 316.360 4.515 0 1 DJAF FC(F)(F)c1ccc2ncc(-c3nc4ccccc4[nH]3)cc2c1 587113753 ZCUCIECBFASUPV-UHFFFAOYSA-N 313.282 4.797 0 1 DJAF Cc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1Cl 587161265 LUZKSEUSMJXBMB-CHWSQXEVSA-N 300.764 4.935 0 1 DJAF O=C(CCSc1ccc(F)cc1)c1coc2ccccc12 587281100 VJAYWVROWIPMDW-UHFFFAOYSA-N 300.354 4.937 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(Cc1ccccc1)CC2=O 587478110 BALUEAVJHWFDLI-NRFANRHFSA-N 324.420 4.701 0 1 DJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)s1 587533624 YAIJGQCKFWAXLC-GOSISDBHSA-N 312.434 4.950 0 1 DJAF Cc1cnc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc2c1 587954907 CMHOKJMGBJAELR-SFHVURJKSA-N 313.404 4.641 0 1 DJAF COc1ccc(Cn2c(C)nc3cc(Cl)c(Cl)cc32)cc1 653699237 JLCAXZNJXLAHFP-UHFFFAOYSA-N 321.207 4.708 0 1 DJAF Cc1ccccc1-c1ccc(-n2cc(-c3ccccc3)nn2)cc1 1857637462 LOBGUILOEMIKHX-UHFFFAOYSA-N 311.388 4.910 0 1 DJAF CCCCCC=Cc1c(O)cc(CC=C(C)C)c2c1C[C@@H](O)O2 2356417617 GWSQXMVDKLYNRT-IBGZPJMESA-N 316.441 4.748 0 1 DJAF Cc1ccc(CSCCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1 4688280 IWKLJLOGQGOHSF-RYRKJORJSA-N 319.514 4.559 0 1 DJAF CC(=O)O[C@H](/C=C(\C)CCC=C(C)C)Cc1cccc(C=O)c1 14448066 JPZUTVKFPPGLMH-MBNYPGIVSA-N 314.425 4.666 0 1 DJAF COc1cccc2oc(-c3ccc(Cl)c(Cl)c3)cc(=O)c12 40504431 IYAPTTHGBGUKOU-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF CN(Cc1ccccc1)C12C[C@@H]3CC(C[C@H](C1)c1ccccc13)O2 45338791 KAKVRZUWLJNVOD-JREAUHRESA-N 319.448 4.669 0 1 DJAF CC(=O)c1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2c1 587073956 OGYXQCDKNGSKSR-UHFFFAOYSA-N 324.811 4.889 0 1 DJAF Fc1cc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2cc1F 587085452 TWQMMYHQVIGOLL-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF Cc1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1 587135880 HDTNEUJSQWPTCK-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF CO[C@@H]1C[C@H](c2ccccc2)Cc2c1nc1cccc3c1c2CC3 587214172 MJEYKHAFYSJJSK-OXQOHEQNSA-N 315.416 4.751 0 1 DJAF CCCc1c([C@@H]2CCOC(C)(C)C2)nc2cccc3c2c1CC3 587215636 KNTYMEGCCGGLSM-OAHLLOKOSA-N 309.453 4.959 0 1 DJAF CSc1ccc(-c2csc(CCc3ccncc3)n2)cc1 587924641 GZNBBNUDXYDSPC-UHFFFAOYSA-N 312.463 4.712 0 1 DJAF CC1=CC[C@H](C(C)C)C=C[C@](C)(O)CC=C[C@@]2(C)CC[C@H]1O2 2356649420 LXTMIBQQMKEULI-NMLBUPMWSA-N 304.474 4.800 0 1 DJAF FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CCC3)c(Cl)c1 33981507 NDVGZMNSCFPVKF-UHFFFAOYSA-N 321.129 4.687 0 1 DJAF Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)c1 98083787 LQPFYOKLKALXGI-UHFFFAOYSA-N 322.433 4.622 0 1 DJAF Cc1ccc(-c2nc(-c3nc4ccccc4[nH]3)c(C)s2)cc1 587012899 MYYOZTZNYMCIRT-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(C)c(C)c1)CC2=O 587487175 ZMONXCWTBQDSAW-IBGZPJMESA-N 310.393 4.668 0 1 DJAF CCCOc1cccc(Cc2nc3cc(Cl)cc(C)c3[nH]2)c1 587570434 WXKKMDQDHONZDU-UHFFFAOYSA-N 314.816 4.904 0 1 DJAF CC(=CC(=O)O)C[C@H](O)[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]21 2356304783 AYRMPPMTOCHJTL-NLPMXTIOSA-N 320.473 4.567 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23C)O1 2356395105 LNAOVKVRRZWZJC-UDCWSGSHSA-N 306.490 4.714 0 1 DJAF CC(C[C@]1(C)CCc2ccccc21)=C(C)C(=O)OC(C)(C)C 2356765163 VAFMVOFTSJJGQO-FQEVSTJZSA-N 300.442 4.959 0 1 DJAF C[C@H](Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1 3995657 QQJPJXPWFWDIGG-OAHLLOKOSA-N 321.386 4.859 0 1 DJAF C[C@@H](Cc1cccc2ccccc12)NCCCc1ccccc1 13736016 ZQVJZKCHKXLAIC-SFHVURJKSA-N 303.449 4.993 0 1 DJAF C/C=C/c1ccc2oc(-c3c(O)cc(OC)cc3OC)cc2c1 14680330 ZVUKDEUIFQUXQP-SNAWJCMRSA-N 310.349 4.856 0 1 DJAF c1ccc(-c2cc(-c3ccsc3)cc(-c3ccccn3)n2)nc1 26642105 VMBVCIDRRJWWIK-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF O=C(Nc1cc(Nc2ccccc2)nc2ccccc12)C1CCC1 40901302 JSVWLDCAMFPSOT-UHFFFAOYSA-N 317.392 4.717 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1C(F)(F)F 95572591 KEABUZHEZUGZSM-MFKMUULPSA-N 301.283 4.528 0 1 DJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N(C)C)CC[C@]12C 95590050 WVTWWSDDOKFHMU-OUCVULTDSA-N 323.565 4.956 0 1 DJAF Cc1ccc2c(c1)CCCN2c1nc(Cl)nc2ccccc12 103250688 URNSRCBJYLCWSG-UHFFFAOYSA-N 309.800 4.676 0 1 DJAF O=NC=C1C=CN(c2ccc(N3C=CC(=CN=O)C=C3)s2)C=C1 198206770 SWGSVBIKTNBEQI-UHFFFAOYSA-N 324.365 4.744 0 1 DJAF CCC[C@H](O)C/C=C\C/C=C\CCCCCCCC(=O)OC 230541071 NKSSFRCNBLNXBF-ONYDJUDWSA-N 310.478 4.944 0 1 DJAF OCCCCCCCCCCCc1nc2cc(F)c(F)cc2[nH]1 586894394 CKAYJAOKWZXYHU-UHFFFAOYSA-N 324.415 4.887 0 1 DJAF CCc1ccc(-c2nc(-c3nc4cc(C)cnc4[nH]3)cs2)cc1 587016504 XDBSWPFWHCCKRN-UHFFFAOYSA-N 320.421 4.619 0 1 DJAF Cc1cncc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587049552 MWWHHOIGPYOFPZ-UWVGGRQHSA-N 318.207 4.844 0 1 DJAF Fc1ccc2nc(C3(F)CCCCC3)[nH]c2c1Br 587132015 HAPKIOMLDUPCKJ-UHFFFAOYSA-N 315.161 4.593 0 1 DJAF CC(C)(C)c1cccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c12 587173888 KQIBZHLHBSVHSX-MRXNPFEDSA-N 310.372 4.676 0 1 DJAF CC1=CCC[C@@](C)(O)[C@H]2C=C(C(C)C)[C@@H](CC(C)=CCC1)O2 2356307479 YMMVBEODHQISIY-VAMGGRTRSA-N 304.474 4.944 0 1 DJAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1cc(F)cc(F)c1[C@@H]3O 26657242 FHKNTLPINYLAFY-GOSISDBHSA-N 313.347 4.634 0 1 DJAF CCOc1cc2ncnc(/C=C/c3ccccc3)c2cc1OCC 28951228 MVIQZBWZLCMZGF-ZHACJKMWSA-N 320.392 4.598 0 1 DJAF in-vivo CCOc1c(-c2ccccc2)cc(O)c(-c2ccccc2)c1O 40875919 FSSZLEJYIINGNP-UHFFFAOYSA-N 306.361 4.831 0 1 DJAF Cc1ccc([C@](O)(c2nc3ccccc3s2)C2CC2)c(C)c1 64549333 PZJDSSBDEFJKFP-IBGZPJMESA-N 309.434 4.559 0 1 DJAF CCCCC[C@@H]1C=C[C@@H]2C=CC(=O)[C@@H]2CC=CCCCC(=O)O1 253694595 XVEUTSYMDSLSBX-KZNAEPCWSA-N 316.441 4.536 0 1 DJAF Cc1ccc2c(ccc3nc([C@]45CCC[C@@H]4[C@H]4CC[C@H]5C4)[nH]c32)n1 586889700 MKTRXXPWNLPDKM-XWAOYIORSA-N 317.436 4.887 0 1 DJAF C/C=C/C=C/c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990335 BMLCEBHTCUUBGC-AOGGBPEJSA-N 313.356 4.741 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H]3SCCc4sccc43)[nH]c12 587036733 LATLPDMXAAFTOB-CQSZACIVSA-N 320.870 4.965 0 1 DJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc3ccccc3cc2[nH]1 587162887 FUZUNOKFQUOYOP-IBGZPJMESA-N 319.383 4.506 0 1 DJAF CCC[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587814951 XCNOZQSQCZSRSX-BMIGLBTASA-N 314.242 4.528 0 1 DJAF Cc1ccc(C)c(Cc2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587958855 KULZHNFNRJLWBN-UHFFFAOYSA-N 320.314 4.669 0 1 DJAF CCC(C)(C)[C@@H]1c2ccsc2CCN1Cc1cccnc1 962999377 RBXGVEGRNGDGFO-KRWDZBQOSA-N 300.471 4.679 0 1 DJAF CC1=CC=C(C(C)C)[C@@H](O)CC(C)=CCC=C(C)[C@H](O)CC1 2356375274 XGJYGZRCZJNSIR-UXHICEINSA-N 304.474 4.704 0 1 DJAF C/C=C1\C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 9226191 WDXRGPWQVHZTQJ-WUNHTLNSSA-N 312.453 4.644 0 1 DJAF CCc1ccc(Nc2cc(C)nc3ccc4c[nH]nc4c23)cc1 28770830 RXNLGBLKTHHKLT-UHFFFAOYSA-N 302.381 4.726 0 1 DJAF CCCc1c(CC[C@H](C)CCCC(C)C)[nH]c(=O)c(C)c1O 29131268 SUXQILONEZLJOV-CQSZACIVSA-N 307.478 4.736 0 1 DJAF biogenic COP(=O)(OC)[C@@H](/C=C/c1ccccc1)Nc1ccccc1 34892719 JCYGETVSCSXWBM-CLVCIHKQSA-N 317.325 4.624 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cccc(OC)c2[nH]1 587950750 CIRFQRLDBXOCNB-IPYPFGDCSA-N 302.418 4.618 0 1 DJAF CN(CCCCc1ccccc1)[C@@H]1CCc2ccsc2CC1 1911584195 ZIBJYGHZMITECJ-LJQANCHMSA-N 313.510 4.950 0 1 DJAF CC(=CCO)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21 2356549910 IOJVPVSNCYHILP-RARDXLECSA-N 320.473 4.569 0 1 DJAF C[C@@H]1C[C@@H]2CC(C)(C)C=C3CC[C@@H]4[C@H]([C@@H]1CC[C@@]4(C)NC=O)[C@H]32 2356702659 NYKQFGWZCBGFEZ-BMMISEIESA-N 315.501 4.556 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC2 13302141 QBSIRAFQXBAHET-YLJYHZDGSA-N 300.442 4.725 0 1 DJAF biogenic c1ccc(C2(c3ccccc3)CC[C@H]([C@@H]3CCCCN3)C2)cc1 13453647 HEBSPEQPBSFXJV-RXVVDRJESA-N 305.465 4.915 0 1 DJAF Cc1ccc(-c2cc3c4c(nccc4n2)-c2ccccc2C3=O)cc1 96934771 BJSKSHATXKAEIW-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF CC(C)C(=O)[C@H]1[C@H](c2ccc3ccccc3c2)C[C@H]2CC[C@H]1N2C 253849558 CPCMLFACLZPVQB-MHTWAQMVSA-N 321.464 4.631 0 1 DJAF Fc1cnc(Cl)c2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc12 587086738 DHAJLGFAFIPQCE-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF Cc1c(F)ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12 587152068 JRMRTTYXQYHAQV-GHMZBOCLSA-N 302.299 4.560 0 1 DJAF CC(C)C(C(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526847 UEGFUMAUXUOQGZ-GOSISDBHSA-N 300.442 4.827 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CC(=O)C[C@]12C 2356786848 SQQMOIGHDIGSOT-WSTZPKSXSA-N 304.474 4.683 0 1 DJAF CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1 36271630 MUSFCRGEWKAWEE-BDTNDASRSA-N 323.480 4.596 0 1 DJAF in-vivo CC1=CCC2=C(C)CC[C@@H]([C@H](C)CCC(=O)C(C)C)[C@@H](O)[C@H]12 39086040 HXCYOOITWWXZRA-IXMYUCAJSA-N 304.474 4.681 0 1 DJAF Brc1cncc(SC23CC4CC(CC(C4)C2)C3)c1 103266077 IKIUAVDTAUSOGJ-UHFFFAOYSA-N 324.287 4.905 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2cc(Cl)c(F)cc2[nH]1 587012649 QKCUBSQELCBZNB-UHFFFAOYSA-N 307.781 4.665 0 1 DJAF CC(C)(C)c1cccc2nc(-c3cc(S)ccc3F)[nH]c12 587142932 RIWKDBDJAOVDNY-UHFFFAOYSA-N 300.402 4.955 0 1 DJAF Cc1ccc(/C=C/c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1F 587146751 VGWDEGHHUJEOJE-SNAWJCMRSA-N 321.277 4.595 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2cc(Br)ncc2[nH]1 587966739 GJEZWWWLYRNTMD-YRNVUSSQSA-N 320.234 4.870 0 1 DJAF CC/C(=C/c1nc2ccc(C(=O)OC)cc2[nH]1)c1ccc(C)cc1 587967170 LYNIASRGVVTVSD-OWBHPGMISA-N 320.392 4.609 0 1 DJAF Oc1ccc2oc(-c3cc(Cl)c(O)c4ncccc34)cc2c1 653778056 JGXYRMHZQJZSQI-UHFFFAOYSA-N 311.724 4.713 0 1 DJAF CC=CC=CC=CCC[C@@H]1C[C@H](O)[C@H](CC2CCCCC2)N1C 2356733275 KQFSVLBLEAJLHF-HKBOAZHASA-N 317.517 4.859 0 1 DJAF CCN1Cc2ccc(Br)cc2CCc2ccccc21 36311175 JEAAZMWNYBDYRE-UHFFFAOYSA-N 316.242 4.574 0 1 DJAF CCCc1cn([C@@H](C)c2ccc3oc4ccccc4c3c2)nn1 84758926 QJNYLESYMLTOTL-ZDUSSCGKSA-N 305.381 4.739 0 1 DJAF COC(=O)/C=C\c1ccc(OC/C=C(\C)CCC=C(C)C)cc1 95592106 KSSYIBXTLHIBBX-ICMDQPEBSA-N 314.425 4.944 0 1 DJAF Clc1cccc(-c2nnc(CCc3c[nH]c4ccccc34)o2)c1 96917140 BSZPVNPGBDRROO-UHFFFAOYSA-N 323.783 4.657 0 1 DJAF COc1ccc2c(c1)OC1(CCC(c3ccccc3)CC1)CC2=O 103192749 NISOEWDVQXLHRN-UHFFFAOYSA-N 322.404 4.757 0 1 DJAF CC1=C[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC/C(C)=C\C(=O)O 238747532 SDNCUWYLZFLTRE-MNWPKSPASA-N 320.473 4.567 0 1 DJAF NC1CCC(c2nc3ccc(Sc4ccccc4)cc3[nH]2)CC1 587256893 TYOKJHVPRHRYDB-UHFFFAOYSA-N 323.465 4.699 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(Cl)c1Cl)O2 587378807 QEQNDERYIJSWQO-CQSZACIVSA-N 322.191 4.591 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(-c3ccccc3)co1)O2 587403708 KNGHPCZIWJDZBG-LJQANCHMSA-N 319.360 4.544 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccnc(Cl)c2[nH]1 587952094 YAJSEKWKLPMUEG-NSHDSACASA-N 323.783 4.905 0 1 DJAF CC1(C)CCC(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)CC1 587961836 GSFMNFBRNWOWAV-UHFFFAOYSA-N 322.355 4.643 0 1 DJAF CC1=CCCc2c(ccc3cc(-c4cc(O)cc(O)c4)oc23)O1 2356779434 AHMYEZVAUNVDLZ-UHFFFAOYSA-N 308.333 4.740 0 1 DJAF C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CCC21OCCO1 2106175 LPIHDSBQLYQECR-XVMXLUHGSA-N 316.485 4.938 0 1 DJAF biogenic C[C@@H]1CC[C@]23COC(=O)C2=CCC[C@H]3[C@@]1(C)CCc1ccoc1 4716540 GYQICJPGOHABHH-UDDICAGYSA-N 314.425 4.528 0 1 DJAF biogenic CC1(C)CC(=O)[C@@H]2C(=Nc3ccccc3N[C@@H]2c2cccs2)C1 4726810 MENYWKKZFQWSGT-ZWKOTPCHSA-N 324.449 4.993 0 1 DJAF CCN(CC)C(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1 13864669 UKJDCXLXYUNQJJ-UHFFFAOYSA-N 319.489 4.648 0 1 DJAF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C(=O)C=C(C)CC[C@H]12 14713028 CMHJRVRWFDDFCR-BOLBYERCSA-N 302.458 4.890 0 1 DJAF biogenic COC(=O)c1ccc(OC)c(C/C=C(\C)CCC=C(C)C)c1 15120544 KTZGUJOOGORFGG-OQLLNIDSSA-N 302.414 4.717 0 1 DJAF CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(Cl)c1 19734785 DHOADVOMRQGEJH-HNNXBMFYSA-N 313.832 4.538 0 1 DJAF CN([C@@H]1CCCc2ccccc21)[C@@H]1CCC(=O)c2ccccc21 45320801 APMAKBMWYBLDKA-WOJBJXKFSA-N 305.421 4.714 0 1 DJAF COc1cc(/C=C\c2ccc(C(F)(F)F)cc2)cc(OC)c1 64746407 HIVHPWQPQFOPCE-ARJAWSKDSA-N 308.299 4.893 0 1 DJAF COc1ccc(-c2cc(Oc3cc(C)cc(OC)c3)ccn2)cc1 95579895 NMOBRIDLAWFOOL-UHFFFAOYSA-N 321.376 4.867 0 1 DJAF Cc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1 102743562 YECAWEUPRWWWMF-QGZVFWFLSA-N 321.424 4.877 0 1 DJAF CCCc1ccc(-c2c(-c3ccc(O)c(C)c3O)n[nH]c2C)cc1 103336793 YPRFKQCSNYVFAX-UHFFFAOYSA-N 322.408 4.724 0 1 DJAF CC(C)(C)c1cccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc12 587177021 ZPSVXXRFTNNDBC-UHFFFAOYSA-N 308.360 4.543 0 1 DJAF c1ccc(-c2nc3cccc4c3c(c2[C@@H]2CCOC2)CC4)cc1 587215964 QFICTWYNBSDOOQ-MRXNPFEDSA-N 301.389 4.504 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(C1CCCC1)O2 587406503 RZDVYGDWGLUCHL-OAQYLSRUSA-N 321.420 4.628 0 1 DJAF CC(C)C(C(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526848 UEGFUMAUXUOQGZ-SFHVURJKSA-N 300.442 4.827 0 1 DJAF COCCc1[nH]c2cc(Cl)c(F)cc2c1-c1cccc(F)c1 587631104 XIJHRMKZVKBAGX-UHFFFAOYSA-N 321.754 4.955 0 1 DJAF Cc1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2n1 587956105 UDBUHLWNGGJJPX-SFHVURJKSA-N 313.404 4.641 0 1 DJAF CCCCC[C@H](O)C=CC=CCCCCC=CCC(=O)OC 2356467757 CFANLWSFFYHZDD-SFHVURJKSA-N 308.462 4.720 0 1 DJAF CC(C)n1c(N/C=C2\C=Nc3ccccc32)nc2ccccc21 103979710 OJKFFHTZXATTIO-WYMLVPIESA-N 302.381 4.786 0 3 DJAF CC(C)(C)N(CCC(=O)c1ccsc1)Cc1ccccc1 45373115 CVLXGFPVFXEPHD-UHFFFAOYSA-N 301.455 4.622 0 1 DJAF Nc1ncnc2c1sc1cc(-c3ccccc3Cl)ccc12 205456967 PKRLXOGRJPSIDK-UHFFFAOYSA-N 311.797 4.747 0 1 DJAF Cc1ccccc1OCCCOc1ccc(-n2cccc2)cc1 473114687 OUZBHNLKPMITPS-UHFFFAOYSA-N 307.393 4.634 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2cc(Cl)cc(C)c2[nH]1 587012750 UERYVFJJTVQXCW-UHFFFAOYSA-N 303.818 4.834 0 1 DJAF Fc1c(Cl)cc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1F 587042725 LITKCMXDEKROQE-NSHDSACASA-N 322.767 4.884 0 1 DJAF Cc1cc(Cl)cc2nc(CCc3ccccc3Cl)[nH]c12 587059558 SGABRLKSBHQKEY-UHFFFAOYSA-N 305.208 4.963 0 1 DJAF CCc1ccccc1NC(=O)c1nc2cc(C(C)(C)C)ccc2[nH]1 587241032 OKPJYVKVTRAPCJ-UHFFFAOYSA-N 321.424 4.675 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(OC(=O)c3ccccc3N)c2c1 587642550 MLLRNRFUOROHFU-GFCCVEGCSA-N 322.408 4.791 0 1 DJAF C[C@]1(Cc2ccccc2Cl)NCCc2cccc(Cl)c21 963389591 CDBJZZYOYXJGDV-QGZVFWFLSA-N 306.236 4.597 0 1 DJAF Cc1nc(NC(=O)Nc2cccc3ccccc23)c(C)c(C)c1O 1857753680 UOMJEWIKFNRSHK-UHFFFAOYSA-N 321.380 4.510 0 1 DJAF CC1=CCC[C@@](C)(O)C=CC[C@@](C)(O)C=CC(C(C)C)=CC1 2356805469 ZTXQGMSYHMQGCF-WOJBJXKFSA-N 304.474 4.704 0 1 DJAF c1ccc2c(c1)CC[C@H]1CN(C3C4CC5CC(C4)CC3C5)CC[C@@H]21 26168978 UIIOYXKVOHAMKF-YATOVZIHSA-N 321.508 4.863 0 1 DJAF CC(C)N1C(=O)C[C@H](c2cccs2)Sc2ccccc21 95559817 WCUJFUIFHQCFCR-OAHLLOKOSA-N 303.452 4.727 0 1 DJAF Clc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1Cl 586882716 AJEIIAOJQBKFBJ-DGIRIXITSA-N 322.239 4.733 0 1 DJAF COc1ccc2c(c1)-c1nc3cccc4c3c(c1CCS2)CC4 587358293 BVEKTWKEFDNZFC-UHFFFAOYSA-N 319.429 4.657 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C(C)(C)C)cc1)O2 587406796 VLEHKHMANOJKSA-NRFANRHFSA-N 323.436 4.755 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C)[C@H](C)C1)CC2=O 587487438 ZSNWHLAKIGFLDL-VPZZIHKRSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1sccc1Cl)CC2=O 587492966 DNDHDJSXSXUJPR-CQSZACIVSA-N 322.813 4.766 0 1 DJAF CC(=O)Oc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587629965 BFNFVXUKOXOAEB-UHFFFAOYSA-N 321.710 4.692 0 1 DJAF Cc1cc(Cl)cc2nc(COC/C=C\c3ccccc3)[nH]c12 587781173 RDSWRMHXWZULAW-YVMONPNESA-N 312.800 4.755 0 1 DJAF CSc1ccc(-c2csc(C[C@H](C)n3cccn3)n2)cc1 587924825 KPGVAFZLFKJBDJ-LBPRGKRZSA-N 315.467 4.532 0 1 DJAF Cc1ccccc1Nc1c(-c2cccs2)nc2cnccn12 4038586 CEPPHHROBYNDNA-UHFFFAOYSA-N 306.394 4.510 0 1 DJAF CC(C)=CCOc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 28474172 URVAZRXPVVXWID-UHFFFAOYSA-N 322.360 4.511 0 1 DJAF Clc1ccc(C2=NCCCN=C2c2ccccc2Cl)cc1 40976077 DDXOEFCWUNIMJN-UHFFFAOYSA-N 317.219 4.676 0 1 DJAF FC(F)(F)Oc1ccccc1-c1cccc(-c2cocn2)c1 58581697 QUFLMZRMQIORDK-UHFFFAOYSA-N 305.255 4.907 0 1 DJAF in-vivo Cc1cc(Cl)cc2c1N1Cc3cc(Cl)cc(C)c3N(C2)C1 103178480 BDNRRBLJHVDDGM-UHFFFAOYSA-N 319.235 4.908 0 1 DJAF FC(F)(F)Sc1ccc2nc(-c3occ4c3CCC4)[nH]c2c1 586905354 MJJOIUHPIDOSPY-UHFFFAOYSA-N 324.327 4.924 0 1 DJAF Fc1cc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2c(F)c1F 587112372 IXJDZLSIJCNKSS-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCCC(C)(C)C1)CC2=O 587485285 UMDHXALVMMDYNL-UGSOOPFHSA-N 316.441 4.895 0 1 DJAF CC[C@]12CC[C@H](C[C@]13CC(=O)c1ccc4c(c1O3)CCCC4)C2 587530388 UDGDQCUVSAEPFJ-DLPLYFIVSA-N 310.437 4.870 0 1 DJAF CC/C=C/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819761 NGPAASYDJUCEBM-WSRXOZTESA-N 324.237 4.686 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@H]2[C@@H](CC1)C2(C)C 2356412535 SLRZCXNZPMUKSC-XDNAFOTISA-N 304.474 4.681 0 1 DJAF CC=C(C)C(=O)OC[C@@H]1CC[C@H](C(C)C)c2cc(C)c(O)cc21 2356518601 VWGRLMRANJKGMI-JKSUJKDBSA-N 316.441 4.827 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 4720780 AYDJDNNMKHXZOQ-MISYRCLQSA-N 316.441 4.611 0 1 DJAF c1ccc(COc2nc(-c3ccccc3)nc3ccccc23)cc1 13743194 VVSSHGXQLCSRQK-UHFFFAOYSA-N 312.372 4.876 0 1 DJAF CCCCC/C=C/C=C\[C@H](O)CCCCCCCC(=O)OC 14494527 WRXGTVUDZZBNPN-DRXFNBNWSA-N 310.478 4.944 0 1 DJAF CC(C)N1CCC(Sc2c[nH]c3ccc(Cl)cc23)CC1 27884158 UVNIJODROUEOHS-UHFFFAOYSA-N 308.878 4.786 0 1 DJAF Clc1ccc(Nc2nccs2)cc1OCc1ccco1 28568066 GJXXAJXDSXQMMA-UHFFFAOYSA-N 306.774 4.712 0 1 DJAF CCCCC/C=C\C=C\[C@H](O)CCCC/C=C/CC(=O)OC 238731209 IZBZUBCXSHLOAF-KGIRTQAWSA-N 308.462 4.720 0 1 DJAF Cc1ccc2nc(Cc3ccc(Br)c(C)c3)[nH]c2c1 586977097 NGPCBIFXZRWRAJ-UHFFFAOYSA-N 315.214 4.533 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(CC)cc3[nH]2)s1 587014990 VHMJAMAGIHQBPQ-LLVKDONJSA-N 315.442 4.655 0 1 DJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(C)c(C)cc2[nH]1 587928905 DJQURQKNDFGFTK-YWZLYKJASA-N 306.409 4.634 0 1 DJAF Clc1ccccc1C(c1ccccc1Cl)n1ccnc1 27426047 VLTAZYMLCONRAD-UHFFFAOYSA-N 303.192 4.828 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCCC[C@H]23)c(C(F)(F)F)c1 95580643 LFKWVDHNWBUTDZ-JSGCOSHPSA-N 315.310 4.918 0 1 DJAF CN1[C@@H]2CC[C@@H]1[C@@H](Cc1ccccc1)C[C@H]2Cc1ccccc1 101051017 IVOKVSCIEVHNAL-CIAFKFPVSA-N 305.465 4.571 0 1 DJAF C/C(=C/C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O 214839298 KGKQMWYCRSQMPF-NYOBAXNTSA-N 322.489 4.791 0 1 DJAF COc1nccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c12 586878193 DNYSPORQKQZTKO-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C=CCCC3 586991808 WNAGMJLYYWAJIQ-UHFFFAOYSA-N 313.356 4.501 0 1 DJAF Fc1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c1 587023990 UGSWNRLOXWIVPW-UHFFFAOYSA-N 301.371 4.554 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C)C[C@@H]1CC)CC2=O 587481569 MSMIWHAGHGMWKO-PJSUUKDQSA-N 316.441 4.895 0 1 DJAF O=C1C[C@]2(CCC[C@H]2CCCF)Oc2c1ccc1c2CCCC1 587501262 BBJUKSQHCYZKBP-YWZLYKJASA-N 316.416 4.819 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3cccnc3)c2c1 587643853 XUYYEHIPNZSFSE-GFCCVEGCSA-N 307.397 4.637 0 1 DJAF CCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819061 KRMQOPZAWVBWCS-MEBBXXQBSA-N 314.242 4.744 0 1 DJAF Cc1cncc([C@@H]2c3ccsc3CCN2Cc2ccco2)c1C 962707163 HXBJFSWXGYLTSZ-IBGZPJMESA-N 324.449 4.501 0 1 DJAF CCCC[C@@H]1C[C@H]1[C@H](NC(=O)c1ccccc1)c1ccccc1 8607527 DBOVDKXHIQFVIQ-VAMGGRTRSA-N 307.437 4.984 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2 13302138 QBSIRAFQXBAHET-FXAWDEMLSA-N 300.442 4.725 0 1 DJAF biogenic COc1cc(-c2c(C)c(C)cc3cc(OC)c(O)cc23)ccc1O 13434346 UZQGODFKIYWCJR-UHFFFAOYSA-N 324.376 4.552 0 1 DJAF biogenic COc1ccc(NC[C@H]2CCc3ccc4ccccc4c3O2)cc1 169333234 QBMKFRSEAYSQHO-LJQANCHMSA-N 319.404 4.654 0 1 DJAF CC(=O)Nc1ccccc1-c1cccc2c3ccccc3n(C)c12 1857757627 YAEPCXNGWHFRIF-UHFFFAOYSA-N 314.388 4.957 0 1 DJAF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C 2356559305 FRYRJVDSUKOBCX-AABGKKOBSA-N 306.490 4.621 0 1 DJAF C[C@H](CCC(=O)O)CC[C@@H]1C=CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C 2356650925 WFFPYISFOFMHHG-ZFCANOHDSA-N 320.473 4.855 0 1 DJAF Cc1ccc([C@H](c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 5892468 JEVPGEQVOZXWRA-OAQYLSRUSA-N 313.404 4.824 0 1 DJAF O=C(C[C@H](C(=O)c1ccsc1)c1ccccc1)c1ccccc1 6582087 PQZHNLLMWGSENC-SFHVURJKSA-N 320.413 4.988 0 1 DJAF COc1ccc(/C(=C(\C)C[C@H](C)C(=O)O)c2ccccc2)cc1 45191346 AMARXJFXWNSKRH-FHHIAAGZSA-N 310.393 4.628 0 1 DJAF COc1ccc2c(c1)sc1c(Nc3ccc(C)cc3)ncnc12 95594271 VUCGPHXUWGCTFL-UHFFFAOYSA-N 321.405 4.905 0 1 DJAF COc1ccc2nc([C@@H](C)Oc3ccc(Cl)cc3C)[nH]c2c1 587067786 PATXTHTXCLKCPE-LLVKDONJSA-N 316.788 4.673 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1 587161832 RGRRIXDBUYTAKD-IRXDYDNUSA-N 306.384 4.852 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cscc1Cl)CC2=O 587495575 PBRDKXDMDTZNFP-HNNXBMFYSA-N 322.813 4.766 0 1 DJAF CSC[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587530681 DEVKEBNQJLLLIF-LJQANCHMSA-N 318.482 4.679 0 1 DJAF Cc1c(Cc2ccccc2Br)[nH]c2cccc(F)c12 587632235 HKWYIDJGNJPOCF-UHFFFAOYSA-N 318.189 4.969 0 1 DJAF Cc1cccc([C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c1C 963113386 TVDZKXODIQRAAF-NQIIRXRSSA-N 309.428 4.727 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCOC)c1ccccc1 963256456 CGCNRCWVHSJYRZ-PGRDOPGGSA-N 323.480 4.623 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cc(O)cc4[C@H]3CC[C@@]12C 2356790041 FAPSSVCVOXAHBA-NXIXHYNASA-N 312.453 4.762 0 1 DJAF CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C 15924706 LHLJTHPNSHNCRK-SFHVURJKSA-N 301.478 4.621 0 3 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1C=C2 13302107 SEJZZXYEUMTCIZ-DCPHZVHLSA-N 300.442 4.597 0 1 DJAF biogenic CC(C)(C)O[C@H]1CC[C@@H]2[C@H]3CC[C@H](CCO)C[C@@H]3CC[C@]12C 27519969 FCJFBYQAMNQGPO-PHEZNFQVSA-N 308.506 4.795 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 40646363 QWVWXRKHAXWWSV-PRDKCSMWSA-N 316.485 4.515 0 1 DJAF COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1 49089123 CSOVNVVELABEER-UHFFFAOYSA-N 318.298 4.771 0 1 DJAF CCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1 216011223 UJSZCNFPEQRZEG-UHFFFAOYSA-N 315.756 4.585 0 1 DJAF CC1=C2CC/C(C)=C/[C@@H](O)C/C(CO)=C/C[C@@H](CC1)C2(C)C 238788882 GCPPQPWPLQETFO-VPRJGNKNSA-N 304.474 4.539 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2ccc(F)c(F)c2[nH]1 586964101 USPOQYPSHUAOSF-JTQLQIEISA-N 304.365 4.836 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2ccc(Cl)nc2[nH]1 587066306 KTQGOGMFKXCCDY-SECBINFHSA-N 322.195 4.713 0 1 DJAF Fc1ccc2c(-c3nc4cc(Cl)c(Cl)nc4[nH]3)coc2c1 587174482 JPQXYTTZFOBNSU-UHFFFAOYSA-N 322.126 4.817 0 1 DJAF CO[C@H]1C[C@H](c2ccccc2)Cc2c1nc1cccc3c1c2CC3 587214175 MJEYKHAFYSJJSK-UZLBHIALSA-N 315.416 4.751 0 1 DJAF C[C@]1(c2nc3ccccc3[nH]2)CCCC2=Nc3ccccc3CN21 95568161 CJKMNGYTSPWFGE-HXUWFJFHSA-N 316.408 4.508 0 3 DJAF C/C1=C\C=C(\C(C)(C)O)[C@@H](O)C/C(C)=C/CC/C(C)=C/CC1 13384518 SAZDJCIBQKXMSM-JCUCSQORSA-N 304.474 4.848 0 1 DJAF CC[C@@H](NCc1coc(-c2ccccc2C)n1)c1ccccc1 72184836 YKDYQEZJPUAFJU-LJQANCHMSA-N 306.409 4.891 0 1 DJAF CC1=C2C[C@@]34CC[C@H]5CCC[C@@H](C=C[C@H]3N3CC3)[C@]4(C)[C@@]25CC1 85548296 HGVUZSKYHURSNZ-KMNJVMMSSA-N 309.497 4.944 0 1 DJAF biogenic,in-vitro C[C@H]1CCC[C@]23CCN(C=C4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 195050061 VBZDZWBYKYVNKN-JNHSIYEJSA-N 323.480 4.764 0 1 DJAF COc1cccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c12 586896697 JPWGVZAATJVVMQ-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF CCC=CCCCCCCCC=CC=C[C@H](O)CC(=O)OC 2356426228 ZWGPEBLCZNFDFJ-SFHVURJKSA-N 308.462 4.720 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC(=O)[C@@]4(C)C=C[C@@]3(CC[C@]12C)C4 2356536149 POJINKAODPGLPR-QLGJKCLRSA-N 314.469 4.724 0 1 DJAF CC(=CCC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]2(C)O)C(=O)O 2356563012 NNFYFCOVUAFSET-BDUQCRIQSA-N 322.489 4.791 0 1 DJAF CC[C@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13489981 PZFVISYBXMCPDS-KRWDZBQOSA-N 303.764 4.866 0 1 DJAF COc1ccc2c(c1)CC[C@@H]2CCCN1CCCC(C)(C)C1 13781272 ICCQZPVAIITDSY-INIZCTEOSA-N 301.474 4.627 0 1 DJAF CC(C)=CCC[C@]1(C)CC[C@H](CO)[C@@](C)(O)[C@@H]1CC=C(C)C 14585271 IYKSOHGWBCNIHJ-UAFMIMERSA-N 308.506 4.865 0 1 DJAF biogenic Cc1c(OCC(C)C)ccnc1CCc1cc2ccccc2o1 27435494 QHBMUQSZSKZAPQ-UHFFFAOYSA-N 309.409 4.956 0 1 DJAF CCc1ncnc(N[C@H](C)c2ccc3c(c2)CCCC3)c1Cl 28887583 FXHWVGRVVIRONF-GFCCVEGCSA-N 315.848 4.744 0 1 DJAF Fc1ccc(Oc2c3cc4c(cc3nc3occc23)OCO4)cc1 29044006 AMHJLQGGNHMOPW-UHFFFAOYSA-N 323.279 4.641 0 1 DJAF Cc1cc2c(-c3cc(O)cc(Nc4cccnc4)c3)cccc2[nH]1 34603575 UZKIZUAQXBIZHA-UHFFFAOYSA-N 315.376 4.988 0 1 DJAF C/C=C/[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 36087928 HMWVXXOYSTWBTG-PCIKECSFSA-N 312.453 4.644 0 1 DJAF Clc1cccc(COc2ccc(-c3nnco3)cc2Cl)c1 40420220 WLWZWUGNYSXDPY-UHFFFAOYSA-N 321.163 4.622 0 1 DJAF CC(C)(C)c1ccc(-c2cc3nc(O)c4ccccc4n3n2)cc1 43023004 ZYKNFQCMFXLAGP-UHFFFAOYSA-N 317.392 4.553 0 1 DJAF C[C@H]1CCCC[C@@H]1N(C(=O)c1cc(C2CC2)on1)C1CCCC1 73403504 HMRCUYGASMXTND-GUYCJALGSA-N 316.445 4.516 0 1 DJAF C/C=C(\C)[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C(C)(C)CCC[C@]23C)[C@H](O)O1 95911315 RKHJZORJMYOBRS-IFAADXKYSA-N 306.490 4.919 0 1 DJAF biogenic,in-vitro c1ccc(-c2ccc([C@H](c3ccccc3)n3ccnc3)cn2)cc1 96282891 KSDCTOSTPCSIPT-NRFANRHFSA-N 311.388 4.583 0 1 DJAF CN(c1cccc(F)c1)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1 101879398 ZPQHEEIPCBIUCN-ROUUACIJSA-N 322.383 4.992 0 1 DJAF O=C(Nc1cc2ccc(Oc3ccc(F)cc3)cc2cn1)C1CC1 169699984 BBKWWYOHOJWDFY-UHFFFAOYSA-N 322.339 4.515 0 1 DJAF Cc1c(C(C)(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586993176 UOODHEBBJHFZDE-UHFFFAOYSA-N 317.388 4.758 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(C)c(F)cc3[nH]2)s1 587013784 CEHSKOILSQEOTK-SNVBAGLBSA-N 319.405 4.540 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cc(C)c(F)cc2[nH]1 587156564 WCWMMPNNDMLDJV-HNNXBMFYSA-N 302.324 4.680 0 1 DJAF Nc1ccc2oc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2c1 587251274 AUASAMZRZQVWAT-UHFFFAOYSA-N 318.163 4.865 0 1 DJAF O=C1C[C@H](c2c(F)cccc2F)Oc2c1ccc1c2CCCC1 587502425 DLZXGGRVJJZFNB-QGZVFWFLSA-N 314.331 4.550 0 1 DJAF CC(=C/C(=O)O)/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C 685933132 CAAFTBWHFUPDGX-CUWWNPFJSA-N 312.409 4.864 0 1 DJAF in-vivo CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccnn1C1CCCC1 963243880 UBPSJTAZJUFVHY-HRAATJIYSA-N 323.484 4.744 0 1 DJAF CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 13302239 OVZJPSRACVBRNG-PXNSSMCTSA-N 300.442 4.584 0 1 DJAF biogenic C1=C(c2ccccc2)CCN(Cc2ccn(-c3ccccc3)c2)C1 13744971 LYPHIBLOFUSFAM-UHFFFAOYSA-N 314.432 4.767 0 1 DJAF CCOc1ccc(-c2nc3c4ccccc4ccc3n2C)cc1 27707670 NCSSOQCKAGZHAT-UHFFFAOYSA-N 302.377 4.792 0 1 DJAF CCN1CC[C@H]2[C@H](C1)c1ccc(C)cc1[C@@H]2c1ccc(C)cc1 27856693 AYJJTPLDSZAGGA-KSEOMHKRSA-N 305.465 4.874 0 1 DJAF CC[C@H]1CCCCN1c1cc(Oc2ccccc2Cl)ncn1 82067412 ILJQPEAXTCKWRU-ZDUSSCGKSA-N 317.820 4.691 0 1 DJAF c1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)cs2)cc1 225182779 YZQQRDRNKQWHRY-UHFFFAOYSA-N 324.493 4.869 0 1 DJAF CCNC(=O)Nc1ccc(/C=C/c2cccc(Cl)c2)cc1 473098109 FIOCAEPFNUKFIP-VOTSOKGWSA-N 300.789 4.652 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc1 586882137 UVZKGTIOSTVISM-QGZVFWFLSA-N 322.412 4.641 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1 587114986 BXVWUQJWKSVKIU-UHFFFAOYSA-N 319.330 4.941 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(Cl)c3[nH]2)c1F 587152949 TWFIAORHZUNDAF-UWVGGRQHSA-N 304.727 4.766 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587160431 CHFZGNFOECRGCC-VHSXEESVSA-N 322.170 4.675 0 1 DJAF Fc1ccc2[nH]cc(Cc3nc4cc(Cl)cc(F)c4[nH]3)c2c1 587175114 QFDZCZQXZQSGCY-UHFFFAOYSA-N 317.726 4.567 0 1 DJAF CC[C@@H]1c2cc(OC)ccc2Cc2c1nc1cccc3c1c2CC3 587213273 GVLPAGJWCOOGHF-MRXNPFEDSA-N 315.416 4.788 0 1 DJAF COc1ccc(C)cc1NCCCc1nc2cc(C)c(C)cc2[nH]1 587229206 RNAOJNWXJXYGRS-UHFFFAOYSA-N 323.440 4.541 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(-n3nnc4ccccc43)c2c1 587640954 CUPANWWGMJKGEL-GFCCVEGCSA-N 304.397 4.724 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(Cl)nc2[nH]1 587950855 DKZCCOKMUSMENI-GVXVVHGQSA-N 307.825 4.658 0 1 DJAF CC/C(=C\c1nc2cc(OC)c(F)cc2[nH]1)c1ccc(C)cc1 587966040 HDKWWWOTTZUZCE-UKTHLTGXSA-N 310.372 4.970 0 1 DJAF CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1 15924657 ZKWBMFJRROCNHI-IBGZPJMESA-N 313.489 4.765 0 3 DJAF c1ccc(CCCCN2CCC(Cc3ccccc3)CC2)cc1 13475727 JWQSCIOWKPWNLB-UHFFFAOYSA-N 307.481 4.964 0 1 DJAF CC(C)/C=C/c1cc(O)cc2cc(-c3cc(O)cc(O)c3)oc12 38286762 ZKOVLDBHCOYIEA-ONEGZZNKSA-N 310.349 4.886 0 1 DJAF C[C@](O)(c1ccc2ccccc2c1)c1nc2ccccc2s1 64549335 ZOHCEYGJHAVSKT-IBGZPJMESA-N 305.402 4.705 0 1 DJAF O=C(OCCC1CCCCC1)c1csc(-c2ccccc2)n1 82088126 HZFBEBOJCTYJLY-UHFFFAOYSA-N 315.438 4.937 0 1 DJAF Cc1ccccc1CNc1ncnc2sc3ccccc3c12 95580562 BIOODYUHEWUKRD-UHFFFAOYSA-N 305.406 4.765 0 1 DJAF OCc1c(Cl)ccc(Oc2ccc(Cl)cc2Cl)c1O 169701478 OZBAYNMQOZTIKB-UHFFFAOYSA-N 319.571 4.637 0 1 DJAF CC(C)=CC(=O)NCC[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C\Cl 200955916 MOHXYZAMHAZRDC-GXVZJEIESA-N 309.881 4.986 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 299847670 AURFZBICLPNKBZ-DDYSHWNRSA-N 318.501 4.595 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2ccc(Cl)nc2[nH]1 586964327 XZZGJNXQPYHPEL-JTQLQIEISA-N 303.818 4.606 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)(C(C)(C)C)O2 587404293 WGZPAAAYOGFWHQ-OAQYLSRUSA-N 323.436 4.570 0 1 DJAF C[C@@]1([C@@H]2C[C@H]3C=C[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521266 BMIBFCHDGVUKMY-RDIVWBNJSA-N 308.421 4.502 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(Cl)ncc2[nH]1 587951922 JUGCVDQFJOQZIR-MJVIPROJSA-N 307.825 4.658 0 1 DJAF c1ccc2sc(-c3ccc4nc(CC5CC5)[nH]c4c3)nc2c1 587962014 HSLKSANISDSLSW-UHFFFAOYSA-N 305.406 4.792 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1857572072 MNRHZPCIEGLWGK-ZUHHCLADSA-N 314.469 4.724 0 1 DJAF O[C@H](Cc1ccccc1)c1cc(-c2ccccc2)cc2[nH]ncc12 1857583169 XIXOVOQWDOBWEX-OAQYLSRUSA-N 314.388 4.506 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(CO)CC[C@H]1C 2356784727 PVBKHWHXNRGSBL-VUBSUSDNSA-N 320.473 4.569 0 1 DJAF CCC1=CN(CC(=O)c2ccc(Cl)c(Cl)c2)[C](C)C=C1 2356870891 JCCZFHORPYDJLD-UHFFFAOYSA-N 309.216 4.894 0 1 DJAF CCCc1nc2ccc(C)cn2c1Cc1ccc(OC)cc1C 72139362 QANVKQHNGJYUCU-UHFFFAOYSA-N 308.425 4.503 0 3 DJAF C[C@H]1CN(C/C=C\c2ccccc2)CC[C@@]1(C)c1cccc(O)c1 13779627 SUIRCGLIUIROIR-CTHQAFISSA-N 321.464 4.705 0 1 DJAF O=C1c2ccccc2-c2c1c1ccccc1n2Cc1ccccc1 35573895 HJOWZFVFVICJCK-UHFFFAOYSA-N 309.368 4.901 0 1 DJAF CCC(CC)OC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 45195179 LUPGDJUCOVTQOI-OAHLLOKOSA-N 324.420 4.753 0 1 DJAF C/C=C(/C)C(=O)O[C@@H]1CC=C(C)CCCC(C)(C)[C@@H](O)C=C1C 253780865 PEHOVSYWKFYAKR-ISSRSGDBSA-N 320.473 4.718 0 1 DJAF Cn1ccc2cc(-c3nc4cccnc4n3C3CCCC3)ccc21 299820079 DNRDKTMYWHGGNV-UHFFFAOYSA-N 316.408 4.705 0 1 DJAF CC(C)(C)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1 587055193 UMLZUVFLGKPAKD-UHFFFAOYSA-N 300.789 4.886 0 1 DJAF Cc1ccccc1OCC(=O)c1coc2ccc(Cl)cc12 587276234 OCWDFUZHBYFHLF-UHFFFAOYSA-N 300.741 4.656 0 1 DJAF Cc1cccc(OCc2nc3ccc(Cl)c(C)c3[nH]2)c1C 587564854 ZMSMVQUEFKQKSV-UHFFFAOYSA-N 300.789 4.721 0 1 DJAF CCCCOC(=O)CC=CC[C@@H]1CC2=C[C@H](CC)CC[C@@H]2CO1 2356789094 CWOBRIOEGBYNCW-ZHALLVOQSA-N 320.473 4.818 0 1 DJAF FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3ccccc32)c1 28008542 LWXKKDYZAXBAPH-MSOLQXFVSA-N 317.354 4.988 0 1 DJAF CCCN(CCCc1ccccc1)[C@@H]1CCc2c(O)cccc2C1 28014565 JDFJIIFJUYGMQT-HXUWFJFHSA-N 323.480 4.594 0 1 DJAF Clc1cccc([C@H](c2ccc3[nH]ccc3c2)n2ccnc2)c1 28570059 RYFSNZMKWWVYFK-GOSISDBHSA-N 307.784 4.656 0 1 DJAF CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccsc2)C1 29328756 VKTALASDYHQYCC-KRWDZBQOSA-N 315.482 4.841 0 1 DJAF O=C(O)CCCCCCC[C@@H]1C[C@H]2[C@H]1[C@@H]1[C@@H]3[C@H]4CC[C@@H]4[C@H]3[C@@H]21 102184745 ZKKJRZDMLYQUNK-VSNQCIAKSA-N 302.458 4.586 0 1 DJAF CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1nnc(-c2cccs2)o1 103274432 OOAJKRNXFWTPLO-XVKPBYJWSA-N 315.225 4.857 0 1 DJAF CC(=O)c1ncc(Sc2ccc(Cl)c(Cl)c2)s1 223798418 DRICZDBDESNMLY-UHFFFAOYSA-N 304.223 4.804 0 1 DJAF Clc1cccc2nc([C@@H]3SCCc4sccc43)[nH]c12 587036610 HMCKBZATHHZBQV-CYBMUJFWSA-N 306.843 4.657 0 1 DJAF FC(F)(F)Sc1ccc(/C=C/c2nc3cnccc3[nH]2)cc1 587124230 JUFOXIVRURAYKM-ZZXKWVIFSA-N 321.327 4.740 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc4ncccc4c3[nH]2)c1 587161887 SIXSJHOAQQFSGQ-LSDHHAIUSA-N 303.340 4.521 0 1 DJAF CC[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504113 MRPKHGLDEZTRBZ-NRFANRHFSA-N 324.395 4.975 0 1 DJAF C1=C[C@@H]2C[C@H]1C[C@H]2c1nc2cccc(OCc3ccccc3)c2[nH]1 587966384 DXMMXHLHJMNWTD-GVDBMIGSSA-N 316.404 4.822 0 1 DJAF CCc1ccc(-c2cn([C@H]3CCCCc4ccccc43)nn2)cc1 1857605123 CPXLWQRJEMIMOW-NRFANRHFSA-N 317.436 4.823 0 1 DJAF CC(C)=C[C@H]1C=C(C)[C@H](C)[C@@H](C)[C@H]1COC(=O)c1ccco1 4008361 ACKMFAJLWKKSKH-VVLHAWIVSA-N 302.414 4.867 0 1 DJAF CC(C)(C)c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1 587089950 JMLOAMFMAVASQE-LBPRGKRZSA-N 308.706 4.784 0 1 DJAF Fc1ccc(/C=C\c2nc3cc(Cl)c(F)cc3[nH]2)c(F)c1 587147951 DKQDANABLDDRLX-RQOWECAXSA-N 308.690 4.804 0 1 DJAF O=C(Cc1ccc(F)c(F)c1)c1coc2ccc(Cl)cc12 587277853 GBXYRHGYJUTCRN-UHFFFAOYSA-N 306.695 4.790 0 1 DJAF COc1ccc(-c2cccc(-c3nc4c(C)nccc4[nH]3)c2)cc1 587935609 PEYPAYHOPJAXCE-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF CC[C@H](C)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587954768 CELWKOQUDXHQLK-LURJTMIESA-N 321.140 4.858 0 1 DJAF c1ccc([C@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)cc1 1857565305 USBMKVKFGVAAFR-SBHAEUEKSA-N 305.421 4.810 0 1 DJAF O=C1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 859689 KTKQUJMRVJYDAE-LLVKDONJSA-N 307.176 4.807 0 1 DJAF CCCN(CCCc1ccccc1)[C@H]1CCc2c(O)cccc2C1 28014570 JDFJIIFJUYGMQT-FQEVSTJZSA-N 323.480 4.594 0 1 DJAF CCP(CCP(CC)c1ccccc1)c1ccccc1 43241923 CJHSDHBPSJSNOW-UHFFFAOYSA-N 302.338 4.641 0 1 DJAF O=C1C[C@]2(CCc3cccc(F)c32)Oc2c1ccc1c2CCCC1 587510965 ZNOOKUJDEGAEPD-NRFANRHFSA-N 322.379 4.511 0 1 DJAF CCCC/C=C/c1nc2c(Cl)c(Br)cnc2[nH]1 587965091 GVENCPHULIZOOU-AATRIKPKSA-N 314.614 4.577 0 1 DJAF C[C@H]1C[C@H](C(=O)Nc2nc3ccccc3s2)CC(C)(C)C1 1857766007 IOQFLVZDQRVGFW-RYUDHWBXSA-N 302.443 4.697 0 1 DJAF CC1=CC=C(C(C)C)[C@H](O)CC(CO)=CCCC(C)=CCC1 2356678910 XRTMCQOTFQKQKG-HXUWFJFHSA-N 304.474 4.705 0 1 DJAF C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@H](Cc2cccc(O)c2)C1 2356773430 ZBYDMQGSEAHIOB-XFQXTVEOSA-N 308.421 4.967 0 1 DJAF CC1(C)C=Cc2cc(-c3noc(-c4ccccc4)n3)ccc2O1 168835 SYTKRNPOVJPTPY-UHFFFAOYSA-N 304.349 4.588 0 1 DJAF CC1=Nn2cc(-c3ccccc3)nc2S[C@@H]1c1ccccc1 8342596 HHQFOTIBZBYUKK-KRWDZBQOSA-N 305.406 4.621 0 1 DJAF CC(C)CCC[C@H](C)CCC[C@@](C)(Br)C(=O)O 13386407 KRWIGFWKVNKNSO-GXTWGEPZSA-N 307.272 4.857 0 1 DJAF biogenic COc1cccc2c1[C@@H]1CCN([C@H](C)c3ccccc3)[C@@H]1CC2 13826539 CNUOCCQKLNCSJD-ATZDWAIDSA-N 307.437 4.561 0 1 DJAF COC(=O)c1ccc(C/C=C(\C)CCC=C(C)C)c(OC)c1 15120550 GSPZMQRFMGUHAK-OQLLNIDSSA-N 302.414 4.717 0 1 DJAF CC12C[C@@H]3CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)C34C[C@H]1[C@H]2C4 15268886 MWAMRLIQNGNHLA-URFRKAOKSA-N 302.458 4.730 0 1 DJAF biogenic CCN(CC)Cc1ccc2c(c1)-c1[nH]nc(-c3ccsc3)c1C2 40567277 SSJCJGVOKOWXHB-UHFFFAOYSA-N 323.465 4.551 0 1 DJAF Cc1csc(NC(=O)c2cccc(Oc3ccccc3C)c2)n1 40899552 VZYOYZCGXGQRIZ-UHFFFAOYSA-N 324.405 4.805 0 1 DJAF Oc1ccc(-c2ccc3c(O)cccc3c2)c(C(F)(F)F)c1 73196548 RSPQKOGSXGQGTP-UHFFFAOYSA-N 304.267 4.937 0 1 DJAF C=C(c1ccc(OC)cc1)c1sc(-c2ccc(C)cc2)nc1O 169727718 JHGVSFXSKPREAG-UHFFFAOYSA-N 323.417 4.894 0 1 DJAF CC(C)Oc1cc2nc(C3=CCCC3)[nH]c2cc1Br 586883465 JWSYFMKWVSQIKF-UHFFFAOYSA-N 321.218 4.680 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(Cl)c3[nH]2)c1F 587152952 TWFIAORHZUNDAF-ZJUUUORDSA-N 304.727 4.766 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587161408 NNZNIYQIVIBHCE-UONOGXRCSA-N 300.764 4.935 0 1 DJAF COCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587630027 DOCCANJQERITKO-UHFFFAOYSA-N 307.727 4.913 0 1 DJAF CC(C)[C@H]1C[C@]2(CCO1)NCCc1cccc(-c3ccccc3)c12 962666217 LJOJEZZJVWFVAT-IRLDBZIGSA-N 321.464 4.530 0 1 DJAF C[C@H]1C[C@@H](C(=O)Nc2nc3ccc(F)cc3s2)CC(C)(C)C1 1857774574 WSJVSSXUMVRWEQ-WDEREUQCSA-N 320.433 4.836 0 1 DJAF COc1ccc(-c2cn3cccc(-c4ccc(F)cc4)c3n2)cc1 1911576579 OCRQBKLYBSNJET-UHFFFAOYSA-N 318.351 4.816 0 1 DJAF CCCCNC(=O)Oc1nc(-c2ccccc2)sc1CCC 13822617 HTSCNLBBAYAGOO-UHFFFAOYSA-N 318.442 4.651 0 1 DJAF Cc1cc(C)nc(Nc2ccc(C(C)C)cc2Br)n1 27897383 YQAFFHYPUXODMI-UHFFFAOYSA-N 320.234 4.723 0 1 DJAF C[C@H](CN1CCCCC1)c1cccc(C(=O)c2ccccc2)c1 29411886 QHUIDXGYLJABPY-QGZVFWFLSA-N 307.437 4.507 0 1 DJAF Cc1cccc(-c2nc(C(C)(C)C)cn2-c2ccc(F)cc2)n1 43079719 BOOBGUGUQRZOIA-UHFFFAOYSA-N 309.388 4.679 0 1 DJAF COc1ccc2nc(/C=C/c3cccc4ccc(C)nc34)[nH]c2c1 45301354 XBQADRPMBCUTHH-DHZHZOJOSA-N 315.376 4.599 0 1 DJAF CCCCC[C@H]1CCCC[C@H]1N(C)c1ncnc2[nH]ccc12 66252275 RZSNEVHHIPCCOX-GOEBONIOSA-N 300.450 4.533 0 1 DJAF CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)OC 199412497 BGHALTBJTYRCGM-ZUGARUELSA-N 306.446 4.928 0 1 DJAF Oc1ccc(-c2ccc3[nH]ccc(=Nc4ccccc4)c3c2)cc1 473121460 PPIOYQQBPGGHJC-UHFFFAOYSA-N 312.372 4.773 0 1 DJAF Cc1ccc2c3c(cc(C(F)(F)F)nc13)-c1ccccc1C2=O 586994005 UDCIGYLVLHVTDI-UHFFFAOYSA-N 313.278 4.773 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@H](C1CC1)C4)-c1ccccc1C2=O 587100023 DIYWQNFAZRMYNE-INIZCTEOSA-N 311.384 4.804 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C(C)(C)C)c1)O2 587405911 OCMPESPAPJARRF-GOSISDBHSA-N 309.409 4.581 0 1 DJAF CCOc1cc(-c2nc3cc(C)c(Cl)cc3[nH]2)ccc1C 587778818 UPMQXDJMCUBZCR-UHFFFAOYSA-N 300.789 4.899 0 1 DJAF CC1=C(CC[C@H](C)CCO)[C@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC1 2356475453 DABSRHLAAOLYKW-MKNHVETJSA-N 308.506 4.699 0 1 DJAF Clc1ncc(C(Cl)(Cl)Cl)nc1-c1ccccc1 1660477 XZXCEDQKRAVPCL-UHFFFAOYSA-N 307.995 4.624 0 1 DJAF Cc1ccc(OCCCCN[C@H]2CCC[C@H](C)[C@H]2C)c(C)c1 13153313 JFVXGMCWCRFNIA-UHOSZYNNSA-N 303.490 4.877 0 1 DJAF CCN(CC)CCC1=C([C@H](C)c2ccccn2)c2ccccc2C1 13493477 SZXDNUASCUAYNA-QGZVFWFLSA-N 320.480 4.927 0 1 DJAF CCc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12 21263129 DLJFLRQDOOKMOE-UHFFFAOYSA-N 316.740 4.507 0 1 DJAF Clc1ccccc1[C@H]1SC2(CCNCC2)c2ccccc21 27870729 INVZGQSAMGFZGO-KRWDZBQOSA-N 315.869 4.755 0 1 DJAF CN(C)c1nc(-c2cc3ccccc3s2)c2sccc2n1 29048036 XRBONJUPIUVING-UHFFFAOYSA-N 311.435 4.639 0 1 DJAF CCCCC[C@@H](C)Oc1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1 29235164 SLRQSRKRBCZHID-OWCLPIDISA-N 306.446 4.758 0 1 DJAF C[C@H](Nc1cc(-c2ccc(F)cc2)ncn1)c1ccc(F)cc1 82162324 UIJGGMWRZCKSMP-LBPRGKRZSA-N 311.335 4.595 0 1 DJAF O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)oc2ccccc12 84668585 BFFCICPAPKEAMR-UHFFFAOYSA-N 317.319 4.661 0 1 DJAF CC(C)c1ccccc1NCCn1c(=S)[nH]c2ccccc21 211564588 IDZBUJVRVMZRLJ-UHFFFAOYSA-N 311.454 4.934 0 1 DJAF C/C1=C/CC[C@](C)(O)/C=C/C[C@](C)(O)/C=C/[C@@H](C(C)C)CC1 238754964 AOQMWFKDNPIGHO-DLCKSQAJSA-N 306.490 4.783 0 1 DJAF C/C1=C/CC/C(C)=C/CC[C@](C)(O)[C@H]2C[C@H](CC1)[C@@H](C)C(=O)O2 238789720 AAZGRQTWBUHIFO-OXOOHEDMSA-N 320.473 4.552 0 1 DJAF COc1ccc(-c2ccn3c(-c4ccc(C)cc4)cnc3c2)cc1 299855471 BCVIUXXOHZAECC-UHFFFAOYSA-N 314.388 4.985 0 1 DJAF CC[C@H](C)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992287 UYGFFYOJIHLFLD-LBPRGKRZSA-N 317.388 4.740 0 1 DJAF FC(F)(F)c1cncc(-c2nc3cc4ccccc4cc3[nH]2)c1 587115370 LPARLEWFDIYTSP-UHFFFAOYSA-N 313.282 4.797 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c12 587161409 NNZNIYQIVIBHCE-ZIAGYGMSSA-N 300.764 4.935 0 1 DJAF Fc1ccc2[nH]c(-c3nc4cc(F)c(F)cc4[nH]3)c(Cl)c2c1 587175686 YDLORDOBVIOTBI-UHFFFAOYSA-N 321.689 4.782 0 1 DJAF C[C@]12C[C@@H]1CCc1c2nc2cccc3c2c1-c1ccccc1C3=O 587207434 KMEHOGZLJJDKPC-YTEVENLXSA-N 311.384 4.670 0 1 DJAF O=C(c1cc(Cl)nc2ccccc12)c1coc2ccccc12 587280936 JEKDIVAFNNBXNZ-UHFFFAOYSA-N 307.736 4.865 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C[C@@H](C)c1ccccc1)CC2=O 587487969 HFYSCWHMNKSONT-GDBMZVCRSA-N 324.420 4.872 0 1 DJAF CC(=O)Oc1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632748 KGRWJCYWXXSLGK-UHFFFAOYSA-N 303.720 4.553 0 1 DJAF CC(C)C(=O)CC[C@]1(C)NCCc2cccc(-c3ccccc3)c21 962668928 RIMBWGHBWRXTBX-QFIPXVFZSA-N 321.464 4.720 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H](O)[C@@H]1C(C)C 2356432261 VJFSJIVJRPXIHG-NSHGMRRFSA-N 320.473 4.574 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CC[C@](C)(CC(=O)O)O2 2118089 XLWWERNKTLITEF-XLNTUCKNSA-N 320.473 4.952 0 1 DJAF CCc1c(C)cc(O)c2c1C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 14446172 VAQGGHGGSBVPPR-OXJNMPFZSA-N 300.442 4.933 0 1 DJAF biogenic CCc1ccc([C@@H]2NCc3cccc(Cl)c3-n3cccc32)cc1 28460824 YHZAOBUFHLCHBB-IBGZPJMESA-N 322.839 4.886 0 1 DJAF CCCCCCO[C@@H](c1cccc2ccccc12)P(=O)(O)O 40394367 XWPYKDFTZZTIGJ-QGZVFWFLSA-N 322.341 4.613 0 1 DJAF Cc1ccc(C)c(Nc2ncnc3c2Cc2ccccc2O3)c1 49808610 FHVRYJINHHFVEX-UHFFFAOYSA-N 303.365 4.534 0 1 DJAF CCC/C(=C/Cl)C/C=C/CCC(=O)NCCc1ccccc1 214973923 OJYMBSRQFFWVDQ-YCZUBAAASA-N 319.876 4.995 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 238745020 KFWGTOAALSCZHD-ZJGHDVHGSA-N 320.473 4.567 0 1 DJAF Cc1ccnc2[nH]c([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc12 587050552 PKKDDSIIAOYJOS-UWVGGRQHSA-N 318.207 4.844 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1coc3ccccc13)CC2=O 587476460 CHTVVISPGXZUPD-LJQANCHMSA-N 322.360 4.797 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3ccoc13)CC2=O 587484340 SXSKYYAICSRHKX-SFHVURJKSA-N 322.360 4.797 0 1 DJAF Cc1cc(F)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500982 FEMPUXRJIRXFHA-IBGZPJMESA-N 310.368 4.719 0 1 DJAF Cc1cc(O)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587534103 VTSGBDFJCWRCFQ-FQEVSTJZSA-N 322.404 4.594 0 1 DJAF CC1(C(=O)c2c(C(F)F)[nH]c3cc(Cl)c(F)cc23)CC1 587628935 BWSKWTBJSNDREA-UHFFFAOYSA-N 301.695 4.881 0 1 DJAF CCC[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814953 XCNOZQSQCZSRSX-BONVTDFDSA-N 314.242 4.528 0 1 DJAF CCOC(=O)c1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1 587967166 IGPYDMRKFQKRAT-KAMYIIQDSA-N 312.413 4.889 0 1 DJAF CCC(C)(C)c1ccc(OCCCN2CCC(C)CC2)cc1 1857572159 GIYYXNQHYAZKNE-UHFFFAOYSA-N 303.490 4.875 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CO)CCC[C@@]1(C)O2 2356570968 BFJMMMAQWMCVJR-VAMGGRTRSA-N 302.458 4.692 0 1 DJAF Clc1ccc(Cn2cc3c(n2)-c2cc4ccccc4n2C3)cc1 2523448 RTZIXDWEYBLGRI-UHFFFAOYSA-N 319.795 4.568 0 1 DJAF CCc1cc(N[C@H](C)c2ccc3ccccc3c2)c(=O)[nH]c1C 5887492 UIRKDULWEZEACL-CQSZACIVSA-N 306.409 4.572 0 1 DJAF CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)COC(C)=O 15213756 BJRRAOBNPCAUSZ-ATEIIKODSA-N 322.445 4.512 0 1 DJAF O=C1Cc2ccccc2Cc2cc(NCc3ccccc3)ccc21 49783802 CHOJSPAHDUFGPR-UHFFFAOYSA-N 313.400 4.628 0 1 DJAF CC1=CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O 85994166 LGOBAIBEBCMDCC-CQNRTFJUSA-N 320.473 4.855 0 1 DJAF Cc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1C 587036650 IKIHMBFWJDTZDV-OAHLLOKOSA-N 300.452 4.620 0 1 DJAF CC(C)(C)c1cccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c12 587244961 SVHCJFJYOINDOU-OUKQBFOZSA-N 319.408 4.512 0 1 DJAF N/C(=C\c1nc(-c2ccc(F)c(F)c2)cs1)c1ccccc1 587921917 BPLOUEXYHWHKBF-DHDCSXOGSA-N 314.360 4.545 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCc1cc(F)ccc1C2 963244394 WNHLRYRWLOTPAA-OPAMFIHVSA-N 323.455 4.867 0 1 DJAF Cc1cc(O)c([C@H](C)CCCC(C)(C)O)cc1Br 2356424358 SNIJSAQTVULEGK-SNVBAGLBSA-N 315.251 4.508 0 1 DJAF COC(C)(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C 2356710706 PLAWCHHGVYSNLQ-WAOWUJCRSA-N 316.485 4.569 0 1 DJAF CC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCN23)cc1 13740227 AOAPRAZBFITKHR-UHFFFAOYSA-N 302.421 4.558 0 1 DJAF CCOC(=O)c1sc2ccccc2c1Nc1ccccc1O 43058952 LNAABCNHVAXJMN-UHFFFAOYSA-N 313.378 4.527 0 1 DJAF Clc1ncnc2c1cc(-c1ccccc1)n2-c1ccccc1 64426667 OQYHFTLIPOZWCR-UHFFFAOYSA-N 305.768 4.741 0 1 DJAF Cc1ccc(-c2cc(NC[C@@H](C)c3ccccc3)ncn2)cc1 82161206 ZRSBYGPYIMCOKL-MRXNPFEDSA-N 303.409 4.668 0 1 DJAF CC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1 86049720 BZZGKSYGAMOYCQ-IDHHARJASA-N 324.461 4.883 0 1 DJAF C/C1=C/C=C(/C(C)(C)O)[C@@H](O)C/C(C)=C\CC/C(C)=C\CC1 169369629 SAZDJCIBQKXMSM-FVOYZIFJSA-N 304.474 4.848 0 1 DJAF COc1c(O)cc(C)nc1CCCCCCCCCC[C@H](C)O 238732055 CGMQWDJKIYCUOD-INIZCTEOSA-N 323.477 4.538 0 1 DJAF Clc1cccc(-c2cc([C@@H]3C[C@H]4CC[C@H]3N4)cnc2Cl)c1 328577268 BQOFUHKUXADYRQ-IJEWVQPXSA-N 319.235 4.663 0 1 DJAF in-vitro Fc1cc(Cl)cc2nc(CNc3ccccc3Cl)[nH]c12 587062260 PPKJZGSRDRIBIU-UHFFFAOYSA-N 310.159 4.621 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1F 587152113 KLDDJIKJWDTPJS-NXEZZACHSA-N 322.717 4.905 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(F)c(F)c(F)c3[nH]2)c1F 587152822 RKPHJFSMGNYKOV-YUMQZZPRSA-N 324.252 4.530 0 1 DJAF CCCc1c([C@H]2CCOC(C)(C)C2)nc2cccc3c2c1CC3 587215635 KNTYMEGCCGGLSM-HNNXBMFYSA-N 309.453 4.959 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2c(Cl)ccnc2[nH]1 587951523 NIJRSAPXWUGQMY-NSHDSACASA-N 323.783 4.905 0 1 DJAF CCCC/C=C/c1nc2c(Br)cnc(Cl)c2[nH]1 587966514 VJHJFZFODAAYCM-AATRIKPKSA-N 314.614 4.577 0 1 DJAF CC[C@]1(C)C[C@H](O)C(=O)[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3 2356329561 HETYCMLUZUQZCY-NXBHNYGBSA-N 316.485 4.515 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)C(=O)C[C@]2(C)C(C)=CCC[C@H]21 2356379780 HWCYFTKMERSBHI-MCYKXBRJSA-N 318.457 4.775 0 1 DJAF O=c1oc2c(c(O)c1[C@@H](c1ccccc1)C1CC1)CCCCCC2 13741434 JHWCZVFBDHIFSP-SFHVURJKSA-N 324.420 4.546 0 1 DJAF C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1 13832993 QZUYFNRMMUUWLX-PGRDOPGGSA-N 323.480 4.625 0 1 DJAF COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(O)cc2)c1 14819702 SIBQNRICTJZQSR-VMPITWQZSA-N 310.393 4.786 0 1 DJAF O=C(Nc1ccc2ncccc2c1)Nc1ncc(C2CCC2)s1 28394051 BNARYBDTYNEVER-UHFFFAOYSA-N 324.409 4.603 0 1 DJAF C[C@@H]1C[C@@H](Nc2cc(-c3ccc(F)cc3)ncn2)CC(C)(C)C1 82162424 PYYRTIBCYJRROZ-CZUORRHYSA-N 313.420 4.909 0 1 DJAF CC/C=C\C[C@@H](O)/C=C\C=C/C/C=C\C/C=C/CCCC(=O)O 238770969 WLKCSMCLEKGITB-UOYOWLMFSA-N 318.457 4.964 0 1 DJAF CC[C@]1(C(C)(C)c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587404695 YTJXRQIOPZJPEY-OAQYLSRUSA-N 323.436 4.669 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CCC)(CC(C)C)CC2=O 587478466 BWHHEYHWSAHYRO-LJQANCHMSA-N 304.430 4.895 0 1 DJAF O=C(O)c1cc(-c2[nH]c3cc(F)ccc3c2-c2ccccc2)c[nH]1 587637163 WSEXXYGABOLHAZ-UHFFFAOYSA-N 320.323 4.667 0 1 DJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C1CCCC1 587863301 XOWOFADFPVFEKZ-UHFFFAOYSA-N 310.319 4.693 0 1 DJAF CCOC(=O)c1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587970098 YNHAUFSNOUEMQA-TZMCWYRMSA-N 314.429 4.669 0 1 DJAF CC(=CCO)CC[C@]1(C)[C@H](C(=O)O)CC[C@]2(C)C(C)=CCC[C@@H]21 2356431587 WFWZEVUAJFNRMA-RAUXBKROSA-N 320.473 4.569 0 1 DJAF CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CCCC(C)=C[C@@H]1O 2356451775 QXRCMBJQDNNQTD-UFYCRDLUSA-N 306.490 4.928 0 1 DJAF Fc1cccc(F)c1[C@@H]1SCc2nc3ccc(Cl)cc3n21 13222659 AYHMQULRXBSYMV-HNNXBMFYSA-N 322.767 4.762 0 1 DJAF CC1(C)CCC[C@]2(C)[C@H](CCc3ccoc3)C(CO)=CC[C@@H]12 15168010 SLOWYSAJLSLLBS-WSTZPKSXSA-N 302.458 4.983 0 1 DJAF biogenic CC[C@@H](c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 22941602 SJIMHAZVVWCGGD-FHWLQOOXSA-N 314.860 4.565 0 1 DJAF Cc1ccccc1O[C@H](CC1CNC1)c1ccc2ccccc2c1 299838959 PCSGUMGUIACOPL-JOCHJYFZSA-N 317.432 4.878 0 1 DJAF Cc1ccc(C)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc12 587021992 RZNFGVOYWAHXLD-UHFFFAOYSA-N 319.433 4.894 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2ccc3ncccc3c2[nH]1 587155441 LHMICONQRWFWPB-INIZCTEOSA-N 321.355 4.780 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1 587161831 RGRRIXDBUYTAKD-IAGOWNOFSA-N 306.384 4.852 0 1 DJAF COc1cccc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c12 587170674 DQYWPLYJFSCRMF-NSHDSACASA-N 316.401 4.606 0 1 DJAF CC(C)(C)c1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2n1 587175098 PKUDNLOPTLDXGL-UHFFFAOYSA-N 309.344 4.808 0 1 DJAF Cc1oc(-c2ccccc2)nc1-c1cc2c3c(cccc3n1)CC2 587212906 SDTBTKVSFSRKNH-UHFFFAOYSA-N 312.372 4.964 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(CC1CCCC1)CC2=O 587489681 PNBHOTBWLPMXFT-IBGZPJMESA-N 302.414 4.649 0 1 DJAF CCc1c(CNC(=O)OC(C)(C)C)[nH]c2c(C)cc(Cl)cc12 587624374 IKJSHNHBEJLKRR-UHFFFAOYSA-N 322.836 4.717 0 1 DJAF CC1=CCC[C@@H]2[C@]1(CO)CC[C@H](C)[C@@]2(C)CCc1ccoc1 2356388617 LHDOFIYEALRHPZ-QLIIJSOBSA-N 302.458 4.983 0 1 DJAF C=Cc1c(C)c(OC)cc2c1Oc1ccc(OC)c(C)c1CC2 1642895 SFBOMSGACAXEJX-UHFFFAOYSA-N 310.393 4.855 0 1 DJAF CSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 26837010 MWXYCZMPNLUXHZ-QPWUGHHJSA-N 316.466 4.539 0 1 DJAF c1ccc([C@H]2CCCN3CCc4c([nH]c5ccccc45)[C@@H]23)cc1 28567410 KRAYBRNWGRIQNM-IIBYNOLFSA-N 302.421 4.645 0 1 DJAF Cc1ccc(Nc2c(Cl)cccc2Cl)c(CC(=O)O)c1 29060636 ZDDWMWKQAQNCBL-UHFFFAOYSA-N 310.180 4.673 0 1 DJAF CN(C)[C@@H]1C[C@@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21 29482056 HKHUDNZBYVBGEA-DOTOQJQBSA-N 323.333 4.983 0 1 DJAF Cc1c(-c2ccc(Br)cc2)oc2ccccc2c1=O 36474562 ITTLFOBZASCCRH-UHFFFAOYSA-N 315.166 4.531 0 1 DJAF COc1ccc2c(=O)c(-c3ccc(OCC(C)C)cc3)coc2c1 66260252 KUHOHJBREKQBBJ-UHFFFAOYSA-N 324.376 4.503 0 1 DJAF O=C1CCCc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1 169353128 JEFSRAHXCRPPJJ-UHFFFAOYSA-N 320.314 4.724 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2cc(F)cc(F)c2[nH]1 587170860 UYDKUBQTOORFIA-SECBINFHSA-N 322.355 4.876 0 1 DJAF CC1=CCC[C@H](C)[C@H]1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587520913 BGIBFLQIIGCBSG-GKCIPKSASA-N 310.437 4.892 0 1 DJAF Cc1coc(C)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531487 GQAMLNXGOFNUPA-FQEVSTJZSA-N 310.393 4.656 0 1 DJAF Cc1c(C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630125 TVZSFMHOVIXYKF-UHFFFAOYSA-N 301.617 4.923 0 1 DJAF CC(C)c1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587873851 OGLJLRIBHYSZNT-UHFFFAOYSA-N 322.339 4.607 0 1 DJAF Cc1cc(C)n(C[C@@H](C)c2nc(-c3ccc(F)cc3)cs2)n1 587922193 LFPPZAUFOUHGCP-LLVKDONJSA-N 315.417 4.566 0 1 DJAF Cc1ccc2c3c1N(CC31CC1)[C@]2(C)[C@@H](C)Oc1ccccc1 963727467 DDFJLGDBJLEEEY-FOIQADDNSA-N 305.421 4.543 0 1 DJAF C[C@H](CCC(=O)O)CC[C@@H]1C=CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356650926 WFFPYISFOFMHHG-ZKNHNOBHSA-N 320.473 4.855 0 1 DJAF CCCCOC(=O)CC=CC[C@@H]1CC2=C[C@H](CC)CC[C@H]2CO1 2356789095 CWOBRIOEGBYNCW-ZIFCJYIRSA-N 320.473 4.818 0 1 DJAF CC1(C)C[C@H](N(CCc2ccccc2)Cc2ccccc2)CCO1 1250870 GAKCBJCFHBDGKB-OAQYLSRUSA-N 323.480 4.689 0 3 DJAF c1ccc2c3c([nH]c2c1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC2 5935051 MMGJNINGVUMRFI-CZTZKLFOSA-N 320.480 4.636 0 1 DJAF in-man CN1CCC[C@H]1CO[C@@H](c1ccccc1)c1ccc(Cl)cc1 27194948 RRFJVQYMCONIJY-OALUTQOASA-N 315.844 4.540 0 1 DJAF C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](/C=C/c3ccccc3)[C@H]12 28823088 JOMPLOIEXZBTKO-WHAGCGCPSA-N 308.421 4.624 0 1 DJAF CN1CCC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1 36161045 YUWUIWYDNXHBTH-IBGZPJMESA-N 321.399 4.650 0 1 DJAF CC[C@@]1(c2cccc(Cl)c2)ON=C(c2cccc(Cl)c2)O1 40950893 YONDLJYKDPUSQQ-INIZCTEOSA-N 322.191 4.965 0 1 DJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc4c(c3[nH]2)CCCC4)cc1 586891977 RQSBPOIVDRXTEG-VBKZILBWSA-N 320.436 4.587 0 1 DJAF Fc1ccccc1[C@H](Nc1ccccc1)c1nc2ccccc2[nH]1 587148395 COCMLUSEDPPBJM-IBGZPJMESA-N 317.367 4.904 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=CCCCC2)N1 587823598 QGHGPJABNLRLHI-HWPZZCPQSA-N 324.237 4.664 0 1 DJAF Fc1cccc(Cc2nc(-c3ccc(F)c(F)c3)cs2)c1 587922708 XFXLHPNFGARRLJ-UHFFFAOYSA-N 305.324 4.818 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(F)cc(F)c2[nH]1 587951211 GACIWCVFKQRSDW-GMXABZIVSA-N 308.372 4.888 0 1 DJAF Cc1ccc(C)c(Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587960226 YYLVBVYKVIIOEX-UHFFFAOYSA-N 306.743 4.702 0 1 DJAF Oc1ccc(COc2cccc3ccccc23)c2cccnc12 36380698 GYPJCJXOJOBWTF-UHFFFAOYSA-N 301.345 4.673 0 1 DJAF CCCn1s/c(=N/c2ccc(C)cc2)nc1-c1ccccc1 103190201 VLOWMAFMBOLWHV-VHEBQXMUSA-N 309.438 4.562 0 1 DJAF Cc1c(Br)ccc2nc(C3(F)CCCCC3)[nH]c12 587131980 YKXFPDBYXVUYOR-UHFFFAOYSA-N 311.198 4.763 0 1 DJAF CCCCC1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587409457 UTRICRZLVZJCLI-UHFFFAOYSA-N 301.430 4.662 0 1 DJAF Cc1ccc(C(=O)c2c(C(F)F)[nH]c3cccc(F)c23)cc1 587633806 LHNSINCOIWSZBA-UHFFFAOYSA-N 303.283 4.784 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(C)c(C)c2[nH]1 587930236 NQFXLQSGANTWHB-MGPUTAFESA-N 306.409 4.634 0 1 DJAF CN[C@@H](C)c1ccccc1C(F)(F)C(F)(F)c1ccccc1 60222797 WKEAIPHTQIYVTD-LBPRGKRZSA-N 311.322 4.851 0 1 DJAF C[C@]1(O)C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@H]2CC[C@H]1C3 101184447 ZZDXRSKJVYHRCE-DCJMFFRASA-N 300.442 4.667 0 1 DJAF CCO[C@@H]1C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32 169674374 NWLZCHIBFZGZTL-HLAWJBBLSA-N 324.468 4.670 0 1 DJAF c1ccc(CN2CCN(c3ccccc3)[C@@H]2c2ccccc2)cc1 29132626 SWFYJUKIZHMECB-JOCHJYFZSA-N 314.432 4.708 0 1 DJAF CN(C)CCCCC[C@@H](c1ccc(Cl)cc1)c1ccccn1 169349866 JEGXCIKLLPNDSJ-SFHVURJKSA-N 316.876 4.989 0 1 DJAF CCc1nc(Nc2ccccc2)c2c3c(sc2n1)CCCC3 299864351 MFRKGBUBZANVQX-UHFFFAOYSA-N 309.438 4.876 0 1 DJAF CC[C@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1 587207584 NSRSSSKOSICONK-ZDUSSCGKSA-N 313.400 4.961 0 1 DJAF O=C(O)c1cc(-c2[nH]c3cccc(F)c3c2-c2ccccc2)c[nH]1 587636788 IQSHVCCSRAVFOM-UHFFFAOYSA-N 320.323 4.667 0 1 DJAF COc1c(Cl)cc2c(c1Cl)O[C@@H](c1ccccc1)CC2=O 2356351487 YNAMNHGXAJHUGO-CYBMUJFWSA-N 323.175 4.709 0 1 DJAF CCCCC[C@@H]1C=C[C@H](CCCCC[C@H](CO)C(=O)O)CC1 2356778614 ZMMAUSVHZLRLFG-FGTMMUONSA-N 310.478 4.793 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1482054 AURFZBICLPNKBZ-XHPVEMRVSA-N 318.501 4.595 0 1 DJAF C[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)C(=O)O1 1575808 QSAFSJAOPPHPTK-ZLIFDBKOSA-N 300.785 4.543 0 1 DJAF in-man COc1c(C)cnc(CC[C@]2(C)Nc3ccccc3S2)c1C 29544189 ZDBZSVUOKDIEDL-GOSISDBHSA-N 314.454 4.574 0 1 DJAF CC[C@H](C)Nc1ncc(-c2ncc(C)o2)c(-c2cccc(C)c2)n1 82173690 KGMBNFBGSARGNA-ZDUSSCGKSA-N 322.412 4.626 0 1 DJAF C/C1=C/CC/C(C)=C\[C@H](O)[C@@H](C(C)(C)O)CC/C(C)=C\CC1 169293156 BTNVLHKMJCRURY-HSVOLRGCSA-N 306.490 4.928 0 1 DJAF O=C(Nc1ncc(CC2CCCCC2)s1)C1CCCCC1 299861512 IHYRUYQWXNUXFJ-UHFFFAOYSA-N 306.475 4.785 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cccc(OC)c2[nH]1 587061295 DAKXFVGBJAZAPM-CYBMUJFWSA-N 316.788 4.755 0 1 DJAF CSCCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587101388 FYOFGEGUNKPTOS-UHFFFAOYSA-N 319.429 4.660 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2c(Cl)c(Cl)cnc2[nH]1 587954989 HZGCGRPDEKSNTO-UHFFFAOYSA-N 320.223 4.899 0 1 DJAF Cc1c(F)ccc2c1[C@](C)(c1c[nH]cc1-c1ccccc1)NCC2 962088313 DZBPXVQHYOKOKH-NRFANRHFSA-N 320.411 4.538 0 1 DJAF CCC[C@H]1OC(=O)c2ccccc2[C@]1(Cl)c1ccc(F)cc1 1857604407 WUQPXPKGCLCVHD-SJLPKXTDSA-N 318.775 4.647 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](Cc3ccoc3)CCC[C@@H]12 2356673804 VKIGFTLNTKUXNT-QFHJOOASSA-N 304.430 4.608 0 1 DJAF COc1ccc(C2=C[C@H](C)OC(c3ccc(OC)cc3)=C2)cc1 2356846417 ONUSLQRSEGZAKO-AWEZNQCLSA-N 308.377 4.547 0 1 DJAF C[C@H](C1=C(CCN2CCCC2)Cc2ccccc21)c1ccccn1 13493475 RZZNAYPGBUQODF-KRWDZBQOSA-N 318.464 4.681 0 1 DJAF CC(C)=CCc1c(O)ccc(-c2cc3ccc(O)cc3o2)c1O 15115162 JTWAOWXXBMXCGP-UHFFFAOYSA-N 310.349 4.725 0 1 DJAF biogenic CC(C)(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O 26743081 VORHMCUVEZJITN-LDADJPATSA-N 309.409 4.794 0 1 DJAF CC(C)=CCN1[C@@H](C)c2cccc3[nH]c(=S)n(c23)[C@@H](C)[C@H]1C 49071023 HEBILQCSGXJQDH-RDBSUJKOSA-N 315.486 4.991 0 1 DJAF COc1cc(N(C)c2ccc3ccccc3c2)cc(OC)c1OC 169309712 DFWOFDSQXALVPO-UHFFFAOYSA-N 323.392 4.634 0 1 DJAF CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C)[C@@H]1COC(=O)c1ccco1 299873635 ACKMFAJLWKKSKH-NXOAAHMSSA-N 302.414 4.867 0 1 DJAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc(O)cc2[nH]1 586878399 GVJYNSUFRJRWPU-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF CCCCC1CCC(c2nc3ccc(C(=O)OC)cc3[nH]2)CC1 586891499 RIUZWLZPEXNRFL-UHFFFAOYSA-N 314.429 4.814 0 1 DJAF COc1cc2nc(CSc3ccc(C)cc3C)[nH]c2cc1F 586963833 RLKNQADTNKWMNS-UHFFFAOYSA-N 316.401 4.620 0 1 DJAF Cc1c(Cl)ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12 587174297 GRYOOSHHWATIFS-UHFFFAOYSA-N 313.763 4.736 0 1 DJAF CCC[C@]1(CCc2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402350 CBCKZDAVDLIZJS-NRFANRHFSA-N 323.436 4.714 0 1 DJAF Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c(C(=O)O)cccc12 587637664 MSQLNVFMRVGYSZ-UHFFFAOYSA-N 319.282 4.860 0 1 DJAF CCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819062 KRMQOPZAWVBWCS-ZUZCIYMTSA-N 314.242 4.744 0 1 DJAF CCCc1nc(-c2cc(N)ccn2)c(-c2ccccc2C)s1 16726 RVIDGZASLPEQDJ-UHFFFAOYSA-N 309.438 4.715 0 1 DJAF C/C(=C\CO)CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 4081326 XFADQGUJWIMYJI-UEHSRLBXSA-N 308.506 4.699 0 1 DJAF Cc1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1 6523080 WMSBSVNHGFBMSQ-UHFFFAOYSA-N 324.401 4.613 0 1 DJAF CC12C[C@@H]3CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)C34C[C@H]1[C@H]2C4 15268891 MWAMRLIQNGNHLA-BULQZTNASA-N 302.458 4.730 0 1 DJAF biogenic c1ccc(-c2cc3ccncc3cc2OCc2cccnc2)cc1 40938911 GICYSARMNVCHON-UHFFFAOYSA-N 312.372 4.876 0 1 DJAF c1ccc(CCNCC2c3ccccc3Cc3ccccc32)cc1 45336642 JNUCCWMHZZUFKE-UHFFFAOYSA-N 313.444 4.555 0 1 DJAF CN1C[C@@H](c2ccc(-c3ccccc3)cc2)Oc2ccccc21 73160754 OJHFHFQRLRFUTR-NRFANRHFSA-N 301.389 4.924 0 1 DJAF Cn1ccc2c(-c3cccc(C=O)c3)cc3c(c21)[C@@H]1CC[C@H]3O1 95566292 DYKUHRUAZBUTSP-MSOLQXFVSA-N 303.361 4.564 0 1 DJAF O=C(O)[C@@H]1[C@@H](c2ccccc2)c2ccccc2[C@H]1c1ccccc1 100742354 XEURUJDIFBUEKG-AERCQKQUSA-N 314.384 4.665 0 1 DJAF Cc1cccc([C@@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 100834329 QUZUHAATFXSDLK-LRSLUSHPSA-N 321.464 4.726 0 1 DJAF O=c1c(-c2ccccc2)c[nH]cc1-c1cccc(C(F)(F)F)c1 103195441 IBMFYIVDYOTODR-UHFFFAOYSA-N 315.294 4.728 0 1 DJAF CC(C)=CCC/C(C)=C/CNC(=O)Cc1ccc(Cl)cc1 299840143 URHABLZDIZBRNF-RVDMUPIBSA-N 305.849 4.691 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2cc(Cl)cnc2[nH]1 586962403 DVSCERCEQQZGGU-SNVBAGLBSA-N 303.818 4.606 0 1 DJAF CCOc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587524315 MGQXWZIOTVMNRG-FQEVSTJZSA-N 322.404 4.671 0 1 DJAF Cc1cc2c(o1)CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529357 AIQYGZZDYYGGOS-NRFANRHFSA-N 322.404 4.664 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3cccc(N)c3)c(CC(=O)O)c2c1 587644020 ZARBTJRACRFENJ-GFCCVEGCSA-N 322.408 4.558 0 1 DJAF CCC[C@@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587813250 NTYQUKJVLARTLQ-MEBBXXQBSA-N 314.242 4.528 0 1 DJAF CC(=O)O[C@@H](C)CC=CC=CCCCCCc1cccnc1 2356627145 XTROEZZUUMAJED-KRWDZBQOSA-N 301.430 4.639 0 1 DJAF c1ccc(-c2n[nH]c(C3CC3)c2-c2ccnc3ccccc23)nc1 12365475 KUWVOCJVMUNDRT-UHFFFAOYSA-N 312.376 4.564 0 1 DJAF Clc1cccc([C@@H]2SC3(CCNCC3)c3ccccc32)c1 27877353 AYAUHNULSPAXRV-KRWDZBQOSA-N 315.869 4.755 0 1 DJAF CN1[C@H](/C=C\c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1 38149536 IKYXUFYHDWVXST-YVTKHUKNSA-N 321.464 4.676 0 1 DJAF in-vitro C[C@@H]1CCC[C@]23CCN(C=C4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 100802763 VBZDZWBYKYVNKN-JAPHVTHTSA-N 323.480 4.764 0 1 DJAF O[C@@]1(C(F)(F)F)c2ccccc2-c2c(Cl)cc(Cl)cc21 144686075 QXVKTDRSWVXVFT-ZDUSSCGKSA-N 319.109 4.772 0 1 DJAF CCCC(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@]21C 238774822 QGQGKHZTMNLPGI-MJXNMMHHSA-N 302.414 4.891 0 1 DJAF C/C1=C/CC[C@](C)(O)[C@H]2C[C@H](CC/C(C)=C\CC1)[C@@H](C)C(=O)O2 238789718 AAZGRQTWBUHIFO-JMXJCXJISA-N 320.473 4.552 0 1 DJAF CCCCCOc1ccccc1[C@@H]1CC(=O)c2ccccc2O1 299857151 CQZJRDNOXXHFJB-FQEVSTJZSA-N 310.393 4.962 0 1 DJAF Cc1ccc(/C=C/c2nc3cc(Cl)cc(F)c3[nH]2)cc1F 587146137 AOCBNHSMKUHOHE-SNAWJCMRSA-N 304.727 4.973 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1 587161084 JQOCSFYIRRGTKQ-VXGBXAGGSA-N 304.727 4.766 0 1 DJAF C[C@]1(Cc2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501895 ATDMCCPJPXNGHC-NRFANRHFSA-N 324.395 4.671 0 1 DJAF Cc1cccc(NC(=O)c2c(C)[nH]c3cc(Cl)c(F)cc23)c1 587631847 XDPPIGUKYQWPEG-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF COc1cc(C)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587924728 CTMPVLGYXYDJSS-UHFFFAOYSA-N 306.287 4.566 0 1 DJAF COc1ccc2c(c1)[C@@H](c1cccc(C3CC3)c1)N(C(C)C)CC2 962093955 QURCUZJCCZFUTB-JOCHJYFZSA-N 321.464 4.929 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]12C 2356565758 KFWGTOAALSCZHD-PDOICOKGSA-N 320.473 4.567 0 1 DJAF CCOP(=O)(Nc1ccc(-c2ccc(N)cc2)cc1)OCC 1653621 VJQOMAZWQYXSAU-UHFFFAOYSA-N 320.329 4.529 0 1 DJAF C[C@H]1[C@H](Nc2cc(-c3ccccc3)ncn2)C[C@@H]2C[C@H]1C2(C)C 82162253 ATNRANQNWKDIAW-XLNGHYISSA-N 307.441 4.626 0 1 DJAF CC[C@@H](C)CNc1cc(-c2ccc3ncsc3c2)nc(C)n1 142395452 HKJNGCWJIYQEFC-LLVKDONJSA-N 312.442 4.520 0 1 DJAF CSCC(C)(C)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586968264 ATJBYUBUTDLKDC-UHFFFAOYSA-N 322.783 4.876 0 1 DJAF CC(C)(Cl)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587007469 DGUZGADPFFLWQE-UHFFFAOYSA-N 313.106 4.589 0 1 DJAF Fc1cc(F)c2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc2c1 587073621 IBUNHCRCCDODLJ-UHFFFAOYSA-N 318.754 4.965 0 1 DJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(SC)ccc3[nH]2)n1 587079542 KTGKJEWNORGDOV-SECBINFHSA-N 320.849 4.773 0 1 DJAF Cc1cc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2cc1Cl 587079609 DZAPPPQVRKWVKL-OAHLLOKOSA-N 319.191 4.854 0 1 DJAF CC(C)(C)c1cccc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587108412 MGCASBPUURTXIS-UHFFFAOYSA-N 319.330 4.941 0 1 DJAF CC[C@H](C)c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587406540 SKCMCHYOIDCMQM-LHSJRXKWSA-N 323.436 4.971 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)s1)CC2=O 587494942 OCUJVMJSWUNNOR-SFHVURJKSA-N 316.422 4.595 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccccc1F 587624811 SUXQLGJBCZRBDI-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF Cc1ccc(-c2csc(/C=C(\N)c3ccccc3)n2)cc1C 587920841 NSLJNAQVWRBEHE-BOPFTXTBSA-N 306.434 4.884 0 1 DJAF COc1ccc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c2c1 587951780 QTGFEZYSHAPIFC-ZDUSSCGKSA-N 318.376 4.865 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C 2356631838 QBPIYFGMPLYNKM-LFGUQSLTSA-N 320.473 4.569 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H](C(=O)O)CCO[C@@]3(C)CC[C@H]12 2356657924 YFIPORYTRCKHQY-WVPQZDDBSA-N 322.489 4.889 0 1 DJAF CC(=CCO)CCC1=C(C)[C@H](O)C[C@H]2C(C)(C)CCC[C@@]12C 2356684061 JBBNHTOZZBOLGD-HBFSDRIKSA-N 306.490 4.619 0 1 DJAF O=C(Nc1ccccc1)[C@@H]1CCCCC1=CCc1ccccc1 13407545 IHYKLLGXCYWZBO-HXUWFJFHSA-N 305.421 4.984 0 1 DJAF biogenic Oc1ccc(C(=Cc2ccc(F)cc2)c2ccc(O)cc2)cc1 29247492 ZEYVADHUTGGEQS-UHFFFAOYSA-N 306.336 4.826 0 1 DJAF CC(C)CNc1cc(/C=C/c2ccccc2)nc(NCC(C)C)n1 40955469 TWHWYSFOXCTYIS-ZHACJKMWSA-N 324.472 4.783 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 82123275 XLWWERNKTLITEF-NMLACTOBSA-N 320.473 4.952 0 1 DJAF CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O 163531570 YOJFGEVUDAEMTI-UHFFFAOYSA-N 324.486 4.943 0 1 DJAF CCCC1(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)CCC1 586877766 OGBPHVVQBLANLX-UHFFFAOYSA-N 300.299 4.943 0 1 DJAF CCc1ccc(-c2nc3cnc(C(F)(F)F)cc3[nH]2)cc1CC 586878244 BOIUYDNTJWVIIU-UHFFFAOYSA-N 319.330 4.769 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(F)cc2[nH]1 587062877 XQHVXNHTXFHXQQ-CQSZACIVSA-N 304.752 4.886 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3cc(F)ccc3[nH]2)cc1 587250629 NYQNLYWQBFALLF-UHFFFAOYSA-N 303.340 4.618 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3c(Cl)nccc3[nH]2)cc1 587250934 SSKFPLDVHPNYOL-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF Cc1c(Br)cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1C 587966358 DCDLOURPESVWDH-QJPTWQEYSA-N 317.230 4.622 0 1 DJAF CC1=C[C@@H]2OCC(C)=C2CCC(C)=CCC[C@@](C)(O)C=CC1 2356797738 OJMUCDXLECGABI-VQTJNVASSA-N 302.458 4.866 0 1 DJAF COc1ccccc1O[P@@](C)(=O)Nc1c(C)cccc1C 326155 HGBIHQXJLCLKRM-OAQYLSRUSA-N 305.314 4.626 0 1 DJAF CC[C@H](C)NC(=O)c1nc(-c2ccccc2)c2ccccc2c1C 13765088 AKJZELBCYQKPGD-AWEZNQCLSA-N 318.420 4.739 0 1 DJAF COc1cc2ccnc(Nc3cccc(Cl)c3)c2cc1OC 13800941 YEEWAHTYPDJLHJ-UHFFFAOYSA-N 314.772 4.649 0 1 DJAF Nc1ccc2c(-c3ccncc3)c(-c3cccc(Cl)c3)[nH]c2n1 26998402 DJIQDCXVLBGSFJ-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF CCCO[C@H](c1ccc(F)cc1)[C@@H](OC(C)(C)C)n1ccnc1 45358779 USWHCEOUZYZBSI-IAGOWNOFSA-N 320.408 4.504 0 1 DJAF CCCCCCc1cccc2ccn(C(=O)CCCC(=O)O)c12 95587140 YBBHHYAOEVVQMA-UHFFFAOYSA-N 315.413 4.659 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@H](C(=O)c1ccccc1)[C@@H]2c1cccc(F)c1 96922688 AGLAETCQUVLPGV-JKBKZWBZSA-N 322.379 4.526 0 1 DJAF CCCC[n+]1ccc2c3ccccc3n(Cc3ccccc3)c2c1 219964381 ANAZHENMBUKVAK-UHFFFAOYSA-N 315.440 4.930 0 1 DJAF in-vitro CCCN=c1sc2c(C)c(O)c3ccccc3c2n1CCC 377640479 NBTWUZAYJOWPGF-UHFFFAOYSA-N 314.454 4.591 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3ccccc3c1)O2 587406187 QQWOGFMRLPITIJ-NRFANRHFSA-N 317.388 4.611 0 1 DJAF Cc1cc2c(cc1F)[C@H](c1cccc3c(F)cccc13)NCC2 962092912 OCXUDVSZRYJZPK-FQEVSTJZSA-N 309.359 4.662 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H](O)CC=C(C)CCCC1(C)C 2356383707 VNKIHXUIEBJFOC-ZWKOTPCHSA-N 320.473 4.718 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CC(=O)O)CO 2356469704 XZCAMMNTVAQDPZ-SQGPQFPESA-N 320.473 4.569 0 1 DJAF CC(C)(C)OC(=O)N1N[C@@H](c2ccccc2)C[C@@H]1c1ccccc1 1861631 SDKBYPXAQQNNQM-QZTJIDSGSA-N 324.424 4.614 0 1 DJAF CO[C@H]1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3 26995154 ROSXUCQGEAYHMH-IBGZPJMESA-N 307.393 4.998 0 1 DJAF Cc1ccc(-c2cc(NCCCN(C)C)c3ccccc3n2)cc1 28249647 FGAHQUYQSHPCOS-UHFFFAOYSA-N 319.452 4.574 0 1 DJAF CCOC(=O)[C@H](C)c1ccc2c(c1)C(=O)C[C@@H]2C1CCCCC1 169321515 QIMXCJFLQAXXGH-CXAGYDPISA-N 314.425 4.604 0 1 DJAF CCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1CC=CCCCC(=O)O1 299806711 MWTCCFSVIGUOIH-DPTSCDGESA-N 318.457 4.879 0 1 DJAF Oc1c(-c2nc3cc(Cl)cc(F)c3[nH]2)ccc2c1CCCC2 586898963 UGEOCMCOHQQIPN-UHFFFAOYSA-N 316.763 4.607 0 1 DJAF CCc1nc2ccc(O)c3c2c(c1C(C)C)-c1ccccc1C3=O 586991170 LDDCTWNAHCPAQV-UHFFFAOYSA-N 317.388 4.838 0 1 DJAF O=C(c1nc2ccccc2s1)c1coc2ccc(Cl)cc12 587278338 FOLMUELRHFPRLX-UHFFFAOYSA-N 313.765 4.927 0 1 DJAF CCN(CC)C(=O)/C=C/c1ccc(O[C@H](C)c2ccccc2)cc1 13782691 VTCMNEXVNMQPBG-HJUDDPQBSA-N 323.436 4.708 0 1 DJAF CN1[C@H](CCc2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 13800787 GGMGOJAMKUNERH-LEWJYISDSA-N 321.464 4.745 0 1 DJAF Clc1ccc(C(c2ccc(Cl)cc2)n2cccn2)cc1 27428024 DTFGQQKWZKGCGT-UHFFFAOYSA-N 303.192 4.828 0 1 DJAF CCOc1ccccc1-c1nc(CN[C@@H](C)c2ccccc2)co1 72184392 PUMUPWPGUDQURR-HNNXBMFYSA-N 322.408 4.591 0 1 DJAF CC(C)CCNc1cc(-c2ccccc2C(F)(F)F)ncn1 82161343 XJYIAYIMTUGMTQ-UHFFFAOYSA-N 309.335 4.620 0 1 DJAF CCC/C=C/CC/C=C/C=C\[C@@H]1CCC[C@H](CCCCO)N1 210477924 SWJAJYNVBOUDCL-RSRNLZHDSA-N 305.506 4.909 0 1 DJAF COc1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587026803 JEOKEZDWYKXLTA-UHFFFAOYSA-N 306.390 4.967 0 1 DJAF COc1cc2nc(CCc3ccccc3Cl)[nH]c2cc1Cl 587059310 ODRLYEZZKUECDY-UHFFFAOYSA-N 321.207 4.664 0 1 DJAF Fc1ccc2c(OCc3ccccc3)c(C(F)(F)F)[nH]c2c1 587633940 PAXKPFMMIBOQAB-UHFFFAOYSA-N 309.262 4.905 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cccc(Cl)c2[nH]1 587932665 XRIXCUYSWZFFON-KZULUSFZSA-N 312.800 4.670 0 1 DJAF CC(C)Oc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587961242 QSDBMYMIDFKXHK-RDJZCZTQSA-N 306.409 4.696 0 1 DJAF CC1=CCC[C@@](C)(O)C=C[C@@H](C(C)C)CC=C(C)CC(=O)C1 2356447403 QZVGSTYTRPBOKT-AZUAARDMSA-N 304.474 4.992 0 1 DJAF CCN(CC)C(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1 28957275 SZBJSPPPDLPVBD-UHFFFAOYSA-N 312.240 4.799 0 1 DJAF Cc1cccc(Nc2nc(-c3ccnc(Cl)c3)cs2)c1 45255895 CWKRHKPBTBJWOJ-UHFFFAOYSA-N 301.802 4.911 0 1 DJAF C(=C/c1nc2ccccc2n1CN1CCCCC1)\c1ccccc1 45495081 BHVPZXDBQYXXEG-BUHFOSPRSA-N 317.436 4.650 0 1 DJAF Cc1ccc(-n2c(Cn3ccnc3)cc3ccc(Cl)cc32)cc1 95587427 ZJXOFPLELJNSAA-UHFFFAOYSA-N 321.811 4.837 0 1 DJAF COc1ccc([C@H]2O[C@@H](c3ccc(OC)cc3)[C@@H](C)[C@H]2C)cc1 139058854 NBWJFYJZGGMCPP-GOFCXKROSA-N 312.409 4.789 0 1 DJAF Nc1oc2cnccc2c1Nc1cc(Cl)c(F)c(Cl)c1 222977935 URRRSVKQFMIKEJ-UHFFFAOYSA-N 312.131 4.600 0 1 DJAF Oc1cccc(CCCCc2nc3cc(Cl)c(F)cc3[nH]2)c1 586896743 WVSUDZFAQNSFSC-UHFFFAOYSA-N 318.779 4.626 0 1 DJAF Fc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1Br 587026593 VSHOJJKXPUDHDG-RJRFIUFISA-N 323.190 4.696 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(F)c(C)c2[nH]1 587156247 RJURBQXLNZHBMT-CQSZACIVSA-N 302.324 4.680 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@H](CC)c1ccccc1)CC2=O 587490193 SBIWEIGGTNJZKJ-FOIQADDNSA-N 324.420 4.872 0 1 DJAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587524763 MROZMXRYOZZKGW-HXUWFJFHSA-N 322.404 4.589 0 1 DJAF C[C@](O)(c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1 653823792 BETJGBWNRRYOMR-INIZCTEOSA-N 322.235 4.718 0 1 DJAF CNCC[C@@H](Oc1cccc2ccccc12)c1cccc(C)c1 13588074 CGAIDLFOIWNVLO-HXUWFJFHSA-N 305.421 4.878 0 1 DJAF CC[C@@]1(c2ccccc2)Cc2ccccc2-n2cccc2C1=O 13675366 PBHVZXGYFPOEMG-NRFANRHFSA-N 301.389 4.564 0 1 DJAF c1ccc(C[C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45388662 LXEVBBVJFDSXQF-LJQANCHMSA-N 311.388 4.939 0 1 DJAF CNC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1 66100524 NDCNHLIWHOBKGK-MLGOLLRUSA-N 320.263 4.907 0 1 DJAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H]4[C@H](C[C@H]12)[C@@]4(C)C3 101675845 FLGAFUAMEXILLB-KDGRZGFDSA-N 302.458 4.730 0 1 DJAF Cc1cccc(-c2cccc([C@@H](CC(=O)O)c3nccs3)c2)c1 221078507 QNGAUUKXTZAGIA-QGZVFWFLSA-N 323.417 4.725 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 238775638 KFWGTOAALSCZHD-YANRSIDTSA-N 320.473 4.567 0 1 DJAF CC(C)=C[C@@H]1C[C@@H]2[C@H](Oc3c(C)cc(O)c4c3[C@H]2CC[C@H]4C)O1 238783891 ZIZBTUCYEKCGKU-DDDALXFXSA-N 314.425 4.771 0 1 DJAF Cc1cncc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587049558 MWWHHOIGPYOFPZ-ZJUUUORDSA-N 318.207 4.844 0 1 DJAF O=C(Cc1ccc(Cl)cc1)c1nc2cc3ccccc3cc2[nH]1 587071981 OFOOWJZPYZLEHD-UHFFFAOYSA-N 320.779 4.795 0 1 DJAF Cc1ccc(/C=C\c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1F 587146774 VZPLMORJQWKGFI-PLNGDYQASA-N 324.252 4.737 0 1 DJAF CC[C@@]1(c2ccccc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587377945 LBGANHUSQACGAI-SFHVURJKSA-N 315.800 4.501 0 1 DJAF C[C@]1(Cc2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587507999 XAFRPBFQTKKKPQ-NRFANRHFSA-N 324.395 4.671 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(Cl)ccnc2[nH]1 587952244 NJPATOCTICLHSY-LOWVWBTDSA-N 307.825 4.658 0 1 DJAF COc1ccsc1[C@H]1NCCc2cccc(-c3ccccc3)c21 962661791 KNEZBEHGSQRPDQ-IBGZPJMESA-N 321.445 4.659 0 1 DJAF Oc1cc(Br)ccc1C1C2CC3CC(C2)CC1C3 2356283424 PXFSRAHWGIASCP-UHFFFAOYSA-N 307.231 4.694 0 1 DJAF CC1(C)C=Cc2c(ccc3c2O[C@@H](c2ccc(O)cc2)CC3)O1 13462314 OQLMXLAENGAHTP-QGZVFWFLSA-N 308.377 4.643 0 1 DJAF biogenic CC/C=C\CC[C@@H](O)C/C=C\CCCCCCCC(=O)OC 14494554 PGFFLQJCDSJXNQ-NCUSXIOXSA-N 310.478 4.944 0 1 DJAF C[C@@H](C(=O)O)c1ccc(Cc2ccc(F)cc2)c2ccccc12 26580340 KDXOWJPNWSWNAA-CYBMUJFWSA-N 308.352 4.758 0 1 DJAF CC1=CC[C@]2(C)CC[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)[C@H]2CC1 38958514 VBDZHBHIMYSJBO-QXONMERSSA-N 306.490 4.617 0 1 DJAF CC(C)=CCN1CC[C@]2(C)c3c(ccc(O)c3Cl)C[C@@H]1[C@H]2C 195286164 ANYMEULZKDXDHA-MUKKUYKPSA-N 319.876 4.536 0 1 DJAF O=C(Nc1ccccc1)c1csc(-c2c[nH]c3ccccc23)n1 473249628 XECRXVXRUOOPNU-UHFFFAOYSA-N 319.389 4.544 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1 587161080 JQOCSFYIRRGTKQ-NWDGAFQWSA-N 304.727 4.766 0 1 DJAF Cc1cc(C)c2c(c1)-c1nc3cccc4c3c(c1CCO2)CC4 587215952 QDTRLLFPZXOEET-UHFFFAOYSA-N 301.389 4.552 0 1 DJAF CNc1cccc(-c2cccc(-c3nc4cc(C)cnc4[nH]3)c2)c1 587233501 QYXXBOBXVNWLAV-UHFFFAOYSA-N 314.392 4.642 0 1 DJAF Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587501029 ADULVYSLJBGNOQ-OAQYLSRUSA-N 324.395 4.894 0 1 DJAF COc1cc(C)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524251 KZKGMXMIDDLMLR-FQEVSTJZSA-N 322.404 4.589 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)NC1CCCCCC1 587631442 MMQLFSZJJMGALV-UHFFFAOYSA-N 322.811 4.721 0 1 DJAF Fc1ccc(-c2[nH]c3cc(F)ccc3c2-c2ccncn2)cc1 587634503 HUYWZMHOXLJUOA-UHFFFAOYSA-N 307.303 4.570 0 1 DJAF COC(=O)[C@@H](c1ccc2sccc2c1)c1ccccc1Cl 1857568232 DEYNGXKCANHVQN-INIZCTEOSA-N 316.809 4.860 0 1 DJAF Clc1ccc(CCNc2cnnc3c(Cl)cccc23)cc1 6998398 WQLYPSYXXSZCCK-UHFFFAOYSA-N 318.207 4.591 0 1 DJAF CCCCc1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1 29468212 CPATXVNYOUMOPH-UHFFFAOYSA-N 303.789 4.641 0 1 DJAF Cc1oc2ccc3c(C)cc(=O)n(Cc4ccccc4)c3c2c1C 40423957 MILRBNGKFKCGQG-UHFFFAOYSA-N 317.388 4.721 0 1 DJAF Cc1cccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)c1 72186349 BZUVLAKVZILLGU-UHFFFAOYSA-N 322.452 4.708 0 1 DJAF CCOC(=O)c1cc(-c2ccccc2)nc2c1ccc1[nH]ccc12 96286013 AGRBTMITZRNAQK-UHFFFAOYSA-N 316.360 4.560 0 1 DJAF O=C(O)C[C@H]1[C@H]2C=CC=C[C@H]2[C@@H]1C/C=C/C=C/c1ccccc1 238737910 JAGDNRCRBFUEMA-HMUDBWRWSA-N 306.405 4.725 0 1 DJAF Cc1ccc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2c1 587066305 KRNIEUDQSWKPQZ-UHFFFAOYSA-N 314.816 4.845 0 1 DJAF CCCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587404697 YYCDQNOVXZSKTL-FQEVSTJZSA-N 309.409 4.628 0 1 DJAF O=C(O)c1[nH]c2cc(F)ccc2c1-c1ccc(Cl)c(Cl)c1 587632948 PIQYRSGXRQYARQ-UHFFFAOYSA-N 324.138 4.979 0 1 DJAF C[C@@]1(CCC2CC2)c2ccsc2CCN1Cc1cccnc1 962998123 NYTQZXMBXWUOMC-LJQANCHMSA-N 312.482 4.607 0 1 DJAF O=C1c2ccc(O)cc2CC[C@H]1Cc1ccc(Cl)cc1Cl 34052841 SAATWKBRFXMROS-LBPRGKRZSA-N 321.203 4.687 0 1 DJAF CCO[C@@H]1OC(c2ccccc2)=Cc2nc3ccccc3cc21 49035416 JOZBEONDEAVYJF-HXUWFJFHSA-N 303.361 4.798 0 1 DJAF OCCCCCCCCCCCc1nc2cncc(Cl)c2[nH]1 586894942 ZNEIXOHXNNGGNC-UHFFFAOYSA-N 323.868 4.657 0 1 DJAF CCc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1Br 586978046 XQRWYLFUAILVKN-UHFFFAOYSA-N 315.214 4.863 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2n1 587151534 RVQUHGWKSOEPST-UITAMQMPSA-N 313.351 4.704 0 1 DJAF CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H](C)C[C@H](C)C1 587482340 NSBXPAYFZIBCBD-STQMWFEESA-N 302.414 4.505 0 1 DJAF C[C@]1(CCc2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587534124 VZDWSEKUTPXDMG-FQEVSTJZSA-N 310.393 4.515 0 1 DJAF Cc1c(Br)ccc2nc([C@@H]3CC=CC[C@H]3C)[nH]c12 587967362 NUDFZWCCQODESA-MWLCHTKSSA-N 305.219 4.704 0 1 DJAF C(=C/c1cccc2ccccc12)\c1nc2cc3cn[nH]c3cc2[nH]1 587970056 YCELAVMJVBUDMB-CMDGGOBGSA-N 310.360 4.763 0 1 DJAF Cc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1 4268474 DBTWZLIQIQEKBB-UHFFFAOYSA-N 315.376 4.810 0 3 DJAF C[C@H](C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(F)c1 13672461 PGOBYHDWDSAXMB-QMMMGPOBSA-N 313.155 4.988 0 1 DJAF C[C@H](c1ccncc1)c1c(CCN(C)C)sc2ccccc12 35978066 MDTGYTUAMOVSAG-CQSZACIVSA-N 310.466 4.552 0 1 DJAF COC(=O)/C=C/c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1 38259645 DKDGLQSOIBOYQO-DHZHZOJOSA-N 314.425 4.596 0 1 DJAF CCO[P@@]1(=O)OC(c2ccccc2)=Cc2ccc(Cl)cc21 49088110 ROYUIAKRPHAXTH-OAQYLSRUSA-N 320.712 4.723 0 1 DJAF Clc1ccc([C@@H]2C[C@@H]3Cc4cc(Cl)ccc4N2O3)cc1 96900632 IMMJTEJZXCXFBR-HOCLYGCPSA-N 306.192 4.801 0 1 DJAF COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@H]1C2 100825136 WOUIJACXIRZSFY-ONGXEEELSA-N 311.208 4.740 0 1 DJAF CCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 103283160 PWFXAVUXGZSBMF-QGZVFWFLSA-N 315.363 4.826 0 1 DJAF Clc1cccc(CCc2nc3ncc(-c4ccco4)cc3[nH]2)c1 140281861 XHDCOKONONUJKO-UHFFFAOYSA-N 323.783 4.657 0 1 DJAF CN(C)CCC/C=C(\c1ccc(Cl)cc1)c1ccccn1 169349860 OYNMKKRCHLIVGL-REZTVBANSA-N 300.833 4.509 0 1 DJAF Oc1ccccc1C1(c2nc3cc(Cl)cc(Cl)c3[nH]2)CC1 586897117 RGOOOBSFWHTNJX-UHFFFAOYSA-N 319.191 4.655 0 1 DJAF CCC/C=C\c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991094 HZJQHGAWKHUSAY-DAXSKMNVSA-N 315.372 4.965 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(OC)cc2[nH]1 587061368 FOBZFHJTYODMNO-OAHLLOKOSA-N 316.788 4.755 0 1 DJAF COc1c(F)cc(-c2nc3cccc4c3c(c2C)CC4)cc1F 587210634 TYGQVRYCMHAUPK-UHFFFAOYSA-N 311.331 4.596 0 1 DJAF O=C1C[C@H](c2ccc3[nH]ccc3c2)Oc2c1ccc1c2CCCC1 587528142 XMUPKBWWWIYMFM-HXUWFJFHSA-N 317.388 4.753 0 1 DJAF CCc1ccc2nc([C@@H]3C[C@]3(C)c3ccccc3OC)[nH]c2c1 587929405 IWPHJYUDOYLXIS-MGPUTAFESA-N 306.409 4.579 0 1 DJAF COc1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587958704 HDGIWUQGMYYIDD-UHFFFAOYSA-N 314.388 4.829 0 1 DJAF Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2cccnc2c1 1857576073 FMFYPUWWJKSKRP-UHFFFAOYSA-N 319.364 4.778 0 1 DJAF C[C@H]1N=C[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356735755 PCAFFYYFBMVXHW-OTEVYUSJSA-N 313.485 4.667 0 1 DJAF Cc1cc(C)c(Nc2nc3ccccc3n3cncc23)c(Cl)c1 13441485 PICOUCFUAAEMBT-UHFFFAOYSA-N 322.799 4.896 0 1 DJAF CCC[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1 13493489 BSSWNYCCQZRJSB-FQEVSTJZSA-N 320.480 4.927 0 1 DJAF CCCCOc1ccc(/C=C/c2ccc(NC(C)=O)cc2)cc1 25993601 GRNVYCRFQOLPLK-AATRIKPKSA-N 309.409 4.994 0 1 DJAF CC[C@H](c1ccc(-c2cc(C)c(O)c(C)c2)cc1)n1ccnc1 43022652 DBNZDJDCWSGGOH-LJQANCHMSA-N 306.409 4.872 0 1 DJAF Clc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1 49784565 BQOFUHKUXADYRQ-SQWLQELKSA-N 319.235 4.663 0 1 DJAF CC1=N[C@H](C)Cc2c(-c3ccc(C(F)(F)F)cc3)ccc(O)c21 64454454 ALHOBEXVYHMRCJ-SNVBAGLBSA-N 319.326 4.832 0 1 DJAF CC(C)c1ccc(-c2ccc3nnc(-c4ccncc4)n3c2)cc1 82082047 FFLMKBNGRQEISJ-UHFFFAOYSA-N 314.392 4.582 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2ccc(F)cc2[nH]1 586897101 XJUJNZPVTSZMSE-UHFFFAOYSA-N 304.324 4.742 0 1 DJAF CSc1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1 587130478 KWJACOYWNYBHCC-UHFFFAOYSA-N 306.337 4.553 0 1 DJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(Cl)c(F)cc2[nH]1 587168001 CITKEHJUSURUKM-MRVPVSSYSA-N 308.715 4.635 0 1 DJAF Fc1ccc2[nH]c(-c3nc4ccc(Cl)nc4[nH]3)c(Cl)c2c1 587175502 UZFZPJGREOEWFW-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF Brc1cc(-c2cc3c4c(cccc4n2)CC3)cs1 587359063 GJRUKOHFYUTGLZ-UHFFFAOYSA-N 316.223 4.824 0 1 DJAF Cc1[nH]c2cccc(F)c2c1Cc1ccc(Br)cc1 587632616 MCNCZLBVMACCQJ-UHFFFAOYSA-N 318.189 4.969 0 1 DJAF CC/C=C/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819760 NGPAASYDJUCEBM-WIXVWLLTSA-N 324.237 4.686 0 1 DJAF C[C@H](Cn1cc(Cl)cn1)c1nc(-c2ccc(F)cc2)cs1 587922801 WMVUFTHMEYCBTP-SNVBAGLBSA-N 321.808 4.603 0 1 DJAF CC(C)c1cc(O)c2c(c1O)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 13480917 LMFYRQDVRPKEPM-QRWLVFNGSA-N 316.441 4.892 0 1 DJAF biogenic CCN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1 13740498 QLEDKIKIXCMTCN-UHFFFAOYSA-N 301.433 4.783 0 1 DJAF CC(C)=CCc1c(O)ccc2c3c(oc12)-c1ccc(O)cc1OC3 15115237 JIYPLIGVCANHTO-UHFFFAOYSA-N 322.360 4.912 0 1 DJAF biogenic,in-vitro CCCCOc1cccc(-c2cccc(OCCCC)n2)n1 34576727 ICUOXIPEHKVXLC-UHFFFAOYSA-N 300.402 4.501 0 1 DJAF CC(C)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 40404896 QWOJJRCQFWRKDP-RLLQIKCJSA-N 316.441 4.569 0 1 DJAF Clc1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 66259830 BTMJQBGORCGANK-UHFFFAOYSA-N 306.152 4.787 0 1 DJAF COc1cc(F)ccc1-c1cncc(NCc2ccccc2)c1 71331336 SRJASQFQGYABJR-UHFFFAOYSA-N 308.356 4.508 0 1 DJAF Cc1ccc2c(ccc3nc([C@@]45CCC[C@@H]4[C@H]4CC[C@H]5C4)[nH]c32)n1 586889688 MKTRXXPWNLPDKM-FWQNXSRISA-N 317.436 4.887 0 1 DJAF Clc1ccccc1CCc1nc2ccc3c(c2[nH]1)CCCC3 587059612 UKZXOSXCVWVLCH-UHFFFAOYSA-N 310.828 4.880 0 1 DJAF CCc1ccc2nc(-c3ccc(OC)cc3C(F)(F)F)[nH]c2c1 587097343 JPPWOWLXSMOZNF-UHFFFAOYSA-N 320.314 4.820 0 1 DJAF O=C(c1ccc(F)cc1)c1ccccc1-c1nc2ccccc2[nH]1 587164048 VSFOFJZNBSAXJS-UHFFFAOYSA-N 316.335 4.600 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2ccc(Cl)nc2[nH]1 587170245 LXUJWFTYDAUABU-VIFPVBQESA-N 321.808 4.646 0 1 DJAF COc1ccc(Cl)cc1-c1[nH]c2c(C(=O)O)cccc2c1C 587637589 DABABFSZDRUWBM-UHFFFAOYSA-N 315.756 4.504 0 1 DJAF c1csc(Sc2c[nH]c3ncnc(-c4cccs4)c23)c1 653747917 BEXJWTSMFOCNDU-UHFFFAOYSA-N 315.448 4.899 0 1 DJAF CC1=CC=C(C(C)C)[C@H](O)CC(C)=CCC=C(C)[C@@H](O)CC1 2356375275 XGJYGZRCZJNSIR-VQTJNVASSA-N 304.474 4.704 0 1 DJAF C[C@H]1CC[C@@H]2[C@H](C)CCC[C@H]2[C@@]12C[C@H](c1ccoc1)OC2=O 2356711936 GVJZRYNZGSNNGD-UJOBEZHOSA-N 302.414 4.736 0 1 DJAF C[C@@H]1C[C@@]2(C)[C@H]3CCC4=C(CC[C@@]4(C)CO)[C@H]3CC[C@@H]2CC1=O 2356873928 YKELUTWGCGLPTM-PGHPAFCRSA-N 316.485 4.517 0 1 DJAF Cc1csc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1 36380636 LUAHTXCRZXZRAL-UHFFFAOYSA-N 321.405 4.872 0 3 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C[C@H](O)CC(C)(C)[C@@H]1CC2 13302086 PRYXPGFZVGZNBL-HEFCMCLBSA-N 302.458 4.517 0 1 DJAF in-vitro C/C(=C\CO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21 13401055 IOJVPVSNCYHILP-JOOWZKRYSA-N 320.473 4.569 0 1 DJAF biogenic,in-vitro CC(C)=CCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1)CC2 15115013 LMDXLPTZCSMMDJ-LJQANCHMSA-N 310.393 4.673 0 1 DJAF biogenic,in-vitro COc1cc(-c2cncc(N[C@@H](C)c3ccccc3)c2)ccc1O 34532021 VHAWHYGKBBSGIW-AWEZNQCLSA-N 320.392 4.636 0 1 DJAF C[C@@H](CCO)CC[C@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@@]21C 85994203 FSAFGGVCHXFXTD-HSSOGYSNSA-N 322.489 4.649 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)c(C(F)(F)F)c1 95579577 QPYQMDMYSOQRFO-YPMHNXCESA-N 301.283 4.528 0 1 DJAF CC1=C(C(=O)Nc2ccsc2[C@H](C)CC(C)C)CCCO1 103200421 NMMRRAKRULCVNX-GFCCVEGCSA-N 307.459 4.921 0 1 DJAF Cc1c(Cl)ccc2nc(CNc3ccccc3Cl)[nH]c12 587060895 VNQWBGPNRXWPND-UHFFFAOYSA-N 306.196 4.790 0 1 DJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc(Cl)c(F)cc2[nH]1 587168002 CITKEHJUSURUKM-QMMMGPOBSA-N 308.715 4.635 0 1 DJAF CC[C@@]1(c2cccc(Cl)c2)CC(=O)c2cc(C)cc(N)c2O1 587377968 LKITWCVRHNJHAN-SFHVURJKSA-N 315.800 4.501 0 1 DJAF Cc1cc(C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587527826 WSNPJNDPOCWWAA-HXUWFJFHSA-N 306.405 4.889 0 1 DJAF COc1cccc([C@H](C)Cc2nc3ccc(Cl)c(C)c3[nH]2)c1 587931977 QBYDXOJDWXHOPN-LLVKDONJSA-N 314.816 4.880 0 1 DJAF CC/C(=C/c1nc2cccc(C(=O)O)c2[nH]1)c1ccc(C)cc1 587968417 SNCLNAJHJIAPSM-QBFSEMIESA-N 306.365 4.520 0 1 DJAF CC(C)=CCCC(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@@H]2[C@@H]1C)C(=O)O 2356787800 VSUMTMMRZTVYBL-WZGPROSRSA-N 318.457 4.894 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1C[C@H](O)[C@@H](C)c2ccc(C(=O)O)cc21 2356859965 UACOSSPYOFGUGA-IPQUUHLSSA-N 316.441 4.719 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 263591538 NJLJJFIONZORRL-ZVNTTXGISA-N 314.469 4.724 0 3 DJAF COc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)CCC[C@]21C 5167550 CAMSIQFCDJQXMD-AZUAARDMSA-N 300.442 4.928 0 1 DJAF biogenic COc1ccc(Nc2nc(-c3cc4ccccc4o3)cs2)nc1 142221656 MHUYCDZRYLPPHF-UHFFFAOYSA-N 323.377 4.704 0 1 DJAF CC(C)c1ccc(Nc2nc(N(C)C)nc3ccccc23)cc1 473085279 WLWFTUDZYDPXJE-UHFFFAOYSA-N 306.413 4.563 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2cc(F)c(F)cc2[nH]1 586897025 VMFLWYLYTRJPJE-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2ccc(OC(C)C)cc2[nH]1 587012135 OTNQOQUPKINQAL-UHFFFAOYSA-N 313.426 4.659 0 1 DJAF Fc1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2c1 587073977 OQPZFDMRHVPWMT-UHFFFAOYSA-N 300.764 4.825 0 1 DJAF Cc1cnc2[nH]c(-c3ccccc3-c3ccc(F)c(F)c3)nc2c1 587146074 YBRURTAUEUJFFD-UHFFFAOYSA-N 321.330 4.879 0 1 DJAF CCOc1ccc(O)n1-c1ccc(-c2cccc(F)c2)c(F)c1 587943992 UZVCZPAUFODCJK-UHFFFAOYSA-N 315.319 4.527 0 1 DJAF C[C@@H](C(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1F 1857761419 UQILSDDZPHWQBW-OAHLLOKOSA-N 311.400 4.802 0 1 DJAF Cc1ccc(Nc2ncc(Cl)c(=Nc3ccccc3C)[nH]2)cc1 1911573096 WKQSTSMUIMPQMP-UHFFFAOYSA-N 324.815 4.656 0 1 DJAF CC(=O)Oc1cc(C)cc(O[C@H]2C[C@@H](C)CC=C2C(C)C)c1 2356283779 BAEUPHPDJDLQKX-DJJJIMSYSA-N 302.414 4.680 0 1 DJAF CO[C@]1(C)CC[C@@H]([C@](C)(O)CCC=C(C)CCC=C(C)C)O1 2356450507 WVIPNFACEKDMDZ-OTWHNJEPSA-N 310.478 4.752 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C[C@H](C(C)C)c2cc(C)c(O)cc2[C@H]1C 2356455262 MLVXDCDXUKQJID-SPYBWZPUSA-N 316.441 4.825 0 1 DJAF Clc1ccc(-c2nc3cnccn3c2Nc2ccccc2)cc1 3896475 PIUASMQHYZNWOU-UHFFFAOYSA-N 320.783 4.793 0 1 DJAF CC/C=C\C/C=C\C/C=C\C/C=C/C=C/[C@@H](O)CCCC(=O)O 12496537 FTAGQROYQYQRHF-IBKONAKASA-N 318.457 4.964 0 1 DJAF CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1 13800789 MUSFCRGEWKAWEE-BHDDXSALSA-N 323.480 4.596 0 1 DJAF in-vivo C[C@H](Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O 13886500 QBATUWSZPKIFEO-JTQLQIEISA-N 310.459 4.552 0 1 DJAF CC1(C)CCC[C@@]2(C)C(CCc3ccoc3)=C(C(=O)O)C=C[C@H]12 15167706 SQFMZTFXAJGMNA-XLIONFOSSA-N 314.425 4.996 0 1 DJAF biogenic Cc1nn(-c2cc(Cl)ccc2Cl)c2c1C(=O)CC(C)(C)C2 33702878 OEBDLWOHYYZOBD-UHFFFAOYSA-N 323.223 4.643 0 1 DJAF COc1ccc(CN2c3ccc(O)cc3C(C)=CC2(C)C)cc1 45316500 BOUJJPLMDBMFNR-UHFFFAOYSA-N 309.409 4.603 0 1 DJAF CCCCC(=O)O[C@@H](Cn1ccnc1)c1ccc2ccccc2c1 49111025 LBRIMQWMLQYWPX-IBGZPJMESA-N 322.408 4.511 0 1 DJAF Clc1ccsc1-c1nc(CNC2CCCCCC2)co1 72185670 HZMGJQZSESBUMT-UHFFFAOYSA-N 310.850 4.869 0 1 DJAF Fc1ccc(C2=NO[C@@H]3CCCCC[C@H]23)c(C(F)(F)F)c1 95579576 QPYQMDMYSOQRFO-WCQYABFASA-N 301.283 4.528 0 1 DJAF CC/C(=C\C[C@H](C)/C(C)=C/C(=O)OC)CC[C@H]1O[C@@]1(C)CC 238774913 UVIGGXIBMGHNBI-ABUZZWLKSA-N 308.462 4.816 0 1 DJAF CC(C)(C)c1cccc2nc(-c3csc4c3CCOC4)[nH]c12 587031914 NKEHGKWXPAXPAO-UHFFFAOYSA-N 312.438 4.662 0 1 DJAF CSC(C)(C)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587533158 RBXOARMHQQBMFY-IBGZPJMESA-N 318.482 4.821 0 1 DJAF Cc1cc(Cl)cc2nc(COC/C=C/c3ccccc3)[nH]c12 587781172 RDSWRMHXWZULAW-VMPITWQZSA-N 312.800 4.755 0 1 DJAF CCC(CC)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819162 LNRQHESGLUVUQQ-PSLIRLAXSA-N 314.242 4.600 0 1 DJAF CN1CCc2ccccc2Cc2sc3ccccc3c2CC1 653769999 SITQSHZFILPALT-UHFFFAOYSA-N 307.462 4.523 0 1 DJAF CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CCCC(C)(C)C(=O)[C@@H]1C3 1857576333 VDNJKRMUWMVLRX-QBUOIHNDSA-N 316.485 4.515 0 1 DJAF CCn1c(O)nc2cccc(Oc3cccc4ccccc34)c21 1857580602 SAWNOVYQJFNEAZ-UHFFFAOYSA-N 304.349 4.707 0 1 DJAF CC/C(=C\c1ccc(OCCN(C)C)cc1)Cc1ccccc1 1911586371 BMMIADUGZLITQF-ISLYRVAYSA-N 309.453 4.663 0 1 DJAF CCC=CCC=CC=C[C@H](O)CC=CCC=CCCCC(=O)O 2356731287 IDEHSDHMEMMYIR-IBGZPJMESA-N 318.457 4.964 0 1 DJAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccn3)[nH]c2c1 3612336 VAOIEQWVQCEWJO-UHFFFAOYSA-N 320.392 4.976 0 1 DJAF CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccc(C)cc1 27866458 AYJJTPLDSZAGGA-FCEUIQTBSA-N 305.465 4.874 0 1 DJAF Cc1ccc(N2C(=O)CS[C@H]2c2cccc3ccccc23)cc1 96915214 FMQFXEZNVQTWAV-FQEVSTJZSA-N 319.429 4.927 0 1 DJAF Cc1cc(C(F)(F)F)ncc1-c1cc2c3c(cccc3n1)CC2 587210920 ZFCZYHNPDRYAET-UHFFFAOYSA-N 314.310 4.723 0 1 DJAF COc1ccc2c(c1)[C@H]([C@H]1CCCC[C@H]1C)N(C(C)C)CC2 962093092 SKMKIECNTAQQRB-BPAFIMBUSA-N 301.474 4.829 0 1 DJAF C[C@H]1[C@H](C)CCC[C@]12c1cccc(Br)c1CCN2C 963289928 RVXPJLWIRCVCKW-IIYDPXPESA-N 322.290 4.588 0 1 DJAF CCN(C)c1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 1857541712 BHHRXFXTHNMANL-UHFFFAOYSA-N 323.223 4.702 0 1 DJAF CC(=O)[C@H]1[C@H]2CCC[C@@H]2C=C[C@H]1CCC=CCc1ccccn1 2356657090 USGQADYZRWUBHS-RMVXJAJNSA-N 309.453 4.768 0 1 DJAF CCCCCCc1ccc(CCc2ccc(O)c(OC)c2)o1 13310882 WZHSIDQBPQYZNL-UHFFFAOYSA-N 302.414 4.902 0 1 DJAF endogenous,in-man CN(C)CCSc1nc2ccccc2cc1C1CCCCC1 26376557 URGGGGZUMYMJAV-UHFFFAOYSA-N 314.498 4.936 0 1 DJAF Cc1ccccc1C1=C(c2ccc(O)cc2)c2ccc(O)cc2C1 29479232 UMQZCSHHIIMNDK-UHFFFAOYSA-N 314.384 4.921 0 1 DJAF CC(=O)c1cccc(-c2cc(N[C@H](C)c3ccccc3)ncn2)c1 82162086 YNQPVESDFUJRRV-CQSZACIVSA-N 317.392 4.519 0 1 DJAF Cc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1Cl 587161270 LUZKSEUSMJXBMB-STQMWFEESA-N 300.764 4.935 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2ccnc(Cl)c2[nH]1 587170332 OWHHXCKRAOCPJB-VIFPVBQESA-N 321.808 4.646 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 587249642 DACMGLOAEAXUIK-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF Cc1ccc(F)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502004 HUENKBLWHZBZMX-IBGZPJMESA-N 310.368 4.719 0 1 DJAF CSc1ccc(-c2csc(/C=C(/N)c3ccccc3)n2)cc1 587925300 RHNCYGNVZMICOK-LFIBNONCSA-N 324.474 4.989 0 1 DJAF COc1ccc2c3ccnc(C)c3n(Cc3ccccc3C)c2c1 1857601098 NRFRYUUHBJFZFP-UHFFFAOYSA-N 316.404 4.863 0 1 DJAF CC(C)=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 1857769084 LEPMBMWNXLJFOM-SFHVURJKSA-N 308.377 4.607 0 1 DJAF Cc1c(-c2ccc3c(c2)OCO3)oc2ccc([C@@H](C)[C@@H](C)O)cc12 2356462550 WRKJXAHYNKNVGD-WCQYABFASA-N 324.376 4.621 0 1 DJAF CC1=CCC[C@H](C)C(=O)C[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC1 2356522448 HPQXZKOVWDKSKC-BOSXTWCSSA-N 306.490 4.905 0 1 DJAF Cc1c(O)c2c(c3c1OC(C)(C)C=C3)C=Cc1c(O)cccc1O2 13375721 BQFBLGBPUARBGM-UHFFFAOYSA-N 322.360 4.867 0 1 DJAF biogenic,in-vitro Fc1ccc([C@@H]2N[C@H](c3ccc(F)cc3)c3ccccc32)cc1 27523157 ZUHCFEVGJOWEPN-BGYRXZFFSA-N 307.343 4.747 0 1 DJAF Fc1ccc([C@](F)(c2ccc(Cl)cc2)c2cncnc2)cc1 28767064 DETXRYVNNOCHOV-QGZVFWFLSA-N 316.738 4.531 0 1 DJAF CC[C@@H]1CCCCN1Cc1coc(-c2ccccc2Cl)n1 64399339 IYCAKPIEQSJGDY-CQSZACIVSA-N 304.821 4.760 0 1 DJAF C[C@@H]1N(CCc2ccccc2)[C@H]2CCC[C@@]1(c1cccc(O)c1)C2 101256230 SKGYWJSZDKRVJZ-RBDMOPTHSA-N 321.464 4.519 0 1 DJAF C/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC(=O)[C@H](C)/C=C\C1 166208865 AQENECCHXKWCKP-PMWWDTLBSA-N 304.474 4.681 0 1 DJAF CCCc1cc(=O)oc2c1c1c(c3occc32)C=CC(C)(C)O1 169342974 WATBDGMJNAEELC-UHFFFAOYSA-N 310.349 4.676 0 1 DJAF C/C1=C\C=C(\C(C)C)CC/C(C(=O)O)=C\CC[C@](C)(O)/C=C/C1 238788595 RPVGYDMBQIYBFL-LTSLWIDKSA-N 318.457 4.797 0 1 DJAF CN(C)[C@]1(c2ccccc2)CC[C@H](OCc2ccccc2)CC1 299834102 UCGMDNNGRIWRPN-OYRHEFFESA-N 309.453 4.603 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3cncc(Cl)c3[nH]2)cc1 586899507 ZIDQDPSNCCQPSO-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1cc2nc(-c3cccc4c3OCC4(C)C)[nH]c2cc1Cl 586912048 PBXGVPIMDZFJPD-UHFFFAOYSA-N 312.800 4.862 0 1 DJAF CC(C)(C)c1cccc2nc(-c3ccc(O)cc3Cl)[nH]c12 587054145 LKYNACKDWGQKPQ-UHFFFAOYSA-N 300.789 4.886 0 1 DJAF Fc1ccc2[nH]c(-c3nc4cc(Cl)cnc4[nH]3)c(Cl)c2c1 587174485 PSSNQWUMULPYKX-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF CC(C)=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccc(C)cc1)O2 1857651588 DZAJWXILUGDWQJ-IBGZPJMESA-N 322.404 4.916 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@@H](C(C)C)[C@@H](O)C=C1C 2356687103 DKQIFANEGGFWQF-GBESFXJTSA-N 320.473 4.574 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C=C2 13301937 UEGVPAMXTLMAFY-CMKODMSKSA-N 300.442 4.597 0 1 DJAF c1cc(N2CCCC2)ccc1-c1cn2c3c(sc2n1)CCCC3 28524737 NFINVLINPRLGHO-UHFFFAOYSA-N 323.465 4.542 0 1 DJAF CCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OCC 28567200 IEJLMOCXDYGNFV-UHFFFAOYSA-N 317.385 4.900 0 1 DJAF CCOC(=O)c1c(N[C@@H](C)c2ccccc2)n(C)c2ccccc12 40566878 FGRJDANNDVUGKE-AWEZNQCLSA-N 322.408 4.528 0 1 DJAF CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1 71295771 BNISUPMCWFOALE-OAHLLOKOSA-N 310.224 4.723 0 1 DJAF C[C@H]1CCCCN1Cc1coc(-c2cccc3ccccc23)n1 72103520 GFTRXIBHOMDQEG-HNNXBMFYSA-N 306.409 4.869 0 1 DJAF CCCCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144770896 DHLWJWGZGUKUHN-QGZVFWFLSA-N 322.326 4.644 0 1 DJAF C/C(=C\C(=O)O)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC[C@]21CO1 238732962 AHTWDRQYHUGSCT-RQAZMWMKSA-N 320.473 4.809 0 1 DJAF Cc1cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2cc1Cl 587079607 DZAPPPQVRKWVKL-HNNXBMFYSA-N 319.191 4.854 0 1 DJAF Fc1cnc2[nH]c(-c3cccc(-c4ccccc4F)c3)nc2c1 587152690 CXNOPSKKNPSCBU-UHFFFAOYSA-N 307.303 4.570 0 1 DJAF COc1cc2c3c(c1)O[C@@](C)(CCC1CCCCC1)[C@@H](C2)C3=O 587445701 MZOAWRBNVBPRKP-JXFKEZNVSA-N 314.425 4.562 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](C(C)C)C1)CC2=O 587482345 NVLMVSFKOIYDIZ-ORAYPTAESA-N 302.414 4.505 0 1 DJAF Cc1ccn(C[C@@H](C)c2nc(-c3ccc(C)c(C)c3)cs2)n1 587920752 MAONCPQRALDIOS-CQSZACIVSA-N 311.454 4.736 0 1 DJAF CCOC(=O)c1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1 587968069 OJADVMMTUOQKOC-QBFSEMIESA-N 312.413 4.723 0 1 DJAF C[C@@H]1CCC[C@]2(c3cccc(Br)c3CCN2C)[C@@H]1C 963289929 RVXPJLWIRCVCKW-PBFPGSCMSA-N 322.290 4.588 0 1 DJAF c1ccc(-c2cc(-c3cccc4ccccc34)nc3nncn23)cc1 1857545745 IMTJKAWFONNFRX-UHFFFAOYSA-N 322.371 4.612 0 1 DJAF Cc1noc(C)c1-c1nc(Nc2ccccc2)c2ccccc2n1 4258381 QNBWLYBJMOEHRA-UHFFFAOYSA-N 316.364 4.645 0 1 DJAF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]12C 14486327 OZZHGCYPWHSLKA-MEBIHWHUSA-N 320.473 4.567 0 1 DJAF biogenic CCOC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1 26741460 JEQHQLCBOOCOCY-CPNJWEJPSA-N 309.409 4.637 0 1 DJAF CCOc1ccc(C(=O)c2cccc3ccccc23)cc1OCC 73165131 XETZKCRXSHSPTB-UHFFFAOYSA-N 320.388 4.868 0 1 DJAF Fc1ccc(CCc2nc3ncc(-c4ccccc4)cc3[nH]2)cc1 140295060 JCYGAVORTMCLAG-UHFFFAOYSA-N 317.367 4.549 0 1 DJAF Fc1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1 299852808 XUKGFHFFJJOKKL-UHFFFAOYSA-N 322.368 4.636 0 1 DJAF CCCCC/C=C\CC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446505 XZMKECKIDCILSG-PRJTXATQSA-N 314.425 4.728 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1Cc1ccc(Br)cc1 587632800 QMPXFCVOCRGJSV-UHFFFAOYSA-N 318.189 4.969 0 1 DJAF CCOC(=O)c1c(-c2ccccn2)[nH]c2ccc([C@H](C)CC)cc12 587644216 QJGJXFJBADPJHB-CYBMUJFWSA-N 322.408 4.920 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3ncc(Cl)cc3Cl)n1)O2 587874395 YPXDXQHWJTZWHH-UHFFFAOYSA-N 322.126 4.486 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(C)ccc(C)c2[nH]1 587931781 SZCYCCQVFCIGHU-FOIQADDNSA-N 306.409 4.634 0 1 DJAF CCC(C)(C)c1ccc(OCCCN2CCC[C@H](C)C2)cc1 1857612776 NMHISCWMQDLSTP-KRWDZBQOSA-N 303.490 4.875 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(O)cc(C)cc4[C@H]3CC[C@@]12C 2356790157 FFWYHRPRHYSMPF-TXCQNJFZSA-N 312.453 4.762 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1C[C@@H](O)[C@@H](C)c2ccc(C(=O)O)cc21 2356859962 UACOSSPYOFGUGA-AGGDQXJMSA-N 316.441 4.719 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C(CC)CC)cc2)C[C@@H]2CC[C@H]1N2 26575739 XRABBHXHIQAWAC-QEUVDIPISA-N 313.485 4.793 0 1 DJAF COc1c(-c2ccc(Cl)cc2)oc2cc(Cl)ccc2c1=O 27847882 GXEIRTVODRLJAI-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)OC 38420361 MTOOOXVLHAITCG-IAHUXBITSA-N 308.462 4.720 0 1 DJAF in-vitro CC(C)c1ccccc1OCCn1c(=S)[nH]c2ccccc21 39761627 KEZZJVITZJIKEE-UHFFFAOYSA-N 312.438 4.901 0 1 DJAF O=C(O)c1ccccc1Nc1ccccc1Oc1ccccc1 62260235 HVXLNZLDGCZUGD-UHFFFAOYSA-N 305.333 4.921 0 1 DJAF CCCCC[C@H]1CCCC[C@@H]1N(C)c1ncnc2[nH]ccc12 66252273 RZSNEVHHIPCCOX-HOCLYGCPSA-N 300.450 4.533 0 1 DJAF Cc1nc2cc(-c3ccccc3)nc-2c(N2[C@H](C)CCC[C@H]2C)[nH]1 100867735 OXSUIBWQODZXLJ-ZIAGYGMSSA-N 320.440 4.652 0 1 DJAF Cc1ccncc1-c1ccnc2c(-c3nccs3)csc12 205214000 IYDNDVUHNURBAN-UHFFFAOYSA-N 309.419 4.790 0 1 DJAF O=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12 299826823 IDDUUHHPSKLXPI-UHFFFAOYSA-N 308.768 4.706 0 1 DJAF Cc1nc(-c2ccccc2)sc1Cc1nc2ccccc2[nH]1 587012943 VKMDQADVQIMZNL-UHFFFAOYSA-N 305.406 4.586 0 1 DJAF Cc1ccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587069003 HEDXONNXHJSEJJ-GFCCVEGCSA-N 312.800 4.901 0 1 DJAF Cc1cccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c12 587242395 RRPOFRXBKOQIKD-UHFFFAOYSA-N 321.424 4.913 0 1 DJAF COc1cc(-c2nc(-c3cccc(Cl)c3)cs2)ccn1 587920084 DFPACCBRWPHDHB-UHFFFAOYSA-N 302.786 4.534 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2cc(F)cc(C(=O)O)c2[nH]1 587968753 SPLHXUCHKBQSBH-YRNVUSSQSA-N 302.349 4.550 0 1 DJAF c1ccc(Nc2nnc(-c3cccc(-c4cccnc4)c3)o2)cc1 1772656393 YJRXUXIBPQIBEJ-UHFFFAOYSA-N 314.348 4.542 0 1 DJAF CC1=CC=C(C(C)C)[C@H](O)CC(C)=CCC[C@@](C)(O)C=CC1 2356466315 AQVHYEBSJKJJQJ-UXHICEINSA-N 304.474 4.704 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CO)CCC[C@]1(C)O2 2356570966 BFJMMMAQWMCVJR-AQNXPRMDSA-N 302.458 4.692 0 1 DJAF CCC=CCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O 2356664811 JMRZWEJGSYZVKI-FUHWJXTLSA-N 308.462 4.696 0 1 DJAF Cc1csc(Cc2nc(-c3ccc(C)c(C)c3)cs2)n1 8298379 JTKUWWGZTWBYQZ-UHFFFAOYSA-N 300.452 4.783 0 1 DJAF c1ccc(-c2ccc(S[C@@H]3CCCc4ccccc43)nn2)nc1 72141127 BVNWEMBLNBBWQD-GOSISDBHSA-N 319.433 4.708 0 1 DJAF CC(C)C(=O)[C@@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@H]1N2C 100882897 CPCMLFACLZPVQB-XRXFAXGQSA-N 321.464 4.631 0 1 DJAF O=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)Oc1cccc(-c2ccccc2)c1 101215955 GZARBEQLLMRGFG-BJZITVGISA-N 307.393 4.631 0 1 DJAF CC1=C2CC/C(C)=C\[C@@H](O)C/C(CO)=C\C[C@@H](CC1)C2(C)C 238788881 GCPPQPWPLQETFO-ALTVLHCJSA-N 304.474 4.539 0 1 DJAF C[C@@H](Sc1ncccn1)c1nc2ccc(C(C)(C)C)cc2[nH]1 586961199 GIRQFYDYUSKJRY-LLVKDONJSA-N 312.442 4.504 0 1 DJAF Cc1cc(F)c2[nH]c(-c3ncsc3-c3ccccc3)nc2c1 587027982 KLBPHJMSHPUGFA-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF Cc1cc(C)c2[nH]c([C@@H]3SCCc4sccc43)nc2c1 587036406 AAMZBSYXQHFRPW-OAHLLOKOSA-N 300.452 4.620 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2ccnc(Cl)c2[nH]1 587062404 RSMPKHHFYNFJPI-NSHDSACASA-N 322.195 4.795 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(C)C)(c1ccccc1C)O2 587404034 TYFFDHGWCDERNR-NRFANRHFSA-N 323.436 4.792 0 1 DJAF CCc1cccc(F)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501229 ARAQAOMUXWOSOU-IBGZPJMESA-N 324.395 4.973 0 1 DJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cccc(Cl)c2[nH]1 587932667 XRIXCUYSWZFFON-XIKOKIGWSA-N 312.800 4.670 0 1 DJAF Fc1cccc(Nc2ncc3c(n2)-c2ccccc2SC3)c1 1857769086 MKVRYVIKEUSPMZ-UHFFFAOYSA-N 309.369 4.632 0 1 DJAF Cc1cccc(C)c1Nc1c(-c2ccsc2)nc2ncccn12 428768 YHCBPHDPOFBMDV-UHFFFAOYSA-N 320.421 4.818 0 3 DJAF COc1cc(OC)c2c3c(c(C4CCCCC4)nc2c1)CCC3 12477682 MSZXXWGOLAAZEQ-UHFFFAOYSA-N 311.425 4.788 0 3 DJAF C/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 5566363 ZRVQFPQIVGUHNL-POAGYTCXSA-N 312.453 4.642 0 1 DJAF CC1(C)CCC[C@@]2(C)C(CCc3ccoc3)=C(C(=O)O)C=C[C@@H]12 15167709 SQFMZTFXAJGMNA-PXNSSMCTSA-N 314.425 4.996 0 1 DJAF biogenic Oc1cccc(Nc2ccnc3cc(-c4ccccn4)ccc23)c1 28823954 LKEMSOXNBHSJTM-UHFFFAOYSA-N 313.360 4.746 0 1 DJAF Cn1cc/c(=N\c2cccc(CCc3ccccc3)c2)c(Cl)c1 43064417 MUPRFQNMHDMSCK-LSDHQDQOSA-N 322.839 4.696 0 1 DJAF C/C=C(/CC[C@H]1NCC[C@@H]2c3ccccc3N[C@H]12)[Si](C)(C)C 195516636 NSHWEQKTJYYKNJ-GKIMMIDHSA-N 314.549 4.530 0 1 DJAF Clc1cnc2[nH]c([C@H]3Cc4ccccc4S3)nc2c1Cl 587042437 JMOUFIHJZFIBDT-SNVBAGLBSA-N 322.220 4.654 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2ccc(OC)cc2[nH]1 587061367 FOBZFHJTYODMNO-HNNXBMFYSA-N 316.788 4.755 0 1 DJAF COc1ccc(-c2nc3cc(C)c(F)cc3[nH]2)c(C(F)(F)F)c1 587098567 SWIZNZNMZOIQLL-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF Cc1c(F)cc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1F 587132397 FFCPUWYJFYFGJU-UHFFFAOYSA-N 314.122 4.518 0 1 DJAF Cc1ccc(/C=C\c2nc3ccc4ncccc4c3[nH]2)cc1F 587146761 VOFZNESCXGCIMX-TWGQIWQCSA-N 303.340 4.729 0 1 DJAF CCC[C@]1(C2CCCCC2)CC(=O)c2cc(C)cc(N)c2O1 587406137 PLKPVOMQMWECPI-LJQANCHMSA-N 301.430 4.662 0 1 DJAF CCCc1c(O)ccc2c1OC1(CCCCCCC1)CC2=O 587486929 XTWVFYLTRJDFQQ-UHFFFAOYSA-N 302.414 4.793 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1sccc1Cl)CC2=O 587492960 DNDHDJSXSXUJPR-AWEZNQCLSA-N 322.813 4.766 0 1 DJAF C/C(=C\c1nc2cc(Br)ncc2[nH]1)C1CCCCC1 587968756 SRRDYGKBSFENBE-JXMROGBWSA-N 320.234 4.704 0 1 DJAF c1ccc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)cc1 1857604084 VCMPZJOQWYPBHN-UHFFFAOYSA-N 322.371 4.612 0 1 DJAF Cc1nc(N[C@@H]2OCCc3ccccc32)sc1-c1ccccc1 1857645229 DSILRJKUWZKORJ-GOSISDBHSA-N 322.433 4.802 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@H](C)[C@@]2(C)CCC1=CCOC1 2356391971 KEKQJFWKKYNFAE-OBZTVWKBSA-N 318.457 4.587 0 1 DJAF Cc1nc2ccccc2c2oc(C(=O)N[C@@H]3CCCC[C@H]3C)cc12 4902719 DPTGIFFEZWRUOM-MLGOLLRUSA-N 322.408 4.598 0 1 DJAF CC(C)CCC[C@@H](C)CCC[C@](C)(Br)C(=O)O 13386404 KRWIGFWKVNKNSO-OCCSQVGLSA-N 307.272 4.857 0 1 DJAF biogenic CN(C)CCS[C@H]1c2ccccc2Oc2ccc(Cl)cc21 25971343 ABKAVWDGZAAPCT-KRWDZBQOSA-N 319.857 4.830 0 1 DJAF CC(C)c1ccc(-c2cc(N[C@@H]3C[C@@H]4CC[C@H]3C4)ncn2)cc1 82161845 GRGDAVXXJLBZBD-DKSSEZFCSA-N 307.441 4.868 0 1 DJAF Clc1ccc(-c2nnc(CCc3c[nH]c4ccccc34)o2)cc1 96917136 SXQDHYOXMDMYMM-UHFFFAOYSA-N 323.783 4.657 0 1 DJAF CCOc1cccc(NCc2ccccc2)c2c(C)nc(C)c1-2 103629079 BMCGMPZQXJDDSE-UHFFFAOYSA-N 306.409 4.814 0 1 DJAF C=C/C(C)=C/C=C/[C@@](C)(O)C[C@@H](C=C(C)C)OC(=O)/C(C)=C\C 238775725 DVOGANCJBAEQAP-FRZGBLQGSA-N 318.457 4.660 0 1 DJAF Cc1ccncc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587107820 UWBURMFFIATZME-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF C[C@]1([C@@H]2C[C@H]3C=C[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587520983 BMIBFCHDGVUKMY-CHWBSCKXSA-N 308.421 4.502 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(C(C)=O)cc2[nH]1 587952286 OAVJCCFXTJLSTQ-QITLCBANSA-N 314.429 4.812 0 1 DJAF CC=C(C)C(=O)O[C@H]1CC=C(C)CCCC(C)(C)[C@H](O)C=C1C 2356574158 PEHOVSYWKFYAKR-ZWKOTPCHSA-N 320.473 4.718 0 1 DJAF CCCc1c(-c2ccccc2)ncn1Cc1ccccc1OC 95564751 OQCQLNGIEDESEO-UHFFFAOYSA-N 306.409 4.560 0 3 DJAF CC(C)c1c(Cl)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12 13680020 RHGZIHTWBWTZSK-UHFFFAOYSA-N 319.813 4.739 0 1 DJAF CC[C@@H](c1cc(-c2ccc(F)c(F)c2)cs1)n1ccnc1 29131303 LHQBOBSDAYQVIZ-HNNXBMFYSA-N 304.365 4.889 0 1 DJAF c1ccc(C(c2ccccc2)(c2ccccc2)c2ncc[nH]2)cc1 34227509 AGUNPFIFLDXKPR-UHFFFAOYSA-N 310.400 4.792 0 1 DJAF S=C(NCCc1ccccc1)c1ccc(Cl)c(Cl)c1 98085607 LIMVBGBQPQPSDG-UHFFFAOYSA-N 310.249 4.501 0 1 DJAF O=C(O)c1c[nH]c2c(C3CCCCC3)c(-c3ccccc3)nc-2c1 101058013 BUGGIIZKWKQFAM-UHFFFAOYSA-N 320.392 4.927 0 1 DJAF COc1cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2cc1C 587087059 HGGPLCZWKQADJG-UHFFFAOYSA-N 311.772 4.682 0 1 DJAF Cc1cc(Br)c(-c2nc3cccc(C)c3[nH]2)cc1F 587137966 UXEGSGHACNYOTG-UHFFFAOYSA-N 319.177 4.748 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587161902 SPCQKIFABKATEC-ZJUUUORDSA-N 322.170 4.675 0 1 DJAF Oc1ccc(Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 587242478 MJYBHUCTJNMSOR-UHFFFAOYSA-N 301.349 4.679 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(C)o1)CC2=O 587482025 OCLKRPHJTJTBMO-IBGZPJMESA-N 314.381 4.517 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(CCc3c[nH]c4ccccc34)n1)O2 587877082 ZSVZMUHHJQJKLL-UHFFFAOYSA-N 319.339 4.519 0 1 DJAF O=[S@](Cc1ccsc1)C(c1ccccc1)c1ccccc1 1772617038 UJEYZCGGXJBRQQ-OAQYLSRUSA-N 312.459 4.786 0 1 DJAF CCC=CCC=CCC=CCCCCCC[C@@H](O)C(=O)OC 2356630162 DYFXKQIZAHPOSD-GOSISDBHSA-N 308.462 4.720 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4ccc(O)c(C)c4[C@@H]3CC[C@@]12C 2356790926 GEQWKABZOZMNRS-YKGACUOXSA-N 312.453 4.762 0 1 DJAF COc1ccccc1Cc1c(-c2ccco2)nc2ccc(C)cn12 72138583 BVSVFQSFTQQLEP-UHFFFAOYSA-N 318.376 4.502 0 3 DJAF COc1ccc2[nH]c(C(=O)c3cc4ccccc4s3)cc2c1 24260 PQWWKEIRUGKODQ-UHFFFAOYSA-N 307.374 4.622 0 1 DJAF Cc1cccc(CNc2cc(-c3ccccc3Cl)ncn2)c1 4266830 SKEPAELLYZFLDB-UHFFFAOYSA-N 309.800 4.718 0 1 DJAF Cc1ccc(O)c([C@@H](CCN2C[C@H]3C[C@H]3[C@H]2C)c2ccccc2)c1 13975691 UKYRHFCTPDJDMB-LMCOJAPRSA-N 321.464 4.563 0 1 DJAF CC1=C2CC/C(C)=C\CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1=O 15154473 CGAKBBMRMLAYMY-SYXPENACSA-N 316.441 4.633 0 1 DJAF CSc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1 29135712 LVKVLGHGXGMKDS-UHFFFAOYSA-N 323.417 4.879 0 1 DJAF COc1ccccc1Cc1cc2c(C(C)C)ccc(C)c2oc1=O 40894502 LETCVVHTUNUZFS-UHFFFAOYSA-N 322.404 4.824 0 1 DJAF CC[C@]1(C(=O)N[C@@H](C)C2CCCCCC2)[C@@H](C)C1(Cl)Cl 103294010 PWMYNWKXMOJQAE-YWPYICTPSA-N 320.304 4.682 0 1 DJAF CC/C=C/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817589 CUBQAFVGKNLBFT-XHUUUBDUSA-N 324.237 4.686 0 1 DJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(Cl)cc2[nH]1 587928940 FCPNXUSKYIYYEH-ACJLOTCBSA-N 312.800 4.670 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(CCOC)c1ccccc1 963256455 CGCNRCWVHSJYRZ-GCJKJVERSA-N 323.480 4.623 0 1 DJAF Cc1ccc2c3c1N(CC31CC1)[C@@]2(C)[C@@H](C)Oc1ccccc1 963727470 DDFJLGDBJLEEEY-QRWLVFNGSA-N 305.421 4.543 0 1 DJAF Cc1ccc(-c2nnc(Cc3ccc(C(C)(C)C)cc3)o2)cc1 1252600610 GMMDLOVGUGDHCV-UHFFFAOYSA-N 306.409 4.933 0 1 DJAF Cc1cc(-c2cnc3ccn(Cc4ccccn4)c3c2)ccc1F 1857591987 QMNIVESMZXTVLD-UHFFFAOYSA-N 317.367 4.594 0 1 DJAF CC1=CCC[C@@]2(C)CC[C@@](C(C)C)(C=CC(CO)=CCC1)O2 2356319885 OXNPRANHUUYMNJ-VQTJNVASSA-N 304.474 4.946 0 1 DJAF CC1=CC[C@]2(C)CC[C@H]([C@@](C)(O)CC=CC(C)(C)O)[C@H]2CC1 2356762795 VBDZHBHIMYSJBO-BWPNAZKDSA-N 306.490 4.617 0 1 DJAF Oc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1 13560444 LVCCXJOSNNQODU-UHFFFAOYSA-N 316.360 4.652 0 1 DJAF in-vivo CC(C)Oc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586885755 WJUZQDONRXVFTH-AQXBJYLJSA-N 310.441 4.818 0 1 DJAF Oc1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c(Cl)c1 587053631 HEVUGDGIMIKNPD-UHFFFAOYSA-N 312.678 4.608 0 1 DJAF Cc1c(F)ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12 587073086 FJDLAZWCXRBRGA-UHFFFAOYSA-N 314.791 4.938 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1F 587153356 YWIXGZUIKLQGRB-LSDHHAIUSA-N 324.374 4.991 0 1 DJAF Cc1cc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2cc1Cl 587168932 OCSGENAFBREUGL-SNVBAGLBSA-N 304.752 4.804 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)NCc3ccccc3)c2c1 587642864 PHZPQMCYELNQEI-CQSZACIVSA-N 320.436 4.920 0 1 DJAF Cc1cc2cc[n+](Cc3ccccc3)c3c2c(n1)-c1ccccc1-3 1772633981 FTLHKJJVYZRGRS-UHFFFAOYSA-N 309.392 4.526 0 1 DJAF CO[C@@H]1COc2c(O)c3c(c4ccc(C)c1c24)CCCC3(C)C 2356494742 PQOYLMLWOHGIOA-CQSZACIVSA-N 312.409 4.548 0 1 DJAF CC(C)(C)c1ncccc1OC(=O)C12CC3CC(CC(C3)C1)C2 4409925 MMLLOUYPTFKQQM-UHFFFAOYSA-N 313.441 4.501 0 1 DJAF CC(C)=CCOc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 13328792 MGGDNAFTNJHURM-UHFFFAOYSA-N 322.360 4.511 0 1 DJAF biogenic Cc1ccc2oc(-c3cccc(C(F)(F)F)c3)cc(=O)c2c1 13491214 XILVCYXMSFSORG-UHFFFAOYSA-N 304.267 4.787 0 1 DJAF C/C1=C\C=C(\C(C)C)[C@H](O)[C@@H](O)/C(C)=C/CC/C(C)=C/CC1 13884424 LBNWKNLAXODPTN-MXPKBHRGSA-N 304.474 4.704 0 1 DJAF CCN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1 17423691 HBAWNHAMKZYTSD-JXMROGBWSA-N 303.365 4.913 0 1 DJAF NCCCCCCCCNc1ccnc2cc(Cl)ccc12 39133157 PJJBBZJQBLRRKX-UHFFFAOYSA-N 305.853 4.599 0 1 DJAF NC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1 66100520 AUOZLNRXVPELRP-XHDPSFHLSA-N 306.236 4.646 0 1 DJAF CCCC[C@@H](CC)CNCc1coc(-c2cccc(F)c2)n1 72183768 SEANPAYYHPFUBZ-CQSZACIVSA-N 304.409 4.787 0 1 DJAF Fc1cc(F)cc(-c2cc(N[C@@H]3CCc4ccccc43)ncn2)c1 82162007 XXUILZGBOFXZDR-QGZVFWFLSA-N 323.346 4.521 0 1 DJAF CC1=CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCO 142935482 PGWAWNXIWSYNAG-ATCHWDNASA-N 308.506 4.555 0 1 DJAF CCC[C@H](C)NC(=O)/C=C\c1ccccc1-c1cccc(OC)c1 206814245 ZFBIOBGMVFHHNV-FIPLFPIMSA-N 323.436 4.680 0 1 DJAF C/C1=C\[C@@H](O)C/C(C)=C/C[C@H]2CC[C@@](C)(O)[C@H](CC1)C2(C)C 238746049 ZFZJGHUIXOHECQ-CBAGNANHSA-N 306.490 4.617 0 1 DJAF C[C@]12C[C@@H]3CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]34C[C@H]1[C@H]2C4 238771404 MWAMRLIQNGNHLA-DZCDCVRZSA-N 302.458 4.730 0 1 DJAF Fc1cnc2[nH]c([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2c1 587051523 SYZAZCJXJCKZOU-BDAKNGLRSA-N 322.170 4.675 0 1 DJAF CCC(C)(C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817226 ALTBKHZSFPESCL-YMTOWFKASA-N 314.242 4.600 0 1 DJAF COc1cc(C)ccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587926302 WRTZXKZNDRQCDA-UHFFFAOYSA-N 307.180 4.854 0 1 DJAF CCCCc1c(-c2ccc(C)cc2)nc(=N)[nH]c1-c1ccccc1 1857765010 QVHSZSPHASZVSC-UHFFFAOYSA-N 317.436 4.874 0 1 DJAF CCCCCC=CCC=CCC=CC[C@@H](O)[C@H]1CCCC(=O)O1 2356483236 FVXUUVSFGPLNBJ-RTBURBONSA-N 320.473 4.862 0 1 DJAF CCOC(=O)c1ccc(NCCCc2ccc(Cl)cc2)cc1 29204050 DEKLNEJTQWIVAB-UHFFFAOYSA-N 317.816 4.561 0 1 DJAF CCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 72111485 GBOXZBBKOZMOMB-UHFFFAOYSA-N 319.472 4.994 0 1 DJAF C[C@@H](c1ccccc1)N1CCC2(CC1)O[C@H](C)c1ccccc12 73224292 OGVMKMWWCQCBBY-DLBZAZTESA-N 307.437 4.830 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cc(F)cc(F)c4[nH]3)cs2)o1 587017784 ZGUPPUXOHBGYPD-UHFFFAOYSA-N 317.320 4.533 0 1 DJAF CCc1cc(OCc2nc3c(C)ccc(C)c3[nH]2)ccc1Cl 587052516 DDLYEFJBQGXSOR-UHFFFAOYSA-N 314.816 4.975 0 1 DJAF CCC[C@@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814956 XCNOZQSQCZSRSX-ZUZCIYMTSA-N 314.242 4.528 0 1 DJAF CC(C)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1 13834939 NLRAJJSFXGCYGO-UHFFFAOYSA-N 320.440 4.739 0 1 DJAF S=c1oc2ccc(Cl)cc2n1[C@H]1OCCc2ccccc21 25979730 IBCDBQZVPBMLFX-HNNXBMFYSA-N 317.797 4.737 0 1 DJAF CN(C)CCS[C@@H]1Cc2ccccc2Oc2ccc(F)cc21 27556190 INRVONRQWAHNCU-GOSISDBHSA-N 317.429 4.510 0 1 DJAF COc1cccc2[nH]cc(CCCCCCCCCCO)c12 28638441 DGNULYWDDHGEDQ-UHFFFAOYSA-N 303.446 4.832 0 1 DJAF CN[C@@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 29319832 LUOOAAZGJZAWFG-WMLDXEAASA-N 305.343 4.892 0 1 DJAF CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccccc2)C1 29340333 OYEKUFKQGCYWCG-IBGZPJMESA-N 309.453 4.779 0 1 DJAF CCCCCNCc1coc(-c2ccc(CCCC)cc2)n1 72183303 NDWPRAJARJCDQN-UHFFFAOYSA-N 300.446 4.964 0 1 DJAF CC[C@@H](C)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992285 UYGFFYOJIHLFLD-GFCCVEGCSA-N 317.388 4.740 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](C3CC3)C1)CC2=O 587478317 FPSCHEHDWUQSCJ-JLTOFOAXSA-N 314.425 4.649 0 1 DJAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCc1ccoc1 2356640934 WOWBZVWYOQOVBM-MLYOOKFZSA-N 302.458 4.982 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@@H]1[C@@](C)(CO)CCC[C@@]21C 8681239 NFEAIVZJRVEKFD-RLLQIKCJSA-N 302.458 4.518 0 3 DJAF biogenic,in-vitro CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O 13470385 NGPIXWGYSVKHML-UHFFFAOYSA-N 318.420 4.768 0 1 DJAF CC(C)(C)c1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1 13744735 KHLXYBLOYVEAQM-UHFFFAOYSA-N 320.436 4.624 0 1 DJAF CCCCCCc1ccccc1N1C(=O)c2ccccc2C1=O 28898280 USXHUJLIZBGCGH-UHFFFAOYSA-N 307.393 4.610 0 1 DJAF in-vivo CN(C)CCCCOc1ccccc1Sc1ccccc1 29249198 MPTIXZDKASPALQ-UHFFFAOYSA-N 301.455 4.558 0 1 DJAF CSc1cccc(N=c2[nH]c(-c3cccc(F)c3)cs2)c1 473088695 PNIUCYZGMCRHRV-UHFFFAOYSA-N 316.426 4.837 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3c(C(=O)O)cccc3[nH]2)cc1 586882249 XQQDJUZQCAXDFG-UHFFFAOYSA-N 308.381 4.616 0 1 DJAF Cc1ccc(-c2nc(-c3nc4ccc(O)cc4[nH]3)c(C)s2)cc1 587013296 SJNRDOSQBITCJS-UHFFFAOYSA-N 321.405 4.676 0 1 DJAF Cc1c(F)ccc2nc(-c3ccc(Br)cc3F)[nH]c12 587143026 SRGWKBYJHCCFNA-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF Cc1cc(C)c2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc2c1 587242256 QGHJIHKZJFEJKE-UHFFFAOYSA-N 321.424 4.831 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cscc1Cl)CC2=O 587495578 PBRDKXDMDTZNFP-OAHLLOKOSA-N 322.813 4.766 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCc1sccc12 963226871 IEKKIYSDAZAJQU-FOIQADDNSA-N 311.494 4.985 0 1 DJAF C=CC(=C=C(C)C)[P@]1(=O)O[C@H](c2ccccc2)[C@@H](C)N1C 4082388 YWOMHXTZWJXYGH-FNXXIHLHSA-N 303.342 4.906 0 1 DJAF biogenic COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1C2 13809559 WOUIJACXIRZSFY-KOLCDFICSA-N 311.208 4.740 0 1 DJAF CCCN(CCc1ccccc1)[C@H]1CCc2c(cccc2OC)C1 39249748 FIVSMYOXPMQPKY-FQEVSTJZSA-N 323.480 4.507 0 1 DJAF CCN(Cc1coc(-c2ccccc2C)n1)c1cccc(C)c1 72183335 STTWMQRJOYIERE-UHFFFAOYSA-N 306.409 4.985 0 1 DJAF CCCCCNc1ncnc2c1nc(C(C)C)n2CCCCC 82196899 QOMICLPZYCOFKK-UHFFFAOYSA-N 317.481 4.742 0 1 DJAF Cc1c(-c2cccnc2)nc2cccc3c2c1-c1ccccc1C3=O 587106882 OCPKOQSDWQGCKU-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1C(C)=CCC[C@@H]1C)CC2=O 587481391 LLTXUWKAYWBNLR-AGRHKRQWSA-N 314.425 4.671 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cccc(C)c1)CC2=O 587491289 VVNLVRWARSCMLH-NRFANRHFSA-N 324.420 4.924 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccc(F)cc1 587624794 RQYIMKWZXAJIOV-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF Clc1cccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12 587949952 FNMBPKLYVAXXIQ-UHFFFAOYSA-N 316.832 4.702 0 1 DJAF Cc1nccc2[nH]c([C@H](C)Oc3ccc4ccccc4c3)nc12 587951866 UNYSACTYRJXVAC-ZDUSSCGKSA-N 303.365 4.560 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=CC(=O)O)CO 2356491890 RHULDSMZUNDRJY-RARDXLECSA-N 320.473 4.569 0 1 DJAF Clc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21 26990341 DLQOBAQDLJOBKS-UHFFFAOYSA-N 321.811 4.588 0 1 DJAF CCC(=O)OCCCCCCCCCCCOc1ccccn1 84687803 AHZVOBBDIWMAHX-UHFFFAOYSA-N 321.461 4.925 0 1 DJAF COc1ccc(CN2CC[C@@H]3C[C@@H]2c2cc(Cl)ccc23)cc1 102911094 ZIEZOPLNSZFWFY-AUUYWEPGSA-N 313.828 4.783 0 1 DJAF Oc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cn1 167043567 SWBZQWYETQILTM-UXBLZVDNSA-N 313.360 4.501 0 1 DJAF Cc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1C 587028377 UUJOUFBVXNRVAK-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF Cc1c(F)cc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1F 587133414 VYEHNWCCMAMDEG-UHFFFAOYSA-N 314.122 4.518 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cnc4ccccc4c3[nH]2)c1F 587149746 AOXHHLKOAVGGHO-STQMWFEESA-N 321.330 4.660 0 1 DJAF C[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587506212 RBACIMYDECQKPE-HXUWFJFHSA-N 310.368 4.585 0 1 DJAF CC1=CCC[C@H](C)[C@@H]1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587520916 BGIBFLQIIGCBSG-PNHOKKKMSA-N 310.437 4.892 0 1 DJAF CC(C)(C(=O)n1nc2cc1Oc1ccc(F)cc1-2)c1ccccc1 587873441 FOUBINJAVSRSPI-UHFFFAOYSA-N 322.339 4.413 0 1 DJAF Cc1ccc(-c2csc(Cc3nc4ccccc4[nH]3)n2)cc1C 587921346 WGIUKYPHQDLYQR-UHFFFAOYSA-N 319.433 4.894 0 1 DJAF CC(C)=CCCC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)[C@@H](O)C1 2356457945 FHCCVBIVOLVOIX-UFYCRDLUSA-N 306.490 4.928 0 1 DJAF CCCCN(CCCC)C(=O)C(C)(C(F)(F)F)C(F)(F)F 3189069 FBFXAFGPCRVQLV-UHFFFAOYSA-N 321.305 4.546 0 1 DJAF biogenic CCCCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 36294357 DINTXTDBANVGIA-CEWLAPEOSA-N 313.485 4.554 0 1 DJAF CN1CC[C@H](OC(c2ccccc2)c2ccccc2)CC1(C)C 40428952 XWDZEPBTRUYMDW-IBGZPJMESA-N 309.453 4.665 0 1 DJAF CCC(CC)OC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 45195176 LUPGDJUCOVTQOI-HNNXBMFYSA-N 324.420 4.753 0 1 DJAF Fc1cc(Cl)cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586884828 JGCUCSZKNCQZKN-UGSOOPFHSA-N 312.775 4.727 0 1 DJAF CC(C)Oc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587160937 IPBRXYURUWFPDT-CVEARBPZSA-N 310.372 4.760 0 1 DJAF O[C@@H](Cc1ccccc1)c1nc(-c2ccc3ccccc3c2)c[nH]1 61904282 NSNNMZQOGHURPA-FQEVSTJZSA-N 314.388 4.506 0 3 DJAF CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(OC)ccc21 13835646 OZSHWFDWFBFCDU-SUMWQHHRSA-N 322.235 4.798 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1CC2 14442342 WKKMTHCZFRDRBV-XLIONFOSSA-N 300.442 4.725 0 1 DJAF biogenic c1ccc(CCCN2[C@H]3CC[C@@H]2c2c([nH]c4ccccc24)C3)cc1 27108985 YUKBVZQFSKIXRG-LAUBAEHRSA-N 316.448 4.862 0 1 DJAF Cc1ccccc1[C@H](O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 100834296 ZYPPUARTBAUFPJ-XAPVIXHLSA-N 321.464 4.726 0 1 DJAF O=C(c1cccc(Cl)c1)[C@@H](c1ccccc1)c1ccccn1 169333170 ZXUYWTHBPYNLPR-SFHVURJKSA-N 307.780 4.750 0 1 DJAF [C-]#[N+]c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511346 PBRHMUMGOSLHGE-NRFANRHFSA-N 317.388 4.997 0 1 DJAF CCC(C)(C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817685 DPEXOOSDGOTUSF-YMTOWFKASA-N 314.242 4.600 0 1 DJAF C/C(=C\c1nc2cc(Br)cnc2[nH]1)C1CCCCC1 587967399 JJJAHJROLULTNH-JXMROGBWSA-N 320.234 4.704 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cc(C)c(C)o2)N1 962955443 SGIJUJPHADIYEW-VBKZILBWSA-N 308.425 4.566 0 1 DJAF O[C@@H](Cc1ccccc1)c1cc(-c2ccccc2)cc2[nH]ncc12 1857583168 XIXOVOQWDOBWEX-NRFANRHFSA-N 314.388 4.506 0 1 DJAF CCN(CC)CC1=C(Cl)c2cc(Cl)ccc2SC1 1857765730 CMFMQEDWPYXJGP-UHFFFAOYSA-N 302.270 4.737 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@H]12 2356595269 AAZCYGRPIATBDB-SMOSDQRPSA-N 304.474 4.517 0 1 DJAF CCCCCC[C@@H]1C2=C3[C@H](CC[C@H]3NC(=N)N2)C[C@@H]1CCC 2356798521 SPWPLKJMXBTILA-XUWVNRHRSA-N 303.494 4.553 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 13298252 AURFZBICLPNKBZ-JEJVXMLFSA-N 318.501 4.595 0 1 DJAF CCN1CCc2c(sc3ccccc23)[C@H](c2ccccc2)C1 13781858 QSIVEZLJXIOJFH-SFHVURJKSA-N 307.462 4.911 0 1 DJAF COc1ccc(OC)c(CCNc2cccc3ccccc23)c1 26742430 KQONVZVQRXITKA-UHFFFAOYSA-N 307.393 4.512 0 1 DJAF CC(/C=C/C=C(\C)COc1cc(C)cc(C)c1C)=C\C(=O)O 29559815 CAAYHNFWDVSNMH-ZBFYLJCLSA-N 300.398 4.524 0 1 DJAF CCc1ccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)cc1 33493444 ZFAYRZVLWBYPJE-UHFFFAOYSA-N 309.438 4.959 0 1 DJAF COC(=O)c1c(-c2ccccc2)c(C)nc2ccc(Cl)cc12 72108600 AQKWWWQEGJMHRF-UHFFFAOYSA-N 311.768 4.650 0 1 DJAF CCc1nccn1[C@H](c1ccccc1)c1cc2ccccc2o1 95590405 GFCARFXQSCOCLG-HXUWFJFHSA-N 302.377 4.829 0 1 DJAF CCCOc1ccc(-c2nc(OCCC)c3ccccc3n2)cc1 95771650 IAIZSMJLLISRIF-UHFFFAOYSA-N 322.408 4.874 0 1 DJAF CC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 118935062 PNAVREZHFIPZLN-VQGLPFKNSA-N 318.501 4.739 0 1 DJAF CSc1ccc(-c2csc([C@H](C)Cn3cccn3)n2)cc1 587924900 MPDCHEJADIYOPH-GFCCVEGCSA-N 315.467 4.532 0 1 DJAF C/C(=C\C(=O)O)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]21 653762843 VDTYGZQTXPZLNA-NXLIMIMUSA-N 320.473 4.569 0 1 DJAF Cc1cccc([C@@]2(C(C)(C)C)NCCc3cc(C)c(F)cc32)c1 962146531 OLHAEBZKZGSWRS-OAQYLSRUSA-N 311.444 4.878 0 1 DJAF CC1(C)C=Cc2c(ccc3cc(-c4ccc(O)cc4O)oc23)O1 1772613428 UGUIWCHMSBSERW-UHFFFAOYSA-N 308.333 4.695 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@H]3OC(=O)C=C3CC[C@@H]12 2356636663 PUNKHEBEHDZNSB-XUMMFJMYSA-N 318.457 4.607 0 1 DJAF CC(=O)[C@@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C 5015187 JWAHBTQSSMYISL-NCYKPQTJSA-N 312.453 4.788 0 1 DJAF CC[C@@]12CCCN(C(C)=O)c3ccccc3-c3ccn(c31)CCC2 26271700 KMDNKIQLWGUSAY-OAQYLSRUSA-N 322.452 4.743 0 1 DJAF CC[C@]1(c2cccc(Cl)c2)ON=C(c2ccccc2Cl)O1 40423879 IRKCXFVYAVDYIC-MRXNPFEDSA-N 322.191 4.965 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 299849519 AURFZBICLPNKBZ-YVFDZHEOSA-N 318.501 4.595 0 1 DJAF CC(C)(C)c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1 587031423 GRIFWJXTOHDLNN-UHFFFAOYSA-N 312.438 4.662 0 1 DJAF CCC[C@]1(c2ccc(C)s2)CC(=O)c2cc(C)cc(N)c2O1 587408286 ALTNPOQYTCKJPO-GOSISDBHSA-N 315.438 4.608 0 1 DJAF CC[C@]1(c2ccc(Cl)s2)CC(=O)c2cc(C)cc(N)c2O1 587408740 DDTWEJXGWKRJRH-MRXNPFEDSA-N 321.829 4.563 0 1 DJAF CCOc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524358 MZDXETBPMOPKQE-HXUWFJFHSA-N 322.404 4.671 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1Cc1ccc(OC(F)F)cc1 587633370 AHHIKCPCQFNZAO-UHFFFAOYSA-N 305.299 4.808 0 1 DJAF CC1=CCC[C@](C)(O)[C@H]2C[C@@H](C=C(C(C)C)CC1)[C@@](C)(O)C2 2356420682 KCJQGLUFFPAFEG-FYQPLNBISA-N 306.490 4.617 0 1 DJAF CC1=CC=C([C@](C)(O)CO)CCC(C)=CCCC(C)=CCC1 2356434123 GKYDYWFOGKJNCR-HXUWFJFHSA-N 304.474 4.849 0 1 DJAF CC1=CCCC(C)=CC=C(C(C)C)[C@@H](O)C[C@](C)(O)C=CC1 2356523725 CARDWPJQSUSFMN-VQTJNVASSA-N 304.474 4.704 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CCC4=CC(=O)O[C@H]4O[C@@]3(C)CC[C@H]12 2356636661 PUNKHEBEHDZNSB-HGAKGQHFSA-N 318.457 4.607 0 1 DJAF C[C@@H](C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 13672485 PAQRNRXJRSCEOL-SECBINFHSA-N 312.262 4.700 0 1 DJAF CCCCNCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O 26821890 YHKKOXXZDMPSDM-ZWKOTPCHSA-N 311.510 4.998 0 1 DJAF CC(C)CC[C@H]1CC[C@H](C)C[C@H]1N(C)c1ncnc2[nH]ccc12 66259707 ISWXOIDKKZRONJ-YQQAZPJKSA-N 314.477 4.635 0 1 DJAF CCCCC/C=C/c1c(O)cc(CC=C(C)C)c2c1C[C@H](O)O2 72106127 GWSQXMVDKLYNRT-CSHXORCISA-N 316.441 4.748 0 1 DJAF C[C@H]1CCCN1CCc1ccc2nc(-c3cccs3)ccc2c1 72182503 WCQVQORJCDHBCN-HNNXBMFYSA-N 322.477 4.990 0 1 DJAF C[C@@H]1CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC(=O)c1ccoc1 85668911 QGDOXPVWJJRMHR-AHNZJHFUSA-N 316.441 4.910 0 1 DJAF Fc1ccc(/C=C/c2nc3cc(Cl)cc(F)c3[nH]2)c(F)c1 587147914 CWOXVOLMMPSEOC-DUXPYHPUSA-N 308.690 4.804 0 1 DJAF CCCCc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587404329 DOJMLVXQQNKHDS-LJQANCHMSA-N 309.409 4.626 0 1 DJAF O=C1C[C@H](c2cc(Cl)co2)Oc2c1ccc1c2CCCC1 587501346 RWDMOUUYXPPLRY-MRXNPFEDSA-N 302.757 4.518 0 1 DJAF O=C1C[C@@]2(CC[C@@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587522553 FQFUKHRUIDWXDR-DENIHFKCSA-N 318.416 4.847 0 1 DJAF Cc1ccc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587527883 XMONPJSUXANVGI-HXUWFJFHSA-N 306.405 4.889 0 1 DJAF CCc1ccc(O)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587534636 WVSOWOIGRMSTBC-FQEVSTJZSA-N 322.404 4.540 0 1 DJAF COc1cc(C2(c3nc4ccc(C)c(C)c4[nH]3)CC2)ccc1C 587927022 MUECDWPIXLJPIP-UHFFFAOYSA-N 306.409 4.577 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccc2cc[nH]c2c1 963234358 VFFOQGANHHUMOW-YCRPNKLZSA-N 304.437 4.914 0 1 DJAF CC(C)=CCCC(C)=CCOc1ccc(C=CC(=O)O)cc1 2356418180 YVUIEZRRBFTENR-UHFFFAOYSA-N 300.398 4.856 0 1 DJAF CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3=O 24611445 LMLBXQAVRKJIKS-UHFFFAOYSA-N 311.331 4.784 0 1 DJAF Cn1ccc2c(-c3ccc(C(=O)O)cc3)cc3c(c21)[C@@H]1CC[C@@H]3C1 101842020 VXQAMJKHQALOKE-HUUCEWRRSA-N 317.388 4.908 0 1 DJAF COc1ccc([C@@H]2[C@H](c3ccc(C)cc3)C[C@H]3CC[C@H]2N3C)cc1 103015007 ZCJYSKHDYKCJTO-FVTFTPSCSA-N 321.464 4.738 0 1 DJAF C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]21CO1)CC(=O)O 238783372 PUHARPBFZXPUIA-NUBKVZTMSA-N 322.489 4.889 0 1 DJAF c1cnc2ccc3nc([C@@H]4SCCc5sccc54)[nH]c3c2c1 587037372 UQPIYRWDRUMKBJ-MRXNPFEDSA-N 323.446 4.551 0 1 DJAF Cc1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1C 587080774 PQCPZZDTLZOZRJ-UHFFFAOYSA-N 309.800 4.836 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc2cccc3c2c1CC3 587211149 CSIDOLYQXPGTNU-UHFFFAOYSA-N 310.400 4.889 0 1 DJAF Cc1ccccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522507 IJZJGWLLRLVODU-NRFANRHFSA-N 306.405 4.754 0 1 DJAF Cc1cc(Cl)cc2c(-c3cccc(F)c3)c(C(=O)O)[nH]c12 587624940 XHJXWYNMOZNVQO-UHFFFAOYSA-N 303.720 4.634 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3ccccc3C(F)(F)F)n1)O2 587874333 VNURZAVNORSRKN-UHFFFAOYSA-N 320.245 4.803 0 1 DJAF Cc1cccc(Cc2nc(-c3cc(F)ccc3F)cs2)c1 587922177 KVPGLPCZLDMJDX-UHFFFAOYSA-N 301.361 4.988 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(Cl)ncc1F 963233306 TTXDYWAPQGIQLO-KPZWWZAWSA-N 318.823 4.620 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)Cc1ccc(C)cn1 963235689 XFYLXULMYNHRRJ-UWJYYQICSA-N 308.469 4.505 0 1 DJAF CC(C)c1ccccc1[C@@H]1c2cc(O)c(Cl)cc2CCN1C 13675826 YKSZTOOFMJJXIM-LJQANCHMSA-N 315.844 4.746 0 1 DJAF Fc1ccc2c([C@H]3CNCC[C@H]3F)c(C3CCCCC3)[nH]c2c1 29347577 JQDBXOHJKFSLAO-JKSUJKDBSA-N 318.411 4.770 0 1 DJAF O=C1OC2(CCC(Cc3ccccc3)CC2)Cc2ccccc21 29565096 QWXOIIKCXMYMSF-UHFFFAOYSA-N 306.405 4.571 0 1 DJAF Cc1c(COc2cccc(Cl)c2)cccc1C1CCNCC1 40939805 UYHWYOZDMSEWHQ-UHFFFAOYSA-N 315.844 4.694 0 1 DJAF COc1cc(-c2ccc3c(-c4ccccc4)n[nH]c3c2)ccc1O 167060891 WHQIZPQKHIIGAE-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF Cc1c(Cl)ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586888807 YPTGRLSRPFBZBW-KUHUBIRLSA-N 308.812 4.896 0 1 DJAF Oc1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051568 UDDGQDFLCLSUTI-UWVGGRQHSA-N 319.191 4.846 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1 587142841 NHNJQNAMAQXXBJ-UHFFFAOYSA-N 300.402 4.955 0 1 DJAF Fc1ccc(-c2cc3c4c(cccc4n2)CC3)c(N2CCCC2)c1 587214408 ZEGBVPQWLWZBHF-UHFFFAOYSA-N 318.395 4.740 0 1 DJAF CCCCCC[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444346 CYOVPLSNGJKMQT-BEFAXECRSA-N 302.414 4.562 0 1 DJAF [C-]#[N+]c1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587472528 JGRKIMKJRODBTG-HXUWFJFHSA-N 321.376 4.776 0 1 DJAF O=C1C[C@H](c2cccc3cc[nH]c23)Oc2c1ccc1c2CCCC1 587526212 QFHJPKMYCXAHSA-LJQANCHMSA-N 317.388 4.753 0 1 DJAF CCC(CC)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821979 ZAJQKVYWFLZISI-BJOHPYRUSA-N 314.242 4.600 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2[C@@](C)(CO)CCC[C@]12C 2356631835 QBPIYFGMPLYNKM-HNBVOPMISA-N 320.473 4.569 0 1 DJAF Nc1ccccc1Nc1ccc(C(=O)c2ccccc2)c(Cl)c1 13531295 ITHPNVNBELRBSK-UHFFFAOYSA-N 322.795 4.897 0 1 DJAF COc1ccccc1O[P@@](C)(=O)Nc1ccc(C)c(C)c1 101828306 UTFRWIOXBKGCTM-OAQYLSRUSA-N 305.314 4.626 0 1 DJAF CC[C@H](Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O 163525941 OQGQYOUCVSVKMR-AWEZNQCLSA-N 324.486 4.943 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2cc(F)cc(F)c2[nH]1 586895999 FWGWLVXODKDFLC-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Fc1cccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12 587074103 PWVBYZQERPSYGZ-UHFFFAOYSA-N 300.764 4.825 0 1 DJAF CCCc1c(C(C)=O)nc2cccc3c2c1-c1ccccc1C3=O 587205721 DQNROIBEWWVGAE-UHFFFAOYSA-N 315.372 4.601 0 1 DJAF CC[C@]1(c2ccc(Cl)cc2)CC(=O)c2cc(C)cc(N)c2O1 587377099 GZCDYHKSPUEAQD-GOSISDBHSA-N 315.800 4.501 0 1 DJAF O=C1C[C@@]2(CCC[C@H](C3CC3)C2)Oc2c1ccc1c2CCCC1 587522133 FELVFLZQJCMDPD-KKSFZXQISA-N 310.437 4.870 0 1 DJAF CCCOc1cccc(Cc2nc3ccc(C(C)(C)C)nc3[nH]2)c1 587777519 ADKMJCDWIAVLEA-UHFFFAOYSA-N 323.440 4.635 0 1 DJAF CCOC(OCC)c1nc(-c2ccc(SC)cc2)cs1 587925157 PFUVTISUCXEYRZ-UHFFFAOYSA-N 309.456 4.604 0 1 DJAF FC(F)(F)c1cccc(-c2ccc(Oc3ccccc3)nn2)c1 1857568545 AIFNHCDFNRWOFT-UHFFFAOYSA-N 316.282 4.955 0 1 DJAF Clc1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1 1857604876 FHNAGNBGXZEYIT-UHFFFAOYSA-N 305.768 4.717 0 1 DJAF CCCCC[C@@H](CCCCc1ccc(O)c(OC)c1)OC(C)=O 2356545826 PRDMIHPNLYATSW-KRWDZBQOSA-N 322.445 4.626 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 13467411 XMRPGKVKISIQBV-USNPJKINSA-N 316.485 4.803 0 1 DJAF CCc1cccc(NC(=N)N(C)c2cccc3ccccc23)c1 13733822 URXFXHNYKWZNAM-UHFFFAOYSA-N 303.409 4.885 0 1 DJAF CC(C)[C@H]1SC(Nc2ccc(C3CCCCC3)cc2)=NC1=O 28826737 KCPXXPAUXJLANH-MRXNPFEDSA-N 316.470 4.800 0 1 DJAF Cc1ccc([C@H](C)c2c(CCN(C)C)sc3ccccc23)cn1 38237636 BVRYNXDISKCAFZ-HNNXBMFYSA-N 324.493 4.861 0 1 DJAF Cc1cc2c(s1)CN(C)C[C@@H]2c1c(Cl)cccc1Cl 40466968 YVHAJKZTWQGJIP-NSHDSACASA-N 312.265 4.941 0 1 DJAF O=c1oc(OCCC2CCCCC2)c(Cl)c2ccccc12 40954787 KPFPKMOBHXDCNE-UHFFFAOYSA-N 306.789 4.796 0 1 DJAF Cc1ccnc2[nH]c(Cc3ccc(-c4ccccc4)c(F)c3)nc12 587144858 DPDQVWJHIVIJLE-UHFFFAOYSA-N 317.367 4.663 0 1 DJAF Fc1ccc(/C=C\c2nc3ccc4c(c3[nH]2)CCCC4)c(F)c1 587148965 BXVGHSMQFIHJEZ-YFHOEESVSA-N 310.347 4.890 0 1 DJAF Cc1cc(Cl)cc2c(-c3cnccn3)c(C(F)(F)F)[nH]c12 587624605 PAFBLADUPZTYEH-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF Cc1ccc(-c2csc(/C=C(/N)c3ccccc3)n2)cc1C 587920848 NSLJNAQVWRBEHE-GZTJUZNOSA-N 306.434 4.884 0 1 DJAF COc1cc(-c2ccc(O)cc2)c(O)c2oc3ccccc3c12 1857644406 ZJWAJELHRZDOMM-UHFFFAOYSA-N 306.317 4.673 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 256518068 ZQTJQOPWOKKYDC-DRYFRRCTSA-N 314.469 4.579 0 3 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2C[C@H](O)c1ccoc1 85697401 DUMVREHZTJJZCX-VBYALHQYSA-N 320.473 4.697 0 1 DJAF Oc1ccc(-c2ccsc2-c2ccc(O)cc2F)c(F)c1 95587727 KKTKAMKVBQSPOV-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF in-vitro CC1=C2CC/C(C)=C/CC[C@@H](C)C(=O)CC/C(C)=C/[C@H]2OC1=O 140430308 HKOGWSMBRHOKTR-NPLBAIOJSA-N 316.441 4.680 0 1 DJAF Cc1ccnc2[nH]c(-c3cccc(-c4ccccc4F)c3)nc12 587152679 COIWIGAKRLQDPY-UHFFFAOYSA-N 303.340 4.739 0 1 DJAF Fc1ccc(-c2ccsc2-c2nc3ncc(F)cc3[nH]2)cc1 587163770 KRINPAJDEPZYEO-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF Cc1ccc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c2c1 587171877 UKJPIOACXDSBMD-GFCCVEGCSA-N 300.402 4.906 0 1 DJAF COc1cccc([C@H]2CCCc3c2nc2cccc4c2c3CC4)c1 587214219 OMKZRQHOESBBLC-QGZVFWFLSA-N 315.416 4.810 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC(C)(C)C)(C1CC1)CC2=O 587478042 APZCLVBDJCNAIY-HXUWFJFHSA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(C1C(C)(C)C1(C)C)CC2=O 587491327 WQKZMHAEZJSELA-HXUWFJFHSA-N 316.441 4.751 0 1 DJAF O=C1C[C@H](c2ccc(Cl)o2)Oc2c1ccc1c2CCCC1 587500986 QOFODVYWDFFHAC-OAHLLOKOSA-N 302.757 4.518 0 1 DJAF CCc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587531887 NFJOUSCXXDZHOP-KRWDZBQOSA-N 312.434 4.896 0 1 DJAF CCOC(=O)c1c(-c2ccccc2Cl)[nH]c2cc(F)ccc12 587632341 AGIJHUWYWBMMHO-UHFFFAOYSA-N 317.747 4.804 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 2356405763 DBYRRXHVPLYICE-IHPCNDPISA-N 316.441 4.611 0 1 DJAF CC(C=CC1=C(C)C[C@H](O)CC1(C)C)=CCCC(C)=CCO 2356786633 BAEQIASUBUPKFW-SFHVURJKSA-N 304.474 4.705 0 1 DJAF CNCC[C@H](Oc1cccc2ccccc12)c1ccc(OC)cc1 13588083 CRAGVFOTRKKIFB-FQEVSTJZSA-N 321.420 4.578 0 1 DJAF Oc1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1 28564865 ZRHZEPFBMCFVEY-UHFFFAOYSA-N 305.255 4.733 0 1 DJAF CC1(C)C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 38156253 IFQGCFSQXXEGDT-JTQFEIGLSA-N 314.469 4.724 0 1 DJAF Oc1ccc(-c2csc(-c3ccc(O)cc3F)c2)c(F)c1 95588940 CFMSGFDIIDYVAI-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@@H](C)C(=O)[C@@H]2C)cc1 169299817 ORKDRKWSOGIHNW-YKCBXCCJSA-N 307.437 4.530 0 1 DJAF Fc1ncc([C@@H]2C[C@@H]3N[C@@H]2c2ccccc23)cc1-c1ccccc1 169363943 CZYVZKBXPYWXIG-YSIASYRMSA-N 316.379 4.761 0 1 DJAF C/C1=C/CC[C@](C)(O)[C@H]2C[C@H](CC/C(C)=C/CC1)[C@@H](C)C(=O)O2 238789719 AAZGRQTWBUHIFO-VSHLXGRRSA-N 320.473 4.552 0 1 DJAF CCCCCCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1C 299846634 IIGOGKRTGJBGPS-XKGZKEIXSA-N 301.474 4.857 0 1 DJAF COc1cc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2cc1F 587034652 WWDJYVABNKFZSF-SECBINFHSA-N 316.401 4.564 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C1CCC3(CC1)CC3)CC2=O 587476698 AFFMWDWAGPHXBU-GOSISDBHSA-N 314.425 4.649 0 1 DJAF COc1cc(C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587524286 LJXFGIJQWFUFSK-HXUWFJFHSA-N 322.404 4.589 0 1 DJAF COC(=O)c1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12 587629324 KPFYCMLVBMHNSK-UHFFFAOYSA-N 321.710 4.553 0 1 DJAF COc1ccc([C@H]2c3cc4c(cc3C=C(C)[C@H]2C)OCO4)cc1 2356686079 RCDLIZSJGIZQHG-XCLFUZPHSA-N 308.377 4.609 0 1 DJAF Cc1cscc1-c1nc(NCC2CC2)nc2ccsc12 61903287 RSRLFYMXPYGQEX-UHFFFAOYSA-N 301.440 4.550 0 3 DJAF CCCCc1nc(N(C)Cc2ccccc2)c2sccc2n1 1546393 XTLFJQHSJDFVCH-UHFFFAOYSA-N 311.454 4.670 0 1 DJAF Cc1c(Cl)cccc1O[C@H](c1ccccc1)C1CCNCC1 13530948 ZBGZSYCCKZNBEE-LJQANCHMSA-N 315.844 4.768 0 1 DJAF CCc1ccc([C@@H]2NCc3c(Cl)cccc3-n3cccc32)cc1 13981040 GDKAOYRPXQCUQP-FQEVSTJZSA-N 322.839 4.886 0 1 DJAF O=C(O)/C=C(/CCc1ccc2ccccc2c1)c1ccccc1 43071203 CVLLXCXRSFOZMV-HKWRFOASSA-N 302.373 4.941 0 1 DJAF CCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(Cl)c1 103286524 YBPMVGOJGIJXKJ-HNNXBMFYSA-N 321.754 4.699 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 299849516 AURFZBICLPNKBZ-VNMDENKTSA-N 318.501 4.595 0 1 DJAF COc1cc(OC)c2[nH]c(-c3c(C)ccc4ccccc34)nc2c1 586884687 XFKXCXVBLPZTLE-UHFFFAOYSA-N 318.376 4.709 0 1 DJAF O=C1C[C@@H](c2ccc(F)cc2F)Oc2c1ccc1c2CCCC1 587508644 WQPYRESSDQQFMH-SFHVURJKSA-N 314.331 4.550 0 1 DJAF CC(C)(C)SC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530817 FBTSNWCTAYVKBL-IBGZPJMESA-N 318.482 4.821 0 1 DJAF COc1cc(C)ccc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587924702 BQSHLTLWZVZQJY-UHFFFAOYSA-N 306.287 4.566 0 1 DJAF C=Cc1cccc2c1N(C)Cc1cc(OCC)c(OCC)cc1-2 653718820 NSUVMNTXEHQYCT-UHFFFAOYSA-N 309.409 4.744 0 1 DJAF CC[C@H](C)[C@H]1CN=C(S)N1CCC12CC3CC(CC(C3)C1)C2 15952546 YDSSMLMHHCUHKK-USCDJENESA-N 320.546 4.609 0 3 DJAF CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccn1 27183173 UFZSXYOQWHOICY-UHFFFAOYSA-N 317.388 4.862 0 1 DJAF COc1ccc(C(c2ccccc2)(c2ccccc2)N(C)C)cc1 84690320 GBSKVROJXNNMFE-UHFFFAOYSA-N 317.432 4.549 0 1 DJAF O=C1C[C@@H](c2ccccc2)CC2=Nc3ccc(F)cc3S[C@H]12 169715476 WBMCFLMVFHLYNV-SGTLLEGYSA-N 311.381 4.519 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587160283 ABCVNASLQLFFNN-RYUDHWBXSA-N 320.289 4.992 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCC(C)=C(C)C1)CC2=O 587486302 XKPXLKWGPCIABO-KUHUBIRLSA-N 314.425 4.815 0 1 DJAF COc1cc2c(cc1O)[C@@]1(CC2)SCc2ccccc2S1 2356284236 SYAFZCKINXYMIS-KRWDZBQOSA-N 316.447 4.539 0 1 DJAF CCCCC[C@@H]1C=C[C@@H](CCCCC[C@@H](CO)C(=O)O)CC1 2356778615 ZMMAUSVHZLRLFG-KURKYZTESA-N 310.478 4.793 0 1 DJAF C[C@](O)(c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1 61895810 ZZZMTDBOVOBSDF-IBGZPJMESA-N 321.401 4.812 0 3 DJAF Cc1nc(-c2cccc(Nc3ncnc4ccccc34)c2)cs1 13490839 ZCEZJALGTMNIID-UHFFFAOYSA-N 318.405 4.805 0 1 DJAF Nc1sc2c(c1C(=O)c1ccc3ccccc3c1)CCCC2 13493373 VSELAVORFCBODG-UHFFFAOYSA-N 307.418 4.593 0 1 DJAF Cc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1 13684406 HYWIRHSWNFASLU-UHFFFAOYSA-N 312.376 4.509 0 1 DJAF O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)o1 28354140 FKFVIVTXKDACMG-UHFFFAOYSA-N 324.380 4.706 0 1 DJAF c1ccc(CCCN2CCC3=C(CCc4ccccc43)C2)cc1 28398179 KPFLEBLKPACTAX-UHFFFAOYSA-N 303.449 4.725 0 1 DJAF C=C(c1ccccc1OCc1ccc(CC)cc1)n1ccnc1 28766053 QEQBKXYTTRQMCF-UHFFFAOYSA-N 304.393 4.544 0 1 DJAF Cc1ccccc1[C@@H](Cc1ccc(Cl)cc1)Cn1ccnc1 33493858 VIPBWTDKVSVOJX-KRWDZBQOSA-N 310.828 4.871 0 1 DJAF OCc1ccc(-c2cncc(Nc3cccc(Cl)c3)c2)cc1 45321790 DHASBUQVETXFTK-UHFFFAOYSA-N 310.784 4.638 0 1 DJAF CCO[P@@]1(=O)OC(C2CC2)=C(Cl)c2ccc(Cl)cc21 49784220 ONRDQWHAQYOZKI-LJQANCHMSA-N 319.124 4.543 0 1 DJAF O=C1c2ccccc2-c2cc(C3CCCC3)nc3ccc(O)c1c23 586990699 FDPRUZPZGHWSPG-UHFFFAOYSA-N 315.372 4.809 0 1 DJAF CCC[C@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514834 KIVGFHLUYMYRJS-OAQYLSRUSA-N 321.420 4.621 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@H]2C1 2356463529 DDJITDJHDCLHOK-ROYATCLZSA-N 316.441 4.617 0 1 DJAF CCCCN1Cc2cc3c(cc2-c2cccc(CC)c21)OCO3 28641746 PBLPIBSIZNFMCH-UHFFFAOYSA-N 309.409 4.765 0 1 DJAF O=C1c2ccccc2/C(=C/c2ccc(O)cc2)c2sccc21 35080116 CKBOSMVIPIBYGF-BOPFTXTBSA-N 304.370 4.587 0 1 DJAF COc1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1 103225114 STKAGUZBSAFKTA-UHFFFAOYSA-N 300.361 4.906 0 1 DJAF COc1cc2nc(C)c(-c3ccc(F)cc3)c(O)c2cc1Cl 299821564 KVORHRRLNLRWMI-UHFFFAOYSA-N 317.747 4.717 0 1 DJAF FC(F)(F)c1ccc2c(c1)Cc1c-2nc2cccc3c2c1CC3 587210069 CYGQIAQPPWDTCP-UHFFFAOYSA-N 311.306 4.923 0 1 DJAF CC(=O)c1c(-c2cc(Cl)ccc2O)[nH]c2cccc(F)c12 587632882 LYVDIAFRKJTBNS-UHFFFAOYSA-N 303.720 4.536 0 1 DJAF COc1cccc([C@H](C)Cc2nc3cc(Cl)c(F)cc3[nH]2)c1 587931870 PADGKORLCMEOJM-SNVBAGLBSA-N 318.779 4.710 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2c(C)ccc(C)c2[nH]1 587934247 GKBQBLPQMQRXPG-UHFFFAOYSA-N 318.420 4.761 0 1 DJAF O=C(O)C[C@@H]1[C@@H]2C=CC=C[C@H]2[C@@H]1CC=CC=Cc1ccccc1 2356761464 JAGDNRCRBFUEMA-HAGHYFMRSA-N 306.405 4.725 0 1 DJAF Cc1ccccc1Nc1c(C(=O)C(C)C)cnc2c(O)cccc12 13742219 XKFHKBKNLDGITD-UHFFFAOYSA-N 320.392 4.831 0 1 DJAF Oc1cccc([C@@]23CCCN(CCc4ccccc4)[C@@H](CC2)C3)c1 29246948 NFAYGIAJXMVMNW-UNMCSNQZSA-N 321.464 4.521 0 1 DJAF CO/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 73198923 SDUYIOBNJUIMFO-GDNBJRDFSA-N 322.191 4.619 0 1 DJAF CCOc1ccc(-c2cc(NCC3CCCCC3)ncn2)cc1 82160445 YSSOKEKGZCEECX-UHFFFAOYSA-N 311.429 4.535 0 1 DJAF O=C1CCCc2c(-c3ccn[nH]3)sc(SC3CCCC3)c21 203898970 IKLWKQDOWPQPCE-UHFFFAOYSA-N 318.467 4.692 0 1 DJAF Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(O)c3)s2)c1 299838272 UGLYCJNFDOLJBC-UHFFFAOYSA-N 323.417 4.706 0 1 DJAF CCCOc1cccc(Cc2nc3ccc(SC)cc3[nH]2)c1 587777555 APQYIZMMDSSBIU-UHFFFAOYSA-N 312.438 4.664 0 1 DJAF COc1ccc2cc([C@@H](C)c3nc4ccc(C)nc4[nH]3)ccc2c1 587933919 ACTRYGYOVPVZBW-CYBMUJFWSA-N 317.392 4.580 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 3870174 ORNBQBCIOKFOEO-QSXYEBRMSA-N 316.485 4.515 0 1 DJAF N=C(N)c1ccc2cc(/C=C(\Cl)c3ccccc3)ccc2c1 42964550 ASCHEXJPJSWYSH-WQRHYEAKSA-N 306.796 4.861 0 1 DJAF C[C@H](NCc1coc(-c2ccco2)n1)c1cccc2ccccc12 72101320 ONNLBIUTYUGSNU-AWEZNQCLSA-N 318.376 4.939 0 1 DJAF CCCCC/C=C/c1c(O)cc(CC=C(C)C)c(O)c1CO 72110339 DLFLMSMGNSXYFJ-CMDGGOBGSA-N 304.430 4.692 0 1 DJAF CC(=O)OCCCCCCCCCCCCOc1ccccn1 84672491 DUMCCWNCVQBSKA-UHFFFAOYSA-N 321.461 4.925 0 1 DJAF Cc1c(O)cccc1OCCN(c1ccccc1)c1ccccc1 103290677 JBCPYDUVAHQLPM-UHFFFAOYSA-N 319.404 4.918 0 1 DJAF CCCc1cc(-c2nc(-c3ccc(C(=O)O)cc3)cs2)ccn1 299824318 BPZWDEPMIXJPMF-UHFFFAOYSA-N 324.405 4.523 0 1 DJAF CC(C)(C)C1=NN(c2cccc(F)c2)[C@H](c2ccc(O)cc2)C1 299832145 SBQMGFWTGXCEBS-KRWDZBQOSA-N 312.388 4.885 0 1 DJAF O=C(c1cccc(OC(F)(F)F)c1)c1coc2ccccc12 316874285 VISQOOGYQHWEFE-UHFFFAOYSA-N 306.239 4.562 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3ccc(Cl)nc3[nH]2)cc1 586898741 MWUFZFQCPVQTCX-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF C[C@H]1CCc2sc(-c3nc4c(F)c(F)ccc4[nH]3)cc2C1 587034350 SWVINKJLGHQLGF-QMMMGPOBSA-N 304.365 4.694 0 1 DJAF CC(C)C(=O)Nc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587212135 DVEXVISDLZKZSY-UHFFFAOYSA-N 316.404 4.595 0 1 DJAF Fc1cccc(Cc2nc(-c3cc(F)ccc3F)cs2)c1 587921556 FTFVTTFVRAAOPQ-UHFFFAOYSA-N 305.324 4.818 0 1 DJAF Clc1ccc2oc(SCCCN3CCCCCC3)nc2c1 1857549536 YPAWNJFHOVQACJ-UHFFFAOYSA-N 324.877 4.839 0 1 DJAF CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(F)cc23)CC1 13452421 ZFOGIHQMXAYDAX-UHFFFAOYSA-N 324.374 4.628 0 1 DJAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1C2 26747542 FAWYJKWTZBQTRU-AYIJCJCZSA-N 313.224 4.686 0 1 DJAF c1ccc(-c2[nH]c3ccccc3c2C2C[C@H]3CC[C@H](C2)N3)cc1 101234622 CSPMIMZHBXUYLQ-IAGOWNOFSA-N 302.421 4.833 0 1 DJAF Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2 238774203 UVHYLUJFQSYBEK-BOFPYLFWSA-N 302.414 4.747 0 1 DJAF O=C(NCCCCCn1ccc2ccccc21)Oc1ccccc1 473127086 AJEKGGDZKJRXMH-UHFFFAOYSA-N 322.408 4.600 0 1 DJAF COc1cccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c12 587099084 XBJVZRJZAHPSBQ-SNVBAGLBSA-N 320.314 4.742 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cc[nH]c1CC3 587106910 OTKWEXKIMJWBMH-UHFFFAOYSA-N 322.367 4.540 0 1 DJAF Cc1cc2c(cc1F)[C@@]1(CC[C@H](Cc3ccccc3)C1)NCC2 962087150 BNBGAXPTAVTAFE-UTKZUKDTSA-N 309.428 4.518 0 1 DJAF CC[C@@H](O)c1ccc(OCc2c(-c3ccccc3)noc2C)cc1 1857551074 VPLHKINVJVLJKG-LJQANCHMSA-N 323.392 4.672 0 1 DJAF CCc1ccc(OCCCCCCN2CCC(C)CC2)cc1 1857555312 YPZAIVRBDAFEOR-UHFFFAOYSA-N 303.490 4.920 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2C=C(C(C)C)CC1 2356396417 KIEHDNJPINPWIM-FUMNGEBKSA-N 306.490 4.617 0 1 DJAF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@@](C)(CO)CCC[C@]12C 2356559308 FRYRJVDSUKOBCX-VAMGGRTRSA-N 306.490 4.621 0 1 DJAF CCCC(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@@]21C 2356674677 QGQGKHZTMNLPGI-BKTGTZMESA-N 302.414 4.891 0 1 DJAF c1ccc([C@H]2CCCN3CCc4c([nH]c5ccccc45)[C@H]23)cc1 28567406 KRAYBRNWGRIQNM-IERDGZPVSA-N 302.421 4.645 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C 253979389 ORNBQBCIOKFOEO-RTKJTKBQSA-N 316.485 4.515 0 1 DJAF FC(F)(F)Oc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1 586902041 SWGJURXSNOJJTD-UHFFFAOYSA-N 308.259 4.599 0 1 DJAF Fc1cc(F)c2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2c1 587109697 MDFFKNYXWORKJG-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF CSc1ccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2c1 587168763 LKCZMDDQCHVOGO-JTQLQIEISA-N 302.374 4.564 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](CC(C)C)c1ccccc1)O2 587405902 OCBFBFDZVGUHKX-OXQOHEQNSA-N 323.436 4.741 0 1 DJAF CC1=CCC[C@H](C)[C@@H]1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587520917 BGIBFLQIIGCBSG-VHKYSDTDSA-N 310.437 4.892 0 1 DJAF CCOc1ccc(OCC)c(-c2nc3ccc(Cl)cc3[nH]2)c1 587778301 KWEPAKVFQYZZFL-UHFFFAOYSA-N 316.788 4.681 0 1 DJAF CC(C)N1CCc2c(-c3nc4ccccc4s3)csc2C1 36381548 GKCFPCSHMYQKJY-UHFFFAOYSA-N 314.479 4.791 0 3 DJAF C=C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 8299182 CKYVWTCPDMRECD-LOVDNMFISA-N 316.485 4.515 0 1 DJAF biogenic CCc1c(C(=O)O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C 13400000 REZJTIQZMQUTIO-FXAWDEMLSA-N 300.442 4.977 0 1 DJAF biogenic Cc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1C 13517655 WLODVNROHQWUGS-UHFFFAOYSA-N 309.453 4.868 0 1 DJAF CC(C)[C@]1(O)CCC2=C(CC[C@@H]3C(C)(C)CCC[C@]23C(=O)O)C1 14442374 BUPPRASFVFZARE-UXPWSPDFSA-N 320.473 4.545 0 1 DJAF biogenic CCc1ccc([C@@H]2NCc3cc(Cl)ccc3-n3cccc32)cc1 28466038 WVZJVGDDHAUUFI-FQEVSTJZSA-N 322.839 4.886 0 1 DJAF Cc1ccc([C@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834475 UHZGETFOMOYETC-CIAFKFPVSA-N 321.464 4.726 0 1 DJAF CCCOC[C@H](C)COc1ccc(Oc2ccccc2)cc1 103184637 ZEFWSVGJXLIDFU-INIZCTEOSA-N 300.398 4.920 0 1 DJAF C/C(=C\C(=O)O)CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238774699 IYXKFHZDYXAAFO-COMZZXEASA-N 322.489 4.791 0 1 DJAF Cc1ccc(-c2nc(-c3nc4ccc(C)c(C)c4[nH]3)cs2)o1 587015763 ATOVVDBCJWHDAQ-UHFFFAOYSA-N 309.394 4.872 0 1 DJAF CCc1cc(OCc2nc3ccc(C)c(C)c3[nH]2)ccc1Cl 587052975 WMOUSWQITPHQFV-UHFFFAOYSA-N 314.816 4.975 0 1 DJAF Cc1cc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2cc1Cl 587072879 YZNXUJONNAKLNS-UHFFFAOYSA-N 319.191 4.604 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(C)cc1C)CC2=O 587483734 RVMZGAFWPWUTGT-IBGZPJMESA-N 310.393 4.668 0 1 DJAF CC=CC=CC=CCC[C@@H]1C[C@@H](O)[C@H](CC2CCCCC2)N1C 2356733278 KQFSVLBLEAJLHF-QHAWAJNXSA-N 317.517 4.859 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CC(=O)C[C@]12C 2356786847 SQQMOIGHDIGSOT-QWFCFKBJSA-N 304.474 4.683 0 1 DJAF Fc1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1 4265631 DNALVIRHKSVJHJ-UHFFFAOYSA-N 305.312 4.773 0 1 DJAF C/C1=C\CC[C@@H](C)CC(=O)CC2=C[C@H](OC2=O)[C@@H](C(C)C)CC1 34531917 RNHBMSIUCQRLPS-KEPGAXPFSA-N 318.457 4.616 0 1 DJAF COc1ccccc1CCN1CCC(CCc2ccccc2)CC1 218834171 RRBUKSJUOJCLPE-UHFFFAOYSA-N 323.480 4.583 0 1 DJAF CC(C)(C)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1 473248682 PWJQQWCLGBPXOG-UHFFFAOYSA-N 324.449 4.524 0 1 DJAF CC(C)(C)c1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2c1 586917694 HXVYPLWQPMGFLG-UHFFFAOYSA-N 318.376 4.634 0 1 DJAF CSc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1 587062277 QEWWXFOEGZHCRA-UHFFFAOYSA-N 303.818 4.550 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cc(C)cc(F)c2[nH]1 587155546 MBOFOZPBWMMQDK-AWEZNQCLSA-N 302.324 4.680 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587160294 AJKSJLXTNUGXDQ-NXEZZACHSA-N 322.170 4.675 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)ccc1Cl)O2 587376296 RMHVOROLLNHMEB-HNNXBMFYSA-N 322.191 4.591 0 1 DJAF C[C@]1(CCC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587500886 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586896136 HQWHHPRFJYKULL-UHFFFAOYSA-N 309.413 4.886 0 1 DJAF c1ccc2cc3[nH]c(-c4csc([C@H]5CCCO5)n4)nc3cc2c1 587016193 HPKUBWRAZPCKQV-MRXNPFEDSA-N 321.405 4.691 0 1 DJAF Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(Cl)cc2[nH]1 587028026 MSMMMBSGZJXKKR-UHFFFAOYSA-N 314.801 4.643 0 1 DJAF Fc1ccc2[nH]c(-c3nc4c(Cl)ccnc4[nH]3)c(Cl)c2c1 587174935 SXFNYCJSSFIIOF-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF CSc1nsc(SC)c1C(=O)c1coc2ccccc12 587280933 IXQWPIDFAJABGQ-UHFFFAOYSA-N 321.448 4.564 0 1 DJAF C(=C\c1cccc2ccccc12)\c1nc2cc3c(cc2[nH]1)OCO3 587966374 BRDYYFMJAAPWRX-HJWRWDBZSA-N 314.344 4.615 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CCc2ccc(C)o2)N1 962950406 GNHBLSSBRCJWOM-AUUYWEPGSA-N 308.425 4.668 0 1 DJAF CC(=CCO)CCC1=C(C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 2356429504 XGKGQFWDBLFNSJ-DFQSSKMNSA-N 320.473 4.713 0 1 DJAF CC[C@]1(C=C(C)C=Cc2ccccc2)OC(=O)[C@H](C)[C@@H]2[C@H](C)[C@@H]21 2356753935 QMYSZGIYXFGVDV-IQFIKXPYSA-N 310.437 4.870 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 5186658 MNRHZPCIEGLWGK-WCAYHLDQSA-N 314.469 4.724 0 1 DJAF COC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1 13862326 ZRGXRYWWKICVIL-UHFFFAOYSA-N 315.419 4.543 0 1 DJAF CN1CCC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1 36161040 YUWUIWYDNXHBTH-LJQANCHMSA-N 321.399 4.650 0 1 DJAF CC(=O)c1c(O)c2ccc3c(c2c2ocnc12)CCCC3(C)C 38277746 PFWZZLBGBKUQMP-UHFFFAOYSA-N 309.365 4.503 0 1 DJAF CC(C)(C)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1 114877568 FTDGEIWSYPMDEJ-UHFFFAOYSA-N 319.330 4.713 0 1 DJAF c1ccc(-c2cc(-c3ccoc3)c3c(n2)-c2ccccc2C3)nc1 299821597 LCHWTZXXYZVJFF-UHFFFAOYSA-N 310.356 4.975 0 1 DJAF Cc1cccc(-c2ccccc2)c1-c1nc2cccc(O)c2[nH]1 586878959 NBWUQOBYDNAGJL-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF CC[C@]1(C)C[C@@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586891462 RAYZSLIFAKIQBV-MEBBXXQBSA-N 307.235 4.846 0 1 DJAF Cc1c(Cl)ccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c12 587167922 AWESMHNXRHFEKT-JTQLQIEISA-N 304.752 4.804 0 1 DJAF Cc1ccc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587527882 XMONPJSUXANVGI-FQEVSTJZSA-N 306.405 4.889 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1[C@H]1CCCN1C(=O)OC(C)(C)C 587637255 YSYVDYXQNNAGBK-OAHLLOKOSA-N 318.392 4.687 0 1 DJAF C/C(=C/c1nc2cc3c(cc2[nH]1)OCCCO3)C1CCCCC1 587969214 WTVKJNANUYZGCZ-RAXLEYEMSA-N 312.413 4.708 0 1 DJAF COc1ccccc1[C@@H]1CC(=O)Oc2c(C(C)C)ccc(C)c21 13814590 XITJZZGXULTTNZ-INIZCTEOSA-N 310.393 4.568 0 3 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1CC2 12153691 PRYXPGFZVGZNBL-DJKXOVBDSA-N 302.458 4.517 0 1 DJAF biogenic CC[C@]1(c2ccc(C)cc2)Oc2ccccc2-n2cccc2C1=O 13801585 LRKSZHPGBHPTGM-OAQYLSRUSA-N 317.388 4.666 0 1 DJAF CC[C@H](NCc1coc(-c2ccc(F)cc2)n1)c1ccccc1 72185684 UETAEOKKUJZYBP-SFHVURJKSA-N 310.372 4.722 0 1 DJAF CCOC(=O)c1ccc(-c2nc(-c3ccccc3)c(C)s2)cc1 205720405 GXKUABMTGNPJTO-UHFFFAOYSA-N 323.417 4.962 0 1 DJAF CCc1nc2ccc(C)cc2n1CCCCNc1ccccc1 473247198 BETKFLYJJHFARQ-UHFFFAOYSA-N 307.441 4.799 0 1 DJAF Cc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2cc1F 587022258 WZKVQFRWSCEISX-UHFFFAOYSA-N 323.396 4.725 0 1 DJAF CC(=O)c1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2c1 587085415 RJERLHFUJPGCME-UHFFFAOYSA-N 321.767 4.634 0 1 DJAF Cc1cc2[nH]c([C@@H](C)CSc3ccc(F)cc3)nc2c(C)n1 587171855 UAIJTKWGIZIQGI-JTQLQIEISA-N 315.417 4.610 0 1 DJAF Cc1ccc(NC2(c3nc4ccc(F)cc4[nH]3)CCCC2)cc1 587237583 UXACSAVPUIEALB-UHFFFAOYSA-N 309.388 4.892 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1C)(C(C)(C)C)O2 587402400 CGOQAVIUFPGONU-OAQYLSRUSA-N 323.436 4.792 0 1 DJAF CCCCC/C=C\CC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446504 XZMKECKIDCILSG-IIAQQRLMSA-N 314.425 4.728 0 1 DJAF O=C1C[C@@H](CCc2ccccc2)Oc2c1ccc1c2CCCC1 587521365 BVRRYDVIZGEQFK-QGZVFWFLSA-N 306.405 4.532 0 1 DJAF CC[C@@H](C)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)cc1 587653208 RQMBVRFZLBDLPO-GFCCVEGCSA-N 312.800 4.553 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2cc(C(=O)O)c(F)cc2[nH]1 587967119 HGBRCNMHUXBITB-YRNVUSSQSA-N 302.349 4.550 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)Cc1ccccc1OC 963236438 YDFSWHMLNWJNRT-JTSKRJEESA-N 323.480 4.810 0 1 DJAF CC=CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@@H](C)C[C@H]1C 2356594802 IWYMSCITVORDAJ-SOLBZPMBSA-N 308.462 4.840 0 1 DJAF CCCCCC[C@@H]1[C@@H]2C=C[C@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3C(=O)O 2356713054 XEQNTXMZKIDUJA-WLTHVWPRSA-N 300.442 4.528 0 1 DJAF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]12CC=C(C)[C@@H](O)C2)C(=O)O 2356747660 NCGFVCSHBVQLHK-KNUIWWCGSA-N 320.473 4.567 0 1 DJAF CCCSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C 13826358 BCMBZRQMGCBHCQ-RHSMWYFYSA-N 312.482 4.570 0 1 DJAF CC[C@@H](C)COc1ccc([C@H](CC(=O)O)c2ccccc2)cc1 14978865 WUSUIPCZTUWOIS-DNVCBOLYSA-N 312.409 4.718 0 1 DJAF CCOC(=O)Nc1ccc(OC23CC4CC(CC(C4)C2)C3)cc1 39239927 HNIJSWMMQUVGTR-UHFFFAOYSA-N 315.413 4.603 0 1 DJAF O=C(O)c1cc(/C=C/c2ccccc2)cc(-c2ccccc2)c1O 40845207 CNUSQFVELAQKEQ-VAWYXSNFSA-N 316.356 4.928 0 1 DJAF Cc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)n1 40874542 IVAREHJIGRSXHE-UHFFFAOYSA-N 322.795 4.963 0 1 DJAF CC(C)=CCC[C@@](C)(O)[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@@H]1O 145302698 QXRCMBJQDNNQTD-XSPDKVADSA-N 306.490 4.928 0 1 DJAF CCc1c(C(C)=O)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099854 VWILPKOEFOCMPS-UHFFFAOYSA-N 315.372 4.520 0 1 DJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(C(F)(F)F)cc1 587638346 XCXIMXQFZIMQOR-UHFFFAOYSA-N 319.282 4.860 0 1 DJAF Cc1cccc(C2(c3cccc(C)c3)OC(=O)c3ccccc32)c1 4566477 KROILPPVVWCRKD-UHFFFAOYSA-N 314.384 4.766 0 3 DJAF CC(C)(C)OC(=O)N1N[C@H](c2ccccc2)C[C@H]1c1ccccc1 1861633 SDKBYPXAQQNNQM-ROUUACIJSA-N 324.424 4.614 0 1 DJAF CCOC(=O)c1nc2ccc(Cl)cc2c2c1Cc1ccccc1-2 6403655 RNWPZTFMLYNAEU-UHFFFAOYSA-N 323.779 4.636 0 1 DJAF COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1 13678079 HEJUEEXYUQOATI-UHFFFAOYSA-N 311.469 4.903 0 1 DJAF COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 29242012 MZCYTJFRTQOALO-UHFFFAOYSA-N 316.744 4.635 0 1 DJAF FC(F)(F)c1ccc(-c2cccc3c2[C@@H]2C[C@H]3CCN2)cc1 61942439 PAJBEXDVWULISM-WBMJQRKESA-N 303.327 4.894 0 1 DJAF Cc1ccccc1Cn1ccc2nc(-c3ccccc3F)nc-2c1 100068457 OGQXNPLGNFHFQT-UHFFFAOYSA-N 317.367 4.546 0 1 DJAF C/C(=C\CO)CC[C@@H]1[C@H](CO)CC[C@H]2C(C)(C)CCC[C@]21C 238761518 BLBVZNJLEIQZIC-RWWSJKBNSA-N 308.506 4.556 0 1 DJAF CSc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586887892 JPVHKJKVLCABDA-BEFAXECRSA-N 306.434 4.656 0 1 DJAF Cc1c(-c2nc3c(C(C)(C)C)cccc3[nH]2)oc2c1[C@H](O)CCC2 586905273 ITHMHUVNFNPJML-CQSZACIVSA-N 324.424 4.799 0 1 DJAF Cc1ccc2c(ccc3nc(CNc4ccccc4Cl)[nH]c32)n1 587061757 JQEGDSJYVZRVSZ-UHFFFAOYSA-N 322.799 4.685 0 1 DJAF CCc1ccc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)F)cc1 587633900 NTDVAERSRYZPMD-UHFFFAOYSA-N 317.310 4.984 0 1 DJAF CC(=CC(=O)O)CC[C@]1(CO)[C@H](C)CC[C@]2(C)C(C)=CCC[C@H]21 2356476468 JPYCZNZJJGAYJR-LFGUQSLTSA-N 320.473 4.569 0 1 DJAF CC(=O)N1c2ccccc2[C@H](C)[C@@H]1c1[nH]c2ccccc2c1C 1654383 GMJDOKYWXPAYTM-RNODOKPDSA-N 304.393 4.688 0 1 DJAF O=C1N(c2ccccc2)[C@]2(c3ccccc3)C[C@H]3CCC[C@]13S2 1863623 HZNSFJWOZITKMB-NSISKUIASA-N 321.445 4.562 0 1 DJAF O=C(Nc1cc(NC2CCCC2)nc2ccccc12)C1CCCC1 40392878 UBGJTKNQGYXSEH-UHFFFAOYSA-N 323.440 4.718 0 1 DJAF C/C=C(\C)[C@@H](O)C[C@H]1[C@H](CO)CC[C@@H]2C(C)(C)CCC[C@]12C 95910648 OKCHLBXRLARFOT-FEAOFKKCSA-N 308.506 4.555 0 1 DJAF biogenic,in-vitro c1ccc2sc(CNc3ccc(N4CCCCC4)cc3)nc2c1 96271756 FKXGPAOJWLZLQD-UHFFFAOYSA-N 323.465 4.899 0 1 DJAF CC1=C2CC[C@H]3O[C@]3(C)CC/C(C)=C\CC/C(C)=C\[C@H]2OC1=O 169346169 GDSSWAUZMYSHTF-CCKMAKDZSA-N 316.441 4.633 0 1 DJAF CCCCCc1cc2c(-c3cccc(CN)c3)cccc2[nH]c1=N 473123253 UQVSGKWALJYYJZ-UHFFFAOYSA-N 319.452 4.506 0 1 DJAF Fc1cc(F)c2[nH]c(-c3ncsc3-c3ccccc3)nc2c1 587028677 ZXUUYAXNZOSNCS-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF Cc1c(Cl)ccc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587107601 CUPAWAKVGMSPES-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF Fc1ccc(Cn2nc3cc2Oc2ccc(F)cc2-3)c(Cl)c1 587874106 UOHWADJPRFFURA-UHFFFAOYSA-N 318.710 4.636 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2ccc(Br)nc2[nH]1 587968549 RVRMZDXXPYJNTF-LUAWRHEFSA-N 320.234 4.870 0 1 DJAF CCOC(=O)c1c(-c2ccccc2Cl)oc2ccc(O)cc12 1857652681 XPRBCJVNLJLJDN-UHFFFAOYSA-N 316.740 4.636 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@](C)(O)C=C[C@@H]1C(C)C 2356382000 JDHFPLQEBDVGBA-GGPKGHCWSA-N 320.473 4.574 0 1 DJAF O=C(O)c1ccc(NCCCCCCc2cccs2)cc1 29203761 QYJMSHDLYSZPND-UHFFFAOYSA-N 303.427 4.661 0 1 DJAF CC(=O)[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@@H]1C3 238736649 FZMBVTQPPQUCJH-FVCOPRDSSA-N 318.501 4.597 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)cccc1Cl)O2 587375768 OQCQVDLGOIEANP-AWEZNQCLSA-N 322.191 4.591 0 1 DJAF COc1cc2c3c(c1)O[C@H](C[C@@H](C)CCC=C(C)C)[C@@H](C2)C3=O 587444055 CBYFJCWBLAVJSA-IAOVAPTHSA-N 314.425 4.584 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(CC)c1)CC2=O 587491677 YHRKTIWRMPAQCV-NRFANRHFSA-N 324.420 4.788 0 1 DJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(SC)cc2[nH]1 587933304 VXZQLNNNTNKTKH-LIRRHRJNSA-N 324.449 4.739 0 1 DJAF CC[C@@H](C)c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587955398 IRTOMJLYEOAMJN-SECBINFHSA-N 311.223 4.626 0 1 DJAF CC/C(=C/c1nc2cc(OC)cc(OC)c2[nH]1)c1ccc(C)cc1 587968552 UNQISCFXMNSAKN-UVTDQMKNSA-N 322.408 4.839 0 1 DJAF COc1ccc2c(c1)[C@@H](C[C@H](C)C(F)(F)F)N(C(C)C)CC2 962096842 ZYGOHIGKBBOAPM-BLLLJJGKSA-N 315.379 4.591 0 1 DJAF CC(=CCO)CC1=C(CC(=O)O)[C@]2(C)CCCC(C)(C)[C@@H]2CC1 2356528604 AUMLCVNLZJLOHA-PXNSSMCTSA-N 320.473 4.713 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@@H]1[C@@](C)(CO)CCC[C@]21C 1556415 NFEAIVZJRVEKFD-MISYRCLQSA-N 302.458 4.518 0 3 DJAF biogenic,in-vitro COc1cccc(-c2nc(Cl)nc3cc(Cl)ccc23)c1 95602387 PXDQEMVDQASOQF-UHFFFAOYSA-N 305.164 4.612 0 3 DJAF CC(=O)c1ccc(Nc2nc3ccccc3c3occc23)cc1 12948066 LOVKQCYLYQTTRO-UHFFFAOYSA-N 302.333 4.927 0 1 DJAF c1ccc2cc(C[C@H]3NCCc4c3[nH]c3ccccc43)ccc2c1 26667329 ZJWRRTMTDAGESO-OAQYLSRUSA-N 312.416 4.751 0 1 DJAF CCCC[C@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21 40937916 KXBPIZOYWOVUQA-MRXNPFEDSA-N 304.393 4.810 0 1 DJAF O[C@]1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)cc(Cl)cc21 64573265 GLOACQUUNCBWQT-GFCCVEGCSA-N 324.129 4.561 0 1 DJAF Clc1ccc([C@H](NCC2CCCCC2)c2cccnc2)cc1 72102717 CHDXMPOBTGDHKS-IBGZPJMESA-N 314.860 4.994 0 1 DJAF C[C@@H]1CCCC[C@H]1NCc1coc(-c2ccccc2Cl)n1 72183522 MNVVWCSXVDCFMZ-MLGOLLRUSA-N 304.821 4.663 0 1 DJAF CCC[C@H](O)C/C=C/C/C=C\CCCCCCCC(=O)OC 238785784 NKSSFRCNBLNXBF-PJDYCHHWSA-N 310.478 4.944 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1 586962067 BAMQNKBRTMYISN-SECBINFHSA-N 321.808 4.745 0 1 DJAF Brc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587025024 DZRFVYSCNNNUSY-DAFODLJHSA-N 305.200 4.557 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2ccc(F)cc2[nH]1 587062876 XQHVXNHTXFHXQQ-AWEZNQCLSA-N 304.752 4.886 0 1 DJAF FC(F)(F)Oc1cccc2[nH]c(-c3ccc(Cl)cc3)nc12 587070955 YPYKNPGXZOYLHG-UHFFFAOYSA-N 312.678 4.782 0 1 DJAF Cc1c(Cl)ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587084439 MPVRFWWUVNKIMU-UHFFFAOYSA-N 312.587 4.894 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c1 587136535 JWHMBDOGONOZNS-UHFFFAOYSA-N 319.330 4.527 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)([C@H]1CC1(C)C)CC2=O 587479353 DCKJAPPUKLZOBL-LPHOPBHVSA-N 302.414 4.505 0 1 DJAF COc1ccc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525628 QVGNWVGQZOLLKO-FQEVSTJZSA-N 322.404 4.589 0 1 DJAF COc1ccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c(OC)c1C 587786065 CAYPGPVHTYWALH-UHFFFAOYSA-N 324.424 4.853 0 1 DJAF CC(C)[C@@H]1C[C@@]2(NCCc3cccc(Cl)c32)c2ccccc21 963392173 YJENNHNKDHUXQF-OXJNMPFZSA-N 311.856 4.873 0 1 DJAF CC(C)(C)c1ccc([C@H](O)c2nc(-c3ccccc3F)c[nH]2)cc1 61904746 OEQYVFOXDDMADI-SFHVURJKSA-N 324.399 4.595 0 3 DJAF CC(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1 13745595 LGZWLUXHZSSNTO-UHFFFAOYSA-N 302.462 4.654 0 1 DJAF FC(F)(F)c1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1 29233277 JMACYTYQRXICAC-ZWKOTPCHSA-N 317.354 4.988 0 1 DJAF c1ccc(CCCOCCCN2CC[C@@H]3CCCC[C@H]3C2)cc1 58536424 GORIVPRCNIUNIA-SFTDATJTSA-N 315.501 4.538 0 1 DJAF CCN(CC)CCOc1ccccc1CCC1CCCCC1 169325149 IJYDRHXIOWXHGJ-UHFFFAOYSA-N 303.490 4.920 0 1 DJAF CCc1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1 587021924 QWNMKDQQQIYEJI-UHFFFAOYSA-N 319.433 4.840 0 1 DJAF O=C1C[C@]2(C[C@H]3C[C@@H]2[C@@H]2CCC[C@H]32)Oc2c1ccc1c2CCCC1 587529533 PCMGLWULTRZXCB-HATCOWNQSA-N 322.448 4.726 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2c(Br)ccnc2[nH]1 587967812 JNSMPUMAZQXCSJ-PKNBQFBNSA-N 320.234 4.870 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 12493502 ORNBQBCIOKFOEO-GMKKGPAZSA-N 316.485 4.515 0 1 DJAF endogenous,in-man C[C@@]12CC[C@H](OC(=O)c3ccccc3)C[C@H]1CCc1ccccc12 13783776 WZTOFZUQULCBTG-XQBPLPMBSA-N 320.432 4.916 0 1 DJAF CCc1cc2c(cc1OC)C(=O)C[C@H]1C(C)(C)CCC[C@]21C 15205123 DBCCBGJAULLWPM-AZUAARDMSA-N 300.442 4.928 0 1 DJAF biogenic CCc1ccc([C@@H]2NCc3ccc(Cl)cc3-n3cccc32)cc1 28464764 PGIDNPPKCRSAAN-FQEVSTJZSA-N 322.839 4.886 0 1 DJAF Oc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 49035714 BSKINTUHAGANNX-UHFFFAOYSA-N 302.786 4.913 0 1 DJAF CCCCC[C@H](C)NCc1nc(-c2cccc(OC)c2)oc1C 72182168 GGHFLJOIDJSOID-AWEZNQCLSA-N 316.445 4.717 0 1 DJAF Clc1ccc(CC2(c3nc4cc(Cl)cnc4[nH]3)CC2)cc1 587073815 OYMLNPWKMPQVEK-UHFFFAOYSA-N 318.207 4.539 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3ccc(SC)cc3[nH]2)c1 587929577 BXBKLMAHDZZREV-LBPRGKRZSA-N 312.438 4.640 0 1 DJAF CC1=CC[C@@H](C(C)(C)O)CCC(C)=CCCC(CO)=CCC1 2356551903 WTYFBWVPJWAKKV-IBGZPJMESA-N 306.490 4.929 0 1 DJAF CC1=CCC[C@@]2(C)O[C@@]3(C)CC[C@H]2[C@H]3C=C(C(C)C)[C@H](O)C1 2356678644 NOIYQYNIHNGHQY-UTBUEMAESA-N 304.474 4.634 0 1 DJAF NC[C@H](Cc1ccccc1)c1ccc(Oc2ccccc2)cc1 28654163 BWAPUZYRWOPZPW-IBGZPJMESA-N 303.405 4.764 0 1 DJAF c1csc(-c2ccc(OCCCN3CCCCC3)cc2)c1 72181006 FNMSKRVJSVGVRH-UHFFFAOYSA-N 301.455 4.670 0 1 DJAF C[C@H]1CC2=Nc3ccccc3N[C@H](c3ccccc3)C2=C(O)O1 101556021 BKAXXJUAKNRSHW-KPZWWZAWSA-N 306.365 4.504 0 1 DJAF C[C@@H]1C[C@@H]2OC(=O)C3=CCC[C@@H]([C@@]32C)[C@@]1(C)CCc1ccoc1 169413617 LFEINUNSYODISY-AEDWNXJWSA-N 314.425 4.526 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(CC)cc3[nH]2)s1 587014991 VHMJAMAGIHQBPQ-NSHDSACASA-N 315.442 4.655 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(Cl)ncc2[nH]1 587170899 VMTXZNYLQUZVTK-VIFPVBQESA-N 321.808 4.646 0 1 DJAF c1cnc(-c2nc3cccc4c3c(c2C2CCCCC2)CC4)nc1 587211179 AORBAFPRFMKEJY-UHFFFAOYSA-N 315.420 4.838 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(CC(C)C)cc1)O2 587406789 VGNCKPUQTRJGOA-OAQYLSRUSA-N 323.436 4.656 0 1 DJAF CC[C@@H](C)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587954774 CELWKOQUDXHQLK-ZCFIWIBFSA-N 321.140 4.858 0 1 DJAF Cc1ccc([C@@]2(C3CCCC3)NCCc3c(C)ccnc32)cc1C 963092665 WBOYQHSLFANLGK-JOCHJYFZSA-N 320.480 4.586 0 1 DJAF C[C@H](C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 3986910 PAQRNRXJRSCEOL-VIFPVBQESA-N 312.262 4.700 0 1 DJAF COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 13587531 APLGQRPVXWWNAW-UHFFFAOYSA-N 313.441 4.549 0 1 DJAF FC(F)(F)c1ccc(-c2noc(-c3occc3Cl)n2)cc1 13671440 DESITDPOPSFMMW-UHFFFAOYSA-N 314.650 4.669 0 1 DJAF c1ccc(CCc2ccccc2OCCCCN2CCCC2)cc1 29489215 FDNSEJPGVRIAMJ-UHFFFAOYSA-N 323.480 4.727 0 1 DJAF O=C1N(c2ccccc2)[C@]2(c3ccccc3)C[C@@H]3CCC[C@]13S2 31904804 HZNSFJWOZITKMB-PWIZWCRZSA-N 321.445 4.562 0 1 DJAF CCc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O 64448238 VKLRIPXITOKYKX-UHFFFAOYSA-N 324.401 4.620 0 1 DJAF CC(C)(C)c1cc(/C=C/C=C/c2cc(O)cc(O)c2)ccc1O 66258883 SAPYYKUOFPEAHD-YDFGWWAZSA-N 310.393 4.828 0 1 DJAF CN1[C@H]2CCC[C@H]1[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)C2 253685428 IYBKEDHHRDRBQJ-TUFLPTIASA-N 319.448 4.526 0 1 DJAF CC1(C)N(O)c2ccc(/C=C/c3ccc(Cl)cc3)cc2[N+]1=O 377815896 YGXLVNYFYFDWEB-ONEGZZNKSA-N 315.780 4.866 0 1 DJAF Cc1cncc2nc([C@@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c12 587113471 KQRJBRSMDSYKKJ-JTQLQIEISA-N 319.330 4.631 0 1 DJAF FC(F)(F)c1cccc(Cc2cc3c4c(cccc4n2)CC3)c1 587210624 SOXCAJLYTZQFJP-UHFFFAOYSA-N 313.322 4.943 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Cl)cc1)CC2=O 587459365 CTCZFWRJVSZNGN-QGZVFWFLSA-N 316.784 4.705 0 1 DJAF Cc1ccc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)F)cc1 587633687 IQQGFWPIZHMXKM-UHFFFAOYSA-N 303.283 4.730 0 1 DJAF COc1ccc(-c2cc(-c3ccc(OC)cc3)n(C(C)C)n2)cc1 621430808 OOQSYOYBLFMTCK-UHFFFAOYSA-N 322.408 4.815 0 1 DJAF C[C@H]1C[C@@]2(NCCc3cccc(Cl)c32)c2ccsc2S1 963389896 DGOCJIMKSSWHBA-MGPLVRAMSA-N 321.898 4.675 0 1 DJAF c1ccc2c(c1)Cc1c(-c3nnc(C4CCCCC4)o3)c[nH]c1-2 1772600815 HXBQKOSKLSPJLK-UHFFFAOYSA-N 305.381 4.684 0 1 DJAF C[C@@H](N)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356411095 HUZKCJXXNQCADJ-NLQOIQDVSA-N 317.517 4.562 0 1 DJAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@@](O)(C(C)(C)O)[C@@H]2CC1 2356555005 FRFOGWIJWVRMIV-CUDHKJQZSA-N 306.490 4.617 0 1 DJAF CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 6614252 STRCYECQHUNYRH-LQPCMESDSA-N 314.469 4.724 0 1 DJAF biogenic COc1ccc2nc(C)cc(NCCCc3ccccc3)c2c1 45167042 GOKTZIPKPDIBCO-UHFFFAOYSA-N 306.409 4.597 0 1 DJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)O 45367809 RZLLNARKHJHJMW-YFVJMOTDSA-N 308.418 4.581 0 1 DJAF CC(C)c1ccc(O)c2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 96085993 AATAEFKOGVRLNH-UXPWSPDFSA-N 316.441 4.611 0 1 DJAF in-vitro C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1O[C@@]12C)CC(=O)O 238753527 BICYIDCEMFENPE-ZDHQBLGZSA-N 322.489 4.887 0 1 DJAF Cc1c(Cl)ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883053 FVCJRFCNMVSBID-PAKFGRKTSA-N 300.833 4.993 0 1 DJAF Cc1ccc2c(ccc3nc(-c4sc(C5CC5)nc4C)[nH]c32)n1 587012655 QNCDMDLGOVKMCT-UHFFFAOYSA-N 320.421 4.729 0 1 DJAF C[C@@H]1C[C@@H]1c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587533698 SOXTYLANSMUKOL-QROBEVECSA-N 322.404 4.988 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CCc2ccc(C)o2)N1 962950413 GNHBLSSBRCJWOM-KUHUBIRLSA-N 308.425 4.668 0 1 DJAF Cc1cccc([C@H]2[C@@H]3C=CCC[C@@H]3C(=O)N2Cc2ccccc2)c1 13813585 BNFMTZLLEGRCHO-HKBOAZHASA-N 317.432 4.661 0 3 DJAF C[C@H](CO)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2 13301971 YJTLVEYGWGLQJY-ORPRQENYSA-N 300.442 4.599 0 1 DJAF biogenic CN1[C@H]2CCC[C@@H]1[C@@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)C2 13760469 IYBKEDHHRDRBQJ-BQJUDKOJSA-N 319.448 4.526 0 1 DJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)O 29550531 WUAGVHAAOXXFHH-NCZFFCEISA-N 300.379 4.973 0 1 DJAF CC[C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1O[C@@H](C)c1ccccc1 103282135 VIAZJBCWJLJWGB-NAHVHIFSSA-N 324.420 4.582 0 1 DJAF CC1=C(CC[C@@H](C)CC(=O)O)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC1 200738219 TWQHPFBUHOLJSR-RKURPORMSA-N 322.489 4.791 0 1 DJAF Cc1cccc2c1CC[C@H]1[C@@H]2CC[C@]23CN(C)[C@H](C)[C@H]2CC[C@@H]13 238745500 SRGRERWODXZZAZ-LADQHVHVSA-N 309.497 4.781 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2cc(Cl)cc(C)c2[nH]1 587067427 ZPCSYPLCNKIENQ-UHFFFAOYSA-N 306.196 4.887 0 1 DJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)sc1C 587532695 SAPYVNVIZDVJOU-KRWDZBQOSA-N 312.434 4.950 0 1 DJAF CCCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819057 KRMQOPZAWVBWCS-BMIGLBTASA-N 314.242 4.744 0 1 DJAF COc1cccc(CCc2nc3cc(Cl)cc(Cl)c3[nH]2)c1 587931404 ORHNKJSZSWEFGZ-UHFFFAOYSA-N 321.207 4.664 0 1 DJAF CC[C@@H](C)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587955919 MBTACJFQYGWJGP-ZCFIWIBFSA-N 321.140 4.858 0 1 DJAF CC(=CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)CC(=O)O 2356531904 CAMSLSGVVRVJGU-CPLUKWAASA-N 322.489 4.791 0 1 DJAF O=C(O)c1ccc(Cl)cc1Nc1nc2cc(Cl)ccc2o1 3281375 QOUHOKVQTSILHJ-UHFFFAOYSA-N 323.135 4.576 0 3 DJAF CCc1c(C)ccc2c1CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C 13400073 HNYVVCMRVKCFBB-YSIASYRMSA-N 300.442 4.652 0 1 DJAF biogenic COc1cc(/C=C/c2ccc3ccccc3c2)cc(N)c1OC 13608027 ACLBXENVWSKUGV-BQYQJAHWSA-N 305.377 4.610 0 1 DJAF O=C(O)/C=C(\CCc1ccc2ccccc2c1)c1ccccc1 42921833 CVLLXCXRSFOZMV-HMMYKYKNSA-N 302.373 4.941 0 1 DJAF OCCCCC[C@H](O)c1ccc(-c2cccc(Cl)c2)cc1 58582012 PXNNRQDFXOVGSD-SFHVURJKSA-N 304.817 4.593 0 1 DJAF COc1cccc([C@@H]2Nc3ccccc3N=C3CCCC(O)=C32)c1 103922083 CTKNGCZMAASCAJ-FQEVSTJZSA-N 320.392 4.931 0 1 DJAF C/C=C/CC/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O 139360544 YMWWYKZCNJAKQU-KQWYESAVSA-N 300.398 4.789 0 1 DJAF Cc1cccc(N(C)C(=O)c2ccc(-c3ccnc(C)c3)s2)c1 299835139 KOIKKZBPEJVNDF-UHFFFAOYSA-N 322.433 4.704 0 1 DJAF Cc1ccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2c1 587011358 KBQUXDADYIMLKH-UHFFFAOYSA-N 319.433 4.894 0 1 DJAF Clc1ccc(C2(c3nc4ccnc(Cl)c4[nH]3)CCC2)cc1 587076425 MCCUHCPVQNBPDA-UHFFFAOYSA-N 318.207 4.735 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCC[C@@H](C)C1)CC2=O 587476680 ACXNBTUJMMFJSC-VBHSOAQHSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(C1C(C)(C)C1(C)C)CC2=O 587491326 WQKZMHAEZJSELA-FQEVSTJZSA-N 316.441 4.751 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1cccc(Cl)c1C 587632711 IUHHYPRBLZGHAD-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF O=C(O)c1cccc2c(-c3ccccc3)c(C(F)(F)F)[nH]c12 587637394 IDEJRMSVXTUFMJ-UHFFFAOYSA-N 305.255 4.552 0 1 DJAF Fc1ccc(-c2csc(Cc3ccccc3F)n2)cc1F 587922733 YIWBLKPNVROAHF-UHFFFAOYSA-N 305.324 4.818 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@H]12 2356595270 AAZCYGRPIATBDB-XNFNUYLZSA-N 304.474 4.517 0 1 DJAF CCCCCCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@H]1CCC)[C@H]23 2356747695 QXUSRABKFDDDPY-SRABZTEZSA-N 303.494 4.553 0 1 DJAF c1ccc(CC2CCN(CCSc3ccccc3)CC2)cc1 27563940 YMBNTGAWHCIVEX-UHFFFAOYSA-N 311.494 4.733 0 1 DJAF O=C1CCCc2c(ccc3c2[nH]c2cc(C(F)(F)F)ccc23)N1 72110437 WBZNFRJCOXYHGJ-UHFFFAOYSA-N 318.298 4.615 0 1 DJAF COc1cccc(-c2cc(-c3cc4ccccc4n3C)on2)c1 95561630 VKMWYAOENRHKAD-UHFFFAOYSA-N 304.349 4.509 0 1 DJAF CC1=CC[C@]2(C[C@@H]1O)[C@@H](C)CC[C@@H]2[C@H](C)CCC[C@H](C)C(=O)O 238749172 OWGBXUKLLBFNCL-AFCUOERTSA-N 322.489 4.647 0 1 DJAF CSc1ccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587148511 BGINIVJHAAGPJJ-SECBINFHSA-N 320.364 4.703 0 1 DJAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587168650 KHGABVLLDRCHKK-VIFPVBQESA-N 324.277 4.861 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC=C(C)C)(C1CC1)CC2=O 587478282 BPWSNAQXQORVLV-HXUWFJFHSA-N 314.425 4.815 0 1 DJAF COc1cc(C)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524252 KZKGMXMIDDLMLR-HXUWFJFHSA-N 322.404 4.589 0 1 DJAF CC(C)OC(=O)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587630104 ROYKQVMWXZCUBO-UHFFFAOYSA-N 323.673 4.544 0 1 DJAF O=C(O)c1cccc2c(C(F)(F)F)c(-c3ccccc3)[nH]c12 587637625 LXLXVIGKSXJDDJ-UHFFFAOYSA-N 305.255 4.552 0 1 DJAF COc1cc2nc(CC3CCC(C)(C)CC3)[nH]c2cc1Cl 587963667 QAFFDWUXHRJCJF-UHFFFAOYSA-N 306.837 4.984 0 1 DJAF COc1cc(O)c(C(C)=O)c(O)c1C/C=C(\C)CCC=C(C)C 1772585884 FBRSCAZBTOPXIQ-UKTHLTGXSA-N 318.413 4.544 0 1 DJAF Cc1cccc(-c2c[nH]c([C@H](O)c3ccc4ccccc4c3)n2)c1 61904566 PKCTYCMEQVOZEN-HXUWFJFHSA-N 314.388 4.620 0 3 DJAF Cc1ccc(CNc2ncnc3ccc(-c4ccoc4C)cc23)o1 61931505 OADKGQNGTYVZLA-UHFFFAOYSA-N 319.364 4.712 0 3 DJAF CC(C)C1=CC2=CC[C@H]3[C@](C)(C(N)=O)CCC[C@]3(C)[C@H]2CC1 26293042 FGTMWAPPJHUUNZ-ONCXSQPRSA-N 301.474 4.607 0 1 DJAF Cc1ccccc1NC(=N)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 26486197 NSOJADJSIOHGHB-LGMBCPCJSA-N 311.473 4.680 0 1 DJAF CCCCCOc1ccccc1[C@@H](O)CCCCCCC(=O)O 28526150 SQDTWZVYKOHGOL-KRWDZBQOSA-N 322.445 4.714 0 1 DJAF COc1ccc(-c2cc3c(sc4ccccc43)c(=O)o2)cc1 43079272 HJCRLHJYMCNHKY-UHFFFAOYSA-N 308.358 4.683 0 1 DJAF CN(Cc1ccccc1)C12C[C@@H]3CC(C[C@@H](C1)c1ccccc13)O2 101923197 KAKVRZUWLJNVOD-BXRCABCMSA-N 319.448 4.669 0 1 DJAF COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)o2)c1 299839362 YBBJMKUHAIZTDZ-UHFFFAOYSA-N 321.376 4.540 0 1 DJAF CC1=Cc2nc3ccc(O)c4c3c(c2CC1)-c1ccccc1C4=O 586992198 ZHUZECLJNLYORF-UHFFFAOYSA-N 313.356 4.501 0 1 DJAF Fc1cc(-c2cc3c4c(cccc4n2)CC3)c(F)cc1Cl 587210900 YTSWPZKITUUVKK-UHFFFAOYSA-N 301.723 4.932 0 1 DJAF CCCC/C=C\c1nc2c(Br)cnc(Cl)c2[nH]1 587966515 VJHJFZFODAAYCM-WAYWQWQTSA-N 314.614 4.577 0 1 DJAF Fc1cccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@@H]23)c1 653738034 CRDVPIZBKXKAAB-YZGWKJHDSA-N 316.379 4.692 0 1 DJAF Cc1ccc(-c2cn([C@H]3CCCCc4ccccc43)nn2)cc1 1857544690 INYKWWSGGDBYSX-FQEVSTJZSA-N 303.409 4.569 0 1 DJAF C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356735754 PCAFFYYFBMVXHW-KXJUVYHKSA-N 313.485 4.667 0 1 DJAF CC[C@@H](C)[C@H]1COC(c2cccn2Cc2c(C)cc(C)cc2C)=N1 4970714 XSVZYACAWZRIKN-DNVCBOLYSA-N 324.468 4.653 0 1 DJAF CCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 5554456 CEUAFXNBXPUUQR-UHFFFAOYSA-N 314.768 4.588 0 1 DJAF CC[C@@H](C)COc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1 14978860 WUSUIPCZTUWOIS-BEFAXECRSA-N 312.409 4.718 0 1 DJAF Cc1ccc(-c2ccc(OCC(=O)O)c(-c3ccccc3)c2)cc1 27548126 JVUGOUPTDCQQFK-UHFFFAOYSA-N 318.372 4.792 0 1 DJAF Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)c2ccccc12 27886916 DYYNMUHTCGUNMV-UHFFFAOYSA-N 321.445 4.902 0 1 DJAF Cc1cccc([C@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)c1 29151440 UOLWCOILHIFXLL-GOSISDBHSA-N 302.373 4.898 0 1 DJAF Cc1ccc2oc(=O)c(-c3ccccc3Br)cc2c1 58592687 AEOXYENOHINSQF-UHFFFAOYSA-N 315.166 4.531 0 1 DJAF in-vivo CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)(CCO)CC[C@H]21 85697562 JVLOQPOJKYSOJJ-HHUCQEJWSA-N 308.506 4.939 0 1 DJAF Cc1oc(C(=O)O)cc1CCOc1ccc(-c2ccccc2)cc1 141136050 LAJVLLVBVGOGGD-UHFFFAOYSA-N 322.360 4.575 0 1 DJAF CC(C)=CCc1ccc2[nH]c3c(C[C@@H](C)O)c(C)c(O)cc3c2c1 207688767 ZPPWJZWTVHAZAN-CYBMUJFWSA-N 323.436 4.767 0 1 DJAF Cc1c(Cl)ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc12 313741608 CDEPLERVEXXVPZ-UHFFFAOYSA-N 308.715 4.793 0 1 DJAF Clc1[nH]c2ccccc2c1-c1nc2cnc3ccccc3c2[nH]1 587086785 FQDQYZIDCITUER-UHFFFAOYSA-N 318.767 4.913 0 1 DJAF Fc1ccc(S)cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 587141686 UKTGQPODWFGZHN-UHFFFAOYSA-N 314.719 4.589 0 1 DJAF CCCCC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206395 LYLBPMGJOYVENA-UHFFFAOYSA-N 315.372 4.819 0 1 DJAF Cc1c(-c2cc(F)c(O)c(F)c2)[nH]c2cc(Cl)c(F)cc12 587629385 NITPHHYFGCZWIP-UHFFFAOYSA-N 311.690 4.920 0 1 DJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccccc1 587863231 VNNKAAPWLZKVCB-UHFFFAOYSA-N 318.298 4.567 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)[C@@H](CC2)C(C)(C)CC[C@H]1O 2356470272 UVVDBOFXJISVGV-NSHGMRRFSA-N 302.458 4.517 0 1 DJAF CC[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C 2356760423 JBSVQUOGNMYMSF-MTZVGREISA-N 320.517 4.736 0 1 DJAF O=C(NCc1ccccc1)Oc1cccc(-c2ccccc2)c1 40939752 OSVRGOZPWLNARR-UHFFFAOYSA-N 303.361 4.642 0 1 DJAF in-vivo C[C@H]1CCO[C@H](c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)C1 586916992 JQXKYMIYUCTUQS-MADCSZMMSA-N 318.726 4.723 0 1 DJAF COc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(Cl)n1 587084330 YSDWMDHOUSDVFH-UHFFFAOYSA-N 315.804 4.584 0 1 DJAF Cc1nccc2[nH]c(-c3cccc(-c4ccccc4F)c3)nc12 587152675 CIQVJQUVSAUVQI-UHFFFAOYSA-N 303.340 4.739 0 1 DJAF CCCCC[C@@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2 587211398 FHHYPECCIKNWLG-MRXNPFEDSA-N 311.425 4.560 0 1 DJAF COc1c(F)cc(C(=O)c2coc3ccc(Cl)cc23)cc1F 587278726 SBQLCSLTDUDMNL-UHFFFAOYSA-N 322.694 4.604 0 1 DJAF CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587520840 BMZJKQQLVHWZTO-FQEVSTJZSA-N 322.404 4.671 0 1 DJAF COc1cccc(C)c1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587785711 FYMSFXJIWQLABV-UHFFFAOYSA-N 307.180 4.854 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(OC)c(C)cc2[nH]1 587952568 TXOVLEMFZKHJEX-QEORTHHSSA-N 316.445 4.926 0 1 DJAF c1csc([C@@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)c1 1857573107 GHJHAEYVUJCIPV-LZQZEXGQSA-N 311.450 4.871 0 1 DJAF COc1cc2cc(-c3ccc(Cl)s3)cnc2cc1OC 13737703 WOSBNMWHFVPOIW-UHFFFAOYSA-N 305.786 4.634 0 1 DJAF CC(C)=CCC[C@H](C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1 13756364 WNDKOAFJEWVBCG-XKGZKEIXSA-N 305.506 4.551 0 1 DJAF CC1(C)C[C@](CC(=O)Nc2ccccc2)(c2ccccc2)CCO1 72110396 KDUPDSONXPVVEY-NRFANRHFSA-N 323.436 4.542 0 1 DJAF C[C@@H](CCc1ccc(Sc2ccccc2)cc1)CC(=O)O 169321017 UOKIBTZACZPMEH-AWEZNQCLSA-N 300.423 4.881 0 1 DJAF Fc1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1F 587022987 BGRPTUDNWGLACB-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF CSC[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587530680 DEVKEBNQJLLLIF-IBGZPJMESA-N 318.482 4.679 0 1 DJAF COc1ccc(/C=C/CN(C)Cc2cccc3ccoc23)cc1 653875514 FNHRTVJINPNRKR-SNAWJCMRSA-N 307.393 4.587 0 1 DJAF CC(=CC(=O)O)[C@@H]1C[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)O1 2356620906 IHFQYDMTHUFNRO-DAELLWKTSA-N 320.473 4.808 0 1 DJAF COC1=CC(=O)O[C@@H](/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1 5812809 KWMXSAMVKSULMY-RMBCIFKASA-N 316.441 4.861 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C(CC)CC)cc2)C[C@@H]2CC[C@H]1N2 13756670 XRABBHXHIQAWAC-PXCRPINLSA-N 313.485 4.793 0 1 DJAF C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@@]1(C)CCc1ccoc1 15155158 UGSBWJKLOVIZMZ-UDDICAGYSA-N 314.425 4.852 0 1 DJAF CC(C)=CCN1C[C@H](C)n2c(=S)[nH]c3cccc(c32)[C@H]1C 33487962 QJPJZVQFAPXTPA-QWHCGFSZSA-N 301.459 4.603 0 1 DJAF C[C@@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 82035209 OUSYQBSJZLHBEK-GMMUJKBGSA-N 320.517 4.531 0 1 DJAF Cc1nc2cc(-c3ccccc3)nc-2c(N2[C@@H](C)CCC[C@@H]2C)[nH]1 100867732 OXSUIBWQODZXLJ-KBPBESRZSA-N 320.440 4.652 0 1 DJAF CCCCCCc1[nH]c2ccccc2c1C(=O)CCCC(=O)O 103270865 IIOVMPGYTVCWDZ-UHFFFAOYSA-N 315.413 4.728 0 1 DJAF Cc1ccc2ccccc2c1-c1nc2c(F)cnc(Cl)c2[nH]1 586884296 SRYULTRQCHKWIP-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2n1 587163016 ZDHCHFGAUVSZMK-UONOGXRCSA-N 309.388 4.666 0 1 DJAF CC1(C)[C@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@@H]1C2 587529022 HVXCVBOMCUXTOY-HLLQZAQXSA-N 310.437 4.726 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3ccc4c(c3[nH]2)CCCC4)c1 587932995 YCNBLBGIVJEHCY-AWEZNQCLSA-N 320.436 4.797 0 1 DJAF Cc1cc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2cc1C 587951708 YJLAZZNXAQLJBQ-UHFFFAOYSA-N 310.441 4.665 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccnc(Br)c3[nH]2)C1 587969007 KMTMTMKHXWSXRC-NXEZZACHSA-N 322.250 4.650 0 1 DJAF CC1(C)C=Cc2c(O)ccc(-c3cc4ccc(O)cc4o3)c2O1 28822655 SJIZTMNAKZAOTA-UHFFFAOYSA-N 308.333 4.695 0 1 DJAF endogenous,in-man c1ccc(Cc2ccc3cc(-c4n[nH]c5cccnc45)[nH]c3c2)cc1 66079104 IQUQJZMUWIUVSL-UHFFFAOYSA-N 324.387 4.697 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C\C(=O)O)CO 85991979 XZCAMMNTVAQDPZ-WITNYINYSA-N 320.473 4.569 0 1 DJAF C/C(=C/CO)CC[C@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 85994431 XFADQGUJWIMYJI-RSJDGYBDSA-N 308.506 4.699 0 1 DJAF CC(C)=CCc1ccc2[nH]c3c(C[C@H](C)O)c(C)c(O)cc3c2c1 207688823 ZPPWJZWTVHAZAN-ZDUSSCGKSA-N 323.436 4.767 0 1 DJAF CC[C@@H](C)C(=O)OC[C@@H]1CC[C@@H](C(C)C)c2cc(C)c(O)cc21 238772510 CGPROJJEVLQAID-KBMXLJTQSA-N 318.457 4.907 0 1 DJAF FC(F)(F)c1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cn1 586880587 MVNXOEJQFJODBV-UHFFFAOYSA-N 317.314 4.911 0 1 DJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc4ccccc4cc3[nH]2)cc1 586894022 XNBVJMFGVLTSOV-VBKZILBWSA-N 316.404 4.862 0 1 DJAF CC(C)Oc1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1 587130038 CMWNZBSNJDYHML-UHFFFAOYSA-N 318.323 4.619 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3cc[nH]c13)CC2=O 587484864 OGNLVOAHUFOWSB-GOSISDBHSA-N 321.376 4.533 0 1 DJAF Cc1cc(C)c(O)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587529790 DNTAYCLZAPBVDW-IBGZPJMESA-N 322.404 4.594 0 1 DJAF Cc1ccc(C(=O)c2c(C(F)F)[nH]c3cccc(F)c23)s1 587633523 GDAVJCKJJZSEMQ-UHFFFAOYSA-N 309.312 4.846 0 1 DJAF CCOc1cc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)ccc1C 587777518 ACIVXXSGNHYLQY-UHFFFAOYSA-N 322.195 4.639 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2ccc(OC(C)C)cc2[nH]1 587955569 QEKCZJYVSVDUCU-UHFFFAOYSA-N 308.425 4.984 0 1 DJAF Clc1cncc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587959242 OBSJJOOQDLVEJE-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF COc1ccc(-c2nc3cccnc3c3c2Cc2ccccc2-3)cc1 1772648320 GYLXPNFTLQHCQZ-UHFFFAOYSA-N 324.383 4.877 0 1 DJAF Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1 1857563002 BPPBYUPUAFZCNN-UHFFFAOYSA-N 321.395 4.950 0 1 DJAF CC1=C(CC[C@H](C)CC(=O)O)[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1 2356405441 TWQHPFBUHOLJSR-FDRFZEDHSA-N 322.489 4.791 0 1 DJAF CC=C(C)C(=O)OC[C@@H]1CC[C@@H](C(C)C)c2cc(C)c(O)cc21 2356518599 VWGRLMRANJKGMI-HOTGVXAUSA-N 316.441 4.827 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC2 5648527 ODFCWXVQZAQDSO-NLWGTHIKSA-N 302.458 4.517 0 1 DJAF C(=C\[C@H]1CCCN(CCCOc2ccccc2)C1)\c1ccccc1 29327013 ZWINYGIASUUVGM-DDAIRQTISA-N 321.464 4.881 0 1 DJAF O=NCc1c(Cl)cc(-c2ccc(O)c(F)c2)cc1Cl 169719791 UTIDKOSUWOHLLT-UHFFFAOYSA-N 300.116 4.772 0 1 DJAF C/C1=C\C[C@@H](C(C)C)/C=C/[C@@](C)(O)C/C=C/[C@@]2(C)CC[C@@H]1O2 238752267 LXTMIBQQMKEULI-XYHMWUMOSA-N 304.474 4.800 0 1 DJAF CC(C)(C)c1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2n1 586887296 FZERWZAPKGPCIZ-FTIRYDQDSA-N 309.457 4.723 0 1 DJAF Cc1cc(Br)c2[nH]c(/C=C\c3ccsc3)nc2c1 587025393 JUAVXYLLFKQDIQ-IHWYPQMZSA-N 319.227 4.866 0 1 DJAF Cc1cncc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc12 587083722 HZROZXCPUXFZMQ-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Cc1cncc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c12 587145906 UVSVDUHDFOMNIX-UHFFFAOYSA-N 321.330 4.879 0 1 DJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2n1 587163018 ZDHCHFGAUVSZMK-ZIAGYGMSSA-N 309.388 4.666 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2cccc(F)c2[nH]1 587170665 UAQIUTQLWWNYMR-JTQLQIEISA-N 304.365 4.737 0 1 DJAF O=C(c1csc(-c2ccccc2)n1)c1coc2ccccc12 587280862 DRTSCBOFEZJYRN-UHFFFAOYSA-N 305.358 4.787 0 1 DJAF O=C(c1c(F)cccc1Cl)c1nccc2c1[nH]c1ccccc12 653784793 HAUQFYLHZJXMSJ-UHFFFAOYSA-N 324.742 4.740 0 1 DJAF Cc1cc(Cl)nc(CCCCCCCCCCCCN)n1 1772616103 TYRGZQRNTXYGRT-UHFFFAOYSA-N 311.901 4.841 0 1 DJAF C[C@@H]1c2ccccc2C[C@]2(C)c3[nH]c4ccccc4c3CCN12 2356285090 MWDNQZGEYJXHIY-SPLOXXLWSA-N 302.421 4.559 0 1 DJAF CC(=O)OC=CC(=COC(C)=O)CCC=C(C)CCC=C(C)C 2356384126 LGLHHRCOQKUINX-UHFFFAOYSA-N 320.429 4.983 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(C(=O)O)CC[C@H]12 2356695856 ZLZZZLNMOSWQFS-BHHKEHIISA-N 308.462 4.641 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4ccc(O)c(C)c4[C@H]3CC[C@]12C 2356790924 GEQWKABZOZMNRS-BWZHCXAASA-N 312.453 4.762 0 1 DJAF COc1ccc(-c2ccc(C(=O)NC(C)C)c3occc23)c(C)c1 61907625 DNBFUOSCXJQBGW-UHFFFAOYSA-N 323.392 4.555 0 3 DJAF C/C1=C/CC/C(C)=C/[C@H](O)C[C@@](C)(O)/C=C\[C@H](C(C)C)CC1 5132433 RIVKDDXPCFBMOV-NDQQFGIASA-N 306.490 4.783 0 1 DJAF CC(=O)Oc1cc2c(cc1C)C(=O)C[C@@]1(C)C(C)=CCC[C@@]21C 14613873 FOLSTNPYZCSLAZ-PMACEKPBSA-N 312.409 4.511 0 1 DJAF biogenic CCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 26745975 VGXUJXXKBNEKRI-JOTVOLILSA-N 314.469 4.868 0 1 DJAF C[C@@H]1N=CN(Nc2cccc(Cl)c2)[C@@H]1c1cccc(Cl)c1 29327238 VTYIEOYGVYUNIX-ZBEGNZNMSA-N 320.223 4.794 0 1 DJAF CCCCc1ccc(-c2ccc(OC)c([C@H]3C[C@@H]3CN)c2)cc1 84596953 YVJCHHXIUDANKJ-MOPGFXCFSA-N 309.453 4.767 0 1 DJAF CCC(=O)OCCCCCCCCCCCOc1cccnc1 84689544 PMBLLCVRCJOEOJ-UHFFFAOYSA-N 321.461 4.925 0 1 DJAF Fc1cc(Cl)cc2nc(CCc3cc4ccccc4o3)[nH]c12 586903814 OVLDTAZOSWUPEH-UHFFFAOYSA-N 314.747 4.887 0 1 DJAF Oc1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1 587145831 RLQGAEUEHAYPSH-UHFFFAOYSA-N 318.351 4.665 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1CCC(C(C)(C)C)CC1)O2 587405864 NUECYLPNRYGJSM-WTNGLUPJSA-N 315.457 4.764 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Cl)s1)CC2=O 587495345 QEHBKEALXNMLMY-ZDUSSCGKSA-N 322.813 4.766 0 1 DJAF Cc1ccnc2[nH]c(Cc3ccccc3Oc3ccccc3)nc12 587949635 JJAHADWAJZIKOM-UHFFFAOYSA-N 315.376 4.649 0 1 DJAF CNCC[C@@H](Oc1c(F)ccc2sccc12)c1ccccc1 1913135 JOTFHCCHLQSVEY-MRXNPFEDSA-N 315.413 4.770 0 1 DJAF CCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1 3608176 DTOBTMTUCDAZIZ-UHFFFAOYSA-N 304.773 4.630 0 1 DJAF CC(C)=CCN1C[C@@H](C)n2c(=S)[nH]c3cccc(c32)[C@@H]1C 26274108 QJPJZVQFAPXTPA-OLZOCXBDSA-N 301.459 4.603 0 1 DJAF Cc1ccc([C@@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)cc1 29135847 FFMUDELSZJEJKF-SFHVURJKSA-N 302.373 4.898 0 1 DJAF CCCCCNc1nc(SCCCC)nc2ncccc12 72181026 DUDXXVPNTUUIDZ-UHFFFAOYSA-N 304.463 4.519 0 1 DJAF Cc1ccc(Nc2nc3c4ccccc4nc-3c(O)s2)cc1 100831903 YDZWLCOCCHEGCD-UHFFFAOYSA-N 307.378 4.554 0 1 DJAF COc1cccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c12 587052976 WNFANIMMXSVFEH-UHFFFAOYSA-N 323.783 4.683 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)(CC(C)C)O2 587403189 KTCGXZWTPGHRPD-NRFANRHFSA-N 323.436 4.570 0 1 DJAF CC(C)n1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511043 CWEDMGSZISIFDD-IBGZPJMESA-N 309.409 4.654 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)NC1CCCCCC1 587627415 VLNIWIUKYUYDLM-UHFFFAOYSA-N 318.848 4.891 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3c[nH]c(C(=O)OC)c3)c(C)c2c1 587643351 DIUQZFNGVGZGMC-LLVKDONJSA-N 310.397 4.772 0 1 DJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C)cc(C)c2[nH]1 587926602 JOXOWLYRCFSAPI-OAHLLOKOSA-N 324.424 4.739 0 1 DJAF Clc1cccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)c1 1772630770 RDGFQYWOCKQMMU-UHFFFAOYSA-N 310.744 4.615 0 1 DJAF CC[C@@H](O)C=CC=CCC=CCC=CCC=CCCCC(=O)O 2356345194 LRWYBGFSVUBWMO-LJQANCHMSA-N 318.457 4.964 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CC(=O)O)CO 2356469703 XZCAMMNTVAQDPZ-QKLQHJQFSA-N 320.473 4.569 0 1 DJAF CC[C@@H](C)N1Cc2c(nc(-c3ccccc3)c3ccccc23)C1=O 13765063 DUBYMXGLJFCJOV-CQSZACIVSA-N 316.404 4.656 0 1 DJAF CCCCCCOc1ccc(C(=O)N[C@@H]2CCCC2(C)C)cc1 13864678 NGAKXCSSPYNSAS-GOSISDBHSA-N 317.473 4.954 0 1 DJAF C[C@H](CCO)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@H](O)CC2 15266632 RMOWAXMSIWFTHR-VOGPDBBUSA-N 308.506 4.699 0 1 DJAF biogenic O=C(O)CCCCCCC[C@@H]1C[C@H]2[C@H]1[C@H]1[C@H]2[C@@H]2[C@@H]3CC[C@H]3[C@@H]12 102184738 ZKKJRZDMLYQUNK-USVUUBPJSA-N 302.458 4.586 0 1 DJAF Cc1cnc(-c2ccccc2C(C)C)nc1NCc1cccnc1 169303095 KWIYHCJEZIDWSY-UHFFFAOYSA-N 318.424 4.583 0 1 DJAF Oc1ccc(C2(c3nc4cc(Cl)cc(Cl)c4[nH]3)CC2)cc1 586896745 WXUVZDZOEXVPQC-UHFFFAOYSA-N 319.191 4.655 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cc(OC)c(C)cc2[nH]1 587155446 LIUNXZUSPVUCFF-HNNXBMFYSA-N 314.360 4.549 0 1 DJAF Cc1cc(Cl)cc2c(CN(C)C)c(-c3ccc(O)cc3)[nH]c12 587624332 GUNAYTQVLBUNIW-UHFFFAOYSA-N 314.816 4.564 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CC=CCC2)N1 587824459 WXDDSWHKCSUKPH-GLKRBJQHSA-N 324.237 4.520 0 1 DJAF Nc1cc(Cl)ccc1-c1nc(-c2ccc(F)c(F)c2)cs1 587921922 BVSTVMPPZLQOEG-UHFFFAOYSA-N 322.767 4.991 0 1 DJAF COc1ccc2c(c1)[C@]1(CCCC[C@@H]1C(F)F)N(C(C)C)CC2 962085906 BWKJFMDYGQXMHR-VQIMIIECSA-N 323.427 4.612 0 1 DJAF COc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)[nH]2)cc1 1857542078 ALENXZROROKQMU-UHFFFAOYSA-N 318.298 4.771 0 1 DJAF Cc1ccc(C)c(OCCSc2nc3ccccc3[nH]2)c1C 1857639960 MKTMFNGBANSJPC-UHFFFAOYSA-N 312.438 4.659 0 1 DJAF C[C@@H]1C[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C 2356708495 RQHXQDMMFYGKGP-LSUUTMIJSA-N 304.474 4.976 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@H]1[C@]2(C)CCC[C@@]1(C)CO 5410537 NFEAIVZJRVEKFD-YZGWKJHDSA-N 302.458 4.518 0 3 DJAF biogenic,in-vitro O=C1c2ccccc2OC[C@H]1c1ccc(-c2ccccc2)cc1 84605028 SNRPVCFQOBNKRY-IBGZPJMESA-N 300.357 4.713 0 1 DJAF CC1=C(C(=O)Nc2ccsc2[C@@H](C)CC(C)C)CCCO1 103200419 NMMRRAKRULCVNX-LBPRGKRZSA-N 307.459 4.921 0 1 DJAF Cc1ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2c1 586895059 NACFVMGKJGUKPA-UHFFFAOYSA-N 314.388 4.698 0 1 DJAF Fc1cc(C(F)(F)F)c2[nH]c(-c3ccoc3C3CC3)nc2c1 586900588 BHMDYYXMSFYFAQ-UHFFFAOYSA-N 310.250 4.858 0 1 DJAF CC1(C)C([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587520603 ANPBDVZWAZJYDM-OAQYLSRUSA-N 312.453 4.972 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@@H]12)C[C@@]45C 2356474117 DBYBRADCKQFKPC-ADRYQLAVSA-N 316.485 4.818 0 1 DJAF Cc1ccc2nc(-c3ccco3)c(Cc3cccc(F)c3)n2c1 72102108 NWKYLULTQGAEFN-UHFFFAOYSA-N 306.340 4.633 0 3 DJAF Fc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1Cl 5594373 XXZLFXUSJMQDQL-HNNXBMFYSA-N 304.777 4.623 0 1 DJAF COc1ccc2[nH]c(C(=O)c3ccc(C(C)(C)C)cc3)cc2c1 13471008 XDTHJNZUSZVPCC-UHFFFAOYSA-N 307.393 4.705 0 1 DJAF O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1 13740819 XDGMPBUKARQUCK-UHFFFAOYSA-N 307.437 4.562 0 1 DJAF CSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1 13796374 DNDIDQDVFFMEAF-UHFFFAOYSA-N 308.472 4.879 0 1 DJAF C(=C/c1ccccc1)\CN1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2 27103681 IAERDBQBVRZFGA-ROORDGKBSA-N 314.432 4.943 0 1 DJAF CCCCC[C@H](CCCCc1ccc(O)c(OC)c1)OC(C)=O 59588608 PRDMIHPNLYATSW-QGZVFWFLSA-N 322.445 4.626 0 1 DJAF biogenic,in-vitro Fc1ccc(Cn2ccc3c4cc(Cl)ccc4nc-3c2)cc1 377816014 HCKKGSOMZJNNBU-UHFFFAOYSA-N 310.759 4.982 0 1 DJAF OCCCCCCCCCCCc1nc2ccc(F)cc2[nH]1 586894767 UHVDDFGYQJIWEO-UHFFFAOYSA-N 306.425 4.748 0 1 DJAF Oc1cccc(CCCCc2nc3cc4ccccc4cc3[nH]2)c1 586896840 ZMUOQUCMKXUQSZ-UHFFFAOYSA-N 316.404 4.987 0 1 DJAF FC(F)(F)[C@](F)(Cl)c1nc2cc(Cl)c(Cl)cc2[nH]1 587089763 HGRWEHLMZAYOLC-QMMMGPOBSA-N 321.488 4.793 0 1 DJAF Cc1cc2nc(/C=C/c3ccc(F)cc3F)[nH]c2cc1Cl 587150335 SHQRUKCJBQUUDL-HWKANZROSA-N 304.727 4.973 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc4ncccc4c3[nH]2)c1F 587150342 CMYHSMYOIJNKRP-OLZOCXBDSA-N 321.330 4.660 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 587160717 FQPDJRKNSWVIAJ-RKDXNWHRSA-N 324.252 4.530 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3cc(Cl)cc(C)c3[nH]2)c1 587932360 TUUWHNCXUDPADU-NSHDSACASA-N 314.816 4.880 0 1 DJAF Cc1ccccc1-c1ccc(Cc2nc3cc(F)cnc3[nH]2)cc1 587958629 CFMCJJWAAKXZFS-UHFFFAOYSA-N 317.367 4.663 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)Cc1ccc(C)cn1 963235686 XFYLXULMYNHRRJ-LAUBAEHRSA-N 308.469 4.505 0 1 DJAF COc1cc(/C(C)=C/C=C/C=C/C=C/c2ccco2)oc(=O)c1C 15265879 XVSFUQXNRYVANI-OAJXTGRCSA-N 324.376 4.779 0 1 DJAF CN(C)[C@H]1CCN2c3cc(Cl)ccc3Sc3cccc1c32 27996581 FHCDUCYADDSGEV-ZDUSSCGKSA-N 316.857 4.949 0 1 DJAF c1ccc([C@H]2CCC[C@@H]3c4[nH]c5ccccc5c4CCN23)cc1 35941225 ZPEMCDCOAWNLMW-WOJBJXKFSA-N 302.421 4.992 0 1 DJAF CC(C)(C)O[C@H]1CC[C@H]2[C@H]3CC[C@H](CCO)C[C@H]3CC[C@]12C 40712839 FCJFBYQAMNQGPO-PRNMCOSDSA-N 308.506 4.795 0 1 DJAF O=C1Nc2ccccc2Nc2cc(-c3ccncc3Cl)ccc21 63540154 BLUHZSPELLCJKH-UHFFFAOYSA-N 321.767 4.711 0 1 DJAF O[C@H]1CC[C@@](c2cc3ccccc3s2)(N2CCCCC2)CC1 100799686 XCRQRSQHLAPUGC-UWUNEBHHSA-N 315.482 4.517 0 1 DJAF Clc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1Cl 586882719 AJEIIAOJQBKFBJ-UASCKYALSA-N 322.239 4.733 0 1 DJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1 587114599 UZSDMRBBOSTUQJ-LLVKDONJSA-N 304.315 4.928 0 1 DJAF Cc1cncc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc12 587165429 VEXPTDYKUNYLJW-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1ccc2ncsc2c1 963099979 KDIKZBQTFLBNFC-HNAYVOBHSA-N 324.424 4.545 0 1 DJAF CCC=CCC=CCC=CC[C@@H](O)C=CC=CCCCC(=O)O 2356847554 OXOPDAZWPWFJEW-LJQANCHMSA-N 318.457 4.964 0 1 DJAF CN1[C@H]2CCC[C@H]1[C@@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)C2 253685433 IYBKEDHHRDRBQJ-WOZUAGRISA-N 319.448 4.526 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3c(OC)cc(OC)cc3[nH]2)cc1 586882032 RIUZSARPBJZXRJ-UHFFFAOYSA-N 324.424 4.935 0 1 DJAF Cc1cc2[nH]c([C@H](C)c3ccccc3C(F)(F)F)nc2c(C)n1 587098240 OXLFHYJHQXEGKK-SNVBAGLBSA-N 319.330 4.745 0 1 DJAF Cc1cncc2nc([C@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c12 587113473 KQRJBRSMDSYKKJ-SNVBAGLBSA-N 319.330 4.631 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3ccoc13)CC2=O 587484338 SXSKYYAICSRHKX-GOSISDBHSA-N 322.360 4.797 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(C)cnc(Cl)c2[nH]1 587951238 GIOIZWROHQDWNX-WXHSDQCUSA-N 321.852 4.966 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(F)c(F)c2[nH]1 587952327 OVOPDQYZZUHECB-SUNKGSAMSA-N 308.372 4.888 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC[C@@](C)(O)[C@]2(C)CC[C@H]1C 2356564158 KGKQMWYCRSQMPF-QQXMDYFESA-N 322.489 4.791 0 1 DJAF CC(=O)CC[C@@H]1[C@H](C[C@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C 2356598667 XBFZOHMYMWZROB-XKQJLSEDSA-N 316.441 4.551 0 1 DJAF CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@H](OC(C)=O)[C@@H](C)N12 2356646841 QFCXPIZNNLLXTL-AFYVEPGGSA-N 319.489 4.626 0 1 DJAF COc1cc(/C=C/c2ccc(O)cc2)cc2c1C=CC(C)(C)O2 13340542 FQMHTDGEFUNXNZ-SNAWJCMRSA-N 308.377 4.755 0 1 DJAF C[C@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@H]1CCC2=O 38482613 MRGZILIKEDFESE-XTBHHOAESA-N 320.860 4.654 0 1 DJAF Nc1scc(-c2cccc(Cl)c2)c1C(=O)c1ccccc1 43080700 WADULVBXLMEDRI-UHFFFAOYSA-N 313.809 4.882 0 1 DJAF COCCn1c(-c2ccc(C(C)C)cc2)nc2cccc(C)c21 58576080 YJNOCIALSZQSDZ-UHFFFAOYSA-N 308.425 4.782 0 1 DJAF Nc1nc(-c2ccccc2)nc2sc(Cc3ccccc3)cc12 96907778 YCJUYKBUDGJHNY-UHFFFAOYSA-N 317.417 4.531 0 1 DJAF CC[C@@H]1CC=C[C@@H]2[C@@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 253961443 YOTSGQVSOQZGGF-AFYVEPGGSA-N 321.420 4.582 0 1 DJAF CC(C)(C)c1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c1 586881294 VPGQGPXGUYAZBO-DHZHZOJOSA-N 320.392 4.625 0 1 DJAF O=C(c1cc(F)c(F)c(Cl)c1F)c1coc2ccccc12 587281039 QOJPRIFGIXVDDP-UHFFFAOYSA-N 310.658 4.735 0 1 DJAF [C-]#[N+]c1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587472527 JGRKIMKJRODBTG-FQEVSTJZSA-N 321.376 4.776 0 1 DJAF CC=C(C)c1cc(O)c(C)c(O)c1Oc1cc(C)cc(O)c1 2356855704 RSKUSVAJGZVWLB-UHFFFAOYSA-N 300.354 4.636 0 1 DJAF C[C@@H](C1=C(CCN2CCCC2)Cc2ccccc21)c1ccccn1 13493474 RZZNAYPGBUQODF-QGZVFWFLSA-N 318.464 4.681 0 1 DJAF CNCCSC1=Cc2ccccc2Oc2ccc(Cl)cc21 27554727 LQJNHUYUELHJJI-UHFFFAOYSA-N 317.841 4.896 0 1 DJAF CCCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C 28522168 XVBAMKSTUSFFIX-UHFFFAOYSA-N 310.445 4.555 0 1 DJAF CCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N12 38192566 QFCXPIZNNLLXTL-ZPHSHJAVSA-N 319.489 4.626 0 1 DJAF CO/C(=C\c1ccc(F)cc1)C(=O)Nc1ccc(C(C)C)cc1 73200126 HMZCGBXTUICPOE-PDGQHHTCSA-N 313.372 4.575 0 1 DJAF c1ccc(C2CCN(C3CCc4ccccc4CC3)CC2)cc1 163671269 DHMDOIVYRXIWRW-UHFFFAOYSA-N 305.465 4.814 0 1 DJAF C/C1=C/CC/C(C)=C/C[C@@H](C2=CC[C@H](C(C)(C)O)OC2)CC1 169356946 QYYYSRKHZDULBG-ARBPMHLPSA-N 304.474 4.946 0 1 DJAF CCc1oc2ccccc2c1-c1nc2c(F)cnc(Cl)c2[nH]1 586904656 XRGUQBNHQIYPQG-UHFFFAOYSA-N 315.735 4.726 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2c(Cl)ccnc2[nH]1 586962852 IEQJSQZBLZHVJZ-JTQLQIEISA-N 303.818 4.606 0 1 DJAF Cc1cc(Br)c2[nH]c(/C=C/c3ccsc3)nc2c1 587025394 JUAVXYLLFKQDIQ-NSCUHMNNSA-N 319.227 4.866 0 1 DJAF CC(=O)c1ccc2cccc(-c3cc4c5c(cccc5n3)CC4)c2n1 587213658 YRCQTEVQTLMGPV-UHFFFAOYSA-N 324.383 4.751 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1csc(Cl)c1)CC2=O 587492981 DUDPCRDHYFSSKJ-AWEZNQCLSA-N 322.813 4.766 0 1 DJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(Cl)cc2[nH]1 587928945 FCPNXUSKYIYYEH-UGSOOPFHSA-N 312.800 4.670 0 1 DJAF CCC[C@@H](c1nc2ccc(Br)c(O)c2[nH]1)C(C)C 587954559 ABSAMAQQZPJYJJ-SECBINFHSA-N 311.223 4.571 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@@H]1CC3(C)[C@H]4CC12C[C@H]43 2356429307 QWWXGARNBHQBCK-ZWQDENNKSA-N 316.485 4.818 0 1 DJAF C[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3C4=C(CC[C@H]32)[C@](C)(CO)CC4)CC1=O 2356873930 YKELUTWGCGLPTM-XMJHPVPBSA-N 316.485 4.517 0 1 DJAF Clc1ccc(Cn2cc(Cn3ccnc3)c3ccccc32)cc1 3648664 ULGBEQNTNFKWJX-UHFFFAOYSA-N 321.811 4.588 0 1 DJAF COc1ccc2cc(-c3cccnc3)ccc2c1-c1cccnc1 13674464 WJVGIZVLLTZNHY-UHFFFAOYSA-N 312.372 4.972 0 1 DJAF CNCC[C@@H](Oc1cccc2ccsc12)c1ccccc1F 28378118 AKEJOBKQFKYDFL-MRXNPFEDSA-N 315.413 4.770 0 1 DJAF O=C1c2ccccc2CC[C@H]1CC1CCN(c2ccccc2)CC1 53227575 PTCACPKCJXNQCA-IBGZPJMESA-N 319.448 4.738 0 1 DJAF CCOc1ccccc1-c1nc(CN(C)c2ccc(C)cc2)co1 72183469 JTLNORWGUAAKOD-UHFFFAOYSA-N 322.408 4.685 0 1 DJAF Oc1ccc(-c2ccc3c(O)cccc3c2)cc1C(F)(F)F 73141782 RBRJVQYANZHRMU-UHFFFAOYSA-N 304.267 4.937 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c12 587148891 BKUUVWUFVKLTKH-SECBINFHSA-N 322.742 4.943 0 1 DJAF O=C1C[C@](c2cccs2)(C2CC2)Oc2c1ccc1c2CCCC1 587529668 AQZRZBHOPMSOAG-HXUWFJFHSA-N 324.445 4.898 0 1 DJAF CN(C)C1C=CC(=C2C=CN(Cc3ccc(Cl)cc3)C=C2)C=C1 2356864576 VWSAKXINQBONKM-UHFFFAOYSA-N 324.855 4.536 0 1 DJAF CCOC(=O)[C@]1(CCCCCCCc2ccc(Cl)cc2)CO1 1853725 FAPSLWHWJOPJDV-SFHVURJKSA-N 324.848 4.555 0 1 DJAF CCSC[C@@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1 96914790 BUHYNSCVXFKNPC-CYBMUJFWSA-N 318.313 4.830 0 1 DJAF COc1ccc2nc([C@H](C)c3ccc(CC(C)C)cc3)[nH]c2c1 299832725 KHHLJPCCFDMJSN-CQSZACIVSA-N 308.425 4.922 0 1 DJAF CCCCC1CCC(c2nc3ccc(CCO)cc3[nH]2)CC1 586883883 HRXLTHQDQYEXPA-UHFFFAOYSA-N 300.446 4.562 0 1 DJAF c1ccc2oc(CCc3nc4cnc5ccccc5c4[nH]3)cc2c1 586907110 KJMYQRLFEMEFNP-UHFFFAOYSA-N 313.360 4.643 0 1 DJAF CCCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587810068 BUZGEQYZFRPMST-BMIGLBTASA-N 314.242 4.528 0 1 DJAF CSc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1 587951852 UILMQHGHIZBRRW-UHFFFAOYSA-N 310.422 4.883 0 1 DJAF COc1cc(OC)c2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2c1 587970150 ZUTOQVRFYOZOBY-VXGBXAGGSA-N 302.418 4.510 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H](CCCO)[C@@H](O)CC[C@@H]12 621430957 VDZZBWDUBJTRCE-OVDOOKCHSA-N 322.533 4.779 0 1 DJAF Cc1cc2c(c(C)nn2-c2ccccc2)c(C)c1Br 1772579478 VSTVXVCPWVMZSK-UHFFFAOYSA-N 315.214 4.713 0 1 DJAF O=C(O)CC1CCC2(CC1)CCN(c1ccccc1Cl)CC2 1772642775 SDSAFMLNHFPXQO-UHFFFAOYSA-N 321.848 4.592 0 1 DJAF O[C@H](c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1 61929247 OIRXSMKGKVEOGS-QGZVFWFLSA-N 307.374 4.638 0 3 DJAF OCCCCCCOc1cc(-c2ccccc2)c2ccccc2n1 27432358 RDTVBZOWXBRGPA-UHFFFAOYSA-N 321.420 4.833 0 1 DJAF CCc1cccc([C@@H]2NCc3c(Cl)cccc3-n3cccc32)c1 28468685 DLYNEMHBIKWZKQ-FQEVSTJZSA-N 322.839 4.886 0 1 DJAF c1ccc(CNCCCCOc2ccc3ccccc3c2)cc1 29132646 JAMSSABSCPKUKE-UHFFFAOYSA-N 305.421 4.789 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)C[C@H]2CC[C@H]1N2C 100742005 WZYNIEYWUWEBLZ-MLYOOKFZSA-N 313.485 4.530 0 1 DJAF C=Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1 216986510 ZQNRUUVTMQPTKT-UHFFFAOYSA-N 307.349 4.669 0 1 DJAF COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1 238809645 YOZPGOFMBRNJEQ-UHFFFAOYSA-N 321.376 4.879 0 1 DJAF CCc1ccccc1NC(=O)c1nc2c(C(C)(C)C)cccc2[nH]1 587241036 OPDGERHWOLMSDQ-UHFFFAOYSA-N 321.424 4.675 0 1 DJAF O=C(c1ccc(F)c(F)c1F)c1coc2ccc(Cl)cc12 587278473 ODHAOHRVZVBMSP-UHFFFAOYSA-N 310.658 4.735 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(C)(C)c1ccccc1)O2 587404103 VGNBZQOLMRHVPX-OAQYLSRUSA-N 323.436 4.669 0 1 DJAF Cc1ccc([C@@H]2CCC[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587405152 JKZDCFBKABZMOQ-UWJYYQICSA-N 321.420 4.557 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1c(C)cccc1C)CC2=O 587482683 PFRIEPVLIFKHCL-SFHVURJKSA-N 310.393 4.668 0 1 DJAF O=C1C[C@H](c2ccc3cc[nH]c3c2)Oc2c1ccc1c2CCCC1 587528207 XYXMXVQDFNVWQQ-HXUWFJFHSA-N 317.388 4.753 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(OC)cc2[nH]1 587952796 XJVORVRTRDOSBD-IFIJOSMWSA-N 302.418 4.618 0 1 DJAF FC(F)(F)Oc1ccc(SCSC(F)(F)F)cc1 39130258 NQIFJDCDSSVYRH-UHFFFAOYSA-N 308.268 4.888 0 1 DJAF Cn1ccc2c(N3CCCCCCC3)cc3c(c21)[C@H]1CC[C@@H]3O1 72137744 PWAJIQFOEXCAEU-ZWKOTPCHSA-N 310.441 4.855 0 1 DJAF CCC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)C[C@H]2CC[C@H]1N2C 253636929 WZYNIEYWUWEBLZ-AJYBTWMASA-N 313.485 4.530 0 1 DJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2c(O)cccc2[nH]1 587066434 NIQLLZHMHCSMGJ-UHFFFAOYSA-N 323.783 4.688 0 1 DJAF Cc1c(Cl)ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12 587084428 MGQIJQSEMZVPEG-UHFFFAOYSA-N 318.207 4.653 0 1 DJAF Cc1cc2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2c(C)n1 587175688 YFMVPURLYIZONC-UHFFFAOYSA-N 314.751 4.516 0 1 DJAF Cc1cc(F)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505920 QTZNBIOHUGAZQH-LJQANCHMSA-N 310.368 4.719 0 1 DJAF Cc1ccccc1NC(=O)c1c(C)[nH]c2cc(Cl)c(F)cc12 587631487 NWWBNDUTVMMXHF-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2ccccc2c1 653818646 NYHKKKJCGBYJBD-UHFFFAOYSA-N 315.420 4.812 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(F)c(C)c2C)N1 962939577 BOSBXTZKFDRXRK-VLIAUNLRSA-N 322.427 4.938 0 1 DJAF CC(C)=CCOc1ccc(NC(=O)Nc2ccccc2C)cc1 1772648748 OOGDSHADOXHEJJ-UHFFFAOYSA-N 310.397 4.984 0 1 DJAF COc1cc2c(cc1O)[nH]c1c3c(c(C)cc12)OC(C)(C)C=C3 15257207 CZZZOTXCAIDYOZ-UHFFFAOYSA-N 309.365 4.528 0 1 DJAF endogenous,in-man CNCC[C@H](Oc1cccc2ccsc12)c1ccccc1F 28378125 AKEJOBKQFKYDFL-INIZCTEOSA-N 315.413 4.770 0 1 DJAF FC(F)(F)c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1 36093109 GFAORPLVFWRVNE-MSOLQXFVSA-N 317.354 4.988 0 1 DJAF CN1[C@H](/C=C/c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1 36271632 IKYXUFYHDWVXST-HTNBDEJSSA-N 321.464 4.676 0 1 DJAF in-vivo FC(F)(F)c1cnc2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586879989 JXHPWYMLABPJMC-UHFFFAOYSA-N 317.314 4.911 0 1 DJAF Cc1ccc(SCc2nc3c(Cl)ccnc3[nH]2)c(C)c1 586963832 RKHNAPXBFURGEY-UHFFFAOYSA-N 303.818 4.520 0 1 DJAF c1ccc(N[C@H]2CCCc3c2nc2cccc4c2c3CC4)cc1 587210959 IUKPEDVBWWUHRM-IBGZPJMESA-N 300.405 4.823 0 1 DJAF O=C(c1c(F)cc(F)cc1F)c1coc2ccc(Cl)cc12 587278689 RGDMHLNHQNMKGF-UHFFFAOYSA-N 310.658 4.735 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3ccccc3c1)O2 587406188 QQWOGFMRLPITIJ-OAQYLSRUSA-N 317.388 4.611 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C)c2ccccc21 587478501 GJBIGHFRCSQBKG-ASSNKEHSSA-N 322.404 4.713 0 1 DJAF Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521814 GJPOQGGBCCQJDG-OAQYLSRUSA-N 306.405 4.754 0 1 DJAF Cc1c(-c2ccc(OCC(F)F)cc2)[nH]c2cc(F)ccc12 587634452 ZJFZOWGRGILEBU-UHFFFAOYSA-N 305.299 4.926 0 1 DJAF Cc1ccc(C)c(Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 587958886 LGBXSYHIUKTGLA-UHFFFAOYSA-N 322.305 4.928 0 1 DJAF Fc1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@@H]23)cc1 1772608371 MVEULVCEADXBPK-YZGWKJHDSA-N 316.379 4.692 0 1 DJAF CC1(C)[C@H]2CC[C@]3(C)c4occc4CC[C@H]3[C@@]2(C)CC[C@H]1O 2356789080 CVYOLNYXSHOROC-VKSPVCMPSA-N 302.458 4.697 0 1 DJAF CCc1cc(CCc2nc3c(F)cccc3o2)c(=S)[nH]c1C 13826399 AFORIMWHFCNSQW-UHFFFAOYSA-N 316.401 4.681 0 1 DJAF c1ccc(CC[C@H]2c3ccccc3O[C@H]2CN2CCCCC2)cc1 40585335 GARPLAIHIRVBJF-UNMCSNQZSA-N 321.464 4.650 0 1 DJAF Cc1cccc(-c2cc(NC[C@@H](C)c3ccccc3)ncn2)c1 82162121 DURKUYLJZFQLRE-MRXNPFEDSA-N 303.409 4.668 0 1 DJAF CC[C@]1(C)C[C@H]1c1nc2cc(Cl)cc(Br)c2[nH]1 586893711 YHNLVDZEKYQSBU-ISVAXAHUSA-N 313.626 4.882 0 1 DJAF COc1ccc([C@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587213817 LLSKZWOQLPLHEU-INIZCTEOSA-N 315.416 4.615 0 1 DJAF Cc1ccsc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531868 MXCKDQAAQNWCOK-LJQANCHMSA-N 312.434 4.816 0 1 DJAF CC[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587533260 PDMICQORNNHWSK-NRFANRHFSA-N 322.404 4.542 0 1 DJAF CC(C)(C)OC(=O)Nc1c(C2CCC2)[nH]c2cc(F)ccc12 587635539 MZEAIYZHZJPLGU-UHFFFAOYSA-N 304.365 4.922 0 1 DJAF CCCOc1cccc(Cc2nc3ccc(OC(C)C)cc3[nH]2)c1 587778098 HGRBAZJBFKZYFA-UHFFFAOYSA-N 324.424 4.730 0 1 DJAF COc1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587967288 GLJSWDUDECHHBL-FMIVXFBMSA-N 300.361 4.895 0 1 DJAF O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)N1CCCCC1 1772652301 HLHASNXJDISXQM-UHFFFAOYSA-N 321.380 4.513 0 1 DJAF c1ccc(Nc2nc(-c3nc4ccccc4s3)cs2)nc1 1911571522 IQFSOWQCYJTBKJ-UHFFFAOYSA-N 310.407 4.558 0 1 DJAF CC=C(C)C(=O)OCc1c2ccoc2c(OC)c2cccc(C)c12 2356553540 DUKIOLILHPWESN-UHFFFAOYSA-N 324.376 4.912 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cc(O)cc4[C@@H]3CC[C@@]12C 2356790042 FAPSSVCVOXAHBA-SYGLAOGMSA-N 312.453 4.762 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(C)cc(O)c4[C@@H]3CC[C@@]12C 2356827427 HQKHIGQZNRPEHK-YKGACUOXSA-N 312.453 4.762 0 1 DJAF C[C@@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21 13738225 ICCKEQYPLWYEKK-MRXNPFEDSA-N 301.433 4.954 0 1 DJAF Clc1ccc([C@@H](c2cc3ccccc3o2)n2ccnc2)cc1 49088185 FOEQEUXVWSHARQ-SFHVURJKSA-N 308.768 4.920 0 1 DJAF S=C(NCCc1ccccc1)c1ccc(Cl)cc1Cl 98085606 MEEBQFNJKQIYFK-UHFFFAOYSA-N 310.249 4.501 0 1 DJAF C/C=C/CCCCCCCCC(=O)[C@H]1C(=O)O[C@@H](C)C[C@@H]1C 138701187 IWYMSCITVORDAJ-QOSFWDOTSA-N 308.462 4.840 0 1 DJAF C/C1=C/C=C(/C(C)C)[C@@H](O)[C@H](O)/C(C)=C/CC/C(C)=C/CC1 238757735 LBNWKNLAXODPTN-RVAQTOAISA-N 304.474 4.704 0 1 DJAF Cc1ccc(SCc2nc3ccc(F)c(C)c3[nH]2)c(C)c1 586963937 RPULMYPOINQEAV-UHFFFAOYSA-N 300.402 4.920 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1CC)CC2=O 587483273 QANROTVIGMVOKN-DJJJIMSYSA-N 302.414 4.649 0 1 DJAF CCc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524207 LFJXLNBCWYTHNS-HXUWFJFHSA-N 306.405 4.834 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(OC)cc2[nH]1 587952799 XJVORVRTRDOSBD-QEORTHHSSA-N 302.418 4.618 0 1 DJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(Br)cc(F)c2[nH]1 587966964 IUMMPBGUMVYXCJ-PSASIEDQSA-N 309.182 4.534 0 1 DJAF CC1=CCC[C@H](C)CC(=O)[C@]2(C)CC(=O)[C@@H](C(C)C)[C@@H]2CC1 2356538638 MCBCZGAOIAWLBI-CPLUKWAASA-N 304.474 4.970 0 1 DJAF Cc1ccc2nc(-c3ccco3)c(NCc3ccccc3)n2c1 319773 VXSVUEQPIRIKFB-UHFFFAOYSA-N 303.365 4.515 0 1 DJAF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 6795894 OZUIPNMWFGWFOM-STOLFRJFSA-N 304.474 4.613 0 1 DJAF biogenic O=c1cc(-c2ccccc2)c(-c2ccccc2)nn1C1CCCC1 13470387 VARIPBRBEAUYRV-UHFFFAOYSA-N 316.404 4.692 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@@H]1C(C)(C)C(=O)CC[C@@]21C 14768490 AOHUEFCBXPOOLQ-UZLBHIALSA-N 300.442 4.725 0 1 DJAF biogenic CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1 14945866 XCMMYOKHRXXUKN-UHFFFAOYSA-N 305.333 4.752 0 1 DJAF O=C(O)Cc1ccccc1Nc1c(Cl)cc(F)cc1Cl 26401467 ZEYUPKBSCVGTMF-UHFFFAOYSA-N 314.143 4.503 0 1 DJAF CNCC[C@@H](Oc1cccc2sc(F)cc12)c1ccccc1 28378151 XRNUTAPACJFQQW-OAHLLOKOSA-N 315.413 4.770 0 1 DJAF CCN(CC)C(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC 29317585 SIFRNIKXOQTMAC-VXEDOPDNSA-N 323.521 4.979 0 1 DJAF CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 29321259 LUOOAAZGJZAWFG-YOEHRIQHSA-N 305.343 4.892 0 1 DJAF CC1(C)C[C@H](O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]2C1 29483032 FSEVJOAEQZAUQH-JLCRNFDHSA-N 314.469 4.635 0 1 DJAF O=C(c1ccccc1)[C@H](OCc1ccccc1)c1ccccc1 34160111 XVFXMRHAXWDKSU-OAQYLSRUSA-N 302.373 4.827 0 1 DJAF CC(C)c1csc(-c2nnc(-c3ccc(Cl)cc3)o2)n1 49112242 YXUYDEOJQVPMTN-UHFFFAOYSA-N 305.790 4.637 0 1 DJAF Oc1cc(Nc2cccnc2)cc(-c2ccnc3ccccc23)c1 66102626 RMRUNLNPGULFBS-UHFFFAOYSA-N 313.360 4.746 0 1 DJAF COc1c(C(C)C)ccc2c1CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C 238756710 JSUPHJSYWDZOIC-WAOWUJCRSA-N 316.485 4.820 0 1 DJAF C/C(=C\C(=O)O)[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O1 238772865 IHFQYDMTHUFNRO-TXQFFYKVSA-N 320.473 4.808 0 1 DJAF C[C@H]1CCO[C@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)C1 586917636 UDVYTGYCGMHNOQ-LIRRHRJNSA-N 322.408 4.630 0 1 DJAF Clc1ccc(-c2cnccc2-c2nc3ccccc3[nH]2)cc1 587076793 OQXXNNGGHFFWBT-UHFFFAOYSA-N 305.768 4.945 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](c3ccccc3)C1)O2 587407829 LJLDEQJPFXHBER-IIBYNOLFSA-N 321.420 4.639 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](CC(C)C)C1)CC2=O 587485297 UOMHLKQPQWZLRX-JLTOFOAXSA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C(C)C)C1)CC2=O 587486054 WWEBPFORZGARKY-XOBRGWDASA-N 316.441 4.895 0 1 DJAF CCCOc1cccc(Cc2nc3cc(Cl)cc(F)c3[nH]2)c1 587777663 BORPMSQLYHQKLH-UHFFFAOYSA-N 318.779 4.735 0 1 DJAF C[C@]1([C@H]2CCCS2)NCCc2cccc(-c3ccccc3)c21 962665076 IWCGNFJHDRJSEK-UYAOXDASSA-N 309.478 4.610 0 1 DJAF CCCCN1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1 1857574864 JZDAXBWFVCWENT-UHFFFAOYSA-N 320.546 4.571 0 1 DJAF CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C 12496221 JBSVQUOGNMYMSF-HAXSJCRZSA-N 320.517 4.736 0 1 DJAF endogenous,in-man CC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)CCN(C)[C@@H]12 15217251 NUWYFFDZPIGJJO-SFTDATJTSA-N 310.485 4.729 0 1 DJAF biogenic,in-vivo CSc1nnc(-c2ccccc2SCc2ccccc2)o1 28470389 JCOUZGYNXJKGNK-UHFFFAOYSA-N 314.435 4.751 0 1 DJAF CCOC(=O)SCCOc1ccc(Oc2ccccc2)cc1 29331641 HZMLHQJAAGKRTM-UHFFFAOYSA-N 318.394 4.747 0 1 DJAF CCCCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3 36294355 DINTXTDBANVGIA-HMXCVIKNSA-N 313.485 4.554 0 1 DJAF Cc1ccc(O[C@H](Cn2ccnc2)c2ccc(Cl)cc2)cc1 40395417 ABSDUJJVZAVKOL-GOSISDBHSA-N 312.800 4.665 0 1 DJAF CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(OC(C)(C)C)cc13 101176417 HWTLPRHSBYNYIX-QFUCXCTJSA-N 313.485 4.552 0 1 DJAF CC[C@H](C(C)=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587107758 VEDSOKUGHQELNU-CYBMUJFWSA-N 315.372 4.529 0 1 DJAF O=C1c2ccccc2-c2cc(-c3cccc(O)c3)nc3cccc1c23 587207646 UMCDKMYYXWRQFM-UHFFFAOYSA-N 323.351 4.819 0 1 DJAF FC(F)(F)c1ccccc1Cc1cc2c3c(cccc3n1)CC2 587210194 JBUZXCGPPJJIDL-UHFFFAOYSA-N 313.322 4.943 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CC=CCC2)N1 587822225 JHSRIHZQGXZJTJ-OHUAYANFSA-N 324.237 4.520 0 1 DJAF CC1(C)Cc2ccccc2[C@]12c1c(F)cccc1C[C@H]1CCCN12 963107166 KKHGIFKAUMGUEQ-VGSWGCGISA-N 321.439 4.672 0 1 DJAF CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2F)c1 1772639614 RXHNZNUODRWUCH-UHFFFAOYSA-N 314.360 4.815 0 1 DJAF CO[C@@H](CC[C@@H](C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)C 29307276 COLVNRBPYVVHCL-ICWMHSNMSA-N 310.478 4.918 0 1 DJAF c1ccc(-c2csc3c2-n2cccc2[C@H]3N2CCCC2)cc1 31862497 OIIGPQKNFGHEGO-GOSISDBHSA-N 306.434 4.704 0 1 DJAF COc1ccc([C@@](C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1 38538131 CLWPGAGULOCRHB-PKHIPVCBSA-N 300.442 4.986 0 1 DJAF CCO[C@@H](c1ccc(Cl)cc1)[C@@H](SC(C)C)n1ccnc1 45356736 NDYIEXPEQXABQD-JKSUJKDBSA-N 324.877 4.955 0 1 DJAF CCCCC(=O)O[C@H](Cn1ccnc1)c1ccc2ccccc2c1 49111027 LBRIMQWMLQYWPX-LJQANCHMSA-N 322.408 4.511 0 1 DJAF c1ccc(Sc2ccc(-c3nc4cc[nH]cc-4n3)cc2)cc1 100969920 LKHNDJFGCVJCJY-UHFFFAOYSA-N 303.390 4.728 0 1 DJAF Cc1cc(Cl)cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883038 FHOWFZGIUILLOE-MMNXLFCMSA-N 300.833 4.993 0 1 DJAF Cc1cc2nc([C@H]3SCCc4sccc43)[nH]c2cc1C 587037710 XKBIBBIYXWAMBL-HNNXBMFYSA-N 300.452 4.620 0 1 DJAF Fc1ccc(/C=C/c2nc3cnc4ccccc4c3[nH]2)c(F)c1 587152060 YLHWHGKLAAIIHG-SOFGYWHQSA-N 307.303 4.560 0 1 DJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(Cl)c(F)cc2[nH]1 587194879 CNPBDMNPUZZELY-JTQLQIEISA-N 317.795 4.573 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](c3ccccc3)C1)O2 587407820 LJLDEQJPFXHBER-HRAATJIYSA-N 321.420 4.639 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C(C)C)C1)CC2=O 587486050 WWEBPFORZGARKY-VLIAUNLRSA-N 316.441 4.895 0 1 DJAF Cc1oc2cc3oc(=O)cc(Cc4ccccc4)c3cc2c1C 1772650259 VBFICUWIHXWMDX-UHFFFAOYSA-N 304.345 4.747 0 1 DJAF COc1cc2c(cc1O)CC[C@@]21SCc2ccccc2S1 2356321682 KTLDECQXGYBBRT-KRWDZBQOSA-N 316.447 4.539 0 1 DJAF COC(=O)CCc1ccc(OCC=C(C)CCC=C(C)C)cc1 2356519582 IFTYVSGAAVELEY-UHFFFAOYSA-N 316.441 4.864 0 1 DJAF COc1cc(C(C)=CC=CC=CC=Cc2ccc[nH]2)oc(=O)c1C 2356562245 RDIURKHAMYGJAX-UHFFFAOYSA-N 323.392 4.514 0 1 DJAF CN(C/C=C/c1ccccc1)C(=O)c1cccc2ccccc12 28247087 SBEMKRGMKCTYEE-DHZHZOJOSA-N 301.389 4.625 0 1 DJAF O=C(CCCCCCc1ccccc1)c1noc(-c2ccco2)n1 40834277 HYCVSYJEYQVTPQ-UHFFFAOYSA-N 324.380 4.706 0 1 DJAF Clc1cccc(Oc2ncccc2C2CCNCC2)c1Cl 45373889 GRMXPWKSNKSJGL-UHFFFAOYSA-N 323.223 4.648 0 1 DJAF CCc1cc(OCc2nc3cc(C)cc(C)c3[nH]2)ccc1Cl 587052911 SUPPQHBFQNWHBS-UHFFFAOYSA-N 314.816 4.975 0 1 DJAF Cc1c(Cl)ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c12 587148065 FIQUZWACHHOLPQ-CLTKARDFSA-N 304.727 4.973 0 1 DJAF Clc1ccc2c(c1)NCCc1c-2nc2cccc3c2c1CC3 587209423 PEFHPPNGNWCHEG-UHFFFAOYSA-N 306.796 4.622 0 1 DJAF O=C1C[C@]2(CCC[C@H](C3CC3)C2)Oc2c1ccc1c2CCCC1 587522121 FELVFLZQJCMDPD-HRAATJIYSA-N 310.437 4.870 0 1 DJAF CC1=CCCC(C)=CC[C@H](C(C)(C)O)CC[C@](C)(O)C=CC1 2356675780 FCDLTPAUPWEQQW-AZUAARDMSA-N 306.490 4.928 0 1 DJAF CCCCc1cc(OC)c2c(C)ccc(C)c2c1OC(C)=O 5831932 SXSFNBJBVSRXOE-UHFFFAOYSA-N 300.398 4.733 0 1 DJAF CC(=O)Oc1cc2c(cc1C)C(=O)C[C@]1(C)C(C)=CCC[C@@]21C 14613874 FOLSTNPYZCSLAZ-VQTJNVASSA-N 312.409 4.511 0 1 DJAF biogenic CN1[C@H]2CCC[C@@H]1[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)C2 36177402 IYBKEDHHRDRBQJ-UWHLTILDSA-N 319.448 4.526 0 1 DJAF FC(F)(F)c1cncc(Cc2ccc(-c3ccccc3)nc2)c1 96282870 QLDCQMQOZTWXGF-UHFFFAOYSA-N 314.310 4.753 0 1 DJAF N[C@H]1CC[C@H](Nc2nc(-c3ccccc3)cc3ccccc23)CC1 101798693 XWCMMCMOYUXWAP-HDICACEKSA-N 317.436 4.584 0 1 DJAF Oc1ccc(C(=C2Cc3ccccc3C2)c2ccc(O)cc2)cc1 584905375 GYIQBNATKDEJGJ-UHFFFAOYSA-N 314.384 4.699 0 1 DJAF in-vitro CSc1ccc2c(c1)CCc1c-2nc2cccc3c2c1CC3 587216459 BTPBBUVLPXLPOE-UHFFFAOYSA-N 303.430 4.821 0 1 DJAF Cc1ccccc1NCc1ccc(CNc2ccccc2C)nc1 1857534442 QZDXMIKHQJYDFR-UHFFFAOYSA-N 317.436 4.923 0 1 DJAF COc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1 1857545800 DSEBSOFOVQJJPG-UHFFFAOYSA-N 324.449 4.527 0 1 DJAF COC(=O)c1[nH]c2ccccc2c1-c1ccc(C(F)(F)F)cc1 1857594105 OXCBRUVTBGSNFW-UHFFFAOYSA-N 319.282 4.640 0 1 DJAF FC(F)(F)c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1 29233774 GFAORPLVFWRVNE-ROUUACIJSA-N 317.354 4.988 0 1 DJAF CCCN(CCC)[C@H]1CCc2cc(Cl)c(O)c(Cl)c2C1 29344864 OCZYHOWFBDWORG-LBPRGKRZSA-N 316.272 4.678 0 1 DJAF c1ccc([C@@H]2CCC[C@@H]3c4[nH]c5ccccc5c4CCN23)cc1 35941224 ZPEMCDCOAWNLMW-VQTJNVASSA-N 302.421 4.992 0 1 DJAF CC(C)CCOc1c(CCC(C)C)c(=O)[nH]c2ccccc12 49070235 NLTSIROGGMLXHG-UHFFFAOYSA-N 301.430 4.542 0 1 DJAF CN1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 169333264 WRWCUBZPEPXNEE-UUNCMCMBSA-N 302.421 4.913 0 1 DJAF CCOCc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)o1 586902259 CYIBGIFDCGGAGP-UHFFFAOYSA-N 311.168 4.666 0 1 DJAF CC(C)(C)c1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2n1 587041736 DRZPMKRLEIUWTJ-CQSZACIVSA-N 309.438 4.645 0 1 DJAF Cc1cnc2[nH]c([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2c1 587049467 LTSJRBPQVXICGX-ZJUUUORDSA-N 318.207 4.844 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCC[C@H](C)C1)CC2=O 587476678 ACXNBTUJMMFJSC-JCGVRSQUSA-N 302.414 4.505 0 1 DJAF Cc1cc2nc(COc3cccc(OCC(C)C)c3)[nH]c2cc1C 587566026 PUXRSDNTNSEURX-UHFFFAOYSA-N 324.424 4.794 0 1 DJAF Cc1c(-c2cc(C(=O)O)ccc2F)[nH]c2cc(Cl)c(F)cc12 587629736 ZPRJIXCUJSHIGH-UHFFFAOYSA-N 321.710 4.773 0 1 DJAF CC(C)=CCCC(C)=CCOc1cc(O)c2ccc(=O)oc2c1 2356391062 IMUPQGLYMLQRFJ-UHFFFAOYSA-N 314.381 4.570 0 1 DJAF CC1=C[C@H](O)CC(CO)=CC[C@H]2CCC(C)=C(CC1)C2(C)C 2356512828 GCPPQPWPLQETFO-MSOLQXFVSA-N 304.474 4.539 0 1 DJAF O=C(NC1(c2cc3ccccc3s2)CCCCC1)C1CCC1 1657611 KNTDRKOTMXQBBQ-UHFFFAOYSA-N 313.466 4.977 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(CO)CCCC(C)(C)[C@H]1CC2 13302368 NKGGFTFDYGTUSL-UYAOXDASSA-N 302.458 4.518 0 1 DJAF biogenic CN1CCC2(CC1)S[C@@H](c1ccc(F)cc1)c1ccccc12 27880347 RPVCEDKJLQODEW-SFHVURJKSA-N 313.441 4.583 0 1 DJAF COc1ccc(/C=C/[C@H](O)c2ccccc2O)cc1CC=C(C)C 28653787 NMVRTXIMJQCINE-JTPHSUOKSA-N 324.420 4.656 0 1 DJAF CCC/C(=C\Cl)C/C=C/CCC(=O)NCCc1ccccc1 73199031 OJYMBSRQFFWVDQ-DYLVBWQHSA-N 319.876 4.995 0 1 DJAF Clc1ccc2c(c1)C[C@H](c1nc3ccc4c(c3[nH]1)CCCC4)O2 587081107 SEWSWGMHGSENFF-QGZVFWFLSA-N 324.811 4.771 0 1 DJAF FC(F)n1c(-c2cc3c4c(cccc4n2)CC3)nc2ccccc21 587210239 KTZWTCKJSOJPNC-UHFFFAOYSA-N 321.330 4.745 0 1 DJAF Oc1cc(C(F)(F)F)ccc1-c1cc2c3c(cccc3n1)CC2 587210262 LWCUMAVVMXJONY-UHFFFAOYSA-N 315.294 4.725 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1C1CCCCC1)O2 587389060 DZGULGZLSITLOS-LJQANCHMSA-N 324.424 4.590 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C(C(C)C)C(C)C)CC2=O 587479303 CYLBDPRWPANHEP-QGZVFWFLSA-N 304.430 4.607 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3[nH]ccc13)CC2=O 587488450 ZSVSQXLBVZTJKP-LJQANCHMSA-N 321.376 4.533 0 1 DJAF CSc1nn2cc(-c3cc4c(C)cc(C)cc4o3)nc2s1 653667567 QFGCDALEIDJTDD-UHFFFAOYSA-N 315.423 4.543 0 1 DJAF O=C(c1ccccc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 12563857 AEXJVZXMUPLZTQ-ZPVISIIKSA-N 319.242 4.603 0 1 DJAF COc1ccc2c(CCCCN3CCC[C@@H](C)C3)cccc2c1 13678075 DOEKOULZSDVJFB-QGZVFWFLSA-N 311.469 4.903 0 1 DJAF c1ccc(C2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1 13744973 UTWBPURYALKZBN-UHFFFAOYSA-N 316.448 4.857 0 1 DJAF Cc1ccc([C@H](c2ccc(-n3cccc3)cc2)n2ccnc2)cc1 28239655 BUXUQZIAKIIPQO-OAQYLSRUSA-N 313.404 4.620 0 1 DJAF CC(C)N[C@@H]1CCC[C@H](Nc2ccnc3cc(Cl)ccc23)C1 29052664 HFVIXALFEXYGMK-CABCVRRESA-N 317.864 4.609 0 1 DJAF CCCCC[C@@H]1CCCC[C@H]1N(C)c1ncnc2[nH]ccc12 66252274 RZSNEVHHIPCCOX-GDBMZVCRSA-N 300.450 4.533 0 1 DJAF CCOc1ccc(C(=O)c2ccc3ccccc3c2)cc1OCC 73169250 RVTOPRDKBOHSBC-UHFFFAOYSA-N 320.388 4.868 0 1 DJAF Cc1ccccc1-c1nc(C(=O)OCCC2CCCCC2)co1 82075057 FKSGIPLMCMPMBW-UHFFFAOYSA-N 313.397 4.777 0 1 DJAF C/C(=C\CO)CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 169603708 LEOHDQKUMQKLMP-BVVYIIRBSA-N 308.506 4.699 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2ccc(Cl)nc2[nH]1 587170234 LXUJWFTYDAUABU-SECBINFHSA-N 321.808 4.646 0 1 DJAF Fc1ccc(-c2[nH]c3cccc(F)c3c2-c2ccncn2)cc1 587634808 RYJZEUIHUOGGJM-UHFFFAOYSA-N 307.303 4.570 0 1 DJAF C[C@@H](CCCCC=CCCCCc1cccnc1)CN(C)O 2356397326 MLTMTHGHTQTYGK-SFHVURJKSA-N 304.478 4.868 0 1 DJAF CC1=Nc2ccc(C)cc2/C1=C/NNc1nc2ccccc2s1 13125680 ROCXVRSDVRRRKV-GXDHUFHOSA-N 320.421 4.668 0 3 DJAF FC(F)(F)c1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21 29232288 SHCOLCHGMWDOLN-SJLPKXTDSA-N 317.354 4.988 0 1 DJAF CC1=C(CC/C(C)=C\CO)[C@@]2(C)CCC[C@](C)(CO)[C@@H]2CC1 85992174 FRYRJVDSUKOBCX-UBPBEJRESA-N 306.490 4.621 0 1 DJAF CCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21 96938360 SMIQBGJYAHZANN-UHFFFAOYSA-N 310.397 4.556 0 1 DJAF [17F]CC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 101653618 LDFPQKADFLEDQV-XDAULADESA-N 323.431 4.609 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3ccco3)c1)O2 587412045 LSECCNRTUIKIAA-IBGZPJMESA-N 319.360 4.544 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C[C@@H](C)c1ccccc1)CC2=O 587487974 HFYSCWHMNKSONT-ZBFHGGJFSA-N 324.420 4.872 0 1 DJAF Cc1ccc2c(c1)CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587521366 BXZPZBHAERYAQK-JOCHJYFZSA-N 318.416 4.681 0 1 DJAF CCOC(=O)c1c(-c2ccc(F)c(C)c2)[nH]c2cccc(F)c12 587634535 IYLBYWAUWBVCOR-UHFFFAOYSA-N 315.319 4.598 0 1 DJAF Cc1cccc2sc(-n3nc4cc3Oc3ccc(F)cc3-4)nc12 587876653 SLXXZSVBYPGYMR-UHFFFAOYSA-N 323.352 4.702 0 1 DJAF Cn1c(-c2ccccc2)nc2cnc(-c3cccc(Cl)c3)cc21 1857593163 BODNFJVHGAVXQC-UHFFFAOYSA-N 319.795 4.956 0 1 DJAF C[C@H]1C[C@@H](C(=O)Nc2nc3ccccc3s2)CC(C)(C)C1 1857766006 IOQFLVZDQRVGFW-NWDGAFQWSA-N 302.443 4.697 0 1 DJAF CC[C@H](C)C(=O)OC[C@H]1CC[C@@H](C(C)C)c2cc(C)c(O)cc21 2356388372 CGPROJJEVLQAID-IMJJTQAJSA-N 318.457 4.907 0 1 DJAF CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(SC)c3c2C1 13741724 YGRQUNNODUOAHB-OAHLLOKOSA-N 316.514 4.869 0 1 DJAF N#[N+]c1ccc(-c2ccc(C3=CSC4=NCCN34)cc2)cc1 40934814 WUJHXYSDEBCTOW-UHFFFAOYSA-N 305.386 4.555 0 1 DJAF c1ccc2c(c1)CCN2CCCCCCN1CCc2ccccc21 43016821 XDFSCRKZQFXHBV-UHFFFAOYSA-N 320.480 4.672 0 1 DJAF CCOC(=O)C1=C(C)N(c2ccccc2)C=C[C@@H]1c1ccccc1 52566332 WPODSHHYISCZKA-LJQANCHMSA-N 319.404 4.641 0 1 DJAF Cc1cc(NC2CCCCCCCCCCC2)n2ncnc2n1 71294302 KWTZRAULBUONRT-UHFFFAOYSA-N 315.465 4.518 0 1 DJAF CCS[C@H](CC(=O)c1ccccc1)c1ccc(OC)cc1 72115057 XXDCATIIZPFAFR-GOSISDBHSA-N 300.423 4.762 0 1 DJAF CCOc1ccc(-c2cc(OC)c3ccccc3n2)cc1OCC 73387207 YPTJSQFBBUSASK-UHFFFAOYSA-N 323.392 4.708 0 1 DJAF Cc1n[nH]c2c1[C@@H](c1ccccc1)C1=C(O)CC(C)(C)CC1=N2 100641968 RMOGVYWVBUZBNW-MRXNPFEDSA-N 307.397 4.568 0 1 DJAF O=C1CC(=O)CC(c2cccc(Oc3ccc(Cl)cc3)c2)C1 102925175 BOOREBUXFMWSKV-UHFFFAOYSA-N 314.768 4.538 0 1 DJAF CC(C)=CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 196175035 HOXANYZGDSXVJG-UHFFFAOYSA-N 306.361 4.805 0 1 DJAF C/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(\C(C)C)CC1 238786479 KIEHDNJPINPWIM-KEGGYEJOSA-N 306.490 4.617 0 1 DJAF Cc1cc(Cl)ccc1OCCCc1nc2cccc(C)c2[nH]1 587066074 HDLIETFJELXPPI-UHFFFAOYSA-N 314.816 4.845 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3cc[nH]c3c1)CC2=O 587478793 BTSBLJWMAINEPL-IBGZPJMESA-N 321.376 4.533 0 1 DJAF CC[C@H](C)C[C@]1(CC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962625067 MEBMKDALRUUBQA-AUSJPIAWSA-N 319.489 4.622 0 1 DJAF Cc1ccc(-c2ccc(F)cc2)c(NCCCn2cnc(C)c2)c1 1772594121 JVEAECJJAIFJNP-UHFFFAOYSA-N 323.415 4.808 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC[C@H](O)C(C)=C[C@@H]1O 2356463110 OXWXNRAARMNGON-LEAZDLGRSA-N 306.490 4.783 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC(=O)CC(C)(C)[C@H]1CC2 13302102 WESICSBSAXPWBW-UYAOXDASSA-N 300.442 4.725 0 1 DJAF biogenic COc1cc2c(cc1C(C)C)CC[C@@H]1C(C)(C)CCC[C@@]1(O)C2 14515180 VYTJHRLRPJAMJT-TZIWHRDSSA-N 316.485 4.865 0 1 DJAF biogenic C[C@@H]1C[C@H](Nc2cc(-c3ccc(F)cc3)ncn2)CC(C)(C)C1 82162422 PYYRTIBCYJRROZ-CJNGLKHVSA-N 313.420 4.909 0 1 DJAF Oc1c(-c2cc3c4c(cccc4n2)CC3)ccc2c1CCCC2 587215280 FBHFAMWUMCNIMK-UHFFFAOYSA-N 301.389 4.585 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccccc1)CC2=O 587491264 VJQRBHCMDIMOMD-HXUWFJFHSA-N 310.393 4.615 0 1 DJAF O=C1C[C@H](CCc2ccccc2F)Oc2c1ccc1c2CCCC1 587501897 GMVCFIFIYJRDFW-INIZCTEOSA-N 324.395 4.671 0 1 DJAF Fc1cc(Cl)cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951450 LEAFOVGUUJXMLB-UHFFFAOYSA-N 316.763 4.954 0 1 DJAF C/C(=C\c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C1CCCCC1 587967489 KLGCATYOYBSEAO-JXMROGBWSA-N 320.339 4.868 0 1 DJAF Cc1cc2c(cc1F)[C@H](Cc1ccc(C(C)(C)C)cc1)NCC2 962141376 BZPRABRPHBVXGG-FQEVSTJZSA-N 311.444 4.861 0 1 DJAF CCC[C@]1(CCc2ccccc2)NCCc2ccc(F)c(C)c21 962300572 PSMLQVDHCDXYOV-OAQYLSRUSA-N 311.444 4.908 0 1 DJAF Cc1ccc2ccccc2c1[C@@H](O)c1nc(-c2ccccc2)c[nH]1 61895904 UXEUZHORDAEVSE-HXUWFJFHSA-N 314.388 4.620 0 3 DJAF C[C@H](Cc1ccc2ccccc2c1)NCCCc1ccccc1 13736024 QHLJHFBANMLCGX-GOSISDBHSA-N 303.449 4.993 0 1 DJAF C/C1=C\CC[C@H](C)CC(=O)[C@@]2(C)CC(=O)[C@@H](C(C)C)[C@@H]2CC1 34383316 MCBCZGAOIAWLBI-RXDQPMKGSA-N 304.474 4.970 0 1 DJAF Cc1cccc(-c2nc3c(NCc4ccccc4)nccc3[nH]2)c1 64436314 PQVKWEMMAZQRSH-UHFFFAOYSA-N 314.392 4.545 0 1 DJAF CC(C)[C@@H](C)NCc1coc(-c2ccc(Cl)cc2Cl)n1 72183836 OUTLZNIIZCJJKJ-SNVBAGLBSA-N 313.228 4.783 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2ccnc(Cl)c2[nH]1 586963066 JLZFNXBBZCFZCX-JTQLQIEISA-N 303.818 4.606 0 1 DJAF Cc1nccc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc12 587055153 SYSXWNDIFGDAFW-AATRIKPKSA-N 304.180 4.744 0 1 DJAF Oc1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1 587153533 UFRWESMHIIXIKD-UHFFFAOYSA-N 304.324 4.742 0 1 DJAF Cc1ccc2c(ccc3nc([C@@H]4C[C@@H]4c4cccc(F)c4)[nH]c32)n1 587161178 LEABEZGLWHGNTA-HZPDHXFCSA-N 317.367 4.830 0 1 DJAF CCC(C)(C)[C@H]1c2ccsc2CCN1Cc1cccnc1 962999381 RBXGVEGRNGDGFO-QGZVFWFLSA-N 300.471 4.679 0 1 DJAF CC(=O)Nc1cc(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1 1772652327 IOUOABVQMJHUNL-UHFFFAOYSA-N 316.404 4.991 0 1 DJAF CCO[C@H]1CCCc2nc(Nc3ccc(Cl)cc3)sc21 1857773204 MGXGWEBFWUWOEY-ZDUSSCGKSA-N 308.834 4.954 0 1 DJAF CCCC(=O)OCC(C)=CCC[C@]1(C)O[C@@]2(C)C=C[C@H]1CC2 2356482880 VRSFTZQAXMGNIE-WDSOQIARSA-N 306.446 4.570 0 1 DJAF COC(=O)C=Cc1ccc(O)c(CC=C(C)CCC=C(C)C)c1 2356636613 NWPDPSDIKXGYIM-UHFFFAOYSA-N 314.425 4.814 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1C=C2 13302108 SEJZZXYEUMTCIZ-ADLFWFRXSA-N 300.442 4.597 0 1 DJAF Oc1ccc(-c2cc(F)c3c(Cl)c(O)ccc3c2)cc1F 13645096 DXLDXLIYYQFLKD-UHFFFAOYSA-N 306.695 4.850 0 1 DJAF FC(F)(F)c1ccc(-c2cccc3c2[C@H]2C[C@@H]3CCN2)cc1 61942437 PAJBEXDVWULISM-BLLLJJGKSA-N 303.327 4.894 0 1 DJAF COc1ccc(-c2ccc(Oc3cccc(OC)c3)cn2)cc1 95580383 RYRXBEZSJBUEFM-UHFFFAOYSA-N 307.349 4.558 0 1 DJAF O=C(O)CCCCCCC[C@@H]1C[C@H]2[C@H]1[C@H]1[C@H]2[C@@H]2[C@@H]3CC[C@@H]3[C@@H]12 102184740 ZKKJRZDMLYQUNK-HUGAXFDVSA-N 302.458 4.586 0 1 DJAF COc1cc(-c2cc3ccccc3[nH]2)[nH]c1/C=C1\N=C(C)C=C1C 169588381 FAXHWWPCICIRHY-YBEGLDIGSA-N 317.392 4.933 0 1 DJAF CO[C@@]1(C)CC[C@@H]([C@](C)(O)CC/C=C(\C)CCC=C(C)C)O1 238751070 WVIPNFACEKDMDZ-UEUBPVBGSA-N 310.478 4.752 0 1 DJAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CCc4cocc4[C@]3(C)CC[C@@H]12 254114863 KJCLDWYEUKTPNA-AFKBCAQJSA-N 316.441 4.791 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2cc(Cl)cc(F)c2[nH]1 587012063 MTHONCZBDPACQE-UHFFFAOYSA-N 307.781 4.665 0 1 DJAF Cc1cnc2nc(-c3sccc3-c3ccc(F)cc3)[nH]c2c1 587165396 UTJBWGUNXQGDSX-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF Fc1cc(F)c2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2c1 587175056 PDXQRNJEYUEOEB-UHFFFAOYSA-N 321.689 4.782 0 1 DJAF Cc1ccc(F)c(C(=O)c2coc3ccc(Cl)cc23)c1F 587278733 SIOIQXVCTNGFAB-UHFFFAOYSA-N 306.695 4.904 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](CC(C)C)C1)O2 587409515 WHCPLKLKXRQREU-AUUYWEPGSA-N 301.430 4.518 0 1 DJAF COc1cccc(C)c1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587786340 KOXUSZAXZHFNBF-UHFFFAOYSA-N 306.287 4.566 0 1 DJAF CCn1c2ccccc2c2cc(-c3nc4ccncc4[nH]3)ccc21 3820675 BSEFEFWNWWAMGX-UHFFFAOYSA-N 312.376 4.753 0 1 DJAF CO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccccc1 27628278 IZGIECWKNXXGDN-NXROFDCWSA-N 320.388 4.574 0 1 DJAF Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1 29045104 IMHUBBHLFGUOQY-UHFFFAOYSA-N 323.484 4.953 0 1 DJAF COc1ccc(-c2cn(C/C=C(/C)CCC=C(C)C)nn2)cc1 59242750 MVMQTBKEDYWMNY-VBKFSLOCSA-N 311.429 4.646 0 1 DJAF C[C@H](c1c[nH]c2ccc(Cl)cc12)N(O)Cc1ccccc1 71333927 RCKFKEZJMDLKSA-GFCCVEGCSA-N 300.789 4.774 0 1 DJAF CC(=O)OCCCCCCCCCCCCOc1cccnc1 84689890 IYNXSWGXMKSEGC-UHFFFAOYSA-N 321.461 4.925 0 1 DJAF O=C(NC1CCCCC1)N1c2ccccc2Oc2ccccc21 95577462 WPDNAENPERWJAU-UHFFFAOYSA-N 308.381 4.973 0 1 DJAF CSc1nc2ccccc2c(=S)n1-c1c(F)cccc1F 103287322 JIBOZLSOYXDOFG-UHFFFAOYSA-N 320.389 4.755 0 1 DJAF CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccc[nH]3)C2=C(O)C1 104107575 YCEQLYSWKUMZGI-SFHVURJKSA-N 307.397 4.886 0 1 DJAF CCc1cccc2c1c(NCC(C)(C)c1ccccc1)nn2C 169329389 SICUPVBYTLPHRM-UHFFFAOYSA-N 307.441 4.525 0 1 DJAF CC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)O)ccc1O 238768320 WRYBGDJPGIBASV-RFZDBNEXSA-N 300.398 4.725 0 1 DJAF CC[C@]1(C)C[C@@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586893447 XUKDYUUYCYLKEC-FOIQADDNSA-N 304.393 4.698 0 1 DJAF COc1ccc(-c2nc3ccc(C)cc3[nH]2)c(C(F)(F)F)c1 587098898 ZDPLCEUOIZBURC-UHFFFAOYSA-N 306.287 4.566 0 1 DJAF CCc1oc2ccccc2c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587412332 NFBXJXAXDFSJCS-GOSISDBHSA-N 321.376 4.592 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1sc3ccccc3c1C)O2 587414774 OJQCRNHTKHHFDN-INIZCTEOSA-N 323.417 4.807 0 1 DJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CN(C)C 587626213 QUQYHVHDLPSLCC-UHFFFAOYSA-N 324.268 4.576 0 1 DJAF CCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818524 IICJEEULESXOFP-GWCFXTLKSA-N 314.242 4.744 0 1 DJAF CC(C)=CCCC(C)=CCC[C@H](C)CCOP(=O)(O)O 2356417550 DZHSRPJGCZHWOM-HNNXBMFYSA-N 304.367 4.595 0 1 DJAF CC(=CC(=O)O)CCC1=C(C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)CO 2356781252 IEDIENBCQANOEY-YZGWKJHDSA-N 320.473 4.713 0 1 DJAF COc1cc(/C=C\c2ccc3ccccc3c2)cc(N)c1OC 28118419 ACLBXENVWSKUGV-FPLPWBNLSA-N 305.377 4.610 0 1 DJAF CCCOc1ccc(-c2csc3c2-n2cccc2C3=O)cc1 29234301 KBRMEQNLHWVRBJ-UHFFFAOYSA-N 309.390 4.539 0 1 DJAF Clc1ccc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1 29311430 ZCLSYVLIMBRYAJ-MSOLQXFVSA-N 317.816 4.562 0 1 DJAF CC(C)(C)[C@H]1CC[C@H](CC(=O)C(F)(F)C(F)(F)F)CC1 101217826 UJVMJMXHWPEOJI-AOOOYVTPSA-N 300.311 4.996 0 1 DJAF C/C1=C/C=C(\C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1 169298465 PSZUHEPXMXTNIL-YLGZKAHPSA-N 316.441 4.680 0 1 DJAF C[C@@H]1CCC2=C(/C=C/C=C/[C@@]1(C)CCc1ccoc1)C(=O)OC2 209137725 YOTWCVLUMOQAFC-PPZWDPLOSA-N 312.409 4.614 0 1 DJAF O=C(O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1 473158172 VOUTZHLVCZBQTI-UHFFFAOYSA-N 324.424 4.742 0 1 DJAF c1ccc2c(c1)ncc1nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586888337 IPVSBDKYOVJHSS-WWVJOHPTSA-N 303.409 4.579 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3ccnc(Cl)c3[nH]2)cc1 586898360 IEOHQKLIIBGMFR-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1ccc(SCc2nc3ccc(F)c(F)c3[nH]2)c(C)c1 586964209 YRBZNJGIRMYZKF-UHFFFAOYSA-N 304.365 4.750 0 1 DJAF FC(F)(F)[C@](F)(Cl)c1nc2cc3ccccc3cc2[nH]1 587090597 SJCNOYFMUUUBAD-LBPRGKRZSA-N 302.658 4.640 0 1 DJAF Cc1cc(Br)c(-c2nc3ccc(F)cc3[nH]2)cc1F 587137568 BMPQSILDRZWVGM-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF Cc1c(F)ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587152072 JRMRTTYXQYHAQV-QWRGUYRKSA-N 302.299 4.560 0 1 DJAF Clc1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2n1 587961994 PINQQPKVSRSQNO-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF CC=C(C)C(=O)O[C@H](C)c1ccc(OC)c(CC=C(C)C)c1 2356477176 PNAKDLFJLKYWJM-OAHLLOKOSA-N 302.414 4.774 0 1 DJAF CC1=CC=C(C(C)C)[C@@H](O)CC(CO)=CCCC(C)=CCC1 2356678909 XRTMCQOTFQKQKG-FQEVSTJZSA-N 304.474 4.705 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCCC(C)=CC=C2C(=O)O[C@@H](O)[C@@H]21 2356816510 DBZOIKKTKWYPKT-JSFADZTLSA-N 318.457 4.533 0 1 DJAF COc1c(C)c(O)c(C)c(-c2cc3c(O)c(C)ccc3o2)c1C 15118161 SSVROKZRNCIQNZ-UHFFFAOYSA-N 312.365 4.753 0 1 DJAF biogenic CCCCOc1ccc(NC(=O)Oc2ccc(F)cc2)cc1 45337745 FYUAPIWEAZUSIF-UHFFFAOYSA-N 303.333 4.616 0 1 DJAF in-vivo CC(C)CC[C@@H]1CC[C@@H](C)C[C@H]1N(C)c1ncnc2[nH]ccc12 66259708 ISWXOIDKKZRONJ-BFYDXBDKSA-N 314.477 4.635 0 1 DJAF C[C@@H]1OC2(CCN([C@@H](C)c3ccccc3)CC2)c2ccccc21 73224293 OGVMKMWWCQCBBY-IRXDYDNUSA-N 307.437 4.830 0 1 DJAF CC(C)=CCC/C(C)=C/COc1c(O)ccc2ccc(=O)oc12 238733825 DHSIDRKPBYDKHG-SDNWHVSQSA-N 314.381 4.570 0 1 DJAF Fc1cc(F)c2[nH]c(-c3cccc(F)c3C(F)(F)F)nc2c1 587097661 MPCFZRLYQADEEB-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF c1ccc(N[C@@H]2CCCc3c2nc2cccc4c2c3CC4)cc1 587210960 IUKPEDVBWWUHRM-LJQANCHMSA-N 300.405 4.823 0 1 DJAF CCCc1c(O)ccc2c1OC1(CCC(C)(C)CC1)CC2=O 587485572 WCAVXGGYCNTMDQ-UHFFFAOYSA-N 302.414 4.649 0 1 DJAF O=C1CCC(c2ccccc2)(c2nc3ccc(Cl)cc3[nH]2)CC1 587971308 YXCMFLHUMNFOBP-UHFFFAOYSA-N 324.811 4.646 0 1 DJAF Cc1ncn(-c2ccc(Cl)cc2)c1-c1c(F)ccc(F)c1F 1772620502 RNBHPLOTCFBHAH-UHFFFAOYSA-N 322.717 4.918 0 1 DJAF Nc1oc2cnccc2c1Nc1cccc(Cc2ccccc2)c1 1857656037 QHDDTCKNYNNQSE-UHFFFAOYSA-N 315.376 4.744 0 1 DJAF COC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H]1COC(=O)C1 2356702674 PCCOLWBPVHEWFN-RQQUZUBOSA-N 320.473 4.713 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 256518071 ZQTJQOPWOKKYDC-NOULKFBDSA-N 314.469 4.579 0 3 DJAF CC/C=C/CCCCCCCCC/C=C1\C(=O)O[C@@H](C)[C@@H]1O 13462079 JMRZWEJGSYZVKI-QJEJFLAJSA-N 308.462 4.696 0 1 DJAF CC(C)c1ccc(O[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1 13604704 CEPTYUFKVDSHTR-KRWDZBQOSA-N 318.800 4.538 0 1 DJAF CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1=O 33835480 CGAKBBMRMLAYMY-OXWHCEQKSA-N 316.441 4.633 0 1 DJAF CO[C@@]1(CO)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 85529987 HVFKLKUNMUJCRB-SCXSLKHRSA-N 320.517 4.797 0 1 DJAF biogenic,in-vitro C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 95919418 HUZKCJXXNQCADJ-SKLBOBKVSA-N 317.517 4.562 0 1 DJAF biogenic,in-vitro CCCCCCc1ccn(Cc2ccccc2Cl)c(=O)c1 95921220 PJBRBZYHOXOPFM-UHFFFAOYSA-N 303.833 4.673 0 1 DJAF in-vitro CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C[C@@H]2CC[C@@H]1C2 101185292 KTRICHQSRWYOKO-ZCXXGMHRSA-N 300.442 4.991 0 1 DJAF Fc1cccc2c1CCN[C@@H]2c1sc2ccccc2c1Cl 204775092 OYWAPQPTXMNVRW-INIZCTEOSA-N 317.816 4.929 0 1 DJAF COC1CCC(=Cc2sc(-c3ccc(C)cc3)nc2O)CC1 299840096 UKMCUJVLUCRCMS-UHFFFAOYSA-N 315.438 4.797 0 1 DJAF FC(F)(F)Oc1cccc2[nH]c(-c3cc4c(s3)CCC4)nc12 587033535 JHWAUEMPPSDJQC-UHFFFAOYSA-N 324.327 4.679 0 1 DJAF Cc1cc(Cl)cc2nc(/C=C\c3ccc(F)cc3F)[nH]c12 587148304 HUVLGCWXYKBYCG-HYXAFXHYSA-N 304.727 4.973 0 1 DJAF Fc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)cc(Cl)c3[nH]1)O2 587174092 MBUVFBIQILHACL-ZDUSSCGKSA-N 323.154 4.685 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@@H](C1CC1)C3 587207132 IEJGHCLDDHOBIL-ZDUSSCGKSA-N 311.384 4.571 0 1 DJAF COc1ccc([C@@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587213820 LLSKZWOQLPLHEU-MRXNPFEDSA-N 315.416 4.615 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(C)C)(C1CCCCC1)O2 587406113 OZKWLSOZLIDZGT-LJQANCHMSA-N 301.430 4.518 0 1 DJAF CC(C)Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)F 587629140 VZRFYMFBBNQGFU-UHFFFAOYSA-N 321.701 4.904 0 1 DJAF CCc1c(-c2cn(CC)nc2C)[nH]c2ccc(F)c(Cl)c12 587631355 ABDZIUKCVKPVCV-UHFFFAOYSA-N 305.784 4.715 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3cccc(C)n3)c2c1 587643857 YAXVKTUXBWPRJS-GFCCVEGCSA-N 321.424 4.946 0 1 DJAF CCc1ccc(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)cc1 587955501 LCAMAZKMGYXKFB-UHFFFAOYSA-N 312.800 4.594 0 1 DJAF O=C(O)C[C@@H]1[C@@H]2C=CC=C[C@@H]2[C@H]1CC=CC=Cc1ccccc1 2356761467 JAGDNRCRBFUEMA-WTGUMLROSA-N 306.405 4.725 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 967975 AURFZBICLPNKBZ-VIDVUAGHSA-N 318.501 4.595 0 1 DJAF CNCC[C@H](Oc1cccc2ccccc12)c1ccccc1OC 13588079 OZRCVSKLTROWSZ-NRFANRHFSA-N 321.420 4.578 0 1 DJAF COc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)CCC[C@@]21C 14613938 CAMSIQFCDJQXMD-ICSRJNTNSA-N 300.442 4.928 0 1 DJAF biogenic Cc1ccsc1/C(=C/CCCCC(=O)O)c1cccnc1 26741548 ZUOGVOHCVJKIRA-VIZOYTHASA-N 301.411 4.528 0 1 DJAF CCc1ccc(-n2c(=O)oc3cc(Cl)ccc3c2=S)cc1 64559148 LQDCCOKFRBDHNQ-UHFFFAOYSA-N 317.797 4.529 0 1 DJAF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 82123253 LMODNMXJBXUOQF-LERVOYGESA-N 320.473 4.567 0 1 DJAF Cc1ccc(-c2ccc3c(O)nc(NC(C)(C)C)nc3c2)cc1 299859784 IJDVPKDWSHPEMX-UHFFFAOYSA-N 307.397 4.521 0 1 DJAF Clc1cccc(Cl)c1[C@H]1C[C@H]1c1nc2cccnc2[nH]1 587048232 GKGUMCQQQPRVCC-DTWKUNHWSA-N 304.180 4.536 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(Cl)ncc2[nH]1 587061439 GUIGUFQAIMNLRK-GFCCVEGCSA-N 322.195 4.795 0 1 DJAF Clc1[nH]c2ccccc2c1-c1nc2ccc3ncccc3c2[nH]1 587087902 PHMABRUQFYXDOT-UHFFFAOYSA-N 318.767 4.913 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)c(C)cc(C)c1C)O2 587406824 VWQLMUSXFRAVBK-SFHVURJKSA-N 309.409 4.517 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(C1CCCC1)CC2=O 587491298 WAIWBOLJHWYLFX-LJQANCHMSA-N 302.414 4.649 0 1 DJAF CC(C)C[C@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587521108 CPCUGNLASJSGQA-HXUWFJFHSA-N 300.442 4.972 0 1 DJAF CCOC(=O)c1c(-c2cccnc2)[nH]c2ccc([C@H](C)CC)cc12 587644055 LWQBMYHFCCEGFW-CYBMUJFWSA-N 322.408 4.920 0 1 DJAF Cc1sc2c(c1C)CCN[C@@H]2c1ccc(C(F)(F)F)cc1 963004043 AADQJVNQVBLACT-CQSZACIVSA-N 311.372 4.619 0 1 DJAF CC[C@](C)(O)CC[C@@]1(C)[C@@H]2C[C@@H](O)C=C(C)[C@@]2(C)CC[C@H]1C 2356596343 GSYGABCZSUAKHS-RRWCZSPKSA-N 308.506 4.697 0 1 DJAF C/C1=C\CC[C@@](C)(O)/C=C/C[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 13384749 AOQMWFKDNPIGHO-SSZGVQAKSA-N 306.490 4.783 0 1 DJAF biogenic,in-vitro C/C1=C/[C@H](O)C[C@@](C)(O)/C=C\[C@@H](C(C)C)CC/C(C)=C\CC1 169299211 RIVKDDXPCFBMOV-PXWBPYCPSA-N 306.490 4.783 0 1 DJAF Cc1cccc(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169700100 GICKHPGUFSHNIL-UHFFFAOYSA-N 320.367 4.698 0 1 DJAF COc1ccc(-c2nc3ccc(C)c(C)c3[nH]2)c(C(F)(F)F)c1 587096740 BCGSGYQEFXKLIZ-UHFFFAOYSA-N 320.314 4.874 0 1 DJAF Cc1cc(Cl)cc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c12 587196846 YUCQGGDYSUJVQB-GFCCVEGCSA-N 313.832 4.743 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)c(C)c1)CC2=O 587487179 ZMONXCWTBQDSAW-LJQANCHMSA-N 310.393 4.668 0 1 DJAF CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1-c1ccco1 653722502 ZQJYHNVJJLBFGP-UHFFFAOYSA-N 321.380 4.566 0 1 DJAF O=Cc1csc(-c2ccc(-c3ccc(CO)s3)s2)c1 26384067 XCZGEZHEDSXDSQ-UHFFFAOYSA-N 306.433 4.510 0 1 DJAF CCOC(=O)c1c(N[C@H](C)c2ccccc2)n(C)c2ccccc12 40566879 FGRJDANNDVUGKE-CQSZACIVSA-N 322.408 4.528 0 1 DJAF COc1ccc(-c2nc(C)c(C)[nH]2)cc1-c1c(C)cccc1C 45371020 ZVHLAPMHZKIXBH-UHFFFAOYSA-N 306.409 4.986 0 1 DJAF Oc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1 49046766 LZIXLNRSNIDKGZ-UHFFFAOYSA-N 304.324 4.537 0 1 DJAF CC1=CCC[C@@H]2[C@@](C)(CC/C(=C/C(=O)O)CO)[C@H](C)CC[C@@]12C 111433908 RHULDSMZUNDRJY-DQLOYZPXSA-N 320.473 4.569 0 1 DJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@H]2CC[C@@H]1C3 169367180 ZZDXRSKJVYHRCE-UFUHNIBOSA-N 300.442 4.667 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255280943 XMRPGKVKISIQBV-PJAWBFAVSA-N 316.485 4.803 0 1 DJAF Cc1cc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2cc1F 587085249 OIDDOUDYUFQVRB-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF Cc1c(-c2nc3ccccc3[nH]2)cc(-c2ccc(F)cc2)n1C 587165943 IKCOVTZPCGZNTQ-UHFFFAOYSA-N 305.356 4.683 0 1 DJAF CCOc1cc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)ccc1C 587777516 ACAQWUXVUBSHGM-UHFFFAOYSA-N 322.195 4.639 0 1 DJAF Cc1cnc2[nH]c(Cc3ccc(-c4ccccc4C)cc3)nc2c1 587958616 BQHVOEBHRBAYHK-UHFFFAOYSA-N 313.404 4.833 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@H]12 2356568110 GKUVHZNURNJUHA-MCNSXXNHSA-N 316.441 4.617 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 256518073 ZQTJQOPWOKKYDC-YRIXBNQGSA-N 314.469 4.579 0 3 DJAF Cc1nc(Nc2c(F)cccc2F)c2c(C)c(C)sc2n1 215543 VNWONLPZHOMCRI-UHFFFAOYSA-N 305.353 4.638 0 1 DJAF Cc1csc([C@H](C)C2=C(CCN(C)C)Cc3ccccc32)n1 49072399 SQDIKQKCDLMHCF-CQSZACIVSA-N 312.482 4.517 0 1 DJAF Cc1c2[nH]c3ccccc3c2cc[n+]1CCCc1ccccc1 49808048 JINWDADQVXHTNO-UHFFFAOYSA-O 301.413 4.550 0 1 DJAF O=C(c1ccccc1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1 166696758 YPBBBWMWVRXIJU-SDNWHVSQSA-N 324.383 4.964 0 1 DJAF CC(C)(C)C1=C/C(=C2/C=C(C(C)(C)C)C=C[N+]2=O)N(O)C=C1 224845401 KBSYOEBADAKMRF-FOCLMDBBSA-N 301.410 4.668 0 1 DJAF C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@]1(C)O 238733817 VYYQHKVFFRYRIH-NLJVLMKCSA-N 320.473 4.567 0 1 DJAF CC[C@@]1(C)C[C@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586891460 RAYZSLIFAKIQBV-BONVTDFDSA-N 307.235 4.846 0 1 DJAF CC[C@@H](C)c1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991736 PXNSRSZOGNJBAG-LLVKDONJSA-N 317.388 4.974 0 1 DJAF Cc1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1 587052773 MBFNCHRSWVICBQ-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)cc(Cl)cc1C)O2 587379843 XRDHOZISJMLOPG-MRXNPFEDSA-N 315.800 4.554 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CCC)(CC(C)C)CC2=O 587478444 BWHHEYHWSAHYRO-IBGZPJMESA-N 304.430 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)cccc1CC)CC2=O 587486924 XSMHPQVZVIRWCF-LJQANCHMSA-N 324.420 4.922 0 1 DJAF Cc1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587524552 OLLBMQSNLFWRMN-NRFANRHFSA-N 306.405 4.754 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccc(F)cc1 587630915 STPQKQWDKRQAHN-UHFFFAOYSA-N 320.726 4.660 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@@]2(C)[C@H]1C 2356459380 JXWIRRRZGAWCPK-VZHLBOQGSA-N 316.441 4.617 0 1 DJAF Cc1ncn2c1c(Nc1ccccc1Cl)nc1ccccc12 13441502 CWDQKWRWPJPTAL-UHFFFAOYSA-N 308.772 4.588 0 1 DJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCO1 13834656 NJLFFMMLGORKQT-SUDYFYTNSA-N 318.501 4.549 0 1 DJAF Cc1cc(C2=C(c3ccc(F)cc3)C[C@@H]3CC[C@H]2S3)on1 66099441 UFADDGMNQWXMSK-XJKSGUPXSA-N 301.386 4.701 0 1 DJAF NCC1(c2ccccc2)CCC(OC/C=C/c2ccccc2)CC1 98208192 JACSEOHFDRDIAI-JXMROGBWSA-N 321.464 4.556 0 1 DJAF in-vitro COc1cc2ccc(OC)c3c2c(c1-c1ccccc1)[C@H](O)CC3 238755923 JVSRXOPVLSBOLX-MRXNPFEDSA-N 320.388 4.504 0 1 DJAF Cc1ccc2c3c(c4c(nc13)C[C@H](C)CC4)-c1ccccc1C2=O 587101995 YGVZBYTUJUDCFR-GFCCVEGCSA-N 313.400 4.879 0 1 DJAF Cc1ccc(C)c2[nH]c([C@H](C)Oc3ccc(F)c(F)c3)nc12 587151067 PNKWXZPHVHIRKA-NSHDSACASA-N 302.324 4.598 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587162645 XXTKKDOODYFBKM-VHSXEESVSA-N 322.717 4.905 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1ccnn1C1CCCC1 963243883 UBPSJTAZJUFVHY-IIBYNOLFSA-N 323.484 4.744 0 1 DJAF CC=C(C)[C@H](O)C[C@@H]1[C@H](CO)CC[C@H]2C(C)(C)CCC[C@@]21C 2356392082 OKCHLBXRLARFOT-ILRSOXBSSA-N 308.506 4.555 0 1 DJAF Cc1ccc(SCCN2CC[C@@H](C(C)(C)C)CCC2=O)cc1 15937193 YSWCMXBRVDUNHN-INIZCTEOSA-N 319.514 4.762 0 3 DJAF C[C@@H]1CC=C2CC(C(=O)O)=CCC[C@H]2[C@@]1(C)CCc1ccoc1 14679509 LUWBSXXVINISSH-DJKXOVBDSA-N 314.425 4.996 0 1 DJAF biogenic CN(C)CCCCOc1ccccc1/C=C/c1cccc(F)c1 27720048 ROAWQAXKBJTMGA-OUKQBFOZSA-N 313.416 4.717 0 1 DJAF FC(F)(F)c1cc(Nc2ccnc(Cl)n2)ccc1Cl 95559244 FMFXJFCIWRRLPD-UHFFFAOYSA-N 308.090 4.546 0 1 DJAF COc1ccc2c(c1)CCCN2c1cc(C)nc2ccccc12 96910970 JZGLPKGGBIDFME-UHFFFAOYSA-N 304.393 4.636 0 1 DJAF C/C1=C/[C@H](O)C[C@](C)(O)/C=C\[C@@H](C(C)C)CC/C(C)=C\CC1 169300025 RIVKDDXPCFBMOV-VYUNGCGASA-N 306.490 4.783 0 1 DJAF C[C@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCc1ccoc1 238735947 UGSBWJKLOVIZMZ-GIPAHHNCSA-N 314.425 4.852 0 1 DJAF Cc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cc1F 587028536 VRMWVRHPCAGZKP-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF COc1cc2nc(-c3coc4cc(F)ccc34)[nH]c2cc1Cl 587173864 BTKCDMSUOKVOLN-UHFFFAOYSA-N 316.719 4.777 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(C1CCCCC1)CC2=O 587488766 LYRIOQWBGFPQCF-LJQANCHMSA-N 302.414 4.649 0 1 DJAF CC/C=C(\C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819332 LTHJFKCPORGEQI-ZDIFUOELSA-N 312.226 4.520 0 1 DJAF Clc1cncc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587961039 HVFHLDARCJWBBW-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF CCCCCCOc1ccc(C(=O)CC[N@]2C[C@H]2C)c(Cl)c1 1857616076 QNRWGEATYXBJGY-JLTOFOAXSA-N 323.864 4.576 0 1 DJAF [CH]1NC=CN1[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 2356837455 ZNNRJAVSPZSBTL-QFIPXVFZSA-N 311.408 4.939 0 1 DJAF Cc1cccc([C@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 13800160 QUZUHAATFXSDLK-IUPYZPJSSA-N 321.464 4.726 0 1 DJAF CCc1ccc([C@H]2NCc3c(C)cccc3-n3cccc32)cc1 28462835 UCQGOBAMPQEPOQ-OAQYLSRUSA-N 302.421 4.541 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 28711066 BOVYOICPMDWTMP-DCHLLWBOSA-N 314.469 4.733 0 1 DJAF Cc1c2c(nc3ccc(Cl)cc13)C[C@H](C(F)(F)F)CC2=O 40834391 DLXOXRQUGXEDEN-QMMMGPOBSA-N 313.706 4.504 0 1 DJAF Fc1ccc(-c2cc(N[C@@H]3CCc4ccccc43)ncn2)c(F)c1 82160554 KKANFEHPAYWXGP-QGZVFWFLSA-N 323.346 4.521 0 1 DJAF CN1[C@@H]2CC[C@@H]1[C@H](c1ccc(F)cc1)[C@H](c1ccc(F)cc1)C2 100840772 HXQXDKYGUZKIHL-IYWMVGAKSA-N 313.391 4.699 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2ccc(Cl)cc2[nH]1 587155845 NJYVPAJSCCVQLF-AWEZNQCLSA-N 304.752 4.886 0 1 DJAF Clc1cc(Cl)c(-c2cc3c4c(cccc4n2)CC3)cn1 587209319 NHKBQSGIKUWCFX-UHFFFAOYSA-N 301.176 4.702 0 1 DJAF CC[C@]1(c2cc(C)sc2C)CC(=O)c2cc(C)cc(N)c2O1 587408475 BXDQERFCRYPLAU-GOSISDBHSA-N 315.438 4.526 0 1 DJAF CCC/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587822017 ZGVXBIMCMMCEKB-PJEWESBJSA-N 312.226 4.520 0 1 DJAF CCc1ccc2nc([C@H]3C[C@]3(C)c3ccccc3OC)[nH]c2c1 587929403 IWPHJYUDOYLXIS-FOIQADDNSA-N 306.409 4.579 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc(Cl)ncc2[nH]1 587951765 PQRFBQVIBWMHMI-NSHDSACASA-N 323.783 4.905 0 1 DJAF Nc1ncc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)n1 1772640357 QYQMTGWQMGFXJR-UHFFFAOYSA-N 316.191 4.700 0 1 DJAF Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@H]2CCCNC2)cc1 13862752 VMCOPKACEUYYIT-ZDUSSCGKSA-N 312.363 4.580 0 1 DJAF CCOc1ccc(-c2ccc([C@H](CC)n3ccnc3)cc2)cc1 43063676 INNCRFYZHZFDRI-FQEVSTJZSA-N 306.409 4.948 0 1 DJAF CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)O[C@H](C)C2 45365856 XDXXFKBJGQZICX-AUUYWEPGSA-N 319.448 4.542 0 1 DJAF CN1CC[C@H](N(Cc2ccccc2)c2ccccc2)CC1(C)C 45498032 YOCHDFUYSKQIOZ-FQEVSTJZSA-N 308.469 4.566 0 1 DJAF COc1cc2c(cc1Cl)CCN=C2c1ccc2ccccc2c1 49054156 XWTKUJNOZRLLRU-UHFFFAOYSA-N 321.807 4.895 0 1 DJAF COc1ccc([C@@](C)(O)/C=C/[C@@H]2C(C)=CCCC2(C)C)cc1 49066581 QBKXAOFXIKDEQA-KFONDHCPSA-N 300.442 4.841 0 1 DJAF CNC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1 66100526 NDCNHLIWHOBKGK-WBMJQRKESA-N 320.263 4.907 0 1 DJAF c1cc2c3c(c1)OC[C@@H](c1cccc4ccccc14)N3CCC2 103283383 YRXOHVJCOQECFS-IBGZPJMESA-N 301.389 4.726 0 1 DJAF CCCCCc1cc(/C=C2/N=C(c3ccc[nH]3)C=C2OC)[nH]c1C 198585281 SHUNBVWMKSXXOM-XDHOZWIPSA-N 323.440 4.758 0 1 DJAF in-vitro Cc1c(Cl)ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586888804 YPTGRLSRPFBZBW-AUUYWEPGSA-N 308.812 4.896 0 1 DJAF O=C1c2ccccc2-c2cc(-c3cncs3)nc3cccc1c23 587208105 LJBUPBHZECXEJD-UHFFFAOYSA-N 314.369 4.570 0 1 DJAF CCCc1ccc([C@@]2(CC)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404365 WVVYVISOOUHMKF-OAQYLSRUSA-N 323.436 4.800 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(Cc3c(F)cccc3Cl)n1)O2 587873534 CZFCTRUTPYIAOW-UHFFFAOYSA-N 318.710 4.636 0 1 DJAF COc1cccc(C2(c3nc4cc(C)c(F)cc4[nH]3)CCCC2)c1 587932309 WLCYZPIMKQYIBH-UHFFFAOYSA-N 324.399 4.879 0 1 DJAF Cc1cc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2cc1C 587971232 WTCBJYNPPCFHSK-UHFFFAOYSA-N 318.420 4.609 0 1 DJAF c1coc(CN2CCc3sccc3C23CC2(CCCC2)C3)c1 962714372 ZGQGYCPIQDBUMC-UHFFFAOYSA-N 313.466 4.949 0 1 DJAF CCC=CC=CCC[C@@H]1[C@@H]2C=C[C@@H]3[C@H](C(=O)O)C=C[C@@H]4C[C@@H]1[C@H]2[C@@H]43 2356587340 IASCUFOSNJQPHV-UJCQGIJZSA-N 324.464 4.860 0 1 DJAF Cc1ccc(O)c([C@@H](CCN2C[C@H]3C[C@H]3[C@@H]2C)c2ccccc2)c1 13975692 UKYRHFCTPDJDMB-RNQOJCNYSA-N 321.464 4.563 0 1 DJAF O=C(OCc1ccccc1)N1CCC[C@H]2C[C@@H]1c1ccccc12 61924082 VPBKVQPABQCABK-QFBILLFUSA-N 307.393 4.648 0 1 DJAF Clc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1 72182961 UXBAMUVSCRJZQU-UHFFFAOYSA-N 304.821 4.807 0 1 DJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(C)c(C)ccc3[nH]2)n1 587079537 JANORBOPQWDNTR-SNVBAGLBSA-N 302.809 4.668 0 1 DJAF CCc1ccc([C@@]2(C(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404302 WKIXRSHGBDBPFO-NRFANRHFSA-N 323.436 4.656 0 1 DJAF CCCC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587810095 BUZGEQYZFRPMST-MEBBXXQBSA-N 314.242 4.528 0 1 DJAF C(=C\c1ccccc1Oc1ccccc1)\c1nc2cccnc2[nH]1 587951440 ZZBHXVGLGFAYML-SEYXRHQNSA-N 313.360 4.921 0 1 DJAF CC(C)Oc1cc2nc(C=C3CCC3)[nH]c2cc1Br 587965157 OPRHTSALZDSAIO-UHFFFAOYSA-N 321.218 4.680 0 1 DJAF c1ccc(CNCc2ccc(-c3nc4ccccc4o3)cc2)cc1 1857552850 KJQCEGCOMRWCTD-UHFFFAOYSA-N 314.388 4.785 0 1 DJAF Cc1ccc2nc(-c3ccsc3)c(NCc3ccccc3)n2c1 1857744064 YRYNTRQHWOBMRZ-UHFFFAOYSA-N 319.433 4.983 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)C(=O)C[C@]2(C)C(C)=CCC[C@@H]21 2356379782 HWCYFTKMERSBHI-RARDXLECSA-N 318.457 4.775 0 1 DJAF O=C(CN1[CH]C=Cc2ccccc21)c1ccc(Cl)c(Cl)c1 2356819402 WNTHMLWQBSNDJJ-UHFFFAOYSA-N 317.195 4.871 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2 13302225 BGVCOQAMEPLESK-ICSRJNTNSA-N 300.442 4.725 0 1 DJAF biogenic CC(C)n1ncc2c1-c1c(Cl)sc(Cl)c1CCC2 13537807 BOYSEZZLZQFFIG-UHFFFAOYSA-N 301.242 4.988 0 1 DJAF CNCC[C@@H](Oc1cccc2ccccc12)c1ccc(F)cc1 13588058 FJIWMGGJQBHZKG-LJQANCHMSA-N 309.384 4.709 0 1 DJAF c1ccc2c(CCO[C@@H]3CCCC[C@H]3N3CCCC3)cccc2c1 28653637 IAQXYYKVTKROEA-FGZHOGPDSA-N 323.480 4.806 0 1 DJAF COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)NC(C)C 29309021 ISZVVEHLLQTZBZ-GYMWBFJFSA-N 309.494 4.635 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2cc(Cl)ccc2O)n1 72184304 UKFMGRFTWZBADH-GFCCVEGCSA-N 322.836 4.759 0 1 DJAF C[C@H](CCO)CC[C@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@@]21C 85994202 FSAFGGVCHXFXTD-JWWIWJDOSA-N 322.489 4.649 0 1 DJAF COc1cc(/C=C\c2ccccc2SC)cc(OC)c1OC 205331192 DRKDBPFFGMODPI-KTKRTIGZSA-N 316.422 4.605 0 1 DJAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3cc(Cl)c(Cl)cc3[nH]1)C2 586885626 NCQJXIQDTCVTRV-LPEHRKFASA-N 321.207 4.509 0 1 DJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(Cl)cc(C)c3[nH]2)cc1 586893471 ZICAFPDEAOQOGB-YVEFUNNKSA-N 314.816 4.670 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3)o1)O2 587412166 MHSUJQAJBROMEH-LJQANCHMSA-N 319.360 4.544 0 1 DJAF C[C@@H](c1ccc(F)cc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509567 SPMSPFOHIJZBQK-RNODOKPDSA-N 324.395 4.842 0 1 DJAF CC(C)=C[C@@H]1Oc2c(O)c(C(C)C)cc3ccc(C)c(c23)[C@H]1O 14690324 ACUFRNMZLVESRV-KXBFYZLASA-N 312.409 4.738 0 1 DJAF biogenic C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1CC[C@@H]1[C@@](C)(CO)CCC[C@]12C 14884094 ZFCORTSQUDARFO-QDJWUEDKSA-N 302.458 4.770 0 1 DJAF biogenic CC(C)=CC(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C 15221346 MFDMMMJTMZRMFM-ZTQAJYAQSA-N 314.425 4.537 0 1 DJAF biogenic CCSc1ccc(-c2nccs2)c2c1C(=O)C[C@@H](C)C2 26728258 IREBWVNSEHBJRT-JTQLQIEISA-N 303.452 4.687 0 1 DJAF c1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1 95584120 CLTKEDPZPCYCIO-YADHBBJMSA-N 317.432 4.502 0 1 DJAF in-vitro CO[C@H]1O[C@H]2[C@@H]3C=C[C@@]4(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@H]1[C@@]234 238773093 VRHGLOKNIUIIDF-SKANNELPSA-N 316.485 4.959 0 1 DJAF Clc1cccc(Cl)c1[C@@H]1C[C@@H]1c1nc2cnccc2[nH]1 587051855 UOJHZKYXFRVXLG-BDAKNGLRSA-N 304.180 4.536 0 1 DJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587502552 FHMUEPLOYDLYPG-LJQANCHMSA-N 310.368 4.719 0 1 DJAF O=C1C[C@H](c2ccc3c(c2)C=C3)Oc2c1ccc1c2CCCC1 587526204 RROQPRQGWUPOMG-HXUWFJFHSA-N 302.373 4.756 0 1 DJAF Clc1cc(Cl)c2[nH]c(CCOCc3ccccc3)nc2c1 587565491 BZTLHSQVZAFXEW-UHFFFAOYSA-N 321.207 4.629 0 1 DJAF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 2356429505 XGKGQFWDBLFNSJ-IHPCNDPISA-N 320.473 4.713 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(=CC(=O)O)CO 2356469701 XZCAMMNTVAQDPZ-HLIPFELVSA-N 320.473 4.569 0 1 DJAF CC[C@@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356545562 VPTJMFZNOMDWJS-CDNUEWQLSA-N 318.501 4.595 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 3874745 RJKFOVLPORLFTN-UCGFNCKJSA-N 314.469 4.724 0 1 DJAF O=C(O)CCCCCC[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1cccnc1 29474525 SMSRXWFVIGHRDT-YEWFCNIMSA-N 301.430 4.637 0 1 DJAF C[C@@H]1[C@@H](NCc2coc(-c3cccs3)n2)C[C@H]2C[C@@H]1C2(C)C 72101330 NCZITBDRVQJYBN-NEBZKDRISA-N 316.470 4.563 0 1 DJAF COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C 96270879 YXEIXPIEHMXGPU-UHFFFAOYSA-N 322.404 4.626 0 1 DJAF COC(=O)c1ccc(C)c(-c2ccc3cc(OC)ccc3c2)c1 299825765 JUJPCNCJXKOTND-UHFFFAOYSA-N 306.361 4.610 0 1 DJAF OCCCCCCCCCCCc1nc2cccc(F)c2[nH]1 586894596 NTBWWFNAICFUPS-UHFFFAOYSA-N 306.425 4.748 0 1 DJAF Cc1oc2c(c1-c1nc3ccc4c(c3[nH]1)CCCC4)C(=O)CCC2 586903822 PFDBBLVCYCDAIL-UHFFFAOYSA-N 320.392 4.529 0 1 DJAF CCc1oc2ccccc2c1-c1nc2cc(OC)cc(OC)c2[nH]1 586904146 RUWDYQQGLSNYNV-UHFFFAOYSA-N 322.364 4.556 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4cc5[nH]ncc5cc4[nH]3)cc2)o1 586905321 KUPQFYVJHZMPKM-UHFFFAOYSA-N 314.348 4.675 0 1 DJAF Oc1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1 587077113 RCCIJZCOPQPWNI-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1ccc2c3c(cc(-c4ccn(C)c4)nc13)-c1ccccc1C2=O 587097934 LRHSDCBDMOZMBL-UHFFFAOYSA-N 324.383 4.760 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587160295 AJKSJLXTNUGXDQ-UWVGGRQHSA-N 322.170 4.675 0 1 DJAF Cc1cc(F)c2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c2c1 587250234 KCFHJWDFRZCGEE-UHFFFAOYSA-N 317.367 4.927 0 1 DJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C 587524319 LYTQDPFNQAOGTP-FQEVSTJZSA-N 322.404 4.589 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CC=CCC2)N1 587822224 JHSRIHZQGXZJTJ-GLKRBJQHSA-N 324.237 4.520 0 1 DJAF Fc1cc(Oc2nccc3occc23)ccc1Nc1cccnc1 1857618852 BMSMXZSHXJVGQK-UHFFFAOYSA-N 321.311 4.898 0 1 DJAF COc1ccc2[nH]c(C(=O)c3cc4c(Cl)cccc4[nH]3)cc2c1 13687700 JARCTNGBOAVXHD-UHFFFAOYSA-N 324.767 4.542 0 1 DJAF C=CC(=C=C(C)C)[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C 15956824 YWOMHXTZWJXYGH-LFRPXUGBSA-N 303.342 4.906 0 1 DJAF biogenic Cc1ccc(O[C@H](c2ccc(Cl)c(Cl)c2)C2CNC2)cc1 150121877 XWYMOFXPTGWSON-QGZVFWFLSA-N 322.235 4.641 0 1 DJAF c1ccc(Oc2ccc(-c3noc(-c4ccncc4)n3)cc2)cc1 299855257 AVANXTSDLUPOPF-UHFFFAOYSA-N 315.332 4.591 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)Cc1nc2cccc4c2c(c1C3)CC4 587211033 BGONMQJTXKXBOR-UHFFFAOYSA-N 310.400 4.618 0 1 DJAF CCCC[C@H](CC)[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587489958 QBUQTOFSQCVUGU-SCLBCKFNSA-N 304.430 4.895 0 1 DJAF CC(C)[C@H]1C[C@@]2(NCCc3cccc(Cl)c32)c2ccccc21 963392174 YJENNHNKDHUXQF-OXQOHEQNSA-N 311.856 4.873 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@H]2C1 2356463528 DDJITDJHDCLHOK-QCBUCWTNSA-N 316.441 4.617 0 1 DJAF CCCC=CCCc1c(O)cc(CC=C(C)C)c(O)c1C=O 2356549398 AEVYRIHKGPBTQS-UHFFFAOYSA-N 302.414 4.708 0 1 DJAF CC1=C(C)C(C)(C)Nc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21 13778400 IJUMJWCKSDCFGS-UHFFFAOYSA-N 322.330 4.544 0 1 DJAF COc1cccc(Nc2ncc3c(n2)-c2ccccc2SC3)c1 200307264 VVDUCYWHMWCZDC-UHFFFAOYSA-N 321.405 4.502 0 1 DJAF CN(C(=N)Nc1cccc2ccccc12)c1cccc(Cl)c1 299835661 MHYKWHBJDPSCRP-UHFFFAOYSA-N 309.800 4.976 0 1 DJAF Cc1nccc2[nH]c([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc12 587051851 UOCRPKNOSJFAQA-NXEZZACHSA-N 318.207 4.844 0 1 DJAF Fc1ccc(/C=C(/c2nc3cnccc3[nH]2)c2cccs2)cc1 587163891 NCTDTEYGAQPBNC-GXDHUFHOSA-N 321.380 4.747 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](Cc1cc(C)ccc1C)CC2=O 587481470 MMMFKMJBWRUSSE-INIZCTEOSA-N 324.420 4.538 0 1 DJAF N/C(=C/c1nc(-c2cc(F)ccc2F)cs1)c1ccccc1 587922452 REEUJTOVEHUBNS-OQLLNIDSSA-N 314.360 4.545 0 1 DJAF CC1=C[C@H](O)CC(C)=CC[C@H]2CC[C@@](C)(O)[C@@H](CC1)C2(C)C 2356524326 ZFZJGHUIXOHECQ-HLNWXESRSA-N 306.490 4.617 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@H]12 2356595267 AAZCYGRPIATBDB-FIYPYCPBSA-N 304.474 4.517 0 1 DJAF O=C(CSc1nc2ccc3ccccc3c2[nH]1)c1ccccc1 192054 CWGVMOZXEJQKTO-UHFFFAOYSA-N 318.401 4.691 0 1 DJAF CC1(C)CC(=O)[C@H]2C(=Nc3ccccc3N[C@@H]2c2cccs2)C1 4726811 MENYWKKZFQWSGT-QZTJIDSGSA-N 324.449 4.993 0 1 DJAF COc1ccc(C2=Nc3ccccc3S[C@H](C)C2)cc1OC 5722969 VPZLURDTWPWZGJ-GFCCVEGCSA-N 313.422 4.709 0 1 DJAF CCc1cc2cc(C(=O)C3Cc4ccccc4C3)ccc2nc1C 13613102 VCVWFHVRSCOUBG-UHFFFAOYSA-N 315.416 4.703 0 1 DJAF CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2cccc(OC)c21 27551624 LYOGLLHWAGMJNE-IUODEOHRSA-N 322.235 4.798 0 1 DJAF CN(C)CCCN1c2ccccc2Sc2cccc(Cl)c21 29486719 OVZNWDHXCOGAPQ-UHFFFAOYSA-N 318.873 4.894 0 1 DJAF CNCCc1c(-c2ccccc2)sc2ccc(Cl)cc12 169319169 AZTVLLWPRSHXAX-UHFFFAOYSA-N 301.842 4.984 0 1 DJAF CCCC1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)CCC1 586877786 PKANLWIZQKABNX-UHFFFAOYSA-N 320.440 4.616 0 1 DJAF Cc1ccnc2[nH]c([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc12 587050555 PKKDDSIIAOYJOS-VHSXEESVSA-N 318.207 4.844 0 1 DJAF CC(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2c1 587110278 YIBKHVFMRCMAQF-UHFFFAOYSA-N 322.261 4.590 0 1 DJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 587194779 AYJGMRSIZRHSHQ-CQSZACIVSA-N 319.452 4.660 0 1 DJAF CC[C@H](C)c1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587406541 SKCMCHYOIDCMQM-QKKBWIMNSA-N 323.436 4.971 0 1 DJAF CC(C)(C)OC(=O)Nc1c(C2CCC2)[nH]c2cccc(F)c12 587634716 CETSOWKTABXZDP-UHFFFAOYSA-N 304.365 4.922 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(C(=O)NC)c2c1 587640893 CLRZUEMFPHSNDL-ZDUSSCGKSA-N 306.409 4.708 0 1 DJAF Cc1csc(Cc2nc(-c3cccc(Cl)c3)cs2)n1 587921725 VIUREZIOIIZPGD-UHFFFAOYSA-N 306.843 4.819 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cc(C)c(C)o2)N1 962955444 SGIJUJPHADIYEW-VLIAUNLRSA-N 308.425 4.566 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C=C(C)[C@H](O)CC=C(C)CCCC1(C)C 2356383705 VNKIHXUIEBJFOC-QZTJIDSGSA-N 320.473 4.718 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 2356405762 DBYRRXHVPLYICE-DFQSSKMNSA-N 316.441 4.611 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@@H](C(C)C)[C@H](O)C=C1C 2356687105 DKQIFANEGGFWQF-IPMKNSEASA-N 320.473 4.574 0 1 DJAF CC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)[C@@H]1C 26258539 WBUFQHQZQDTYOS-NSHDSACASA-N 321.877 4.695 0 1 DJAF CCCN(CCC)[C@@H]1CCc2cc(Cl)c(O)c(Cl)c2C1 29344860 OCZYHOWFBDWORG-GFCCVEGCSA-N 316.272 4.678 0 1 DJAF C[C@@H]1C[C@]2(C)C3=CC[C@@]4(C)[C@H](CC[C@]4(C)O)[C@@H]3CC[C@H]2CC1=O 40423926 FWMKSCQGQQECLA-BSLQZHJQSA-N 316.485 4.515 0 1 DJAF NC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1 43154435 AUOZLNRXVPELRP-NHYWBVRUSA-N 306.236 4.646 0 1 DJAF COc1cc(/C=C/C(C)=C/C(C)=C\c2ccccc2)oc(=O)c1 72179107 NLLRTVRDMOKHDF-CUEQUERMSA-N 308.377 4.711 0 1 DJAF in-vitro CCCCC1CCC(c2nc3cccc(C(=O)OC)c3[nH]2)CC1 391375656 MTCBERGQXMFCQV-UHFFFAOYSA-N 314.429 4.814 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4c(Cl)cncc4[nH]3)cc2)o1 586903948 VZEHKKAUQQIUNS-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1 587006854 QSLGYFRSNCOALI-UHFFFAOYSA-N 319.202 4.883 0 1 DJAF Cc1cnccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105514 BWQRJTCPKIBZHM-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF CC(=O)c1cccc2ccc(-c3cc4c5c(cccc5n3)CC4)nc12 587213670 YUJKWSAHVNVZGW-UHFFFAOYSA-N 324.383 4.751 0 1 DJAF COc1ccccc1C[C@H]1CCc2c1nc1cccc3c1c2CC3 587214843 VNGLVKFKLZNLDD-MRXNPFEDSA-N 315.416 4.615 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC=C(C)C)(C1CC1)CC2=O 587478278 BPWSNAQXQORVLV-FQEVSTJZSA-N 314.425 4.815 0 1 DJAF Oc1ccc(OCc2ccccc2)cc1-c1nc2ccccc2[nH]1 587783163 YOAWUIZNGCIJHB-UHFFFAOYSA-N 316.360 4.515 0 1 DJAF COc1cccc([C@H](C)Cc2nc3ccc4c(c3[nH]2)CCCC4)c1 587932999 YCNBLBGIVJEHCY-CQSZACIVSA-N 320.436 4.797 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(Cl)ncc2[nH]1 587951924 JUGCVDQFJOQZIR-WDMOLILDSA-N 307.825 4.658 0 1 DJAF COc1ccc2c3ccnc(C)c3n(Cc3ccc(F)cc3)c2c1 1857549406 AILQGIWNDDTSNS-UHFFFAOYSA-N 320.367 4.694 0 1 DJAF C[C@@H]1C[C@H](C(=O)Nc2nc3cccc(F)c3s2)CC(C)(C)C1 1857652515 CRCIJIKCRIRANW-MNOVXSKESA-N 320.433 4.836 0 1 DJAF COC(=O)C=Cc1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2 2356683727 CPUIOXHFPZFMTI-UHFFFAOYSA-N 312.409 4.566 0 1 DJAF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)CC(=O)[C@H](C)CC[C@@H]12 2356686500 IRZKMCTXBUGLCV-NHAYFPRASA-N 304.474 4.681 0 1 DJAF O=C(O)CCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1 14978972 HIPFRONRLCHNKK-UHFFFAOYSA-N 324.207 4.623 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC(=O)c1ccoc1 15167431 XYPOQXQUWBCURH-IZBJGVDFSA-N 318.457 4.846 0 1 DJAF CNCCS[C@@H]1Cc2ccccc2Oc2ccc(Cl)cc21 27558192 FDGCRXPCMPSAHR-QGZVFWFLSA-N 319.857 4.682 0 1 DJAF NC(=O)c1ccc(Cl)c(-c2ccc(-c3ccccc3)cc2)c1 29217564 FEWPXOQDFDGWCW-UHFFFAOYSA-N 307.780 4.773 0 1 DJAF O=C(O)/C=C(/CSc1ccc(Cl)cc1)c1ccccc1 43066736 LGYZAEGZEXTFBO-RAXLEYEMSA-N 304.798 4.600 0 1 DJAF O=C(CC1CCCCCC1)c1cc(Oc2cccnc2)ccn1 96178168 ZKCLZZZTPJFOMD-UHFFFAOYSA-N 310.397 4.812 0 1 DJAF CN(Cc1ccccc1)c1ccc2nc(-c3ccccc3)oc2n1 96911324 UILUPKDWRGXCCA-UHFFFAOYSA-N 315.376 4.526 0 1 DJAF C[C@H]1CC[C@]23C[C@@]2(C)CCC[C@H]3[C@]1(C)CCC1=CC(=O)OC1 238760747 YSANDRPLTYFXMF-VTGOLOIOSA-N 302.458 4.883 0 1 DJAF COc1ccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c2n1 586878125 CAHWPVWCASJRKZ-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(Cl)cc(C)c3[nH]2)cc1 586893470 ZICAFPDEAOQOGB-SJKOYZFVSA-N 314.816 4.670 0 1 DJAF C[C@H]1CCO[C@H](c2nc3cccc(OCc4ccccc4)c3[nH]2)C1 586917878 XIFWTMQSTRDZGI-KSSFIOAISA-N 322.408 4.630 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](C(C)C)c3ccccc31)O2 587402937 BGRDUGJBXISPLI-HRAATJIYSA-N 321.420 4.581 0 1 DJAF O[C@](c1ccc2ccccc2c1)(c1cccs1)C1CCOCC1 653869285 WJBBGPJKRLPXHY-HXUWFJFHSA-N 324.445 4.564 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356523156 IYXKFHZDYXAAFO-WOUAJJJCSA-N 322.489 4.791 0 1 DJAF CN(CC=Cc1ccc(O)cc1)Cc1cccc2ccccc12 2356604704 DNXVRBFOLIHVGF-UHFFFAOYSA-N 303.405 4.691 0 1 DJAF CC(/C=C/C[C@@H](C)CCCC(C)(C)OC=O)=C\C(=O)OC(C)C 29317177 VDWCTNVIYQLZJW-NEFJBZAPSA-N 324.461 4.589 0 1 DJAF CC1=C(c2ccccc2)N2C(=N[C@H]3c4ccccc4CC[C@H]32)S1 49589858 YPRUIGBGUYVZBV-MSOLQXFVSA-N 318.445 4.850 0 1 DJAF Cc1[nH]c2cc(Cl)c(Cl)cc2c(=O)c1-c1ccccc1 64541060 UBRMHUCDWLYMTA-UHFFFAOYSA-N 304.176 4.810 0 1 DJAF Clc1ccc(Cn2cc(-c3ccccc3)c3c2CCNC3)cc1 66252451 AAZXEZKPZCLJNV-UHFFFAOYSA-N 322.839 4.503 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1C1CC1)CC2=O 587476708 ALHSGWOYNSKKLS-OXQOHEQNSA-N 314.425 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(CC)cc1)CC2=O 587479519 IMYPCZDBQNBNGJ-IBGZPJMESA-N 310.393 4.614 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C1CCCCCC1)CC2=O 587486249 XGRGIPHHXXEJGR-SFHVURJKSA-N 302.414 4.649 0 1 DJAF COc1cccc([C@H](C)Cc2nc3cccc(Cl)c3[nH]2)c1 587933214 ZHKMPESBTLHYFY-LLVKDONJSA-N 300.789 4.571 0 1 DJAF CCCN1[C@H](c2nc(C3CC3)cs2)c2ccccc2C[C@H]1C 963226913 IMTOZYZEKHSOIK-ACJLOTCBSA-N 312.482 4.767 0 1 DJAF CC1=CC=C(C(C)C)[C@@H](O)CC(C)=CCC[C@](C)(O)C=CC1 2356466316 AQVHYEBSJKJJQJ-VQTJNVASSA-N 304.474 4.704 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C 2356565759 KFWGTOAALSCZHD-VIPLHTEESA-N 320.473 4.567 0 1 DJAF C/C1=C\CC/C(C)=C/C=C(/C(C)C)[C@@H](O)C[C@](C)(O)/C=C/C1 13384494 CARDWPJQSUSFMN-BJOCBAGDSA-N 304.474 4.704 0 1 DJAF CCCCc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1 26475345 ZMIGOTZZXRDXKF-UHFFFAOYSA-N 302.421 4.603 0 1 DJAF CCCN1Cc2ccc(OC)cc2[C@@]12CCCCc1ccccc12 27655234 OMVXZWBZAPPONJ-QFIPXVFZSA-N 321.464 4.891 0 1 DJAF ON[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 64587490 CNVVAECHCZOKCI-CYBMUJFWSA-N 300.572 4.695 0 1 DJAF O=C(Cc1cccnc1)c1cc2cc(-c3ccccc3)ccc2[nH]1 66075436 XGMKDFJPTZRWLD-UHFFFAOYSA-N 312.372 4.655 0 1 DJAF O=C1c2ccccc2OC[C@@H]1c1ccc(-c2ccccc2)cc1 84605030 SNRPVCFQOBNKRY-LJQANCHMSA-N 300.357 4.713 0 1 DJAF Brc1ccc(-c2ccnc(-c3ccccn3)c2)cc1 90549450 LIDFBRNTVIGMBT-UHFFFAOYSA-N 311.182 4.573 0 1 DJAF Cc1cncc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1 299836315 NDOLZQZTSHSKPU-UHFFFAOYSA-N 322.433 4.704 0 1 DJAF CCCCCCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@H]1C 299846632 IIGOGKRTGJBGPS-IMFGXOCKSA-N 301.474 4.857 0 1 DJAF CC(C)Oc1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1 587043573 SACVNTIRSNAMLJ-QGZVFWFLSA-N 310.422 4.740 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2ccc(F)cc2[nH]1 587169864 CSVCYNPWRCMQKN-JTQLQIEISA-N 304.365 4.737 0 1 DJAF C[C@]1([C@@H]2C[C@H]3CC[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521337 BUYHLNYCFSFFNC-LALQPFAPSA-N 310.437 4.726 0 1 DJAF C[C@]1([C@@H]2C[C@H]3C=C[C@H]2CC3)CC(=O)c2ccc3c(c2O1)CCCC3 587524209 LIKRURLSDNGSDK-DBFNBLSLSA-N 322.448 4.892 0 1 DJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H]4[C@H](C[C@H]12)[C@]4(C)C3 2356474120 DBYBRADCKQFKPC-SGHKKDKCSA-N 316.485 4.818 0 1 DJAF C=CC(=C=C(C)C)[P@]1(=O)O[C@@H](c2ccccc2)[C@H](C)N1C 2127885 YWOMHXTZWJXYGH-OXTHUFEASA-N 303.342 4.906 0 1 DJAF biogenic COc1ccccc1[C@@](C)(O)/C=C/[C@@H]1C(C)=CCCC1(C)C 49049785 VEOKWXLIWMWFHD-STKMQCMOSA-N 300.442 4.841 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@@H]2C1 85767660 DDJITDJHDCLHOK-JMGPTDQQSA-N 316.441 4.617 0 1 DJAF endogenous,in-man Cc1cc(C)cc(OCCCOc2ccc(-n3cccc3)cc2)c1 473112927 GPZQLPZPEBVBRI-UHFFFAOYSA-N 321.420 4.942 0 1 DJAF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(Cl)ccc3[nH]2)n1 587080636 RSYBRQOVZSJSDK-QMMMGPOBSA-N 309.200 4.704 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CCC(F)(F)C3 587103215 IAUZFNOPRYQGMI-UHFFFAOYSA-N 321.326 4.570 0 1 DJAF Cc1c(F)cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1F 587132384 DKGSOTLTLMDOCM-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2cncc(Cl)c2[nH]1 587171009 XBGFNTUAGLVELZ-SECBINFHSA-N 321.808 4.646 0 1 DJAF Brc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587206837 AEMWCIJFBFYRPM-UHFFFAOYSA-N 310.194 4.763 0 1 DJAF Clc1cnc(-c2cc3c4c(cccc4n2)CC3)c(Cl)c1 587209188 JBSFWMZICIKXCP-UHFFFAOYSA-N 301.176 4.702 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3c(c1)C=C3)CC2=O 587481643 NEASUWGEDKVPKW-LJQANCHMSA-N 306.361 4.535 0 1 DJAF CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(C)(C)C)cc13 28255060 HWTLPRHSBYNYIX-LMNJBCLMSA-N 313.485 4.552 0 1 DJAF CCO[C@H](/C=C/c1ccccc1)c1ccc(C(C)C)cc(=O)c1O 29469143 IRTFQFQUKFPGSB-XEDBTPMOSA-N 324.420 4.667 0 1 DJAF CC(C)C(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@@H]1N2C 36270712 CPCMLFACLZPVQB-CGXNFDGLSA-N 321.464 4.631 0 1 DJAF CC(C)c1ccc(O)c(CC[C@@H]2[C@@H](C)CC[C@H](O)C2(C)C)c1 45339797 MJTUPLOMIYNKBY-YJLNNSPDSA-N 304.474 4.881 0 1 DJAF C/C=C(/C)C(=O)O[C@@H]1C/C=C(\C)CCCC(C)(C)[C@@H](O)/C=C/1C 49072263 PEHOVSYWKFYAKR-JHTGVPKYSA-N 320.473 4.718 0 1 DJAF C[C@H]1C[C@H]2[C@@H]1CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 95486106 RQHXQDMMFYGKGP-KILMGPMYSA-N 304.474 4.976 0 1 DJAF biogenic,in-vitro C/C(=C\c1nsc(Nc2ccccc2)n1)NC1CCCCC1 103624535 OSHZIELKMZDMKW-OUKQBFOZSA-N 314.458 4.565 0 1 DJAF Cc1ccc(Nc2c3[nH]cccc-3c(=O)n2C2CCCCC2)cc1 169691140 PVQNNEYHHIPIMW-UHFFFAOYSA-N 321.424 4.838 0 1 DJAF Cc1ccc(C)c(OCCOc2ccc(-n3cccc3)cc2)c1 473136271 PBGNQRUFUMMRPG-UHFFFAOYSA-N 307.393 4.552 0 1 DJAF CC[C@]1(C)C[C@@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586889823 NBOJJDRJIUDEAA-AMIZOPFISA-N 313.626 4.882 0 1 DJAF Cc1nccc2nc(-c3ccncc3-c3ccc(Cl)cc3)[nH]c12 587077426 XNUKHHQLAVKYLC-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF CC(C)(C)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587087504 DGOFFBRHBFZRTL-GFCCVEGCSA-N 319.399 4.610 0 1 DJAF Fc1ccc(S)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587140713 JIBVXTLCBFSCHG-UHFFFAOYSA-N 312.291 4.677 0 1 DJAF C=Cc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587490647 STCFHXGUNGQPEF-OAQYLSRUSA-N 322.404 4.868 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(OC)c(F)cc2[nH]1 587951597 HNTPHOMIAVISRI-MKBNYLNASA-N 320.408 4.757 0 1 DJAF CC/C(=C/c1nc2cc3c(cc2[nH]1)OCO3)c1ccc(C)cc1 587967634 PMDKSFKLCIYMGD-JYRVWZFOSA-N 306.365 4.551 0 1 DJAF CCC[C@@H](C)[C@]1(c2ccccn2)NCCc2c1sc(C)c2C 963024399 NEMXJWAWRFNJEG-BFUOFWGJSA-N 314.498 4.585 0 1 DJAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CCc1ccoc1 2356640936 WOWBZVWYOQOVBM-XFKSJGNHSA-N 302.458 4.982 0 1 DJAF COc1cc(/C=C\c2ccc(Cl)cc2)cc(OC)c1OC 5808108 PRZBYQFRFYZXBQ-PLNGDYQASA-N 304.773 4.536 0 1 DJAF C/C1=C\CC[C@](C)(O)/C=C/[C@](O)(C(C)C)CC/C(C)=C/CC1 13384758 NUOXLOLARGRCGE-XJBVFJIMSA-N 306.490 4.928 0 1 DJAF Fc1ccc([C@H]2N[C@H](c3ccc(F)cc3)c3ccccc32)cc1 13835362 ZUHCFEVGJOWEPN-WOJBJXKFSA-N 307.343 4.747 0 1 DJAF FC(F)(F)c1ccc(OCCCCCCn2ccnc2)cc1 40936896 VGYPTWMBYWZKOI-UHFFFAOYSA-N 312.335 4.541 0 1 DJAF O=C(O)c1ccccc1Nc1cccc(Cc2ccccc2)c1 62260236 WIDQUGBTWXEIDD-UHFFFAOYSA-N 303.361 4.719 0 1 DJAF Cc1cccc2c3c([nH]c12)-c1c(cnn1-c1ccccc1)CCC3 73198985 CPDOLWLNEWLORF-UHFFFAOYSA-N 313.404 4.818 0 1 DJAF CC(C)Cn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21 96922761 QWCVMVWNSYOIAF-UHFFFAOYSA-N 315.440 4.786 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 238753834 KFWGTOAALSCZHD-YDQXQCNRSA-N 320.473 4.567 0 1 DJAF C/C=C(/C)C(=O)OCc1c2ccoc2c(OC)c2cccc(C)c12 238758882 DUKIOLILHPWESN-XGICHPGQSA-N 324.376 4.912 0 1 DJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586891447 RAYZSLIFAKIQBV-BMIGLBTASA-N 307.235 4.846 0 1 DJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(C)c(C)cc3[nH]2)n1 587080380 PLTPHAILINZOIB-LLVKDONJSA-N 302.809 4.668 0 1 DJAF Cc1ccc(C)c2[nH]c(Cc3ccccc3C(F)(F)F)nc12 587106550 JEQASXIRGHNNTB-UHFFFAOYSA-N 304.315 4.789 0 1 DJAF Cc1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1C 587108231 ZZTKZKYJRPDXQI-UHFFFAOYSA-N 304.315 4.789 0 1 DJAF Fc1cc2[nH]c(C3(F)CCCCC3)nc2cc1C(F)(F)F 587133124 XTCDVTOWPGEGPX-UHFFFAOYSA-N 304.262 4.850 0 1 DJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc(Cl)cc2[nH]1 587151565 SMPWCHCSTFZWNP-MRVPVSSYSA-N 308.715 4.635 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1F 587152115 KLDDJIKJWDTPJS-VHSXEESVSA-N 322.717 4.905 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587160282 ABCVNASLQLFFNN-NWDGAFQWSA-N 320.289 4.992 0 1 DJAF Cc1nc(C(F)(F)F)ccc1-c1cc2c3c(cccc3n1)CC2 587210125 FXIUSKZBAXFIOZ-UHFFFAOYSA-N 314.310 4.723 0 1 DJAF Fc1c(F)c(F)c(-c2cc3c4c(cccc4n2)CC3)c(F)c1F 587210273 MHWCTDLQJZGPCJ-UHFFFAOYSA-N 321.248 4.696 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1-c1ccco1)O2 587413972 UTRSZMVXKDBRPW-LJQANCHMSA-N 319.360 4.544 0 1 DJAF CCCC[C@H](O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CC(C)C 1772656875 DIBDPSYNNGJLFG-KRWDZBQOSA-N 317.429 4.597 0 1 DJAF Cc1ccc2c(=O)c(O)c(-c3csc4ccccc34)oc2c1 1857593552 KIPMALRJWYUQPC-UHFFFAOYSA-N 308.358 4.689 0 1 DJAF C[C@@H]1CCC[C@@H](C)N1CCOc1ccc(Cc2ccccc2)cc1 13805332 ZLTJCKKPCLOWLK-RTBURBONSA-N 323.480 4.919 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2 14410578 XEJHUBFVQWSNJW-BJLQDIEVSA-N 302.458 4.517 0 1 DJAF biogenic COc1ccc2cc1Oc1ccc(cc1)CCC(=O)CC/C=C/2 14618787 QOGTVHQGZNQSJZ-DUXPYHPUSA-N 308.377 4.796 0 1 DJAF biogenic,in-vitro CC(C)=CCc1c(O)ccc2c1OCc1c-2oc2cc(O)ccc12 15115235 VREXGHBHPUSDKC-UHFFFAOYSA-N 322.360 4.912 0 1 DJAF biogenic,in-vitro CN(C)[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 29481117 VTUWUYTVHRWRGM-DYVFJYSZSA-N 322.235 4.837 0 1 DJAF COc1cccc2ccnc(NCC(C)(C)c3ccccc3)c12 34948862 WZDLNTAETYKZDN-UHFFFAOYSA-N 306.409 4.633 0 1 DJAF CO[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C 40431314 WIRLAQOJZGABAO-KRWDZBQOSA-N 324.251 4.791 0 1 DJAF CO[C@H](c1ccc(Cl)cc1)[C@@H](SC(C)(C)C)n1ccnc1 45338711 SDVZWACQHUMMFJ-HUUCEWRRSA-N 324.877 4.955 0 1 DJAF CC1=N[C@H](C)Cc2c(-c3ccc4ccccc4c3)ccc(O)c21 64454460 GVLGNVUQNHMAGA-CYBMUJFWSA-N 301.389 4.966 0 1 DJAF Cc1n[nH]c2c1[C@@H](c1ccsc1)C1=C(O)CC(C)(C)CC1=N2 101637692 DZSQKZCGLAQVDE-CQSZACIVSA-N 313.426 4.630 0 1 DJAF Cc1nn(C(C)(C)C)c2nc(-c3ccccc3)sc(=S)c12 103277907 HCCAZVMDTMRQFP-UHFFFAOYSA-N 315.467 4.953 0 1 DJAF CNC1(c2ccccc2)CCC(CC2CCCC2)(N(C)C)CC1 204124571 CWCGLOZQTFJHDB-UHFFFAOYSA-N 314.517 4.556 0 1 DJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(Cl)c(C)c3[nH]2)cc1 586891765 VOCDLTSNAVFXQP-APPDUMDISA-N 314.816 4.670 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2cc(F)cc(F)c2[nH]1 586962692 GRTCYOZCUWSLRV-SNVBAGLBSA-N 304.365 4.836 0 1 DJAF Cc1nc(-c2c[nH]cc2-c2nc3cc(C)c(C)cc3[nH]2)cs1 587020980 GJEGASJLSIFFNU-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H]3SCCc4sccc43)[nH]c12 587036712 KJKYIXFJZSBJML-CQSZACIVSA-N 320.870 4.965 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCCC[C@@H]1C)CC2=O 587479399 IFNSMYUEEUTJCB-JCGVRSQUSA-N 302.414 4.505 0 1 DJAF O=C(CCCCCc1ccccc1)c1nc2cccc(F)c2o1 653687996 KDWGWYXVXYAXSE-UHFFFAOYSA-N 311.356 4.953 0 1 DJAF CC(C)CNc1ccc(-c2ccc(C(C)C)cc2)cc1C(N)=O 1857634572 WUORGGWMBZKARK-UHFFFAOYSA-N 310.441 4.644 0 1 DJAF CC(=O)O[C@@H](C)C/C=C/C=C/CCCCCc1cccnc1 14684200 XTROEZZUUMAJED-LBQGYONFSA-N 301.430 4.639 0 1 DJAF CCc1ccccc1[C@H]1NCc2c(Cl)cccc2-n2cccc21 28468923 IRNZMAHYHBDUKX-HXUWFJFHSA-N 322.839 4.886 0 1 DJAF S=c1cc(-c2ccc(OCCN3CCCC3)cc2)ss1 53243590 QQULRLHBQJWHNO-UHFFFAOYSA-N 323.508 4.681 0 1 DJAF CC(C)C(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)oc2c1 71297033 VDLPKXBZNBOONZ-UHFFFAOYSA-N 314.772 4.743 0 1 DJAF CCOc1cccc(-c2cc(NC3CCC(C)CC3)ncn2)c1 82162392 YZNJETPJQCEBEV-UHFFFAOYSA-N 311.429 4.533 0 1 DJAF CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(C(CC)CC)cc1)N2 100771894 XRABBHXHIQAWAC-VNYTWHDVSA-N 313.485 4.793 0 1 DJAF CCC[C@H](O)C/C=C/C/C=C/CCCCCCCC(=O)OC 238780343 NKSSFRCNBLNXBF-QEIDPEDYSA-N 310.478 4.944 0 1 DJAF CSc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586887899 JPVHKJKVLCABDA-DNVCBOLYSA-N 306.434 4.656 0 1 DJAF O=C1C[C@]2(CCCc3sccc32)Oc2c1ccc1c2CCCC1 587535477 LEFCEBUSCRWVEP-FQEVSTJZSA-N 324.445 4.824 0 1 DJAF COc1ccc(C[C@H](C)c2nc3c(C)ccc(C)c3[nH]2)cc1OC 587925166 BYROTWVFOPOANT-AWEZNQCLSA-N 324.424 4.543 0 1 DJAF Cc1sc2c(c1C)CCN[C@@]2(c1ccc(F)cc1F)C(C)C 963004263 BOSSUTIJTCUGFU-GOSISDBHSA-N 321.436 4.688 0 1 DJAF Cc1ccc(C)c(CSc2nncn3c2cc2oc(C)cc23)c1 6894037 QLFHQHAOXFPJDH-UHFFFAOYSA-N 323.421 4.693 0 1 DJAF CCc1c(C(=O)O)ccc2c1CC[C@@H]1C(C)(C)CCC[C@]21C 13400005 REZJTIQZMQUTIO-YLJYHZDGSA-N 300.442 4.977 0 1 DJAF biogenic CC(C)(C)OC(=O)n1c(-c2ccc(CN)cc2)cc2ccccc21 28822982 GBUXJHHZGCVCOF-UHFFFAOYSA-N 322.408 4.550 0 1 DJAF Cc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1 29044963 DTJZINRCDGOYGP-UHFFFAOYSA-N 309.457 4.563 0 1 DJAF CCCCCCO[C@H](c1cccc2ccccc12)P(=O)(O)O 40394368 XWPYKDFTZZTIGJ-KRWDZBQOSA-N 322.341 4.613 0 1 DJAF CC[C@@]1(c2cccc(Cl)c2)ON=C(c2ccccc2Cl)O1 40423878 IRKCXFVYAVDYIC-INIZCTEOSA-N 322.191 4.965 0 1 DJAF Nc1nc2cc3ccccc3c-2c(Nc2cccc(Cl)c2)[nH]1 169727974 HNXYKZBRNYIUSK-UHFFFAOYSA-N 308.772 4.647 0 1 DJAF CC(C)=CCCC1=CC[C@@H](/C(C)=C/CC/C(C)=C\CO)OC1=O 238731335 PSWJKRAGHBXOTJ-IWQVTKTNSA-N 318.457 4.640 0 1 DJAF biogenic Oc1c(-c2ccccc2)cccc1-c1nc2ccc(F)c(F)c2[nH]1 586896583 OLMGXTLAFUQAPH-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Fc1cc2[nH]c([C@H]3SCCc4sccc43)nc2cc1Cl 587037090 RNTYAADXUFHMLT-ZDUSSCGKSA-N 324.833 4.796 0 1 DJAF Cc1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2n1 587152917 HVAKJHAFXOXZTP-UHFFFAOYSA-N 303.340 4.739 0 1 DJAF Clc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c(Cl)n1 587962285 WXEWRVXARQJJIN-QWRGUYRKSA-N 318.207 4.611 0 1 DJAF CC1=C[C@H](O)CC(C)=CC[C@](C)(CCC(=O)C(C)C)C=CC1 2356430123 HCLWGYFDYQBGJU-AZUAARDMSA-N 304.474 4.992 0 1 DJAF CCCN(c1ccncc1)n1c2ccccc2c2ccccc21 1913654 OEWRTGUPTVTVPH-UHFFFAOYSA-N 301.393 4.869 0 1 DJAF CCOC(=O)c1ccc(NCCCCCc2ccccc2)cc1 29202927 AJCPSGXPNSGZFG-UHFFFAOYSA-N 311.425 4.688 0 1 DJAF C[C@H]1C[C@@H](C)CN(Cc2coc(-c3cccc4ccccc34)n2)C1 72185419 QEGSAFTXTFQAIA-IYBDPMFKSA-N 320.436 4.973 0 1 DJAF CCCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2CC 169342250 QXWQEKDJJGKHGS-TYPHKJRUSA-N 315.501 4.887 0 1 DJAF Cc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccn1 587107493 SQABKGNWDAYMNW-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF Cc1ccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c(F)c1 587146313 ICUZNHBPQDDGMI-UHFFFAOYSA-N 310.250 4.576 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2cccc(Cl)c2[nH]1 587155911 OHTSRWSTDUBMCC-CYBMUJFWSA-N 304.752 4.886 0 1 DJAF Fc1ccc2[nH]c3c(c2c1)CCc1c-3nc2cccc3c2c1CC3 587212285 FQWCQEMTPURFOM-UHFFFAOYSA-N 314.363 4.719 0 1 DJAF CC[C@H]1c2cc(OC)ccc2Cc2c1nc1cccc3c1c2CC3 587213264 GVLPAGJWCOOGHF-INIZCTEOSA-N 315.416 4.788 0 1 DJAF O=C(c1ccc(Oc2ccccc2)nc1)c1coc2ccccc12 587280577 KHLGYUAYDHECCD-UHFFFAOYSA-N 315.328 4.851 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3[nH]ccc13)CC2=O 587488449 ZSVSQXLBVZTJKP-IBGZPJMESA-N 321.376 4.533 0 1 DJAF C[C@H](c1ccc(F)cc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509571 SPMSPFOHIJZBQK-XCLFUZPHSA-N 324.395 4.842 0 1 DJAF Cc1ccc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)cc1Cl 587633074 QFXFHHWVNFVXMX-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587966179 BCVIEKANSJHNLZ-UKTHLTGXSA-N 309.413 4.597 0 1 DJAF C1=Cc2ccccc2C2(CCC(NCC3CCCCC3)CC2)O1 1857605186 OJYGYOYQVVGKTL-UHFFFAOYSA-N 311.469 4.995 0 1 DJAF CC1=CCC[C@H](C)C(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 2356522449 HPQXZKOVWDKSKC-CLWJZODNSA-N 306.490 4.905 0 1 DJAF CCc1c(-c2ccc(F)cc2)ncn1CCc1ccccc1OC 198627820 MDPJCYAEKWGERD-UHFFFAOYSA-N 324.399 4.503 0 3 DJAF Cc1cccc2nc(-c3cccs3)c(NCc3ccccc3)n12 319621 QPTKPAZIYHWJMM-UHFFFAOYSA-N 319.433 4.983 0 1 DJAF O=c1c(Cc2ccc(Cl)cc2)coc2ccc(Cl)cc12 3637274 TYGCSMFETMMFKY-UHFFFAOYSA-N 305.160 4.691 0 1 DJAF CN1CCc2c([nH]c3ccccc23)CCC[C@@H]1c1ccccc1 28568325 NPHHQESYNYBBOA-OAQYLSRUSA-N 304.437 4.720 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H](C/C=C/P(=O)(O)O)[C@H]3CC[C@@H]2[C@H]31 28645614 OJWWCWMCAXGHKG-BYQPMEHFSA-N 312.390 4.557 0 1 DJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 34157720 FLCAHAJJOOEIKL-BGZMIMFDSA-N 302.458 4.533 0 1 DJAF biogenic COc1cccc(N(C)c2ccc(N(C)C)c3ccccc23)c1 53182608 JMABELJGYHLYGA-UHFFFAOYSA-N 306.409 4.682 0 1 DJAF CCC(CC)Nc1cc(-c2ccc(C(F)(F)F)cc2)ncn1 82161662 PIFJRMUFRWVLJP-UHFFFAOYSA-N 309.335 4.763 0 1 DJAF CCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)SC 299853204 HJTTUOVBOVOJJU-MRXNPFEDSA-N 324.486 4.605 0 1 DJAF Cc1nc(-c2c[nH]cc2-c2nc3cccc(Cl)c3[nH]2)cs1 587022169 VOBAADVMNHCSCZ-UHFFFAOYSA-N 314.801 4.643 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](C1CCC1)C3 587206310 CJRRVPZZSWWQQL-MRXNPFEDSA-N 311.384 4.886 0 1 DJAF Cc1ccc(CCc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1N 587250108 HHSVSBNKDWTDBM-UHFFFAOYSA-N 320.223 4.546 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(C)(C)C)c1)O2 587405913 OCMPESPAPJARRF-SFHVURJKSA-N 309.409 4.581 0 1 DJAF OCCCc1cc2cc(Cl)ccc2nc1-c1cccs1 653798429 QNQWTNLIDGLDJL-UHFFFAOYSA-N 303.814 4.542 0 1 DJAF Cc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1 1857643166 BNGDBFOWOKKBKB-UHFFFAOYSA-N 318.464 4.984 0 1 DJAF C[C]1C=CC(C)=CN1CC(=O)c1ccc(-c2ccccc2)cc1 2356812490 PCPRWOPHHMPBTG-UHFFFAOYSA-N 302.397 4.864 0 1 DJAF CC(C)(C)OC(=O)N1N[C@H](c2ccccc2)C[C@@H]1c1ccccc1 1861629 SDKBYPXAQQNNQM-ZWKOTPCHSA-N 324.424 4.614 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4096776 AURFZBICLPNKBZ-YWFCDVSRSA-N 318.501 4.595 0 1 DJAF FC(F)(F)c1cccnc1Sc1nc2ccccc2s1 13222871 ZHZQQNCMAAAFDU-UHFFFAOYSA-N 312.341 4.861 0 1 DJAF CC(C)(C)c1ccc(-c2nnc(S)s2)c(C(C)(C)C)c1O 34012030 QZOHVLPTOIBCGB-UHFFFAOYSA-N 322.499 4.794 0 1 DJAF investigational Clc1cccc(NCCC2(c3ccccc3)CCOCC2)c1 72112550 MZLJAJYVDPXOMZ-UHFFFAOYSA-N 315.844 4.890 0 1 DJAF C[C@@H](CCc1ccccc1)NCc1coc(-c2cccs2)n1 72183910 VSYSTHZQDJSRRO-AWEZNQCLSA-N 312.438 4.514 0 1 DJAF CC[C@]1(C)C[C@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586887750 HSDMIIOAGYPBFH-JVXZTZIISA-N 319.277 4.516 0 1 DJAF Cc1ccc(SCc2nc3c(F)cnc(Cl)c3[nH]2)c(C)c1 586963005 DFTFDSNTOXDRPA-UHFFFAOYSA-N 321.808 4.660 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c12 587167924 AWESMHNXRHFEKT-SNVBAGLBSA-N 304.752 4.804 0 1 DJAF CC[C@H](C)[C@@H]1CCCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587404955 HZQZISAFPGWZAR-RFUYNDQBSA-N 301.430 4.518 0 1 DJAF CC[C@@H](C)[C@H]1CN=C(S)N1CCC12CC3CC(CC(C3)C1)C2 15952545 YDSSMLMHHCUHKK-VWSOIFEKSA-N 320.546 4.609 0 3 DJAF COc1cccc(/C=C\c2ccc3ccccc3c2)c1C(=O)O 96903479 ROIWSRKJTZVBRG-BENRWUELSA-N 304.345 4.717 0 1 DJAF COc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1 473151267 OVMQSOJRIHKYGP-UHFFFAOYSA-N 321.405 4.502 0 1 DJAF Clc1nc2ccccc2n1CCCCOc1ccccc1 473247196 BDNPBWKGAWDYCZ-UHFFFAOYSA-N 300.789 4.549 0 1 DJAF Cc1ccc(/C=C\c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1F 587146750 VGWDEGHHUJEOJE-PLNGDYQASA-N 321.277 4.595 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1c1ccccc1)O2 587408629 RIHOARIGHHJAAT-DYESRHJHSA-N 321.420 4.639 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C)c2ccccc21 587478514 GJBIGHFRCSQBKG-LRTDBIEQSA-N 322.404 4.713 0 1 DJAF O=C1C[C@@H](c2cc(Cl)cs2)Oc2c1ccc1c2CCCC1 587530039 CKXKWWBEEULKFL-HNNXBMFYSA-N 318.825 4.987 0 1 DJAF Cc1cc(C)cc(OCc2nc3ccc4nc(C)ccc4c3[nH]2)c1 587565140 YKJXEWPKLPRNOI-UHFFFAOYSA-N 317.392 4.615 0 1 DJAF CC[C@@H]1CCCCN1C(=O)c1c(C)[nH]c2cc(Cl)c(F)cc12 587631385 AJYRPSSTWKAKHU-LLVKDONJSA-N 322.811 4.674 0 1 DJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CCC[C@@H]2Cc1ccoc1 2356673806 VKIGFTLNTKUXNT-UKBAYJJMSA-N 304.430 4.608 0 1 DJAF O=C(c1ccccc1)c1csc(Nc2ccc(Cl)cc2)n1 103299403 YIYTVTYWLRYTOG-UHFFFAOYSA-N 314.797 4.771 0 1 DJAF CCCCC1CCC(c2nc3ccc([C@@H](N)N=O)cc3[nH]2)CC1 586893714 YHZHAEPCLFSFBA-FVKWTLKZSA-N 314.433 4.751 0 1 DJAF Cc1cc(F)c2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c2c1 587034351 SYVNGYQRWNGQTA-SECBINFHSA-N 300.402 4.864 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc(Cl)ncc2[nH]1 587061441 GUIGUFQAIMNLRK-LBPRGKRZSA-N 322.195 4.795 0 1 DJAF FC(F)(F)c1cccc(-c2nc3ccc4ncccc4c3[nH]2)c1 587111991 GBKWJWPVQGWGQR-UHFFFAOYSA-N 313.282 4.797 0 1 DJAF CC[C@@H](C)c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587406542 SKCMCHYOIDCMQM-SPLOXXLWSA-N 323.436 4.971 0 1 DJAF Cc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)oc1C 587534651 WYQSJJPAAAVJTP-HXUWFJFHSA-N 310.393 4.656 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3cccc(OC)c3[nH]2)cc1 587565424 HTZHMDXMNMOSRS-UHFFFAOYSA-N 324.424 4.838 0 1 DJAF Cc1c[nH]c(C)c1[C@]1(C)NCCc2cc(-c3ccccc3)ccc21 962669238 OZNCYIAFXNVFSY-JOCHJYFZSA-N 316.448 4.708 0 1 DJAF Cc1sc2c(c1C)CCN[C@@]2(C)c1cccc2c1CCCC2 963024038 MBWCWKOCHYAEBR-FQEVSTJZSA-N 311.494 4.653 0 1 DJAF CC(=O)Oc1[nH]c2ccccc2c1-c1cccc2ccccc12 1857761778 HPNFZFJXIYCOJF-UHFFFAOYSA-N 301.345 4.913 0 1 DJAF CC(C)N(C)CC1=C([C@@H](C)c2ccccn2)c2ccccc2C1 13493500 DHRLTOSMTNHHKC-INIZCTEOSA-N 306.453 4.535 0 1 DJAF CSc1cccc(Nc2cc(C)nc3ccc4[nH]cnc4c23)c1 39214852 FWVAGGRPUYTKJO-UHFFFAOYSA-N 320.421 4.885 0 1 DJAF c1ccc(CNCc2coc(-c3cccc4ccccc34)n2)cc1 72181142 OOJFDWIMXLCZEE-UHFFFAOYSA-N 314.388 4.785 0 1 DJAF CC[C@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2)n1 82163230 LBKBJIWKVTUYRJ-LBPRGKRZSA-N 322.412 4.626 0 1 DJAF CC[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 135626316 VPTJMFZNOMDWJS-UAIZRZCGSA-N 318.501 4.595 0 1 DJAF FC(F)(F)c1ccc(Cc2cnc3cccc4c3c2CC4)cc1 587210312 NWWOQDKOYDQROU-UHFFFAOYSA-N 313.322 4.943 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)C1CCCCC1)O2 587402913 IZKRXZFMQCSLOY-BFUOFWGJSA-N 301.430 4.518 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(CC)c1)CC2=O 587480457 KKOCAQZLFZYMBU-LJQANCHMSA-N 310.393 4.614 0 1 DJAF CCCC[C@@H](CC)COC(=O)C(C)(C(F)(F)F)C(F)(F)F 3124600 WPVAZFVIKCLGKV-SECBINFHSA-N 322.289 4.877 0 1 DJAF biogenic Cc1ccccc1[C@@H](OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 13761310 ZYPPUARTBAUFPJ-CZJMCEMMSA-N 321.464 4.726 0 1 DJAF FCCCCc1ccc(CCOc2ncnc3ccccc23)cc1 38305081 MEHNABVKMOVICO-UHFFFAOYSA-N 324.399 4.544 0 1 DJAF COc1ccc2oc(=O)cc(/C=C/c3cc(C)cc(C)c3)c2c1 49088108 WPJKNZUXPUMPKQ-SNAWJCMRSA-N 306.361 4.589 0 1 DJAF O=c1c2c(oc(O)c1[C@@H](c1ccccc1)C1CC1)CCCCCC2 100712885 KJZFBVIJZBENEN-SFHVURJKSA-N 324.420 4.546 0 1 DJAF Fc1cc(F)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c2c1 587024217 YZPHDAPRAMLJIG-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF COc1cccc([C@H](C)Cc2nc3ccc(OC(C)C)cc3[nH]2)c1 587932922 XCTDPQCPQBFLOV-CQSZACIVSA-N 324.424 4.705 0 1 DJAF Clc1cncc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587969452 SWCCRJMPASVUIT-CMDGGOBGSA-N 305.768 4.935 0 1 DJAF O=c1oc2c(c(O)c1[C@H](c1ccccc1)C1CC1)CCCCCC2 6581854 JHWCZVFBDHIFSP-GOSISDBHSA-N 324.420 4.546 0 1 DJAF Cc1ccc([C@H]2SC3(CCN(C)CC3)c3ccccc32)cc1 27883626 FQGNTFWFAMVZHP-LJQANCHMSA-N 309.478 4.752 0 1 DJAF c1ccc(-c2[nH]c3ccccc3c2C2C[C@@H]3CC[C@H](C2)N3)cc1 33980845 CSPMIMZHBXUYLQ-ALOPSCKCSA-N 302.421 4.833 0 1 DJAF CC[C@H](C)C[C@H](C)/C=C/CC[C@@H](O)[C@@H](Cc1ccccc1)NC 66105008 OSYKHOHOQPEONM-VZBQIFOISA-N 317.517 4.587 0 1 DJAF Fc1cc2[nH]cc(-c3nc4ccccc4nc3Cl)c2cc1F 73199587 FFXWDDMBUMVVFL-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF CC(C)c1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 103283151 AGIHPEPFCKAOLU-INIZCTEOSA-N 301.336 4.606 0 1 DJAF C[C@H]1CC(=O)O[C@@]12C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]1(C)O2 238758225 KAGCRWLNBYIZTL-GCAZHLJYSA-N 320.473 4.687 0 1 DJAF CC(C)(C)C1=NN(c2ccccc2F)[C@H](c2ccc(O)cc2)C1 299825881 CQIFHBQWOKPSFB-KRWDZBQOSA-N 312.388 4.885 0 1 DJAF CC1(C)CC(=O)c2ccc(OCc3cccc(Cl)c3)cc2O1 386026566 IQKDRLYWCOKOKG-UHFFFAOYSA-N 316.784 4.663 0 1 DJAF CC(C)(C)c1ccc2nc(CCc3cc4ccccc4o3)[nH]c2n1 586908591 SECWYALLGVVUNA-UHFFFAOYSA-N 319.408 4.787 0 1 DJAF BrC1=CC[C@@H](c2cc3c4c(cccc4n2)CC3)CC1 587208846 CDGPXLGXLSHMIU-LLVKDONJSA-N 314.226 4.880 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(CC(C)C)s1)O2 587411113 RFTWIKPCSPGVFH-INIZCTEOSA-N 315.438 4.544 0 1 DJAF Cc1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587506374 RTDIOZFCLCNJRG-NRFANRHFSA-N 324.395 4.894 0 1 DJAF Cc1cc(Cl)cc2c(C(=O)C(F)F)c(-c3ccco3)[nH]c12 587624782 RFLLZLQNAMROLU-UHFFFAOYSA-N 309.699 4.838 0 1 DJAF CCC=CC[C@H](O)C=CC=CCC=CCC=CCCCC(=O)O 2356579274 WLKCSMCLEKGITB-IBGZPJMESA-N 318.457 4.964 0 1 DJAF Fc1cccc(F)c1Oc1ccc2c(-c3ccccc3)noc2n1 205223342 WNYHJVJDUJHCGY-UHFFFAOYSA-N 324.286 4.960 0 3 DJAF CC(C)[C@@H]1CC[C@H]2[C@@]34C[C@@H]3[C@@]3(C)CC[C@]4(CC[C@]12C)C(=O)O3 13375296 PVBHKDWHAKOECD-FLLAZHSGSA-N 302.458 4.571 0 1 DJAF biogenic CC[C@@H](C)c1cc(-c2[nH]ncc2-c2ccccc2)c(O)cc1OC 28459825 CPUJMYKUKIEIAV-CYBMUJFWSA-N 322.408 4.971 0 1 DJAF Cc1cc([C@@H]2[C@@H]3CC[C@H](C[C@H]2c2ccc(F)cc2)S3)on1 66262307 LXAGRMZFEDEAAM-YQFWSFKMSA-N 303.402 4.657 0 1 DJAF Clc1ccc([C@H](NC2CC2)c2ccc(-c3cn[nH]c3)cc2)cc1 103265782 MXKMQPQCKJWTCJ-LJQANCHMSA-N 323.827 4.572 0 1 DJAF CSc1cccc(N=c2[nH]c(-c3cccs3)cs2)c1 473089739 SWQWDVFQCWRUJQ-UHFFFAOYSA-N 304.465 4.759 0 1 DJAF Cc1ccc2c(ccc3nc([C@@]45CCC[C@H]4[C@H]4CC[C@H]5C4)[nH]c32)n1 586889677 MKTRXXPWNLPDKM-DSETUZSISA-N 317.436 4.887 0 1 DJAF Clc1cc(Cl)c2[nH]c(-c3cnc(Cl)s3)nc2c1 587023870 VYNQTXRTDKZGDN-UHFFFAOYSA-N 304.589 4.647 0 1 DJAF Cc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1 587032388 JDKKGACXLPDMFM-UHFFFAOYSA-N 319.433 4.879 0 1 DJAF C[C@H]1CCc2sc(-c3nc4cc(F)c(F)cc4[nH]3)cc2C1 587034649 WTIAJPLLUUORFA-QMMMGPOBSA-N 304.365 4.694 0 1 DJAF Cc1nccc2[nH]c([C@H](C)Cc3cccc(C(F)(F)F)c3)nc12 587112245 DYKNJMKKOSTFSK-SNVBAGLBSA-N 319.330 4.631 0 1 DJAF COc1cc2nc(/C=C/c3ccc(F)cc3F)[nH]c2cc1Cl 587149663 PCULCYDOVFLITF-HWKANZROSA-N 320.726 4.674 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(F)cc(F)c2[nH]1 587156315 UAGMTLRPAIBQGS-CYBMUJFWSA-N 306.287 4.510 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@H]1CCCC(C)(C)C1)CC2=O 587485284 UMDHXALVMMDYNL-SCLBCKFNSA-N 316.441 4.895 0 1 DJAF O=C1C[C@@H]([C@@H]2C[C@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587528257 ZVFFDQDTCDJJFL-ZVDOUQERSA-N 318.416 4.703 0 1 DJAF CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc([C@@H](C)CC)cc12 587642673 UIVJHVRNFFFLMR-VIFPVBQESA-N 313.319 4.877 0 1 DJAF Oc1c(Br)ccc2nc(CC3CCCCCC3)[nH]c12 587959776 ABZBJMHIHBAVBB-UHFFFAOYSA-N 323.234 4.544 0 1 DJAF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(OC)CCC[C@]12C 2356619981 AUWQRTXEPNHMRJ-CENDIDJXSA-N 306.490 4.881 0 1 DJAF CN(C)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13758589 WZXHSSNOEBHYEF-UHFFFAOYSA-N 316.807 4.527 0 1 DJAF COc1ccc2c(c1)OC1(CCC(C(C)(C)C)CC1)CC2=O 103192747 KUVWXEKVZPGMEN-UHFFFAOYSA-N 302.414 4.636 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO 238764805 HCTOMUIBAFXFSO-AACLIANESA-N 308.506 4.555 0 1 DJAF Clc1nc(-c2nc3ccccc3[nH]2)ccc1-c1ccccc1 587084090 VBIOSFOMLFSNSR-UHFFFAOYSA-N 305.768 4.945 0 1 DJAF CCc1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c1 587098526 SFYQFACEIQVXFL-UHFFFAOYSA-N 308.278 4.950 0 1 DJAF COc1ccc(NC(C)(C)c2nc3ccc(Cl)cc3[nH]2)cc1 587201196 JPICJXUGZLRQRF-UHFFFAOYSA-N 315.804 4.572 0 1 DJAF C[C@@H](c1ccc(F)cc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509557 SPMSPFOHIJZBQK-RBZFPXEDSA-N 324.395 4.842 0 1 DJAF Cc1cccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(F)ccc23)c1 587633361 BGNOHYPUNZCVDB-UHFFFAOYSA-N 321.273 4.865 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@@H]12)C[C@@]45C 2356474119 DBYBRADCKQFKPC-QUHCSGHJSA-N 316.485 4.818 0 1 DJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC(=O)[C@@H](C)C=CC1 2356561581 AQENECCHXKWCKP-NBYUQASBSA-N 304.474 4.681 0 1 DJAF CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@@H](OC(C)=O)[C@H](C)N12 2356646842 QFCXPIZNNLLXTL-MTFMMBMASA-N 319.489 4.626 0 1 DJAF CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@H](OC(C)=O)[C@H](C)N12 2356646843 QFCXPIZNNLLXTL-NBYUQASBSA-N 319.489 4.626 0 1 DJAF Clc1ccc2nc(-c3ccco3)c(Cc3ccccc3)n2c1 72136069 GJYMCSGMHDLWEC-UHFFFAOYSA-N 308.768 4.839 0 3 DJAF Oc1ccccc1-c1nc2sccn2c1Nc1ccccc1 3909988 ZBASTSYSXXTTLP-UHFFFAOYSA-N 307.378 4.512 0 1 DJAF C[C@H](C(=O)O)c1ccc(-c2ccccc2C(F)(F)F)c(F)c1 13672489 WSAZDNHBARIONP-VIFPVBQESA-N 312.262 4.700 0 1 DJAF CCOC(=O)c1sc2ccccc2c1Nc1ccc(F)cc1 28571148 CLCSQFCNYVUHJD-UHFFFAOYSA-N 315.369 4.961 0 1 DJAF c1ccc(-c2ccc(N3CCC(Cc4c[nH]cn4)CC3)cc2)cc1 53296160 YQSXEBUURNJWNA-UHFFFAOYSA-N 317.436 4.536 0 1 DJAF c1ccc(-c2ccc(Oc3cc(N4CCCC4)ncn3)cc2)cc1 82067474 UFEAWOKGDCRRMY-UHFFFAOYSA-N 317.392 4.536 0 1 DJAF Clc1cnc(Cl)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12 586883846 LZIIITCXBCUAQI-DGIRIXITSA-N 322.239 4.733 0 1 DJAF CSc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1 586906961 ICSYJIIZUKDYTN-UHFFFAOYSA-N 308.406 4.816 0 1 DJAF Cc1c(F)cc(-c2nc3ccc(OC(C)C)cc3[nH]2)cc1F 587132371 CYSYROVBYRSSDJ-UHFFFAOYSA-N 302.324 4.604 0 1 DJAF Cc1cccc(F)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508127 SBMAFKBMNZXYGS-SFHVURJKSA-N 310.368 4.719 0 1 DJAF Cc1ccc([C@]2(C3CCCC3)NCCc3c(C)ccnc32)cc1C 963092667 WBOYQHSLFANLGK-QFIPXVFZSA-N 320.480 4.586 0 1 DJAF Clc1cc(Cl)cc(C2=NCC[C@@H](c3ccccc3)O2)c1 8680153 LTDNSSBHKZWDOV-HNNXBMFYSA-N 306.192 4.902 0 3 DJAF Cc1nc(NCc2ccccc2)c2[nH]c(-c3ccccc3)cc2n1 13835016 PYFUXZITMZTXHJ-UHFFFAOYSA-N 314.392 4.545 0 1 DJAF CC(C)(CCCOc1ccc(Cc2ccccc2)cc1)C(=O)O 28224193 NLYLHDDMCKICCZ-UHFFFAOYSA-N 312.409 4.547 0 1 DJAF COc1c(C)c(OC)c(C)c(-c2cc3c(O)cccc3o2)c1C 96086323 OHZINUTYNDAXCG-UHFFFAOYSA-N 312.365 4.748 0 1 DJAF CCC[C@H]1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21 100827348 VTRALRXIBUAIMP-VIFPVBQESA-N 311.303 4.511 0 1 DJAF Clc1ccccc1OCCOc1ccc(-n2cccc2)cc1 473136956 VRWXARJSRPRLPU-UHFFFAOYSA-N 313.784 4.589 0 1 DJAF Cc1cccc(-c2ccccc2)c1-c1nc2cnc(Cl)[nH]c-2n1 586880175 ZSOUOPUWYPHHMA-UHFFFAOYSA-N 320.783 4.600 0 1 DJAF Clc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1Cl 586882717 AJEIIAOJQBKFBJ-KUEQOTSFSA-N 322.239 4.733 0 1 DJAF Oc1cccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587047935 BYIQTGDBYQXGRC-BDAKNGLRSA-N 319.191 4.846 0 1 DJAF CCc1cc(OCc2nc3ccc(C)cc3[nH]2)ccc1Cl 587052945 VDFWGSPJXXEFCY-UHFFFAOYSA-N 300.789 4.666 0 1 DJAF Cc1cc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2cc1F 587079322 CHGFAOZRQLAPAX-UHFFFAOYSA-N 313.763 4.667 0 1 DJAF Cn1cc(-c2nc3cc4ccccc4cc3[nH]2)c(C(F)(F)F)c1 587115244 KIBZFEQTDUWCCS-UHFFFAOYSA-N 315.298 4.740 0 1 DJAF Cc1c(Cl)ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c12 587195188 GVRPTOYIUITSOP-LLVKDONJSA-N 313.832 4.743 0 1 DJAF O=C1c2ccccc2-c2cc(-c3cscn3)nc3cccc1c23 587207899 JBWIHDLOCSMNGZ-UHFFFAOYSA-N 314.369 4.570 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(C(C)(C)C)c1)O2 587404924 HQCXIUGSFYOCNY-NRFANRHFSA-N 323.436 4.755 0 1 DJAF Cc1ccccc1NC(=O)c1c(C)[nH]c2ccc(F)c(Cl)c12 587631108 GNAZOPROHLFHAT-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(Cl)cc2[nH]1 587928944 FCPNXUSKYIYYEH-SCLBCKFNSA-N 312.800 4.670 0 1 DJAF C[C@@]12CC3CC(NC(=O)Nc4ccccc4F)(C1)C[C@](C)(C3)C2 1202002370 IPGGWZNBAASALR-DFDFAMMDSA-N 316.420 4.696 0 1 DJAF CC(=CCO)CC[C@@H]1[C@@H]2CCCC(C)(C)[C@]2(C)CC[C@]1(C)O 2356648785 PSLCTZOBRFAUNH-CUDHKJQZSA-N 308.506 4.699 0 1 DJAF CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](CO)C(=O)O)CC1 2356778616 ZMMAUSVHZLRLFG-KZNAEPCWSA-N 310.478 4.793 0 1 DJAF Cc1cc(-c2ccccc2)c2ccc(NC(=O)C(C)(C)C)nc2n1 4931761 DQYLHBBKUQJOLQ-UHFFFAOYSA-N 319.408 4.590 0 3 DJAF Oc1ccc(Nc2nccc3[nH]c(-c4cccc(F)c4)cc23)cc1 74387113 WYEGVPRHFRZJBT-UHFFFAOYSA-N 319.339 4.818 0 3 DJAF CCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21 2009806 HYEIHNVWTVQZFH-UHFFFAOYSA-N 316.489 4.841 0 1 DJAF CN(C)CCSC1=Cc2ccccc2Oc2ccc(F)cc21 27554206 SRXDWOZYDNGIOU-UHFFFAOYSA-N 315.413 4.724 0 1 DJAF CCCCC1=NCCc2cc(OCc3ccccc3)c(OC)cc21 27559793 BSZLEONERXMFPV-UHFFFAOYSA-N 323.436 4.810 0 1 DJAF Cc1ccn2c(CSCc3ccccc3Cl)cnc2c1 27560957 LQRDJINEFMGQEG-UHFFFAOYSA-N 302.830 4.730 0 1 DJAF CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 43867085 SFXPZLCQRZASKK-SBSMKWGWSA-N 316.485 4.515 0 1 DJAF CN(CCc1ccc(Cl)cc1)CC1=CC[C@H]2C[C@@H]1C2(C)C 95564185 JHZOYQKZONYJMT-WMZOPIPTSA-N 303.877 4.807 0 1 DJAF Cc1ccc2c(c1)ncc1c(O)n(-c3csc(C(C)C)c3)nc12 96900031 FGUZZOINQWLYHP-UHFFFAOYSA-N 323.421 4.773 0 1 DJAF CCCCCCOc1ccc(-n2cnnc2CCCC)cc1 103275002 GAFMRXIPIBKYCO-UHFFFAOYSA-N 301.434 4.569 0 1 DJAF FC(F)(F)Oc1ccc2[nH]c(-c3cc4c(s3)CCC4)nc2c1 587034592 VGSOUWHARKIDPI-UHFFFAOYSA-N 324.327 4.679 0 1 DJAF O=C1c2ccccc2-c2cc(CC(F)(F)F)nc3cccc1c23 587103400 HEMFZUQGNNNQTQ-UHFFFAOYSA-N 313.278 4.551 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(C)(C)C)s1)O2 587410437 MPGRPIZOYDPCEU-AWEZNQCLSA-N 315.438 4.643 0 1 DJAF C[C@@H]1Cc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527401 UZZKPTYJHGPEFS-JLCFBVMHSA-N 318.416 4.618 0 1 DJAF O=C(c1c(-c2ccco2)[nH]c2ccc(F)c(Cl)c12)C(F)F 587629303 JKHOIIADWOFCTH-UHFFFAOYSA-N 313.662 4.668 0 1 DJAF Cc1noc(-c2ccccc2)c1NC(=O)O[C@H](C)c1ccccc1 29127358 DPJOKUMLVQLVEQ-CQSZACIVSA-N 322.364 4.960 0 1 DJAF COc1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1 42828076 TZMZLHMMOYSUMI-UHFFFAOYSA-N 300.361 4.677 0 1 DJAF C/C(=C\C(=O)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 85994427 IYXKFHZDYXAAFO-PBUPUVDDSA-N 322.489 4.791 0 1 DJAF Cc1ccc(SCc2nc3cc(Cl)cnc3[nH]2)c(C)c1 586964031 WAOVVMJSBJQNBJ-UHFFFAOYSA-N 303.818 4.520 0 1 DJAF Cc1cc2nc(C3(F)CCCCC3)[nH]c2cc1Br 587131808 UUVSADSDCYDHER-UHFFFAOYSA-N 311.198 4.763 0 1 DJAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(C(C)(C)C)nc2[nH]1 587169542 YUAPZHJRDUXFAL-LLVKDONJSA-N 313.376 4.535 0 1 DJAF COc1ccc(C)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528106 ZPSNXEHGAOFYPC-FQEVSTJZSA-N 322.404 4.589 0 1 DJAF CC(=CCO)CC1=C(CC(=O)O)[C@]2(C)CCCC(C)(C)[C@H]2CC1 2356528605 AUMLCVNLZJLOHA-XLIONFOSSA-N 320.473 4.713 0 1 DJAF C[C]1C=CN(CC(=O)c2ccc(-c3ccccc3)cc2)C=C1C 2356807215 FWFJPDZBKRIKTJ-UHFFFAOYSA-N 302.397 4.864 0 1 DJAF C[C@@H](Cc1ccc2ccccc2c1)NCCCc1ccccc1 13736022 QHLJHFBANMLCGX-SFHVURJKSA-N 303.449 4.993 0 1 DJAF COc1ccc(Cl)cc1/C(=C/c1ccccc1)n1ccnc1 28766372 BLOONDMAYXJDEF-BOPFTXTBSA-N 310.784 4.592 0 1 DJAF C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@@H]2[C@@]1(C)/C=C/c1ccoc1 85669209 HWMVTXTZQHRLDO-SNUBUJLFSA-N 312.409 4.932 0 1 DJAF CC(=O)O/C=C/C(=C/OC(C)=O)CC[C@@H]1C(C)=CCCC1(C)C 140429644 XTJQNWBGKWKIKL-FUSATFHNSA-N 320.429 4.673 0 1 DJAF Fc1c(Br)ccc2nc(-c3ccoc3C3CC3)[nH]c12 586900521 APPBPSXWAZHGNU-UHFFFAOYSA-N 321.149 4.602 0 1 DJAF COc1ccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc2c1 586903667 SMFHUGJBAGPCCW-UHFFFAOYSA-N 304.349 4.807 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C)cc(C)c3[nH]2)s1 587014257 KGMJPOBCPJOSKN-LBPRGKRZSA-N 315.442 4.709 0 1 DJAF CC(C)=CCC[C@@H](C)C[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587404314 DNHWRBJFJFFKEP-HIFRSBDPSA-N 301.430 4.684 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1C1CCC1)O2 587406480 RQRBSZDNFQEPNA-NRFANRHFSA-N 321.420 4.725 0 1 DJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(C1CC1)CC2=O 587479227 CJLMFMDBPNOBJE-OAQYLSRUSA-N 322.404 4.615 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C)C[C@H]1C)CC2=O 587485565 WBQYVBLOWJKABV-VLXJIEOASA-N 302.414 4.505 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1[C@@H]1CCCN1C(=O)OC(C)(C)C 587637254 YSYVDYXQNNAGBK-HNNXBMFYSA-N 318.392 4.687 0 1 DJAF Fc1cc(Cl)cc2nc(COC/C=C/c3ccccc3)[nH]c12 587780860 KPJKLEBTWJBSOU-QPJJXVBHSA-N 316.763 4.585 0 1 DJAF COc1ccc(-c2cccc(-c3nc4ccc(O)cc4[nH]3)c2)cc1 587935490 MEPNUOCNPMCBMG-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF COc1cc2nc(/C=C(\C)CCC=C(C)C)[nH]c2cc1OC 587968181 PRKLIRSRTQSLSZ-UKTHLTGXSA-N 300.402 4.730 0 1 DJAF CCOC(=O)c1cc2ccccc2n1Cc1ccc(C2CC2)cc1 1857553837 WEGFCWGRIGPYCH-UHFFFAOYSA-N 319.404 4.744 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(=CC(=O)O)CO 2356491891 RHULDSMZUNDRJY-ZSXHRAQDSA-N 320.473 4.569 0 1 DJAF CC(C)(CCC/C=C(\c1cccnc1)c1cccs1)C(=O)O 26741122 GHLGYKHZQGQNMQ-OVCLIPMQSA-N 315.438 4.856 0 1 DJAF CC1=CC(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CCC(C)=CCC1 253667108 KPAMHMMBEADFDP-NSISKUIASA-N 302.458 4.890 0 1 DJAF CC1=CC=C(C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CCC(C)=CCC1 299807102 NPSBLVCLWPSNIZ-UFYCRDLUSA-N 304.474 4.944 0 1 DJAF CC(C)c1cc(-c2nc3ccc(CO)cc3[nH]2)c(O)c(C(C)C)c1 586897048 WIKSZRDPTFNBIV-UHFFFAOYSA-N 324.424 4.675 0 1 DJAF Cc1cnc(Cl)c2[nH]c([C@H](C)SCc3ccccc3)nc12 586962307 CWAWUMLXLARTEG-NSHDSACASA-N 317.845 4.914 0 1 DJAF Fc1ccc(/C=C/c2nc3ccc4c(c3[nH]2)CCCC4)c(F)c1 587148958 BXVGHSMQFIHJEZ-JXMROGBWSA-N 310.347 4.890 0 1 DJAF Oc1c(-c2cc3c4c(cccc4n2)CC3)cccc1C(F)(F)F 587210386 QSAOGVHKLNUVKF-UHFFFAOYSA-N 315.294 4.725 0 1 DJAF CC[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505866 QMXBDEUOPUQUDP-OAQYLSRUSA-N 324.395 4.975 0 1 DJAF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2[C@@H](O)CC(C)=CCC1 2356381020 YICFMSBOTKNMPW-CGBFIWBNSA-N 306.490 4.617 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC1=CCOC1=O 2356400860 LXOANRZDSZBXIB-QKLQHJQFSA-N 300.442 4.825 0 1 DJAF CC(=CCO)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@]2(C)CC[C@H]1C 2356549912 IOJVPVSNCYHILP-VUBSUSDNSA-N 320.473 4.569 0 1 DJAF CC(=O)O[C@H](C)CC=CC=CCCCCCc1cccnc1 2356627146 XTROEZZUUMAJED-QGZVFWFLSA-N 301.430 4.639 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](Cc3ccoc3)CCC[C@H]12 2356673805 VKIGFTLNTKUXNT-RNIPGJKVSA-N 304.430 4.608 0 1 DJAF CC(=CCC[C@H](C)[C@@H]1CC[C@H]2CO[C@H]3C[C@@]12CC=C3C)C(=O)O 2356684186 MPDSWPMWTGRSJE-KNUIWWCGSA-N 318.457 4.585 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@H](O)C=C1C 2356720526 CERVTUAUCFTECC-GUDVDZBRSA-N 320.473 4.574 0 1 DJAF Cc1cc(Oc2cccc(Cn3cccn3)c2)cc(C)c1Cl 95582850 NIEYHUMKANGYNC-UHFFFAOYSA-N 312.800 4.994 0 1 DJAF CSc1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1 95590373 IZSDLMWPPRSJDN-OQLLNIDSSA-N 304.798 4.687 0 1 DJAF C[C@@H]1[C@H]2Cc3ccccc3[C@@]1(C)C[C@@H](CCc1ccccc1)N2C 169312532 AZVXVOCZMFYIKN-TYFWRSTJSA-N 319.492 4.842 0 1 DJAF O=C(O)CCCCCCC[C@@H]1C[C@@H]2[C@@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@@H]21 231930433 ZKKJRZDMLYQUNK-YEQWTRPPSA-N 302.458 4.586 0 1 DJAF C/C1=C\C=C(\C(C)C)CCC2=CCC[C@@](C)(OC2=O)C(=O)CC1 238774956 PSZUHEPXMXTNIL-FKZUSQPVSA-N 316.441 4.680 0 1 DJAF COc1ccc([C@H]2c3cc4c(cc3C=C(C)[C@@H]2C)OCO4)cc1 238781868 RCDLIZSJGIZQHG-RBZFPXEDSA-N 308.377 4.609 0 1 DJAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc(CO)cc2[nH]1 586880144 ZNJZKLAOPSGHEE-UHFFFAOYSA-N 314.388 4.698 0 1 DJAF C[C@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990562 LPKYNQBLSYOZPX-NSHDSACASA-N 315.372 4.592 0 1 DJAF C[C@H](Oc1ccc(F)cc1Cl)C(=O)c1coc2ccccc12 587281126 XILZVMRIJWWBOO-JTQLQIEISA-N 318.731 4.876 0 1 DJAF CC[C@H](C(=O)n1nc2cc1Oc1ccc(F)cc1-2)c1ccccc1 587874185 WNPAVSDHWPANDG-AWEZNQCLSA-N 322.339 4.629 0 1 DJAF Cc1cccc2c(-n3nc4cc3Oc3ccc(F)cc3-4)ccnc12 587876002 XQSNITFYEBYQQY-UHFFFAOYSA-N 317.323 4.641 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc(Cl)cnc2[nH]1 587951400 KWNWRALSXOLPPX-NSHDSACASA-N 323.783 4.905 0 1 DJAF CC1(C)SC[C@@H](CN2CCC(Cc3ccccc3)CC2)S1 1911577673 UKBSDZLTDAZSCG-QGZVFWFLSA-N 321.555 4.526 0 1 DJAF CC(C=CC1=C(CO)CCCC1(C)C)=CC=CC(C)=CC(=O)O 2356738089 XSJOIRFEYHJNAW-UHFFFAOYSA-N 316.441 4.575 0 1 DJAF CC1=CC[C@]2(C)CC[C@H]([C@](C)(O)CC=CC(C)(C)O)[C@H]2CC1 2356762796 VBDZHBHIMYSJBO-PIKOESSRSA-N 306.490 4.617 0 1 DJAF Clc1ccc(C(c2ccc(Cl)cc2)n2ccnc2)cc1 27426052 GYQDSVOBBUBGLL-UHFFFAOYSA-N 303.192 4.828 0 1 DJAF C[C@@H]1[C@@H]2Cc3ccccc3[C@@]1(C)C[C@@H](CCc1ccccc1)N2C 29484363 AZVXVOCZMFYIKN-QRRACGJLSA-N 319.492 4.842 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C[C@H](O)CC(C)(C)[C@H]1CC2 33833587 PRYXPGFZVGZNBL-LXGCGDOSSA-N 302.458 4.517 0 1 DJAF CNCc1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1 34004668 DKXDRPCDKRMICS-UHFFFAOYSA-N 312.196 4.514 0 1 DJAF COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1N 40380163 SWHQLZRVYDRWHC-ARJAWSKDSA-N 311.406 4.671 0 1 DJAF CCOC(=O)c1c(-n2cccc2)sc(-c2ccccc2)c1C 45252978 DPGOSHSZXQPLPI-UHFFFAOYSA-N 311.406 4.691 0 1 DJAF O=C(O)CCCCCCC[C@@H]1C[C@H]2[C@H]1[C@H]1[C@H]2[C@@H]2[C@H]3CC[C@H]3[C@@H]12 102184743 ZKKJRZDMLYQUNK-FMLXEWBJSA-N 302.458 4.586 0 1 DJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(Cl)c(F)cc3[nH]2)cc1 586894014 XKPPXQANGZLPNZ-MGPLVRAMSA-N 318.779 4.501 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081704 YXPALPMEGHHJFT-AWEZNQCLSA-N 319.191 4.854 0 1 DJAF FC(F)(F)[C@](F)(Cl)c1nc2cc(Cl)cc(Cl)c2[nH]1 587090838 ZKFGXQCGCMUIBW-QMMMGPOBSA-N 321.488 4.793 0 1 DJAF CC(C)(C)c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2n1 587163015 ZDHCHFGAUVSZMK-KGLIPLIRSA-N 309.388 4.666 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)cc(Cl)cc1C)O2 587379842 XRDHOZISJMLOPG-INIZCTEOSA-N 315.800 4.554 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@H]1c1ccccc1)O2 587408630 RIHOARIGHHJAAT-LAUBAEHRSA-N 321.420 4.639 0 1 DJAF O=C1C[C@]2(C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)Oc2c1ccc1c2CCCC1 587529538 PCMGLWULTRZXCB-WSQUPBJJSA-N 322.448 4.726 0 1 DJAF C[C@]1(c2ccccc2S)CC(=O)c2ccc3c(c2O1)CCCC3 587531678 IOGMFVVKTKVVIM-HXUWFJFHSA-N 324.445 4.735 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1cccc(F)c1 587630313 IWRQODXEBIEKDU-UHFFFAOYSA-N 320.726 4.660 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccnc(Cl)c2[nH]1 587950900 DYVLTZQRSOYPHA-MDZLAQPJSA-N 307.825 4.658 0 1 DJAF Cc1cnc(Cl)c2nc(-c3ccc(OC4CCC4)cc3)[nH]c12 587951551 OGGKYAMSURKXOO-UHFFFAOYSA-N 313.788 4.518 0 1 DJAF O=C(Cc1ccccc1)NCCCCCCCc1ccccc1 653708050 SOAWUVOKDMVYCR-UHFFFAOYSA-N 309.453 4.539 0 1 DJAF Cc1ccccc1-c1cc(O)c(SCc2ccccc2)c(=O)o1 6523319 VENKRQMGDZPEIV-UHFFFAOYSA-N 324.401 4.613 0 1 DJAF CCCN(Cc1ccccc1)[C@H]1CCc2ccc3[nH]ccc3c2C1 13741738 UQIBBMPERXPJEF-IBGZPJMESA-N 318.464 4.937 0 1 DJAF CC(C)(C)c1ccc(N2C(=O)CS[C@@H]2c2ccccc2)cc1 95785008 AKGBQSDLIIOPSC-GOSISDBHSA-N 311.450 4.763 0 1 DJAF Cc1ccc(SCc2nc3cc(Cl)ncc3[nH]2)c(C)c1 586962956 CTGOJHJQENTDHL-UHFFFAOYSA-N 303.818 4.520 0 1 DJAF Fc1cc(Br)c2[nH]c(C3(F)CCCCC3)nc2c1 587131631 AIWDBQWBUBKMBQ-UHFFFAOYSA-N 315.161 4.593 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1 587161833 RGRRIXDBUYTAKD-SJORKVTESA-N 306.384 4.852 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C3CCC3)c1)O2 587406703 UJZNCPPVIQHYMQ-IBGZPJMESA-N 307.393 4.551 0 1 DJAF COc1cc(C)ccc1OCc1nc2ccc(C(C)(C)C)cc2[nH]1 587564448 RULJPXRFZVXYFQ-UHFFFAOYSA-N 324.424 4.756 0 1 DJAF CC/C=C/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817590 CUBQAFVGKNLBFT-YFAOYFHRSA-N 324.237 4.686 0 1 DJAF Cc1ccc(Nc2nc(NCC3CC3)nc3ccsc23)c(C)c1 61908165 OIPPCQXAAGSJSO-UHFFFAOYSA-N 324.453 4.874 0 3 DJAF Cc1ccc(CNc2c3c(nc4ccccc24)CCC[C@H]3O)cc1 14946510 IRPHKCJBSAUIII-LJQANCHMSA-N 318.420 4.525 0 1 DJAF NCCCS[C@@H]1c2ccccc2Oc2cc(Cl)ccc21 25969337 CNPLGPRNHBCNQF-MRXNPFEDSA-N 305.830 4.617 0 1 DJAF C[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1 26828406 ZAKMPELDDUIRHT-CQSZACIVSA-N 314.392 4.798 0 1 DJAF CN(C)CCCN1c2cscc2Sc2ccc(Cl)cc21 26979240 IZVOTPMJSRQZJK-UHFFFAOYSA-N 324.902 4.956 0 1 DJAF C[C@@H](C(=O)O)c1ccccc1Nc1c(Cl)cccc1Cl 42920835 QKZXQNPQDHXWTI-SECBINFHSA-N 310.180 4.925 0 1 DJAF C=CC(=O)Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587244614 QBPRLVKRWIMFKM-UHFFFAOYSA-N 313.360 4.508 0 1 DJAF O=C(c1ccc2ccccc2n1)c1coc2ccc(Cl)cc12 587278446 NMQLGPZWUJNTRL-UHFFFAOYSA-N 307.736 4.865 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C(C)C)c3ccccc31)O2 587402940 BGRDUGJBXISPLI-IERDGZPVSA-N 321.420 4.581 0 1 DJAF Cc1cccc([C@]2(C(C)(C)C)CC(=O)c3cc(C)cc(N)c3O2)c1 587403480 NCVXHVLXVHQROT-NRFANRHFSA-N 323.436 4.792 0 1 DJAF C[C@]1([C@@H]2C[C@H]3C=C[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521259 BMIBFCHDGVUKMY-LALQPFAPSA-N 308.421 4.502 0 1 DJAF CCc1[nH]c2ccc(F)c(Cl)c2c1NC(=O)OC(C)(C)C 587631583 PSTQYIASGZKNSS-UHFFFAOYSA-N 312.772 4.870 0 1 DJAF CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632942 OYNDVIZYNLPDCK-UHFFFAOYSA-N 317.747 4.804 0 1 DJAF CCOc1ccc(OCC)c(-c2nc3cc(C)cc(C)c3[nH]2)c1 587778813 ULTCEZRLOGIDJA-UHFFFAOYSA-N 310.397 4.644 0 1 DJAF Fc1ccc(F)c(-c2csc(Cc3ccccc3F)n2)c1 587921503 ADXXYXOMTWZELP-UHFFFAOYSA-N 305.324 4.818 0 1 DJAF CCc1ccc2nc([C@H](CC)c3ccc(OC)c(OC)c3)[nH]c2c1 587928144 WWIIYHKCJKKLIY-OAHLLOKOSA-N 324.424 4.684 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C 2356405765 DBYRRXHVPLYICE-YSIASYRMSA-N 316.441 4.611 0 1 DJAF CC1CCN(c2ccccc2C(=O)c2ccc(Cl)cc2)CC1 29330838 RMXCBUGRTRZFRX-UHFFFAOYSA-N 313.828 4.807 0 1 DJAF CC[C@]1(c2cccc(Cl)c2)ON=C(c2cccc(Cl)c2)O1 40950897 YONDLJYKDPUSQQ-MRXNPFEDSA-N 322.191 4.965 0 1 DJAF CC(C)=CCN1CC[C@@]2(C)c3c(ccc(O)c3Cl)C[C@H]1[C@@H]2C 100720017 ANYMEULZKDXDHA-ZUEVXXBESA-N 319.876 4.536 0 1 DJAF CCC(=O)C(CCCCCCc1ccc(F)cc1)C(=O)CC 137710468 OIBBCSGLWFACPI-UHFFFAOYSA-N 306.421 4.893 0 1 DJAF CC[C@H](C)CNc1cc(-c2ccc3ncsc3c2)nc(C)n1 142395683 HKJNGCWJIYQEFC-NSHDSACASA-N 312.442 4.520 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 299847673 AURFZBICLPNKBZ-FVKMIIMCSA-N 318.501 4.595 0 1 DJAF FC(F)(F)c1cc(Br)c2[nH]c(C3CCC3)nc2c1 586883314 BDNCXRKLQDOMPB-UHFFFAOYSA-N 319.124 4.612 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](C1CCC1)C3 587206309 CJRRVPZZSWWQQL-INIZCTEOSA-N 311.384 4.886 0 1 DJAF CCC[C@@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813251 NTYQUKJVLARTLQ-ZUZCIYMTSA-N 314.242 4.528 0 1 DJAF c1ccc([C@@H]2C[C@H]2Cc2nc3ccc4c(c3[nH]2)CCCC4)cc1 587959496 FNCAXDRLCSXFOJ-WMZOPIPTSA-N 302.421 4.788 0 1 DJAF O=C(CCCCCc1ccccc1)c1nc2c(F)cccc2o1 653771399 OGDMNYHBEYVSAB-UHFFFAOYSA-N 311.356 4.953 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(F)c(C)c2C)N1 962939570 BOSBXTZKFDRXRK-VBKZILBWSA-N 322.427 4.938 0 1 DJAF CC[C@H](N[C@@H](C)c1ccc2nc(N)ccc2c1)c1cccc(F)c1 1772657540 YWEIGVZUODNNNR-UGSOOPFHSA-N 323.415 4.758 0 1 DJAF CC1=CC=C(C(C)C)CC[C@](C)(O)[C@H](O)CCC(C)=CCC1 2356539238 HLZAFQLCVOUSQF-UXHICEINSA-N 306.490 4.928 0 1 DJAF CC1=CCCC(C)=CC[C@H](C(C)(C)O)CC[C@@](C)(O)C=CC1 2356675781 FCDLTPAUPWEQQW-ICSRJNTNSA-N 306.490 4.928 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@@H](O)C=C1C 2356720524 CERVTUAUCFTECC-CEXWTWQISA-N 320.473 4.574 0 1 DJAF CCCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21 28863684 CUEZDWYSSPDDCK-UHFFFAOYSA-N 316.404 4.950 0 1 DJAF CN(C)CCCCCOc1ccccc1CCc1ccccc1 29487867 BDRNWOLJVUGQGL-UHFFFAOYSA-N 311.469 4.583 0 1 DJAF CCCCc1ccc(-c2cc(NCCSCC)ncn2)cc1 82161624 MSGQRLKSLXDQAA-UHFFFAOYSA-N 315.486 4.651 0 1 DJAF CC1(C)CCC[C@@]2(C(=O)O)[C@H]1CC[C@@]1(C)c3occc3CC[C@@H]12 86028350 RUGYHESJQKWAQC-IQGAEYHTSA-N 316.441 4.791 0 1 DJAF CN1CCC[C@@H]1Cc1c[nH]c2ccc(OC3CCCCC3)cc12 141143450 AAAHKMSAPZHJEC-MRXNPFEDSA-N 312.457 4.516 0 1 DJAF O=C1C[C@@H](c2ccsc2Cl)Oc2c1ccc1c2CCCC1 587532594 QWWXIJLUWWUDBO-HNNXBMFYSA-N 318.825 4.987 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(Cl)cc2[nH]1 587928942 FCPNXUSKYIYYEH-FZKQIMNGSA-N 312.800 4.670 0 1 DJAF C[C@@H]1CC(=O)O[C@]12C[C@@H]1[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]13C)O2 2356499749 KAGCRWLNBYIZTL-IPWGKGBGSA-N 320.473 4.687 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@@H]12 2356568115 GKUVHZNURNJUHA-UJAMICLKSA-N 316.441 4.617 0 1 DJAF CCCCOc1ccc([C@H](CC(=O)O)c2cccc(F)c2)cc1 14978880 IDHKEDGLAHYYER-SFHVURJKSA-N 316.372 4.611 0 1 DJAF c1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1 29045258 DFFWGGJNBZJCEH-UHFFFAOYSA-N 309.457 4.645 0 1 DJAF Cc1cc(F)c2[nH]c(-c3cccc(F)c3C(F)(F)F)nc2c1 587096871 CQJTXNVUNFMJLF-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF Brc1cccc2c1Cc1c-2nc2cccc3c2c1CC3 587208850 CELSOOYJGGCDBW-UHFFFAOYSA-N 322.205 4.667 0 1 DJAF CCCCC(CCCC)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446270 VRSSXOWWFSMZDW-OXQOHEQNSA-N 316.441 4.808 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1-n1ccc(C(F)(F)F)n1 587624231 GTYFJMVAEXTYKE-UHFFFAOYSA-N 313.710 4.643 0 1 DJAF O=C(c1c(C2CC2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587629843 KVEJXVVWTKGXGN-UHFFFAOYSA-N 305.658 4.583 0 1 DJAF Clc1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2n1 587968680 NUXARWSZVQXLAF-DHZHZOJOSA-N 305.768 4.935 0 1 DJAF c1ccc(CCCN2CCCc3[nH]c4ccccc4c3C2)cc1 1857610735 LHSDCGZLFNNMMR-UHFFFAOYSA-N 304.437 4.549 0 1 DJAF OCc1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1 7603 UDRXVRIDWUFWQX-UHFFFAOYSA-N 308.768 4.529 0 1 DJAF Clc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 5954794 UULKOPDDXSIABO-UHFFFAOYSA-N 314.816 4.858 0 1 DJAF FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1 230472655 PZIHZHOJKADIKG-UHFFFAOYSA-N 321.327 4.985 0 1 DJAF in-vitro C[C@@H]1N=C[C@@]23CC[C@@H]4[C@H](CC[C@H]5CC(=O)CC[C@@]54C)[C@H]2CC[C@@H]13 255258094 PCAFFYYFBMVXHW-VNWLCMQWSA-N 313.485 4.667 0 1 DJAF CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C1CC1 299854524 AAZJXJGCVDWRDI-UHFFFAOYSA-N 316.426 4.558 0 1 DJAF Oc1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1 587056097 YSZWGUXNZUMATA-DAXSKMNVSA-N 305.164 4.746 0 1 DJAF C[C@@H](Oc1ccc(F)cc1Cl)C(=O)c1coc2ccccc12 587281127 XILZVMRIJWWBOO-SNVBAGLBSA-N 318.731 4.876 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)CC1(C)C 587487038 YSOWZFDKRSBSNU-HXUWFJFHSA-N 316.441 4.895 0 1 DJAF O=C1C[C@]2(C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)Oc2c1ccc1c2CCCC1 587529537 PCMGLWULTRZXCB-SKRNVQFBSA-N 322.448 4.726 0 1 DJAF Cc1ccc([C@H]2CCC[C@]23NCCc2cc(C)c(F)cc23)cc1 962143796 JFKIPUBBXUHWAZ-NQIIRXRSSA-N 309.428 4.751 0 1 DJAF Cc1ccc(OCCCCN[C@H]2CCC[C@@H](C)[C@@H]2C)c(C)c1 5013724 JFVXGMCWCRFNIA-NEWSRXKRSA-N 303.490 4.877 0 1 DJAF C=CC1=CCC[C@H]2Cc3nc4nc5ccccc5n4cc3C[C@]12C 13448428 TWDPOQQYFSFQOB-HRAATJIYSA-N 315.420 4.510 0 1 DJAF NCCc1c[nH]c2ccc(OCCCCC3CCCCC3)cc12 13745599 OLAXNDRKNPEFSN-UHFFFAOYSA-N 314.473 4.799 0 1 DJAF Oc1cccc([C@]23CCCN(CCc4ccccc4)[C@H](CC2)C3)c1 40670396 NFAYGIAJXMVMNW-IFMALSPDSA-N 321.464 4.521 0 1 DJAF Clc1cccc(CCNc2ncnc3ccc(Cl)cc23)c1 49032946 NBUVLBOGHPGFQL-UHFFFAOYSA-N 318.207 4.591 0 1 DJAF CC(C)Oc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O 103201546 YTTYOAYKVAJIBU-UHFFFAOYSA-N 320.344 4.993 0 1 DJAF C/C=C/c1cc(OC)c2oc(-c3ccc(OC)cc3O)cc2c1 238732654 STKHKMCRWJDVGQ-SNAWJCMRSA-N 310.349 4.856 0 1 DJAF C/C(=C/C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]21CO1 238768240 AHTWDRQYHUGSCT-XUNIJZHUSA-N 320.473 4.809 0 1 DJAF COc1ccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2c1 586898767 NXVKLZFBVWPXHE-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF COc1cc2nc(CSc3ccc(C)cc3C)[nH]c2cc1C 586964901 NWGKPFOSOUQQMU-UHFFFAOYSA-N 312.438 4.789 0 1 DJAF Fc1cc2[nH]c([C@@H]3SCCc4sccc43)nc2cc1Cl 587037086 RNTYAADXUFHMLT-CYBMUJFWSA-N 324.833 4.796 0 1 DJAF CC[C@H](C)[C@@H]1CCCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587404960 HZQZISAFPGWZAR-ZUEVXXBESA-N 301.430 4.518 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3ccc(O)cc3[nH]2)cc1 587563903 BLIMQPQGOQRMMS-UHFFFAOYSA-N 310.397 4.535 0 1 DJAF CCOC(=O)c1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1 587967167 IGPYDMRKFQKRAT-SDNWHVSQSA-N 312.413 4.889 0 1 DJAF CC(C)N(CC[C@H](O)c1cc2ccccc2o1)Cc1ccccc1 653845082 KDNCFJNEECTASX-IBGZPJMESA-N 323.436 4.767 0 1 DJAF CCCCCn1c(=O)sc2cc(C(=O)C3CCCC3)ccc21 1857591268 LXNCGNNFSDUZSP-UHFFFAOYSA-N 317.454 4.626 0 1 DJAF CCCO[C@H]1CCCc2nc(Nc3ccc(F)cc3)sc21 1857769875 NCEUPAQHXPMESH-AWEZNQCLSA-N 306.406 4.830 0 1 DJAF CC(=CCO)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C(=O)O 2356431585 WFWZEVUAJFNRMA-ONCXSQPRSA-N 320.473 4.569 0 1 DJAF C1=C(c2ccccc2)CCN(CCCc2c[nH]c3ccccc23)C1 13728574 XDNNWNKVOIAXTP-UHFFFAOYSA-N 316.448 4.890 0 1 DJAF Cc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1 26719862 MQSPGQTTXPUUKH-UHFFFAOYSA-N 306.453 4.502 0 1 DJAF CN(C)[C@@H]1CCc2c(cccc2-c2cccc3ccccc23)C1 49031160 WNXYNWFSYYZAPJ-GOSISDBHSA-N 301.433 4.926 0 1 DJAF CCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2)n1 82162473 ICVYYUIOGAWFQG-UHFFFAOYSA-N 322.412 4.627 0 1 DJAF Cc1ccc(-c2csc(Cc3cn4ccccc4n3)n2)cc1C 514931004 MVSHSUWHDJBXSX-UHFFFAOYSA-N 319.433 4.665 0 1 DJAF COc1cc(OC)c2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586881277 SEXGHMWGGGRROE-UHFFFAOYSA-N 308.381 4.515 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586888811 YPTGRLSRPFBZBW-LIRRHRJNSA-N 308.812 4.896 0 1 DJAF CCOc1cc(-c2nc3ccc(OC(C)C)cc3[nH]2)ccc1C 587779166 YGXGGPXBZCOJEE-UHFFFAOYSA-N 310.397 4.724 0 1 DJAF Oc1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1 587950114 PMFUWIMCRCHMEV-UHFFFAOYSA-N 316.360 4.652 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2 13302139 QBSIRAFQXBAHET-XLIONFOSSA-N 300.442 4.725 0 1 DJAF biogenic C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2c(cn1)sc1ccccc12 26839690 OKJNPWYUEVVLKV-CHWSQXEVSA-N 324.449 4.853 0 1 DJAF CCc1cccc2c(OC)c(-c3occ(C)c3C(=O)O)ccc12 40394686 IIUPBGJSORXCIQ-UHFFFAOYSA-N 310.349 4.677 0 1 DJAF CO[C@H](c1ccc(Cl)cc1)[C@H](SC(C)(C)C)n1ccnc1 45338708 SDVZWACQHUMMFJ-CABCVRRESA-N 324.877 4.955 0 1 DJAF CO[C@@H](c1ccc(Cl)cc1)[C@@H](SC(C)(C)C)n1ccnc1 45338715 SDVZWACQHUMMFJ-LSDHHAIUSA-N 324.877 4.955 0 1 DJAF C[C@@H](c1c[nH]c2ccc(Cl)cc12)N(O)Cc1ccccc1 71333926 RCKFKEZJMDLKSA-LBPRGKRZSA-N 300.789 4.774 0 1 DJAF CC1=C(CC[C@@H](C)C(=O)CCC2=CC(=O)OC2)C(C)(C)CCC1 96923688 MOMVFJPOZHREBZ-OAHLLOKOSA-N 318.457 4.762 0 1 DJAF FC(F)(F)Oc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1 103216997 VBORDIVHRPHJKL-UHFFFAOYSA-N 304.271 4.642 0 1 DJAF CCc1cn(Cc2c(C)cccc2C)c2cc(C(=O)O)ccc12 203702122 UCAJMKKVUWHJLK-UHFFFAOYSA-N 307.393 4.567 0 1 DJAF CCc1ccc2[nH]c(-c3nn([C@@H](C)CC)cc3Cl)nc2c1 587079272 IGXATWFCQPPDMK-JTQLQIEISA-N 302.809 4.613 0 1 DJAF O=C1c2ccccc2-c2c(CC(F)(F)F)cnc3cccc1c23 587103035 AICOTBSGETWEQG-UHFFFAOYSA-N 313.278 4.551 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H]1CCC(C)C)O2 587404982 IILOEKKWUGAMDD-AUUYWEPGSA-N 301.430 4.518 0 1 DJAF COc1ccc(C[C@H](C)c2nc3cc(C)cc(C)c3[nH]2)cc1OC 587926727 ODOBJCFHLBCIDW-AWEZNQCLSA-N 324.424 4.543 0 1 DJAF Cc1cncc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c12 587954917 CVHHFIRAYNBPNJ-SFHVURJKSA-N 313.404 4.641 0 1 DJAF CC1=CC[C@H](O)C(C)=C[C@@H]2[C@H](CC[C@@H](C)CC(=O)C1)C2(C)C 2356820080 FHZRKZOSEOXBAJ-MAAHGYRXSA-N 304.474 4.681 0 1 DJAF Clc1ccc(C2=Cc3ccccc3C3=NCCN23)c(Cl)c1 13740209 MHLUKERWGPYJNC-UHFFFAOYSA-N 315.203 4.567 0 1 DJAF Clc1cc2nc(SCc3ccncc3)[nH]c2cc1Cl 40913907 CXWLDXYCBQXFJM-UHFFFAOYSA-N 310.209 4.557 0 1 DJAF C[C@@H](CC(=O)O)CC(=O)c1ccc2sc3ccccc3c2c1 169321009 PEMQXYUJEQLZMT-LLVKDONJSA-N 312.390 4.738 0 1 DJAF c1ccc(CCN2CCC3(CCCc4sccc43)CC2)cc1 169324127 UWMVBBPUZGXBKC-UHFFFAOYSA-N 311.494 4.661 0 1 DJAF CC(C)=CCN1CC[C@]2(C)c3c(ccc(O)c3Cl)C[C@@H]1[C@@H]2C 169371051 ANYMEULZKDXDHA-OHNRDTAOSA-N 319.876 4.536 0 1 DJAF CC/C=C\C/C=C\CC[C@H](O)CCCCCCCC(=O)OC 223038313 VTRDODAJNTXJSD-XQQKPMCESA-N 310.478 4.944 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)c(C)s1)CC2=O 587493953 UVKFATFRMHOLOV-MRXNPFEDSA-N 316.422 4.730 0 1 DJAF Clc1nccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587961105 IXXYCJVHFMUZTP-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356309099 YTYDBCHHXXGVEN-YGSBNWIISA-N 316.485 4.515 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@@H]12 2356568112 GKUVHZNURNJUHA-REGYPHIPSA-N 316.441 4.617 0 1 DJAF CCc1cc2c(c3c1CCC3=O)C[C@@]1(Cc3ccc(C)cc3C1)C2 6371685 VJQTVZXAZKJTFN-HSZRJFAPSA-N 316.444 4.570 0 1 DJAF CC1=CCC[C@H](C)[C@]1(C)CC/C(C)=C/CCC1=CC(=O)O[C@H]1O 35050039 BYJYGZSPMBBOKE-QSMAQEJGSA-N 318.457 4.677 0 1 DJAF CC(C)(C)N(CCC(=O)c1ccc(F)cc1)Cc1ccccc1 45358121 PYVRZRBHFLPHBT-UHFFFAOYSA-N 313.416 4.699 0 1 DJAF CCC[C@@H](C)Nc1cc(-c2ccc3ncsc3c2)nc(C)n1 205821512 OJHLAEAEMMFVTA-LLVKDONJSA-N 312.442 4.662 0 1 DJAF CC1=CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 238757033 LWUHLGGCVPLTND-WPJIGYFFSA-N 322.489 4.647 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 253685797 MNRHZPCIEGLWGK-KXXIFBCNSA-N 314.469 4.724 0 1 DJAF Cc1cccc(-c2ccccc2)c1-c1nc2c(Cl)ncnc2[nH]1 586879381 PSWKEEORWPEVSI-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Cc1ccc(-c2nc3cc(C)cc(Br)c3[nH]2)c(F)c1 587145971 XYEXIQKYAMOZQP-UHFFFAOYSA-N 319.177 4.748 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)ccc3ccccc13)O2 587403920 ALXCDGYYCYSMDA-LJQANCHMSA-N 317.388 4.745 0 1 DJAF CCc1cc(-c2nc(-c3cc(F)ccc3F)cs2)ccn1 587922153 JSPSNDWHDOEWSC-UHFFFAOYSA-N 302.349 4.713 0 1 DJAF CCCCCC=CCC=CC[C@@H](O)C=CC=CCC=CC(=O)O 2356794496 HYIMLVVUIPGBLR-LJQANCHMSA-N 318.457 4.964 0 1 DJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1CC[C@@]1(O)C(C)(C)CCC[C@@]21C 14884244 UTKODYLDECQIFP-QVSKIWFPSA-N 302.458 4.913 0 1 DJAF biogenic C[C@H]1[C@@H]2Cc3ccc(F)cc3[C@@]1(C)CCN2Cc1ccccc1 26750481 GMSWWAYLXZJZCL-JHVJFLLYSA-N 309.428 4.550 0 1 DJAF Cc1ccn2c(CSCc3ccc(Cl)cc3)cnc2c1 27558558 VLGIJKBELQTAAX-UHFFFAOYSA-N 302.830 4.730 0 1 DJAF C[C@@H]1CC=C(Cc2ccc(I)cc2)CC1 43335013 XFGVJAQULKIJNB-LLVKDONJSA-N 312.194 4.580 0 1 DJAF OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccco1 72102288 JTWGBLUSCLZLSX-UHFFFAOYSA-N 319.187 4.871 0 1 DJAF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@H](C)CC(=O)O 75612934 JJGYRVZPUJUFTR-VPZFNDQJSA-N 320.473 4.855 0 1 DJAF CC/C(=C\c1nc2cc(OC)cc(OC)c2[nH]1)c1ccc(C)cc1 587968550 UNQISCFXMNSAKN-GXDHUFHOSA-N 322.408 4.839 0 1 DJAF Oc1ccc2c(c1)C=C(c1ccccc1)C21Cc2ccccc2C1 13487451 ZPIBELVDCNBEAY-UHFFFAOYSA-N 310.396 4.983 0 1 DJAF in-vivo Oc1ccc(C2=C(c3ccccc3)Cc3cc(O)ccc32)c(F)c1 26650937 PNWFOYJRRUENED-UHFFFAOYSA-N 318.347 4.752 0 1 DJAF Fc1ccc([C@@](F)(c2ccc(Cl)cc2)c2cncnc2)cc1 28767062 DETXRYVNNOCHOV-KRWDZBQOSA-N 316.738 4.531 0 1 DJAF C[C@H](CCCCCCCCCCCCCC(=O)O)C(=O)O 38789192 LCEXLICTPWSGLL-OAHLLOKOSA-N 300.439 4.863 0 1 DJAF Cc1ccc(/C=C/C(=O)Nc2ccnc3cc(Cl)ccc23)cc1 84713120 WDPUGZCPZUYLNO-RMKNXTFCSA-N 322.795 4.849 0 1 DJAF CSc1ccc(/C=C(/C(=O)O)c2ccc(Cl)cc2)cc1 95586108 KPLSEFPHWMHXKU-XNTDXEJSSA-N 304.798 4.687 0 1 DJAF O=C(Nc1cccc2c1CCC2)N[C@@H]1CC[C@H](c2ccccc2)C1 169704971 KNGIMRWQSYAXPJ-ZWKOTPCHSA-N 320.436 4.633 0 1 DJAF Fc1cc2[nH]c(/C=C\c3ccsc3)nc2cc1C(F)(F)F 587025704 NARRBILFIONAKN-UPHRSURJSA-N 312.291 4.953 0 1 DJAF FC(F)(F)OCc1nc2ccc(Sc3ccccc3)cc2[nH]1 587124758 OFABCSIPPVYUJX-UHFFFAOYSA-N 324.327 4.751 0 1 DJAF Cc1ccc(/C=C/c2nc3c(C)cnc(Cl)c3[nH]2)cc1F 587146287 HOBDNDQVEFICSJ-AATRIKPKSA-N 301.752 4.538 0 1 DJAF CCCCc1c(-c2ccc(N)cc2)nc2cccc3c2c1CC3 587210770 HPAGKPLLEYCNGS-UHFFFAOYSA-N 302.421 4.925 0 1 DJAF Cc1ccccc1C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523313 LCGFLRRGFKYCPD-JOCHJYFZSA-N 320.432 4.840 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3cc(C)cnc3[nH]2)cc1 587565742 RURZTQKZGIOGQF-UHFFFAOYSA-N 309.413 4.533 0 1 DJAF C(=C/c1ccccc1)\COCc1nc2cc3ccccc3cc2[nH]1 587781881 YLXPDCCMQXANCA-RMKNXTFCSA-N 314.388 4.946 0 1 DJAF CC/C=C\C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817242 AOTLFARHYYLNTJ-HSCSJIOFSA-N 312.226 4.520 0 1 DJAF COc1ccc(-c2cccc(-c3nc4cncc(C)c4[nH]3)c2)cc1 587934441 AEEIKKIGUHJXNE-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF c1cc(NCCCCCCCCCNc2ccncc2)ccn1 14947249 LINLRTMCHWNVKL-UHFFFAOYSA-N 312.461 4.731 0 1 DJAF CC1=CC(C)(C)Nc2cc(F)c3c(c21)[C@H](O)c1cc(F)ccc1-3 26658521 MEHLHXPCWYKMSK-GOSISDBHSA-N 313.347 4.634 0 1 DJAF C[C@H](NC1=NCCCCC1)c1ccc2c(c1)Cc1ccccc1-2 39369534 ICRWYJLRZKTTSZ-HNNXBMFYSA-N 304.437 4.881 0 1 DJAF COc1ccc2c(c1)C[C@@H](C)C(c1cncc3ccccc13)=C2 40975285 QCSKVMGDCMKCLG-CQSZACIVSA-N 301.389 4.976 0 1 DJAF CC1=CC(C)(C)N(Cc2ccc(F)c(F)c2)c2ccc(O)cc21 66156646 IPSBPNRPIHENTJ-UHFFFAOYSA-N 315.363 4.873 0 1 DJAF C/C1=C\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C/C(C)=C/CC1 141118931 YICFMSBOTKNMPW-ZTEYSRNXSA-N 306.490 4.617 0 1 DJAF CC(C)(C)c1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2n1 586887298 FZERWZAPKGPCIZ-YGGLWSGOSA-N 309.457 4.723 0 1 DJAF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(CC3CC3)nc2c1 587960327 ZMCIUYGZPSIYPI-UHFFFAOYSA-N 308.225 4.553 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCc1ccc(C)cc12 963241964 OYNWSRNSNSZGCV-VGOFRKELSA-N 305.465 4.841 0 1 DJAF CC1(C)C[C@H]([C@@H]2CC(C)(C)CC(C)(C)[C@@H]2O)[C@H](O)C(C)(C)C1 1632278 GVBJCHUGNWBOHA-SYMSYNOKSA-N 310.522 4.633 0 1 DJAF CC(C)(C)N1Cc2ccccc2/C(=C/Sc2ccccc2)C1=O 1863657 XFARBOFICGJUQV-JXAWBTAJSA-N 323.461 4.961 0 1 DJAF C[C@@]12CC[C@@H](OC(=O)c3ccccc3)C[C@H]1CCc1ccccc12 8681533 WZTOFZUQULCBTG-WOIUINJBSA-N 320.432 4.916 0 1 DJAF CC(C)(O)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 13302235 OVZJPSRACVBRNG-XLIONFOSSA-N 300.442 4.584 0 1 DJAF biogenic CC(C)c1cc2c(cc1O)C=C1[C@@H](O)CCC(C)(C)[C@H]1CC2 14515161 KMWSMLWAQRRZOQ-ROUUACIJSA-N 300.442 4.642 0 1 DJAF biogenic CC1=CCC[C@@H]2[C@]3(CCc4ccoc4)C(=O)O[C@H](C[C@@]12C)[C@H]3C 42923173 ZPVBIJINMBNDCY-WGLCMCTQSA-N 314.425 4.526 0 1 DJAF O=C1Cc2ccccc2Oc2ccc(Nc3ccccc3)cc21 49783879 LRMIJSLBPYSJHJ-UHFFFAOYSA-N 301.345 4.961 0 1 DJAF CN1C=CN(COC2CCCCCCCCCCC2)/C1=C/N=O 136851759 PJIDMGPVMNZSQC-OBGWFSINSA-N 321.465 4.918 0 1 DJAF CC(C)=CC(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C 238758341 LVKPPQBBMOFZSD-NVALYEJGSA-N 316.441 4.617 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4c(Cl)ccnc4[nH]3)c2)cc1 586897956 BBPSOIUTGOBKAV-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(F)cc(F)c2[nH]1 587067725 MSHNEUWQADIFNV-SECBINFHSA-N 322.742 4.943 0 1 DJAF Nc1ccc2oc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2c1 587251552 ISJFAOAXEJXSAZ-UHFFFAOYSA-N 317.270 4.577 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C(CC)(CC)CC)CC2=O 587487687 GOWJJDDTKKMYDP-QGZVFWFLSA-N 304.430 4.895 0 1 DJAF C/C(=C/c1nc2cc(-n3cccn3)c(F)cc2[nH]1)C1CCCCC1 587966263 BPIYKVUOEUUNTC-RAXLEYEMSA-N 324.403 4.871 0 1 DJAF Cc1ccc2c3c1N(CC31CC1)[C@@]2(C)c1cc2c(s1)CCC2 963732016 RWFDBVGWYSGNOY-LJQANCHMSA-N 307.462 4.674 0 1 DJAF CC1=CC=C(C(C)(C)O)CCC(C)=C[C@@H](O)CC(C)=CCC1 2356793368 KKOODQDSJQNDOY-IBGZPJMESA-N 304.474 4.848 0 1 DJAF Cc1ccc(OCCCCN[C@H]2CCC[C@H](C)[C@@H]2C)c(C)c1 5013723 JFVXGMCWCRFNIA-WDSOQIARSA-N 303.490 4.877 0 1 DJAF Oc1ccc(C2=C(c3ccccc3)Cc3ccccc3O2)cc1 26969961 ZVVWCUYMMPSAFB-UHFFFAOYSA-N 300.357 4.896 0 1 DJAF CCCCCCOc1oc(C2=CCCN(C)C2)nc1[C@H](C)CC 29413615 ORMJJRVBQZCEFV-OAHLLOKOSA-N 320.477 4.866 0 1 DJAF COC(C)(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O 40980178 HMWOJWOBZVLXGN-CCPODNGTSA-N 310.478 4.595 0 1 DJAF CCCCCCOc1ccc(C(=O)CCN2C[C@@H]2C)c(Cl)c1 43021678 QNRWGEATYXBJGY-PVCZSOGJSA-N 323.864 4.576 0 1 DJAF c1ccc(COC2(c3ccccc3)CCN(CC3CC3)CC2)cc1 169322422 XZFKURPXUIFELT-UHFFFAOYSA-N 321.464 4.605 0 1 DJAF CC1=C(CC/C(C)=C/CO)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 238780678 JBBNHTOZZBOLGD-IXTZQUPVSA-N 306.490 4.619 0 1 DJAF C[C@@H](Sc1ncccn1)c1nc2cccc(C(C)(C)C)c2[nH]1 586963817 QTIMFNGJRCDAKP-LLVKDONJSA-N 312.442 4.504 0 1 DJAF Fc1cc2[nH]c(CNc3ccccc3Cl)nc2cc1Cl 587062307 RBEGGVQWBSIOIP-UHFFFAOYSA-N 310.159 4.621 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(CCCC(C)C)CC2=O 587487583 FOQYLDULZCNQHX-IBGZPJMESA-N 304.430 4.895 0 1 DJAF CC[C@H](C)c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587955399 IRTOMJLYEOAMJN-VIFPVBQESA-N 311.223 4.626 0 1 DJAF CCCOc1cc2nc(C=C3CCC3)[nH]c2cc1Br 587964951 KCLUZAZIEFWKGO-UHFFFAOYSA-N 321.218 4.682 0 1 DJAF c1csc(-c2nc3ccc4n[nH]cc4c3c3c2CCCC3)c1 1857548197 JOWZHWLQJUVEAC-UHFFFAOYSA-N 305.406 4.718 0 1 DJAF CC(=CC(=O)O)C[C@H](O)[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@H]21 2356304781 AYRMPPMTOCHJTL-HPUSYDDDSA-N 320.473 4.567 0 1 DJAF CC(=CCO)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@@]2(C)CC[C@H]1C 2356549905 IOJVPVSNCYHILP-MCYKXBRJSA-N 320.473 4.569 0 1 DJAF Cc1ccc(-c2cc(NCCCCCO)c3ccccc3n2)cc1 28246314 LMSIJCSLNBPQFR-UHFFFAOYSA-N 320.436 4.785 0 1 DJAF CCc1ccccc1[C@@H]1NCc2c(Cl)cccc2-n2cccc21 28468922 IRNZMAHYHBDUKX-FQEVSTJZSA-N 322.839 4.886 0 1 DJAF CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC(C)=O 29317195 NEZWJDLKFUFEJN-KSTBUPHCSA-N 324.461 4.590 0 1 DJAF CCCCC/C=C/CCC[n+]1cccc([C@@H]2CCCN2C)c1 38424692 PUHIRFQCFSSDKM-DUIUGDAFSA-N 301.498 4.658 0 1 DJAF C/C(=C/c1ccccc1)n1c2c(c3cc(C)ccc31)CN(C)CC2 45392654 YYCFTXPUNWBOGP-VKAVYKQESA-N 316.448 4.956 0 1 DJAF CN1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 221608851 WRWCUBZPEPXNEE-HJEWZCFVSA-N 302.421 4.913 0 1 DJAF C[C@]12C=C[C@@]3(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C3=CC1)C2 238757061 NHWJVANFEVHGEL-ZNLXNUBKSA-N 300.442 4.960 0 1 DJAF biogenic COc1c(F)cc(-c2nc3cc4ccccc4cc3[nH]2)cc1F 587134296 FOYWIMVYVSYLIN-UHFFFAOYSA-N 310.303 4.670 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(CC(C)C)s1)O2 587411115 RFTWIKPCSPGVFH-MRXNPFEDSA-N 315.438 4.544 0 1 DJAF Cc1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587524554 OLLBMQSNLFWRMN-OAQYLSRUSA-N 306.405 4.754 0 1 DJAF O=C(O)c1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1 1772634519 GTQBHNFCIHILQA-UHFFFAOYSA-N 314.344 4.595 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@@]21C 1857611748 ZQTJQOPWOKKYDC-XXYAPFAXSA-N 314.469 4.579 0 1 DJAF Nc1oc2c(Cl)nccc2c1Nc1ccc(F)c(Cl)c1 1857774873 LNGPFHNSHDOTEE-UHFFFAOYSA-N 312.131 4.600 0 1 DJAF Fc1ccc([C@@H](c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 5974747 VCCSUYJQNJEZSO-FQEVSTJZSA-N 317.367 4.655 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 8551855 AURFZBICLPNKBZ-RCQQOWRMSA-N 318.501 4.595 0 1 DJAF CC(C)[C@@H](C)NCc1coc(-c2ccc(C(C)(C)C)cc2)n1 72182694 PYUQHOPIJZQJMX-CQSZACIVSA-N 300.446 4.773 0 1 DJAF Cc1cccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc12 587068242 NHSPRUGJGGDRTR-UHFFFAOYSA-N 308.772 4.582 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(OC)c(C)cc2[nH]1 587155451 LIUNXZUSPVUCFF-OAHLLOKOSA-N 314.360 4.549 0 1 DJAF Cc1ccc2c(c1C)OCCc1c-2nc2cccc3c2c1CC3 587216294 YZFCBBSHNUAVFU-UHFFFAOYSA-N 301.389 4.552 0 1 DJAF CC(=CCC[C@@]1(C)[C@@H]2CCC[C@](C)(O)[C@]2(C)CC[C@H]1C)C(=O)O 2356563013 NNFYFCOVUAFSET-LHDHZVESSA-N 322.489 4.791 0 1 DJAF CC(C)(C)c1nc(NC(=O)Nc2ccccc2)c2ccccc2n1 13672234 ABIZQMXTMRRNQH-UHFFFAOYSA-N 320.396 4.571 0 1 DJAF COc1cccc(-c2cn(C/C=C(\C)CCC=C(C)C)nn2)c1 66066141 MPCGVNFEWGTHKV-LFIBNONCSA-N 311.429 4.646 0 1 DJAF O=C(Nc1ccccc1Cl)Nc1cccc2ccc(O)cc12 71340550 ZZRAIFAJILLITB-UHFFFAOYSA-N 312.756 4.843 0 1 DJAF Cc1coc2c1[C@@H](OCC(C)C)[C@]1(C)[C@@H](C)CCC[C@H]1C2=O 72112161 LRFHZJLSJMHVQV-YXUGBTPSSA-N 304.430 4.941 0 1 DJAF CC(C)(C)N1CC(N2c3ccccc3C=Cc3ccccc32)C1 169333197 BUCDIAWUURMIMJ-UHFFFAOYSA-N 304.437 4.791 0 1 DJAF CC[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 253961447 YOTSGQVSOQZGGF-LMCOJAPRSA-N 321.420 4.582 0 1 DJAF C=Cc1ccc(-c2nc3c(Br)cc(C)cc3[nH]2)cc1 586882234 WYUNZMREOGTNLX-UHFFFAOYSA-N 313.198 4.944 0 1 DJAF Fc1cc(Cl)cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586884827 JGCUCSZKNCQZKN-SCLBCKFNSA-N 312.775 4.727 0 1 DJAF Cc1ccc(Cc2nc3ccc(F)cc3[nH]2)cc1C(F)(F)F 587095812 WIZDHIALHVSACG-UHFFFAOYSA-N 308.278 4.620 0 1 DJAF Cc1c(Cl)ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587160751 GAYMFVHFAQAUDZ-STQMWFEESA-N 300.764 4.935 0 1 DJAF O=C(Cc1cc(F)cc(F)c1)c1coc2ccc(Cl)cc12 587277971 BVGVGCYYJZFUFD-UHFFFAOYSA-N 306.695 4.790 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C)CC[C@@H]1CC 587479288 HRUCYTPCTBRHQB-YRVVQQKDSA-N 316.441 4.895 0 1 DJAF CCCC[C@]1(CC)NC2(CC2)Cc2ccc(Br)cc21 961610102 AHYCFWCZSCCSGC-KRWDZBQOSA-N 322.290 4.923 0 1 DJAF CC(C)c1nc([C@H]2NCCc3cccc(-c4ccccc4)c32)co1 962663914 DWYAZTQMBZIQAS-HXUWFJFHSA-N 318.420 4.700 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CCOC1=O 2356400859 LXOANRZDSZBXIB-MBOZVWFJSA-N 300.442 4.825 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC=C(C)CC[C@@H](C(C)C)[C@@H](O)C=C1C 2356720525 CERVTUAUCFTECC-GBESFXJTSA-N 320.473 4.574 0 1 DJAF CC[C@H](C)[C@H]1COC(c2cccn2Cc2c(C)cc(C)cc2C)=N1 4970715 XSVZYACAWZRIKN-HNAYVOBHSA-N 324.468 4.653 0 1 DJAF COc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1 27766643 UTZBDGKJQRNTTJ-MFOYZWKCSA-N 324.351 4.637 0 1 DJAF Cc1nc(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1 43064408 BBMSPRHXDZFSPK-UHFFFAOYSA-N 303.287 4.701 0 1 DJAF Cc1cc(-c2ccc(F)cc2F)ccc1C(=O)CCCCCO 58582928 ZOSDFQDDFBSPGE-UHFFFAOYSA-N 318.363 4.676 0 1 DJAF CC(C)c1ccc2c(c1O)C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C 169335980 YZNPGPYMYZNIQX-IMFGXOCKSA-N 302.458 4.517 0 1 DJAF CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)C1 299853037 DMZILZFFWINIES-SJLPKXTDSA-N 319.370 4.714 0 1 DJAF CC(=O)c1ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2c1 587033564 JPALTCWWYSCVOR-JTQLQIEISA-N 310.422 4.619 0 1 DJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cccc(C)c2[nH]1 587076627 XZSFYFOHVUBTJU-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c(C(=O)OC)c2c1 587643093 BBCPAVIXSYZVCZ-GFCCVEGCSA-N 308.381 4.530 0 1 DJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1CC(C)C 587860499 VQEPFWVMXYAVRL-UHFFFAOYSA-N 313.228 4.912 0 1 DJAF Fc1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587962064 QGVFMCZRENFSNA-UHFFFAOYSA-N 302.352 4.960 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@]23C)[C@H](O)O1 2356518468 RKHJZORJMYOBRS-CKAYJIMUSA-N 306.490 4.919 0 1 DJAF CC[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]21 2356596341 GSYGABCZSUAKHS-BBSFQMCSSA-N 308.506 4.697 0 1 DJAF CCCCC=CCCCCC[C@H](O)[C@@H](N)Cc1ccccc1 2356790298 FKPYLTODMCREPA-PMACEKPBSA-N 303.490 4.614 0 1 DJAF CCc1ccccc1Oc1nc(NC(C)C)nc2ccsc12 61928444 GTNUQDRFPPBQKE-UHFFFAOYSA-N 313.426 4.866 0 3 DJAF COC(=O)c1ccc(-c2ccc(-c3cccnc3)cc2C)cc1 45167868 PAQPGCQYJAMSBX-UHFFFAOYSA-N 303.361 4.511 0 1 DJAF Cc1ccc(NCn2nc(-c3ccccc3)oc2=S)cc1C 103228939 XOOFXXRLEAKQMZ-UHFFFAOYSA-N 311.410 4.559 0 1 DJAF Fc1c(Cl)cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F 586883866 MCOGCKDAAQTGOZ-JFEPYHJCSA-N 322.786 4.962 0 1 DJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc3ccccc3cc2[nH]1 587168017 CVHYBPBJPSKLJX-GFCCVEGCSA-N 306.340 4.995 0 1 DJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587169123 STAWWISRNMICAN-SECBINFHSA-N 324.277 4.861 0 1 DJAF Brc1cccc(Cc2cc3c4c(cccc4n2)CC3)c1 587208133 LWEYOKMJAVQVQG-UHFFFAOYSA-N 324.221 4.687 0 1 DJAF Oc1cc2c(cc1-c1cc3c4c(cccc4n1)CC3)CCCC2 587216238 WZNAYBYJPLMVMB-UHFFFAOYSA-N 301.389 4.585 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)C[C@H]1C 587482318 NJZPVQKXQXLYRS-BLVKFPJESA-N 302.414 4.505 0 1 DJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587524287 LLSXMBIZJAXEJL-HXUWFJFHSA-N 306.405 4.889 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1cccc(F)c1 587624590 NIPSJRWVSFWFCM-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF c1ccc(-c2nnc(NC34CC5CC(CC(C5)C3)C4)s2)cc1 28654847 DGLIJMXKGKNROL-UHFFFAOYSA-N 311.454 4.586 0 1 DJAF O=Nc1c(O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12 96903407 OGWLGDJMTQWHFG-UHFFFAOYSA-N 320.270 4.812 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@H](C(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1 96922668 NNPDLFWNUDMXGC-JKBKZWBZSA-N 322.379 4.526 0 1 DJAF COc1cccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc12 586903006 KGSZLPQDTCIJGJ-UHFFFAOYSA-N 304.349 4.807 0 1 DJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cccc(C)c2[nH]1 587011090 GNHAVCWGHGDKCL-UHFFFAOYSA-N 319.433 4.894 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)cc(C)c1Cl)O2 587374035 FTVRGRLJFINCOW-MRXNPFEDSA-N 315.800 4.554 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)C)(c1ccccc1C)O2 587404036 TYFFDHGWCDERNR-OAQYLSRUSA-N 323.436 4.792 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1csc(Cl)c1)CC2=O 587492983 DUDPCRDHYFSSKJ-CQSZACIVSA-N 322.813 4.766 0 1 DJAF CCOc1cc(-c2nc3cc(Cl)cc(F)c3[nH]2)ccc1C 587779004 WFXCGSAFZWHMRT-UHFFFAOYSA-N 304.752 4.730 0 1 DJAF CCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818527 IICJEEULESXOFP-MFKMUULPSA-N 314.242 4.744 0 1 DJAF COc1c(O)c(C)c(CC=C(C)CCC=C(C)C)c(O)c1OC 2356313044 RNUCUWWMTTWKAH-UHFFFAOYSA-N 320.429 4.659 0 1 DJAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CCC(=CC(=O)O)O2 2356353188 JRTIPZZHBKLULA-MDUILUSMSA-N 306.446 4.767 0 1 DJAF Cc1c(CC(=O)O)cc(-c2ccccc2)cc1-c1ccccc1 1488289 YIPHRJJRJSKOFJ-UHFFFAOYSA-N 302.373 4.956 0 1 DJAF CC(C)N1CCC(Oc2ccc(CNc3ccccc3)cc2)CC1 13641202 LBIHKNJGZIBWIY-UHFFFAOYSA-N 324.468 4.550 0 1 DJAF CN(C)CCCCOc1ccccc1/C=C/c1ccc(F)cc1 27729389 NNEFBFCUIMBPQA-FMIVXFBMSA-N 313.416 4.717 0 1 DJAF CN1CCC(c2cc(-c3ccncc3)c(-c3ccsc3)[nH]2)CC1 28476672 VIBIIOBZIIQNRT-UHFFFAOYSA-N 323.465 4.614 0 1 DJAF CC(=O)c1c(O)c2ccc3c(c2c2oc(C)nc12)CCCC3(C)C 34640178 YBVYUDQHVNAUQD-UHFFFAOYSA-N 323.392 4.812 0 1 DJAF Cc1cc2c(s1)CN(C)C[C@@H]2c1ccc(C(F)(F)F)cc1 38157526 IOVFGRMPQXQOBE-CQSZACIVSA-N 311.372 4.653 0 1 DJAF Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F 40972444 DZEUSCNAQKYWAB-UHFFFAOYSA-N 317.363 4.971 0 1 DJAF OCc1cc2c(o1)c1ccccc1n2Cc1cccc(Cl)c1 96917701 CRKSCWBQGRHEER-UHFFFAOYSA-N 311.768 4.582 0 1 DJAF CC(C)=CCC/C(C)=C\COc1ccc(/C=C/C(=O)O)cc1 138292876 YVUIEZRRBFTENR-SVJYBPAOSA-N 300.398 4.856 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](CO)[C@]2(C)CC[C@@H](C)CC(=O)O 169657800 WJKNXKAPAFRTHJ-GVJFSJSTSA-N 322.489 4.649 0 1 DJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cncnc2[nH]1 587074462 VNRFVTCHJZDLQE-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF O=C1CC2(CC(c3ccccc3)C2)Oc2c1ccc1c2CCCC1 587524880 OAQTXPSUMXDVMJ-UHFFFAOYSA-N 318.416 4.847 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3ncccc3C)c2c1 587640529 AVSJTZSTOCTUJI-GFCCVEGCSA-N 321.424 4.946 0 1 DJAF CCOc1cc(-c2nc3ccc(Cl)c(C)c3[nH]2)ccc1C 587778320 LSZDWNDUJPUAFL-UHFFFAOYSA-N 300.789 4.899 0 1 DJAF CC1=C[C@H](O)CC(C)=CC[C@]2(C)CC[C@@](O)(C(C)C)[C@H]2CC1 2356560231 QIGQVUVPATYGMN-VNTMZGSJSA-N 306.490 4.617 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@H](O)C=C1C 2356687104 DKQIFANEGGFWQF-GUDVDZBRSA-N 320.473 4.574 0 1 DJAF Cc1ccc(CN2CC[C@](C)(Oc3cccc(Cl)c3)C2)cc1 61905156 CFAFHFCOSOKAPO-IBGZPJMESA-N 315.844 4.692 0 3 DJAF CCC[S@@](=O)c1cnc2ccccc2c1Nc1ccccc1C 27082244 YXZAVOOIJOHLNX-QHCPKHFHSA-N 324.449 4.804 0 1 DJAF C[C@H]1CCCN(Cc2coc(-c3cccc4ccccc34)n2)C1 72103261 TXWWQXTYWUCLHU-HNNXBMFYSA-N 306.409 4.727 0 1 DJAF CCCCCCc1ccc2c(ccn2C(=O)CCCC(=O)O)c1 95586487 PSJMFNQZQTUWBN-UHFFFAOYSA-N 315.413 4.659 0 1 DJAF CC(C)(C)O[C@H]1CC[C@@H]2[C@H]3CC[C@H](CCO)C[C@H]3CC[C@]12C 169372671 FCJFBYQAMNQGPO-SGTQZHETSA-N 308.506 4.795 0 1 DJAF CN(C)[C@]1(c2ccccc2)CC[C@@H](OCc2ccccc2)CC1 299834101 UCGMDNNGRIWRPN-MEMLXQNLSA-N 309.453 4.603 0 1 DJAF CCc1nc2ccc(C)cc2n1CCCOc1ccc(C)cc1 473248529 OJBCRSOCZZPMPO-UHFFFAOYSA-N 308.425 4.685 0 1 DJAF Cc1cccnc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587106223 MBHTWBYECDNSEU-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1F 587152954 TXPRAJUPGSNMNM-MNOVXSKESA-N 304.727 4.766 0 1 DJAF Cn1cc(/C=C/c2cc3c4c(cccc4n2)CC3)c2ccccc21 587211899 YOSLNBUDEDZKHH-VAWYXSNFSA-N 310.400 4.996 0 1 DJAF Cc1ccc(NC(=O)c2c(C)[nH]c3cccc(F)c23)cc1Cl 587633224 VXLXSSFNRJEINK-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3cccnc3)c2c1 587643854 XUYYEHIPNZSFSE-LBPRGKRZSA-N 307.397 4.637 0 1 DJAF Cn1ccc2c3ccccc3nc-2c1C(=O)c1ccccc1Cl 653782473 GDIJIFWJNZWRSF-UHFFFAOYSA-N 320.779 4.563 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cc(C)c(C)o2)N1 962955441 SGIJUJPHADIYEW-JLTOFOAXSA-N 308.425 4.566 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1nc(C2CC2)cs1 963226914 IMTOZYZEKHSOIK-FZKQIMNGSA-N 312.482 4.767 0 1 DJAF CC(C[C@@]1(C)CCc2ccccc21)=C(C)C(=O)OC(C)(C)C 2356765164 VAFMVOFTSJJGQO-HXUWFJFHSA-N 300.442 4.959 0 1 DJAF CCn1cc([C@@H](c2ccc(F)cc2)n2ccnc2)c2ccccc21 3917251 RHABPMUKMVYRLG-HXUWFJFHSA-N 319.383 4.635 0 1 DJAF Cc1ccc([C@@H]2N(c3ccc(C)cc3)C(=O)C2(Cl)Cl)cc1 66258638 OWCMYNWOFKKFSL-HNNXBMFYSA-N 320.219 4.565 0 1 DJAF CC(C)[C@H](C)NCc1coc(-c2ccc(C(C)(C)C)cc2)n1 72182695 PYUQHOPIJZQJMX-AWEZNQCLSA-N 300.446 4.773 0 1 DJAF CN(C)CCCCC[C@H](c1ccc(Cl)cc1)c1ccccn1 169349867 JEGXCIKLLPNDSJ-GOSISDBHSA-N 316.876 4.989 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 299849509 AURFZBICLPNKBZ-ANETWUKTSA-N 318.501 4.595 0 1 DJAF CC[C@]1(C)C[C@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586891463 RAYZSLIFAKIQBV-ZUZCIYMTSA-N 307.235 4.846 0 1 DJAF Cc1ccc(/C=C/c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1F 587146139 APPKRFOSGSJLNU-SNAWJCMRSA-N 322.170 4.883 0 1 DJAF CC/C=C(/C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819328 LTHJFKCPORGEQI-HZCRDZAESA-N 312.226 4.520 0 1 DJAF Cc1ccn(C[C@H](C)c2nc(-c3ccc(C)c(C)c3)cs2)n1 587920744 MAONCPQRALDIOS-AWEZNQCLSA-N 311.454 4.736 0 1 DJAF Cc1c(Br)cnc2[nH]c(CC3CCCCCC3)nc12 587961387 SQOGZQDPEGVYJF-UHFFFAOYSA-N 322.250 4.542 0 1 DJAF Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCc2ccccc2)c1 1772630047 AKHZTZTXFUYYJF-NHCUHLMSSA-N 321.464 4.735 0 1 DJAF O=C1C[C@@H](c2ccccc2)Cc2nc3ccc(Cl)cc3cc21 1911584753 OBMLBDQOOAJROV-ZDUSSCGKSA-N 307.780 4.801 0 1 DJAF CC(=O)CC[C@@H]1[C@@H](C[C@@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C 2356598666 XBFZOHMYMWZROB-KBRIMQKVSA-N 316.441 4.551 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2 13302135 QBSIRAFQXBAHET-PXNSSMCTSA-N 300.442 4.725 0 1 DJAF biogenic COc1ccc2cc(-c3cccnc3)ccc2c1Br 13674462 ZVOWEWSHEFYCIY-UHFFFAOYSA-N 314.182 4.673 0 1 DJAF in-vivo CCN(CC)CCC[C@H](C)N[C@H]1CC=Nc2cc(Cl)ccc21 28822354 ODKGOJZCLRLZMS-YOEHRIQHSA-N 321.896 4.587 0 1 DJAF C[C@H](CCCCCCCC(=O)O)CCCCCCC(=O)O 38789210 AUZCEKNHWOIGQH-OAHLLOKOSA-N 300.439 4.863 0 1 DJAF Cc1cc(Cl)c2c(c1)CN1CN2Cc2cc(C)cc(Cl)c21 103181354 OZZIEINKUGAVSA-UHFFFAOYSA-N 319.235 4.908 0 1 DJAF Cc1ccc(CSCCc2nc3cc(C)c(F)cc3[nH]2)cc1 586971062 SGAAOSHPWPKFAG-UHFFFAOYSA-N 314.429 4.795 0 1 DJAF O=C(NCCCc1ccccc1)N1CCCC[C@@H]1c1ccccc1 1191176007 VLHAEHXEXNWPGJ-HXUWFJFHSA-N 322.452 4.556 0 1 DJAF C[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 1857775075 ZCVJTADEQAWYPN-DBVUQKKJSA-N 307.437 4.838 0 1 DJAF CC/C=C/CCCCCCCCC/C=C1\C(=O)O[C@H](C)[C@H]1O 13462081 JMRZWEJGSYZVKI-BCGQDAMJSA-N 308.462 4.696 0 1 DJAF C[C@H](Cc1cccc2ccccc12)NCCCc1ccccc1 13736019 ZQVJZKCHKXLAIC-GOSISDBHSA-N 303.449 4.993 0 1 DJAF C[C@@H](CCCCCCCCCCCCC(=O)O)CC(=O)O 38789195 RMCPRRDMUKXQID-HNNXBMFYSA-N 300.439 4.863 0 1 DJAF CCCCC[C@@H]1/C=C/[C@@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O1 169290076 PQCNSZMJCICDHV-INZCJKSWSA-N 318.457 4.760 0 1 DJAF Cc1ccc(Nc2nnc([C@@H](C)Oc3ccc(C)cc3)o2)cc1 169702758 UGFZEFPJDVDEGL-CQSZACIVSA-N 309.369 4.570 0 1 DJAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc4c(c3[nH]2)CCCC4)cc1 586891982 RQSBPOIVDRXTEG-XOBRGWDASA-N 320.436 4.587 0 1 DJAF COc1cc2nc([C@@H]3Cc4ccccc4S3)[nH]c2cc1Cl 587041312 BEOWVVKTNLWRDS-HNNXBMFYSA-N 316.813 4.614 0 1 DJAF Fc1ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2c1F 587086181 WFABBYOLTPXELU-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF FC(F)(F)c1cccc(Cc2cnc3cccc4c3c2CC4)c1 587210217 KDHGVAICTVBCNT-UHFFFAOYSA-N 313.322 4.943 0 1 DJAF CCCCSc1ccc2nc(NC(=O)OCC)sc2c1 1857774081 FEWRBUXCIKJHNY-UHFFFAOYSA-N 310.444 4.757 0 1 DJAF Cc1ccccc1Nc1c(-c2cccs2)nc2ncccn12 4903123 RTIXDTVQOBAQBR-UHFFFAOYSA-N 306.394 4.510 0 1 DJAF CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 29481110 VTUWUYTVHRWRGM-SUMWQHHRSA-N 322.235 4.837 0 1 DJAF Cc1ccccc1[C@H](Cc1ccc(Cl)cc1)Cn1ccnc1 33493859 VIPBWTDKVSVOJX-QGZVFWFLSA-N 310.828 4.871 0 1 DJAF COc1ccc(Cn2ccc3c(-c4ccco4)cccc32)cc1 72111305 IMQBIAUWWSREHE-UHFFFAOYSA-N 303.361 4.958 0 1 DJAF CC[C@H](C)CNc1cc(-c2ccc(C(F)(F)F)cc2)ncn1 82162455 ICMFTBHLLMCPTH-NSHDSACASA-N 309.335 4.620 0 1 DJAF Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@H](C)OC(O)=C32)cc1 101709453 KZXGPNGPOAPKEG-ORAYPTAESA-N 320.392 4.813 0 1 DJAF Clc1ccc2c(c1)nc(C(Cl)(Cl)Cl)c1cccn12 169348643 LVHHHNAXQQDNHZ-UHFFFAOYSA-N 320.006 4.968 0 1 DJAF Cc1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1C 587023083 DKHBLBCTSRSWIQ-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF O=C1C[C@H](c2cc(Cl)cs2)Oc2c1ccc1c2CCCC1 587530042 CKXKWWBEEULKFL-OAHLLOKOSA-N 318.825 4.987 0 1 DJAF CN1C[C@H](c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@@H]21 1857575781 FUBUNIOLVKUXOG-PWRODBHTSA-N 307.437 4.668 0 1 DJAF CN1C[C@H](c2ccc(-c3ccccc3)cc2)O[C@H]2CCCC[C@H]21 1857575782 FUBUNIOLVKUXOG-QHAWAJNXSA-N 307.437 4.668 0 1 DJAF Cc1cc(O)c(C(=O)O)c(C=Cc2ccc3ccccc3c2)c1 1857626385 BKDMHDPUNSRQJE-UHFFFAOYSA-N 304.345 4.722 0 1 DJAF COc1cccc(-c2csc(-c3cccc(F)c3F)n2)c1 95560577 OWBYDQBRBGFHHU-UHFFFAOYSA-N 303.333 4.764 0 1 DJAF CC1(C)CN=C(c2ccccc2)N(Cc2ccc(Cl)cc2)C1 103198145 CIKTVDFESIHPGY-UHFFFAOYSA-N 312.844 4.629 0 1 DJAF CC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O2)[C@H]3CC1 169654111 QYAGHCHYJBWUOC-XAMWDVODSA-N 302.458 4.881 0 1 DJAF CC(C)CCOc1ccccc1[C@H]1CC(=O)c2ccccc2O1 299855376 AXXJQUOEJALODW-HXUWFJFHSA-N 310.393 4.818 0 1 DJAF Cc1c(Cl)ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883054 FVCJRFCNMVSBID-RSLFNQERSA-N 300.833 4.993 0 1 DJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc3ccccc3cc2[nH]1 587168018 CVHYBPBJPSKLJX-LBPRGKRZSA-N 306.340 4.995 0 1 DJAF Brc1ccc(-c2cc3c4c(cccc4n2)CC3)s1 587361685 YVFGAGOURVBXBO-UHFFFAOYSA-N 316.223 4.824 0 1 DJAF C[C@@H](c1ccccc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587527413 VEVCZQIHURRJRM-VBKZILBWSA-N 306.405 4.703 0 1 DJAF CCOc1ccc(OCC)c(-c2nc3c(C)ccc(C)c3[nH]2)c1 587777623 CDXFBJAKTNAYIM-UHFFFAOYSA-N 310.397 4.644 0 1 DJAF CCC(=O)[C@@H](C)CCCC=CC[C@H](O)C=Cc1csc(C)n1 2356332669 HYNDSRJYSBDNCW-YOEHRIQHSA-N 321.486 4.557 0 1 DJAF Cc1c(-c2ccc3c(c2)OCO3)oc2ccc([C@H](C)[C@H](C)O)cc12 2356462551 WRKJXAHYNKNVGD-YPMHNXCESA-N 324.376 4.621 0 1 DJAF CC1=C2C(=O)OC[C@]2(C)[C@H]2C[C@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C 2356808141 YMLJOCZBFICBMJ-YMDJXIFWSA-N 302.458 4.738 0 1 DJAF Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1 1512577 LPJNRJXWXMNHIA-UHFFFAOYSA-N 311.388 4.910 0 1 DJAF Cc1c(Cl)cccc1O[C@@H](c1ccccc1)C1CCNCC1 13530951 ZBGZSYCCKZNBEE-IBGZPJMESA-N 315.844 4.768 0 1 DJAF CC(C)(C)c1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1 13729918 CSTCXYFZARVQDX-UHFFFAOYSA-N 313.485 4.679 0 1 DJAF CCc1ccc([C@H]2NCc3cc(Cl)ccc3-n3cccc32)cc1 28466044 WVZJVGDDHAUUFI-HXUWFJFHSA-N 322.839 4.886 0 1 DJAF CCOc1ccc(-c2ccc(C(=O)Nc3cccc(C)c3)o2)cc1 28972641 OYINDXYEWWOYJC-UHFFFAOYSA-N 321.376 4.906 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@@H]2CC[C@H]1N2C 29324125 IPNBFKHSLCHSJS-CODJPFMTSA-N 321.464 4.694 0 1 DJAF CC(C)CCN1c2ccccc2[C@@]2(CCC(C)C)CCN(C)[C@H]12 40836299 ZYKGTEZXVRKGSC-NHCUHLMSSA-N 314.517 4.888 0 1 DJAF Cc1ccc2cccc(OCc3c(Cl)cncc3Cl)c2n1 43061221 LVRDERXYCMGLNO-UHFFFAOYSA-N 319.191 4.824 0 1 DJAF CCN(CC)CC[C@H](C)Cc1cc(Cl)c2cccnc2c1O 95598371 YVTILXWESGQCOC-ZDUSSCGKSA-N 320.864 4.504 0 1 DJAF CCC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1 169699948 BIMHVIWEJQIWMC-UHFFFAOYSA-N 308.356 4.698 0 1 DJAF CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)C(=O)OC 230616810 DYFXKQIZAHPOSD-NEDUEBAWSA-N 308.462 4.720 0 1 DJAF Fc1cc(Cl)cc2[nH]c(-c3ccc(OC(F)F)cc3)nc12 587130293 HBZWFUJEJHVYRS-UHFFFAOYSA-N 312.678 4.624 0 1 DJAF CCC1=CN(CC(=O)c2ccc(-c3ccccc3)cc2)[CH]C=C1 2356864107 YPDFIYNYLAMSTO-UHFFFAOYSA-N 302.397 4.864 0 1 DJAF C/C1=C\[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1 4642941 RIVKDDXPCFBMOV-PTDQARIVSA-N 306.490 4.783 0 1 DJAF in-vitro O=C(O)c1ccc(Cc2ccc(Oc3ccccc3)cc2)cc1 13740028 GHORJUWYIFXSFA-UHFFFAOYSA-N 304.345 4.768 0 1 DJAF C=C(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 14410470 BKCHVXPKTRKXKJ-TYPHKJRUSA-N 312.453 4.903 0 1 DJAF biogenic FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1 29239407 LWXKKDYZAXBAPH-ZWKOTPCHSA-N 317.354 4.988 0 1 DJAF O=C(O)C[C@H](c1ccccc1)c1cc2cc(Cl)ccc2o1 43022230 JMKNBTZLHSBFLO-CQSZACIVSA-N 300.741 4.693 0 1 DJAF COC(=O)c1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)cc1 59612046 VQCQKBHCWLUZSH-UHFFFAOYSA-N 323.417 4.881 0 1 DJAF C/C1=C\CC/C(C)=C/C[C@H]([C@@](C)(O)CO)CC/C(C)=C/CC1 142320705 XBRPQQXIJUFQAC-ZUYTVSJQSA-N 306.490 4.929 0 1 DJAF CSCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587101916 JLPSPYRECKKLJJ-UHFFFAOYSA-N 319.429 4.660 0 1 DJAF Nc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587105209 SSAKNRZXTOQRDW-UHFFFAOYSA-N 322.367 4.695 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(F)c(F)c(F)c3[nH]2)c1F 587152819 RKPHJFSMGNYKOV-HTQZYQBOSA-N 324.252 4.530 0 1 DJAF CCOC(=O)c1c(-c2cccnc2)[nH]c2ccc([C@@H](C)CC)cc12 587644057 LWQBMYHFCCEGFW-ZDUSSCGKSA-N 322.408 4.920 0 1 DJAF Cc1cc(N(C)c2ccc3c(c2)c2ccccc2n3C)ccn1 1857604989 BNOMLXBKTZXIAC-UHFFFAOYSA-N 301.393 4.803 0 1 DJAF S=C(Nc1ccc2[nH]ccc2c1)Nc1cccc2cnccc12 1857763937 ZXIUXFLRNUUQPL-UHFFFAOYSA-N 318.405 4.525 0 1 DJAF Cn1c(-c2cccc(F)c2)cc2cnc(Nc3cccnc3)cc21 74373039 PEWUDSZVPCCEKB-UHFFFAOYSA-N 318.355 4.518 0 3 DJAF Cc1ccc(-c2nc3ccc(C)cn3c2Cc2ccccn2)cc1 95571045 ALOXMJHJPMLKMV-UHFFFAOYSA-N 313.404 4.604 0 3 DJAF CCc1ccc(C2=CS/C(=C3/C=Nc4ccccc43)N2)cc1 104032203 XPLOEKTZGLYKKG-MNDPQUGUSA-N 304.418 4.969 0 3 DJAF Cc1c(C)c2c(c(C)c1N)C[C@@](C)(CSc1ccccc1)O2 13652077 JIVJQOIRHLYLOY-IBGZPJMESA-N 313.466 4.680 0 1 DJAF Fc1ccc2[nH]c3c(c2c1)[C@@H]1CC[C@H](C3)N1Cc1ccccc1 13861314 XNEILRWYILYORS-BEFAXECRSA-N 306.384 4.569 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2/C(=C/C=C3CCC(=O)CC3)CCC[C@@]21C 26637155 PAPBVNBJQZGVOA-JSRLLJKBSA-N 300.442 4.788 0 1 DJAF CCN(CC)CCC[C@@H](C)N[C@H]1CC=Nc2cc(Cl)ccc21 28822353 ODKGOJZCLRLZMS-PBHICJAKSA-N 321.896 4.587 0 1 DJAF NC[C@H](OCc1ccc(-c2ccccc2)cc1)c1ccccc1 84703973 RDHGSZMIANFAQP-NRFANRHFSA-N 303.405 4.570 0 1 DJAF CCCCc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587404327 DOJMLVXQQNKHDS-IBGZPJMESA-N 309.409 4.626 0 1 DJAF O=C1C[C@@H](c2cc(F)cc(F)c2)Oc2c1ccc1c2CCCC1 587508123 YVLLRTSWLQIVDX-SFHVURJKSA-N 314.331 4.550 0 1 DJAF CC1=CCCC(C)=CC[C@@H]([C@](C)(O)CO)CCC(C)=CCC1 2356760315 XBRPQQXIJUFQAC-WOJBJXKFSA-N 306.490 4.929 0 1 DJAF c1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccn3)n2)cc1 1503658 XEAFEOAPONXWLL-UHFFFAOYSA-N 324.387 4.949 0 1 DJAF CCCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2 13520368 RBWPBJRIJOEHCN-UHFFFAOYSA-N 320.483 4.795 0 1 DJAF CC(/C=C/C(=O)O)=C\[C@H](C)Oc1cccc(Cc2ccccc2)c1 66111825 JSOBVALNEBVGKW-ATCOOXPTSA-N 322.404 4.632 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 586882230 WWTMOIDCQSOLFL-UHFFFAOYSA-N 322.408 4.689 0 1 DJAF Cc1nccc2[nH]c([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc12 587051852 UOCRPKNOSJFAQA-UWVGGRQHSA-N 318.207 4.844 0 1 DJAF CSc1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587081401 URPOFTCMCFEJKC-OAHLLOKOSA-N 316.813 4.614 0 1 DJAF FC(F)(F)c1ccccc1Cc1nc2ccc(Cl)cc2[nH]1 587098947 UZCRNWDNHYGMIJ-UHFFFAOYSA-N 310.706 4.826 0 1 DJAF Cc1c(Cl)ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115614 RVEGSXGRDGSVRN-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF Clc1ccnc2[nH]cc(-c3cc4c5c(cccc5n3)CC4)c12 587209012 FIRGMUUSFXLUGP-UHFFFAOYSA-N 305.768 4.530 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)cc(C)c1)CC2=O 587484587 SWJVMDJQPZQDRO-IBGZPJMESA-N 310.393 4.668 0 1 DJAF CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc([C@H](C)CC)cc12 587642671 UIVJHVRNFFFLMR-SECBINFHSA-N 313.319 4.877 0 1 DJAF CCCCCC=CC[C@H](O)C=CC=CC=C[C@@H]1CCCC(=O)O1 2356312498 CQEASLKHOXPRHQ-RBUKOAKNSA-N 318.457 4.638 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)C(=O)C[C@@]2(C)C(C)=CCC[C@H]12 2356379781 HWCYFTKMERSBHI-QOJCHSLYSA-N 318.457 4.775 0 1 DJAF CC1=CC=C(C(C)C)CC[C@](C)(O)[C@@H](O)CCC(C)=CCC1 2356539237 HLZAFQLCVOUSQF-PMACEKPBSA-N 306.490 4.928 0 1 DJAF CN(Cc1ccccc1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1 195480756 YRDHDRGKBSXFFA-RTBURBONSA-N 318.420 4.721 0 3 DJAF O=C1/C(=C\c2ccccc2)c2ccccc2N1Cc1ccccc1 5766075 HUWZZKFTIUIIDS-HKWRFOASSA-N 311.384 4.774 0 1 DJAF COc1ccc2c(c1)sc1c(=O)oc(-c3ccccc3)cc12 43079275 LIDSOAHJEUKIPU-UHFFFAOYSA-N 308.358 4.683 0 1 DJAF CCc1c(C)[nH]c(=O)c(C(C)C)c1O[C@H]1C[C@@H](C)C[C@@H](C)C1 102157464 BKNWDKOPCWYMQQ-AGGWBTHJSA-N 305.462 4.573 0 1 DJAF CC1(C)C=Cc2c(ccc3cc(-c4cc(O)cc(O)c4)oc23)O1 238781947 FOQFAPPBTQMKSR-UHFFFAOYSA-N 308.333 4.695 0 1 DJAF Cc1cc(Cl)cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883037 FHOWFZGIUILLOE-LFPKGMGHSA-N 300.833 4.993 0 1 DJAF COc1cc(-c2nc3cc4ccccc4cc3[nH]2)cc(Cl)c1O 587046603 XUTNMSTZEKCXCG-UHFFFAOYSA-N 324.767 4.751 0 1 DJAF Clc1ccc2c(c1)C[C@H](c1nc3ccc(Cl)cc3[nH]1)O2 587080811 PWAGEMZLFPCRDQ-CQSZACIVSA-N 305.164 4.546 0 1 DJAF CC(C)(C)c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587174800 SPCWRJKJZHAWPG-QGZVFWFLSA-N 310.372 4.676 0 1 DJAF Cc1cccc2c3c([nH]c12)-c1nc2cccc4c2c(c1CC3)CC4 587212322 SGVKSZSVDJTFBZ-UHFFFAOYSA-N 310.400 4.889 0 1 DJAF Cn1ccc2c(-c3ccc(C(=O)O)cc3)cc3c(c21)[C@H]1CC[C@H]3C1 101842035 VXQAMJKHQALOKE-GJZGRUSLSA-N 317.388 4.908 0 3 DJAF CC12C[C@H]3CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)C34C[C@H]1[C@H]2C4 15268893 MWAMRLIQNGNHLA-RZPLUKALSA-N 302.458 4.730 0 1 DJAF biogenic CCCC(=O)Nc1n[nH]c2cc(-c3ccc(CC)cc3)ccc12 34127015 QRQNNGSYNOKPBH-UHFFFAOYSA-N 307.397 4.531 0 1 DJAF C/C(=C\CO)CC[C@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 35883139 XFADQGUJWIMYJI-RPKVGTMSSA-N 308.506 4.699 0 1 DJAF Clc1cccc(-c2ccccc2OCCC2CCNCC2)c1 49052716 SIGGULXZWOEEQJ-UHFFFAOYSA-N 315.844 4.776 0 1 DJAF C/C1=C/CC/C(C)=C/CC/C(C)=C/C=C(\C(C)(C)O)[C@@H](O)C1 195339227 SAZDJCIBQKXMSM-RVFQJPMUSA-N 304.474 4.848 0 1 DJAF Fc1cc2nc(-c3ccc(-c4nccs4)cc3)[nH]c2cc1F 587023255 GRKIBLBZBIYGAU-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF CC(C)Oc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587780421 AFIFKQRYNKYXFV-TWGQIWQCSA-N 322.408 4.580 0 1 DJAF CCc1ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2c1 587970616 LORKJSFGSZPWEX-UHFFFAOYSA-N 318.420 4.555 0 1 DJAF CC(=CC(=O)O)[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)O1 2356620908 IHFQYDMTHUFNRO-RQQUZUBOSA-N 320.473 4.808 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)C(=CCC[C@H]1C)C2 2356664442 UVHYLUJFQSYBEK-FMEYXAORSA-N 302.414 4.747 0 1 DJAF CC1=CC[C@H](O)C(C)=C[C@@H]2[C@H](CC[C@H](C)CC(=O)C1)C2(C)C 2356820082 FHZRKZOSEOXBAJ-YFYLHZKVSA-N 304.474 4.681 0 1 DJAF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@]1(C)c3cocc3CC[C@@H]12 14714150 YFZYFNYVLQHVOU-USYVTKNRSA-N 300.442 4.905 0 1 DJAF biogenic O=C(O)CCCCCCc1ccc(Cc2ccc(O)cc2)cc1 26940054 FGVSKLLVTZTHPI-UHFFFAOYSA-N 312.409 4.561 0 1 DJAF C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]2(C)CCC(=O)C[C@H]12 40845549 FMMAXSKNZWFVEU-UIABNVFGSA-N 318.501 4.595 0 1 DJAF COc1cccc([C@@](C)(O)/C=C/[C@H]2C(C)=CCCC2(C)C)c1 49067354 XBIXZSGZZAGIEA-CDBZTZBOSA-N 300.442 4.841 0 1 DJAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3ccoc3)CCC[C@@H]12 238764933 VKIGFTLNTKUXNT-RWQQGDIJSA-N 304.430 4.608 0 1 DJAF O=NCc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 587189452 BGDCDYYIWJBKIM-UHFFFAOYSA-N 306.152 4.803 0 1 DJAF CC(C)(C)c1cccc2nc(-c3cc4cc(N)ccc4o3)[nH]c12 587252688 JJUVNTMWPZCNQQ-UHFFFAOYSA-N 305.381 4.856 0 1 DJAF Cc1cccc(C)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524129 KFTICCXDOATTKT-IBGZPJMESA-N 306.405 4.889 0 1 DJAF CCCC[C@@]1(CC)NC2(CC2)Cc2ccc(Br)cc21 961610108 AHYCFWCZSCCSGC-QGZVFWFLSA-N 322.290 4.923 0 1 DJAF Cc1sc2c(c1C)CCN[C@H]2c1c(Cl)[nH]c2ccccc12 963025731 OVLQLCDJPPCFJF-HNNXBMFYSA-N 316.857 4.735 0 1 DJAF COc1cc(/C=C/c2ccccc2)c(C=O)c(O)c1CC=C(C)C 1857607038 AABJRBOMCYUNPJ-ZHACJKMWSA-N 322.404 4.892 0 1 DJAF CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1 13727238 DTZBHUMFEUZNDI-UHFFFAOYSA-N 320.392 4.970 0 1 DJAF CC(C)=CCC[C@@H](C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1 13756366 WNDKOAFJEWVBCG-IMFGXOCKSA-N 305.506 4.551 0 1 DJAF C/C1=C\CC[C@](C)(O)[C@H]2C[C@@H]2[C@@](C)(C/C=C/C(C)(C)O)CC1 14635804 IHSCKGWZAXSIOS-DULQZTKTSA-N 306.490 4.617 0 1 DJAF CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(F)cc2)oc1O 17511385 XLGVUVBZJBIFPZ-GDNBJRDFSA-N 320.323 4.833 0 1 DJAF c1ccc(CCCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1 26171290 ILJRONJWSZAKLJ-RBBKRZOGSA-N 305.465 4.671 0 1 DJAF CC(C)(C)C(=O)c1sc2nc(-c3cccs3)ccc2c1N 27090083 JUVAWIPDNYOYJC-UHFFFAOYSA-N 316.451 4.836 0 1 DJAF CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccncc1 27187233 IVFXRNLKWBTXTF-UHFFFAOYSA-N 317.388 4.862 0 1 DJAF C=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1 28765285 XGMAJGBFBJBIAY-UHFFFAOYSA-N 310.784 4.635 0 1 DJAF c1ccc(-c2cc(-c3csc(Nc4ccccn4)n3)on2)cc1 66075894 UAKGYGXMMHXSKJ-UHFFFAOYSA-N 320.377 4.604 0 1 DJAF C[C@H](NCc1coc(-c2ccccc2Cl)n1)c1ccccc1 72185424 DASHYDVAGFUREM-ZDUSSCGKSA-N 312.800 4.846 0 1 DJAF FC(F)(F)c1nc2cc(Cl)c(Cl)cc2n1CC1CC1 82154731 FRROFRFAQMVYRA-UHFFFAOYSA-N 309.118 4.772 0 1 DJAF c1ccc(COc2nn(Cc3ccccc3)c3ccccc23)cc1 103262979 LSHSFAITCUQCLP-UHFFFAOYSA-N 314.388 4.664 0 1 DJAF CCCCCCn1cc(C(=O)CCCC(=O)O)c2ccccc21 103270829 CJIJOXPWWLCZLK-UHFFFAOYSA-N 315.413 4.659 0 1 DJAF c1cc2c3c(c1)OC[C@H](c1cccc4ccccc14)N3CCC2 103283385 YRXOHVJCOQECFS-LJQANCHMSA-N 301.389 4.726 0 1 DJAF O=N/C=C1/C=CC=CN1c1ccc(N2C=CC=C/C2=C\N=O)s1 210563130 PDLRHQCPNGMARP-HEEUSZRZSA-N 324.365 4.744 0 1 DJAF Fc1ccc(/C=C(/c2nc3cccnc3[nH]2)c2cccs2)cc1 587164293 POBFTHZNRJJHGX-SDNWHVSQSA-N 321.380 4.747 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)-c1nc2cccc4c2c(c1CC3)CC4 587212282 RONOLZJNUVRIIE-UHFFFAOYSA-N 310.400 4.889 0 1 DJAF c1ccc(-c2cc(N3CCCCC3)nc(-c3ccccc3)n2)cc1 1020128 WDKFKSATBYMDIV-UHFFFAOYSA-N 315.420 4.801 0 3 DJAF CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2c(OC)cccc21 13835645 QZDVQQONEBAAHC-SWLSCSKDSA-N 322.235 4.798 0 1 DJAF NCCCS[C@@H]1c2ccccc2Oc2c(Cl)cccc21 25971215 IYPKULNNRAGJTB-MRXNPFEDSA-N 305.830 4.617 0 1 DJAF Fc1ccc(-c2c[nH]cc2[C@@H](c2ccccc2)n2ccnc2)cc1 28235309 YDIILLYLKZAQDX-HXUWFJFHSA-N 317.367 4.655 0 1 DJAF O=C1CCC[C@@H](c2ccccc2)N1CCC1=CCc2ccccc21 28567904 GYEPXPNIWUTXDF-NRFANRHFSA-N 317.432 4.770 0 1 DJAF CCc1cc(Cl)ccc1Oc1ccc(C)cc1CC(=O)O 28765937 JFNWHHNQXXUZHV-UHFFFAOYSA-N 304.773 4.630 0 1 DJAF CC[C@@H](C)Nc1ncc(-c2ncc(C)o2)c(-c2cccc(C)c2)n1 82173689 KGMBNFBGSARGNA-CYBMUJFWSA-N 322.412 4.626 0 1 DJAF CCc1nccn1[C@@H](c1ccccc1)c1cc2ccccc2o1 95590404 GFCARFXQSCOCLG-FQEVSTJZSA-N 302.377 4.829 0 1 DJAF C[C@@]12CCc3occc3[C@@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@](C)(O)C3 169367178 ZZDXRSKJVYHRCE-AAUSBXNCSA-N 300.442 4.667 0 1 DJAF N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 196444656 IHEBYSXJXPXZKN-UHFFFAOYSA-N 322.371 4.912 0 1 DJAF CCCc1c(O)ccc2c1OC(C1CCC1)(C1CCC1)CC2=O 587488703 KRPOVYJWYMYFFS-UHFFFAOYSA-N 314.425 4.649 0 1 DJAF O=C1C[C@@H](c2c(F)cccc2F)Oc2c1ccc1c2CCCC1 587502420 DLZXGGRVJJZFNB-KRWDZBQOSA-N 314.331 4.550 0 1 DJAF Cc1ccc(O)c(-c2cc(-c3cc4ccccc4s3)n[nH]2)c1 1857576490 KIGCRPAMXDQMIK-UHFFFAOYSA-N 306.390 4.972 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C[C@@H](C(C)C)c2cc(C)c(O)cc2[C@H]1C 2356455264 MLVXDCDXUKQJID-ZRGWGRIASA-N 316.441 4.825 0 1 DJAF CC(C)=CCCC(=C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@H]2O1)C(=O)O 2356782796 KGFSIUAWNYADAC-DSLXNQLJSA-N 318.457 4.894 0 1 DJAF C[C@]12CC[C@H](OC(=O)c3ccccc3)C[C@@H]1CCc1ccccc12 5276635 WZTOFZUQULCBTG-IPJJNNNSSA-N 320.432 4.916 0 3 DJAF in-vitro C/C=C(/C)C(=O)OCc1c(C)coc1Cc1cccc(C)c1C 14694245 KPKYGFYBRSEOLB-MLPAPPSSSA-N 312.409 4.805 0 1 DJAF FC(F)(F)c1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1 28008538 LWXKKDYZAXBAPH-ROUUACIJSA-N 317.354 4.988 0 1 DJAF c1ccc([C@@H]2CCCN3CCc4c([nH]c5ccccc45)[C@@H]23)cc1 28567408 KRAYBRNWGRIQNM-HRAATJIYSA-N 302.421 4.645 0 1 DJAF CC(C)=C(c1ccccc1OCCc1ccccc1)n1ccnc1 28767155 HNHVHUMQGDBOEM-UHFFFAOYSA-N 318.420 4.804 0 1 DJAF Cc1ccc(O[C@@H](CCn2ccnc2)c2ccc(C)cc2)cc1 40393923 BENZUTZXPHHDNV-FQEVSTJZSA-N 306.409 4.710 0 1 DJAF c1ccc(-c2cc(Cn3ccnc3)cnc2-c2ccccc2)cc1 84615292 VOUNNULXUYBOJJ-UHFFFAOYSA-N 311.388 4.660 0 1 DJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@H]21 256087721 AAIHVZNCFQTVCA-HRCADAONSA-N 318.457 4.541 0 1 DJAF c1ccc2c(c1)C[C@@H](c1nc3ccc4ncccc4c3[nH]1)S2 587042762 MCGCXRRXJXSRLX-INIZCTEOSA-N 303.390 4.501 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)NCc3ccco3)c2c1 587642543 MIMCTZZRFJVYGI-LBPRGKRZSA-N 310.397 4.513 0 1 DJAF CC(C)N(C)CCC1=C([C@@H](C)c2ccccn2)c2ccccc2C1 13493482 KLYUNLYWGBECRC-KRWDZBQOSA-N 320.480 4.925 0 1 DJAF CCC[C@@H](CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1 13682182 MEMCHWOZQTXCNY-ZDUSSCGKSA-N 314.256 4.688 0 1 DJAF COc1ccccc1/C=C1/C(C)=C(CC(=O)O)c2cc(F)ccc21 27766650 NFMYCQXCUOPTAQ-SXGWCWSVSA-N 324.351 4.637 0 1 DJAF Fc1ccc(-c2c[nH]cc2[C@H](c2ccccc2)n2ccnc2)cc1 28235314 YDIILLYLKZAQDX-FQEVSTJZSA-N 317.367 4.655 0 1 DJAF CCSc1c(Oc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O 28818729 KFZXDYOONOYEGU-UHFFFAOYSA-N 317.454 4.767 0 1 DJAF CCCc1cc(-c2c(O)c(C)c(C)c3c2CCC(C)(C)O3)no1 72110343 LYDULECQAZYRRY-UHFFFAOYSA-N 315.413 4.720 0 1 DJAF O=C1c2ccc(O)cc2CC[C@H]1Cc1cccc2ccccc12 72284472 OTVQEAVTBVIOEM-KRWDZBQOSA-N 302.373 4.533 0 1 DJAF C[C@@H](CC[C@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C)CC(=O)O 82123184 KHCCSRVJJDOANA-AFJOWOCMSA-N 324.505 4.871 0 1 DJAF Oc1c2c(nn1-c1cccc(Cl)c1)-c1ccccc1SC2 100987454 HSXYHBXUSDRXIR-UHFFFAOYSA-N 314.797 4.504 0 1 DJAF C/C1=C/CC/C(C)=C/[C@@H]2OCC(CO)=C2CC/C(C)=C/CC1 146561268 DBNCAIQJJKDMHN-FXTGKKEZSA-N 302.458 4.867 0 1 DJAF CCCCC[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587402656 GCOIVMZWFZWACQ-LJQANCHMSA-N 303.446 4.908 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cccc(F)c2[nH]1 587950452 BULQYMLOGIDLJC-LBPRGKRZSA-N 306.340 4.995 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(OC)c(F)cc2[nH]1 587951599 HNTPHOMIAVISRI-WQGACYEGSA-N 320.408 4.757 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587966173 BCVIEKANSJHNLZ-LCYFTJDESA-N 309.413 4.597 0 1 DJAF CC(C)(C)C[C@]1(C2CC2)c2c(F)cccc2C[C@@H]2CCCN21 963095094 CHIDZKPLORQWDE-JXFKEZNVSA-N 301.449 4.888 0 1 DJAF CC(=CCO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 2356727466 HSJZBWSHLZFUSH-LQJIQPLVSA-N 320.473 4.569 0 1 DJAF CC(C)/C=C/c1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O 14610073 KMSIOVRZJTULCD-ONEGZZNKSA-N 310.349 4.886 0 1 DJAF CCCCCCN1CCC(NCc2cccc3ccccc23)CC1 45226932 UXRBZGDWOUEMHB-UHFFFAOYSA-N 324.512 4.974 0 1 DJAF Cc1cc(N(C)C2CCCCC2)nc(N[C@@H](C)c2ccccc2)n1 45353942 NJPAOGSCTHTGRH-INIZCTEOSA-N 324.472 4.727 0 1 DJAF COc1ccc2nc(SCc3ccc(C(C)C)cc3)[nH]c2c1 84635275 OLVGVEZGCNJPGR-UHFFFAOYSA-N 312.438 4.987 0 1 DJAF CC(C)Sc1ccc(C(=O)Nc2ccc(Cl)nc2)cc1F 84759319 HEHMLFODZYNREB-UHFFFAOYSA-N 324.808 4.627 0 1 DJAF COc1ccc2c(c1)C(=O)c1ccc(-c3ccccc3)cc1CC2 95573650 ZRANJMMIAJAMQH-UHFFFAOYSA-N 314.384 4.692 0 1 DJAF COC(=O)CCCCCCC[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@@H]4[C@H]3[C@H]12 136401159 KEHCOLZYLZEADP-RRKMFVJESA-N 316.485 4.674 0 1 DJAF Oc1ccccc1C1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1 586896353 BLJCCEXMFKSHGP-UHFFFAOYSA-N 319.191 4.655 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2ccc(F)c(F)c2[nH]1 586964102 USPOQYPSHUAOSF-SNVBAGLBSA-N 304.365 4.836 0 1 DJAF Cc1cc(Cl)cc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587079779 GWEPCTZXIAAEFG-CQSZACIVSA-N 319.191 4.854 0 1 DJAF COc1ccc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c2c1 587170961 HGMGPDZKNLOOAG-NSHDSACASA-N 316.401 4.606 0 1 DJAF Fc1ccc([C@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587212350 GOSLNACDQYMKEN-HNNXBMFYSA-N 303.380 4.745 0 1 DJAF C/C(=C\c1nc2cc(-n3cccn3)c(F)cc2[nH]1)C1CCCCC1 587966260 BPIYKVUOEUUNTC-JLHYYAGUSA-N 324.403 4.871 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)C1 587969294 KZQJFKCMODGJEL-NXEZZACHSA-N 311.351 4.907 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@H](O)[C@@H](CCCO)[C@@]3(C)CC[C@H]12 621430956 VDZZBWDUBJTRCE-DOVHUEEUSA-N 322.533 4.779 0 1 DJAF O=C(c1ccc(F)cc1)N(Cc1ccccc1)C1CCCCC1 1534405798 WVNMMNCGRUJQPK-UHFFFAOYSA-N 311.400 4.801 0 1 DJAF CC(C)=CCc1ccc2c(c1O)C(=O)C[C@H](c1ccc(C)cc1)O2 1857651589 DZAJWXILUGDWQJ-LJQANCHMSA-N 322.404 4.916 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CCOC1=O 2356400861 LXOANRZDSZBXIB-SQGPQFPESA-N 300.442 4.825 0 1 DJAF CC(=CCO)CCC1=C(C)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]12C 2356794686 LIPBINRJMRQGEO-BJLQDIEVSA-N 306.490 4.619 0 1 DJAF CC(C)=CCOc1ccc2c(c1)O[C@@H](c1ccccc1)CC2=O 2526477 GIXIYAFVCREOAY-LJQANCHMSA-N 308.377 4.738 0 1 DJAF biogenic C[C@@](O)(CSc1ccc(Cl)cc1)c1cc2ccccc2[nH]1 40753163 AJYMFDVFQOFUMO-QGZVFWFLSA-N 317.841 4.821 0 1 DJAF CCOC(=O)c1sc2ccccc2c1Nc1ccc(O)cc1 45496597 VAXXEWKDAFNOLD-UHFFFAOYSA-N 313.378 4.527 0 1 DJAF CCCC[C@H](CC)CNCc1coc(-c2cccc(C)c2)n1 72184047 BPAUFJSRPDLFGM-INIZCTEOSA-N 300.446 4.956 0 1 DJAF CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1 96283174 BBKJERLRZBPKAC-UHFFFAOYSA-N 301.817 4.819 0 1 DJAF Clc1cnc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1Cl 586885010 SOKWIKFTBAQOHK-MLQVYSHPSA-N 322.239 4.733 0 1 DJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(C)c(C)ccc3[nH]2)n1 587079536 JANORBOPQWDNTR-JTQLQIEISA-N 302.809 4.668 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587162639 XXTKKDOODYFBKM-NXEZZACHSA-N 322.717 4.905 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C)CC1CCCCC1)O2 587404353 FJFWYIJNYQDUTQ-FZKQIMNGSA-N 301.430 4.518 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1C(C)C)CC2=O 587478169 FEONLBAOPBPOKC-JXFKEZNVSA-N 316.441 4.895 0 1 DJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=CCCCC2)N1 587823600 QGHGPJABNLRLHI-MGPLVRAMSA-N 324.237 4.664 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC[C@](C)(O)[C@]2(C)CC[C@H]1C 2356564157 KGKQMWYCRSQMPF-LHDHZVESSA-N 322.489 4.791 0 1 DJAF CC(=O)c1cccc(Nc2nc3ccccc3c3occc23)c1 12948070 VAGPVTFGSRSZQL-UHFFFAOYSA-N 302.333 4.927 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CC(=O)CC(C)(C)[C@@H]1CC2 13302096 WESICSBSAXPWBW-ICSRJNTNSA-N 300.442 4.725 0 1 DJAF biogenic CCC[C@@H](C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1 13682156 HEFDYDISPNHKAM-KRWDZBQOSA-N 313.466 4.862 0 1 DJAF c1ccc(-c2cc(-c3ccsc3)cc(-c3cccnc3)n2)nc1 26580221 QNLIEUYSAWEIBJ-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF CC(=O)[C@H]1CC[C@H]2/C(=C/C=C3CCC(=O)CC3)CCC[C@]12C 26637173 PAPBVNBJQZGVOA-NDNTUKDLSA-N 300.442 4.788 0 1 DJAF C/C1=C/C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC/C(C)=C/CC1 29042175 NPSBLVCLWPSNIZ-AEDMWUGNSA-N 304.474 4.944 0 1 DJAF CCc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1 35010618 LJZSSUHBMUFXDS-UHFFFAOYSA-N 317.820 4.781 0 1 DJAF C[C@@H]1[C@H]2Cc3ccc(F)cc3[C@]1(C)CCN2Cc1ccccc1 36126826 GMSWWAYLXZJZCL-IPHXSNPTSA-N 309.428 4.550 0 1 DJAF CCCN(CC1CC1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1 95567917 FQOHLVLHWKJIFL-ZWKOTPCHSA-N 310.441 4.711 0 1 DJAF Cc1cc(C2=C(c3ccc(F)cc3)C[C@@H]3CC[C@@H]2S3)on1 101388985 UFADDGMNQWXMSK-BBRMVZONSA-N 301.386 4.701 0 1 DJAF Cc1cc(C)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2c1 587021205 GLJOHDUYUMEHCB-UHFFFAOYSA-N 319.433 4.894 0 1 DJAF CCc1cc(O)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587534664 XCCDURPGADCGJH-FQEVSTJZSA-N 322.404 4.540 0 1 DJAF CCOc1ccc(OCC)c(-c2nc3ccc(CC)cc3[nH]2)c1 587779249 ZQXSDUZGLXTKBG-UHFFFAOYSA-N 310.397 4.590 0 1 DJAF CC(C)Oc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1 587874515 DWKMYMBTVGZYGQ-UHFFFAOYSA-N 310.328 4.571 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(Cl)nc2[nH]1 587950858 DKZCCOKMUSMENI-LOWVWBTDSA-N 307.825 4.658 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cc(Cl)c(F)cc2[nH]1 587956167 YOZJUAFJXGGVOK-UHFFFAOYSA-N 302.780 4.990 0 1 DJAF C/C(=C/c1nc2c(Br)ccnc2[nH]1)C1CCCCC1 587967089 GXVGZONLRXJYIE-KTKRTIGZSA-N 320.234 4.704 0 1 DJAF COc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587967289 GLJSWDUDECHHBL-XFXZXTDPSA-N 300.361 4.895 0 1 DJAF CC(C)[C@@H]1C[C@]2(CCO1)NCCc1cccc(-c3ccccc3)c12 962666221 LJOJEZZJVWFVAT-UNMCSNQZSA-N 321.464 4.530 0 1 DJAF CCCCNC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 1290089314 QCZOVLATZXPSFR-UHFFFAOYSA-N 305.462 4.517 0 1 DJAF CCc1ccc(-c2cc(N[C@H]3CCc4ccccc43)ncn2)cc1 82161190 QBCARSHPSULDBX-IBGZPJMESA-N 315.420 4.805 0 1 DJAF Cc1ccc2oc3c(O)nc(-c4ccccc4Cl)nc3c2c1 84711173 WGWOASUEIXPSEV-UHFFFAOYSA-N 310.740 4.710 0 1 DJAF CCc1nc2ccccc2n1CCCCOCc1ccccc1 473247419 CVNRCMSLFNMQIS-UHFFFAOYSA-N 308.425 4.596 0 1 DJAF CCc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1 587028336 RZLPZHBTSZWCCZ-UHFFFAOYSA-N 305.406 4.916 0 1 DJAF COc1ccc(Cl)cc1C(=O)c1coc2ccc(Cl)cc12 587278071 GLMVYPXDYAUFBT-UHFFFAOYSA-N 321.159 4.979 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(C)c1C)CC2=O 587489713 PNRAEZQPBKGVJN-OAQYLSRUSA-N 324.420 4.842 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CCC)(C(C)(C)C)CC2=O 587491875 ZWJWPHFKFJVIDT-LJQANCHMSA-N 304.430 4.895 0 1 DJAF CCC[C@H](c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(C)C 587954873 HBICXRNAOHRJQY-NSHDSACASA-N 308.809 4.543 0 1 DJAF CCC(=O)[C@H](C)CCCC=CC[C@H](O)C=Cc1csc(C)n1 2356332666 HYNDSRJYSBDNCW-PBHICJAKSA-N 321.486 4.557 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356738770 ZDGKOLMZPXXBIZ-GUXCAODWSA-N 318.457 4.775 0 1 DJAF Cc1ccc(CSc2c(O)cc(-c3ccccc3)oc2=O)cc1 6522513 PTTRVYOYJOLXDP-UHFFFAOYSA-N 324.401 4.613 0 1 DJAF CCCCC/C=C/C=C/C=C\c1c(O)ccc(O)c1C(=O)O 40828039 HLFSQICECWPJNL-ZUGARUELSA-N 302.370 4.502 0 1 DJAF CCC[C@H](NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1 45245679 VBQDZZHUUPHQGQ-ZDUSSCGKSA-N 302.245 4.733 0 1 DJAF in-vivo Cc1ccc(-c2cc(NC[C@H](C)c3ccccc3)ncn2)cc1 82161208 ZRSBYGPYIMCOKL-INIZCTEOSA-N 303.409 4.668 0 1 DJAF Fc1ccc(C(=CCCn2ccnc2)c2ccc(F)cc2)cc1 84740961 SQHGZLTVNFJVEF-UHFFFAOYSA-N 310.347 4.683 0 1 DJAF O=C(OCc1ccccc1)N1CCC[C@@H]2C[C@@H]1c1ccccc12 103043923 VPBKVQPABQCABK-VQIMIIECSA-N 307.393 4.648 0 1 DJAF CCOc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1 169312099 TWXOUQDVFJSHLV-UHFFFAOYSA-N 303.365 4.858 0 1 DJAF Cc1c(Cl)ccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c12 587151526 RSGRORPMHUJUOO-VIFPVBQESA-N 322.742 4.943 0 1 DJAF Cn1c(-c2cc3c4c(cccc4n2)CC3)nc2cc(Cl)ccc21 587209602 TYWQMGNODBCWJK-UHFFFAOYSA-N 319.795 4.541 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3cnc(Cl)cc3[nH]2)cc1 587250996 VUVYGJYHHWQRKZ-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF CCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446422 WPIGBOPNMJKYCZ-UTKZUKDTSA-N 322.404 4.528 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@@]1(C)[C@@H](CCC[C@H]1C)C2 2356468606 JRLAQPPIOLHSLM-MCPREKNCSA-N 304.430 4.827 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CC(=O)C[C@@]12C 2356786845 SQQMOIGHDIGSOT-GGPKGHCWSA-N 304.474 4.683 0 1 DJAF CCN(CC)Cc1ccc(C(=S)Nc2ccc(C)cc2)s1 6382513 VGZSDIDFADXVJC-UHFFFAOYSA-N 318.511 4.686 0 1 DJAF CC(=O)O[C@H](C)CCC/C=C/C=C/CCCc1ccccn1 14684191 LUBYMHPXSXFTJR-KNOWPERHSA-N 301.430 4.639 0 1 DJAF Cc1ccc(Nc2nccc(-c3ccnc4ccccc34)n2)cc1 49034171 HFJKLAQBWSUMDJ-UHFFFAOYSA-N 312.376 4.744 0 1 DJAF in-vivo COc1ccc2c(c1)sc1c(Nc3ccccc3)ncnc12 95597239 VYEWQLWEFDCUQK-UHFFFAOYSA-N 307.378 4.597 0 1 DJAF O=C(c1ccc(F)cc1C(F)(F)F)c1coc2ccccc12 400160889 VYEXJXJHCZVYLY-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF CSc1ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c2c1 586911941 MLNURQRGZFCGPQ-UHFFFAOYSA-N 310.422 4.622 0 1 DJAF COc1c(F)ccc(F)c1-c1nc2cccc(C(C)(C)C)c2[nH]1 587132688 JHOJZWMLVPGMBM-UHFFFAOYSA-N 316.351 4.814 0 1 DJAF Nc1cc(-c2nc3cc(Cl)cc(F)c3[nH]2)c2ccccc2c1 587251301 BQFHGDHYFHIOMX-UHFFFAOYSA-N 311.747 4.758 0 1 DJAF CC[C@@]1(c2ncccc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587518527 KGSZHBNKJLZFFW-NRFANRHFSA-N 321.420 4.540 0 1 DJAF Cc1ccc2c(ccc3nc(COc4cccc(C)c4C)[nH]c32)n1 587564818 YKAARELHFPSKOO-UHFFFAOYSA-N 317.392 4.615 0 1 DJAF Cc1cccc(NC(=O)c2nc3cc(Cl)ccc3s2)c1 1857631990 NBPLHGHQCDGARG-UHFFFAOYSA-N 302.786 4.510 0 1 DJAF Cc1ccc(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)cn1 1857761232 RZZPXZMYYFVOCT-UHFFFAOYSA-N 324.330 4.588 0 1 DJAF COc1cc(O)c2c(c1C=C(C)C)O[C@@H](c1ccccc1)CC2=O 2356720866 LYOIBKNKUCEBRP-QGZVFWFLSA-N 324.376 4.531 0 1 DJAF COc1cccc(Oc2ccc(-c3cccc(OC)c3)nc2)c1 95577464 IMYWDFKCBWKOOX-UHFFFAOYSA-N 307.349 4.558 0 1 DJAF CCC(=O)C(CCCCCCCc1ccc(O)cc1)C(=O)CC 138205144 UTNZJUDBZQOSEJ-UHFFFAOYSA-N 318.457 4.850 0 1 DJAF C[C@@H]1CCCC[C@@H]1Nc1ncnc2ccc(-c3cncs3)cc12 299852002 LVSOXTLPGDTVEC-DOMZBBRYSA-N 324.453 4.744 0 1 DJAF CC(=O)c1ccc2nc(CCSCc3ccc(C)cc3)[nH]c2c1 586971587 VITMBNKLILAGBP-UHFFFAOYSA-N 324.449 4.550 0 1 DJAF Cc1cc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2cc1C 587027628 YAISOORRSXTJMM-UHFFFAOYSA-N 323.421 4.795 0 1 DJAF Fc1cccc(C2(F)CC(c3nc4cccc(F)c4[nH]3)C2)c1 587131555 NQZCMVKHITZTTJ-UHFFFAOYSA-N 302.299 4.584 0 1 DJAF CC[C@@]1(c2ccc(Cl)s2)CC(=O)c2cc(C)cc(N)c2O1 587408730 DDTWEJXGWKRJRH-INIZCTEOSA-N 321.829 4.563 0 1 DJAF CCc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526830 TWTFQPLMJOGNLV-HXUWFJFHSA-N 306.405 4.834 0 1 DJAF COc1ccccc1-c1ccc(-c2nc3ccnc(C)c3[nH]2)cc1 587931800 MZOFHBAZMULABC-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF C=Cc1ccc(OC)c(-c2cc(COC(=O)/C(C)=C\C)co2)c1 14490408 OACASUBCHKVXPO-ACAGNQJTSA-N 312.365 4.608 0 1 DJAF CN(Cc1coc(-c2cccc3ccccc23)n1)Cc1ccco1 72184079 AYQPTYQIAYOHSF-UHFFFAOYSA-N 318.376 4.720 0 1 DJAF CC1=C2CC[C@@H]3O[C@]3(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2OC1=O 169346162 GDSSWAUZMYSHTF-LZKPFJJBSA-N 316.441 4.633 0 1 DJAF N#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)sc2c1 223042153 JKFCABFGJNFVFW-UHFFFAOYSA-N 317.776 4.891 0 1 DJAF Cc1ccc([C@H](C)[C@H](O)c2nc3cc(Cl)cc(C)c3[nH]2)cc1 586893469 ZICAFPDEAOQOGB-SJCJKPOMSA-N 314.816 4.670 0 1 DJAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccccc2[nH]1 587044833 ULDRMOQCTVXGEK-UHFFFAOYSA-N 323.179 4.554 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(F)c(F)cc2[nH]1 587067819 QSGAZKGHYJVCNW-SECBINFHSA-N 322.742 4.943 0 1 DJAF Cc1cc2[nH]c([C@@H](C)c3ccccc3C(F)(F)F)nc2c(C)n1 587098237 OXLFHYJHQXEGKK-JTQLQIEISA-N 319.330 4.745 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C)C[C@@H]1C)CC2=O 587485567 WBQYVBLOWJKABV-WTOJCKNJSA-N 302.414 4.505 0 1 DJAF CC1(C)CN(C2CCCCC2)c2nc(Nc3ccccc3)ncc21 1772595779 UMJQDPKVYPKPHS-UHFFFAOYSA-N 322.456 4.651 0 1 DJAF CCCCCn1c(=O)oc2cc(C(=O)C3CCCCC3)ccc21 1857575454 UOLGZPLNZZHWMB-UHFFFAOYSA-N 315.413 4.548 0 1 DJAF COC(=O)[C@@H]1[C@H]2CC[C@H](C2)C[C@H]1c1ccc(Cl)c(Cl)c1 13809581 FAWYJKWTZBQTRU-CKRXIKOQSA-N 313.224 4.686 0 1 DJAF CCCCCCOc1ccc(C(=O)N[C@H]2CCC(C)(C)C2)cc1 13864675 SPDGMSMRHOXECU-KRWDZBQOSA-N 317.473 4.954 0 1 DJAF in-vivo Cc1cccc(Cl)c1CNc1n[nH]c2c1Cc1ccccc1-2 45315148 AMRHFAMUJHTSOV-UHFFFAOYSA-N 309.800 4.555 0 1 DJAF CCCCC[C@H](O)/C=C/C=C/C/C=C\C=C\[C@@H]1CCCC(=O)O1 169370626 OAEBNKOWMGEJAU-OIZLPRBOSA-N 318.457 4.638 0 1 DJAF COc1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1Cl 586884480 IKTNGYYYOKNVRE-BFUOFWGJSA-N 324.811 4.596 0 1 DJAF CC[C@H](C)c1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991743 PXNSRSZOGNJBAG-NSHDSACASA-N 317.388 4.974 0 1 DJAF FC(F)(F)Oc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587210704 WADZMCNNSHMPSN-UHFFFAOYSA-N 315.294 4.899 0 1 DJAF CCCCc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587410742 OWUSUABPIDIDCO-INIZCTEOSA-N 315.438 4.688 0 1 DJAF C[C@]1(Cc2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587533279 VONNZUATGZBIEO-IBGZPJMESA-N 312.434 4.594 0 1 DJAF COc1ccc([C@@H]2CCc3ccc4c(c3O2)C=CC(C)(C)O4)cc1 13462316 JVXCNINFCRFDNV-SFHVURJKSA-N 322.404 4.946 0 1 DJAF biogenic CC(C)(CCC/C=C(/c1cccnc1)c1cccs1)C(=O)O 26737803 GHLGYKHZQGQNMQ-NVNXTCNLSA-N 315.438 4.856 0 1 DJAF CC[C@@H](c1ccc(O)cc1)[C@H](CCCCO)c1ccc(O)cc1 29331075 YQHXEQPAGFLUJB-VQTJNVASSA-N 314.425 4.538 0 1 DJAF COc1cc(OC)cc(-c2ccc(-c3ccc(O)cc3)cc2)c1 38213814 YFHSVEFGWHOYPM-UHFFFAOYSA-N 306.361 4.743 0 1 DJAF CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(C(F)(F)F)c2)C1 84614692 MJQAWGOTAFTPJK-HOCLYGCPSA-N 315.379 4.695 0 1 DJAF CC(C)(C)c1ccc2nc(CNc3ccccc3Cl)[nH]c2n1 587061102 AOYSBQSOSRRJOC-UHFFFAOYSA-N 314.820 4.521 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCCCCCCCC1)O2 587409018 TTXFRSWOSXZVCQ-UHFFFAOYSA-N 301.430 4.806 0 1 DJAF Cc1cccc(-c2nc(N3CCC(C)CC3)c3ccccc3n2)c1 109526 DOJBLCNSZLIHAT-UHFFFAOYSA-N 317.436 4.842 0 1 DJAF CC1(C)C[C@@H]([C@@H]2CC(C)(C)CC(C)(C)[C@@H]2O)[C@H](O)C(C)(C)C1 1632280 GVBJCHUGNWBOHA-YHUYYLMFSA-N 310.522 4.633 0 1 DJAF CC1=C(Cc2ccccc2)C(Cc2ccccc2)=C(C)S1=O 1657862 WYGKLUBPLMTKQG-UHFFFAOYSA-N 308.446 4.782 0 1 DJAF CC(=O)c1cccc(Nc2c3ccccc3nc3occc23)c1 12948058 JFBYYKNJECRFJQ-UHFFFAOYSA-N 302.333 4.927 0 1 DJAF CCc1ncnc(N[C@@H](C)c2ccc3c(c2)CCCC3)c1Cl 28887578 FXHWVGRVVIRONF-LBPRGKRZSA-N 315.848 4.744 0 1 DJAF Cn1ccc2cc(NC(=O)Nc3cccc4ccccc34)ccc21 29558874 MBDCNAAHSYCBKU-UHFFFAOYSA-N 315.376 4.976 0 1 DJAF CC[C@@]1(C)C[C@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586889830 NBOJJDRJIUDEAA-SDBXPKJASA-N 313.626 4.882 0 1 DJAF CC1(C)[C@H]2Cc3c(nc4cccc5c4c3-c3ccccc3C5=O)[C@@H]21 587206569 FHIYGSYCWFWNCW-HNAYVOBHSA-N 311.384 4.742 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC=C(c3ccccc3)CC1)O2 587403040 BWGMBJFITUDYKV-OAQYLSRUSA-N 319.404 4.549 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)(CC(C)C)O2 587403190 KTCGXZWTPGHRPD-OAQYLSRUSA-N 323.436 4.570 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(C)cc1)CC2=O 587491302 WDHGMTOUZGICAT-OAQYLSRUSA-N 324.420 4.924 0 1 DJAF Cc1ccc([C@@H](C)C[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587532200 JJKCAZHHGHOSAP-XJKSGUPXSA-N 324.420 4.994 0 1 DJAF CC/C(=C/c1nc2ccc([C@H](N)N=O)cc2[nH]1)c1ccc(C)cc1 587966000 FRZJPYMLQAAOGP-NJBZPOFQSA-N 320.396 4.546 0 1 DJAF CC(C)=CCCC(C)=CCC[C@@H](C)CCOP(=O)(O)O 2356417551 DZHSRPJGCZHWOM-OAHLLOKOSA-N 304.367 4.595 0 1 DJAF O=C(CC(Cl)(Cl)C(Cl)(Cl)Cl)c1ccccc1 6578520 FJBSUHGAHUQDTQ-UHFFFAOYSA-N 320.430 4.804 0 1 DJAF CC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H](CCO)C[C@@H]3CC[C@]12C 27519967 FCJFBYQAMNQGPO-GZKCFLEVSA-N 308.506 4.795 0 1 DJAF Cc1c(C)n(CC2CC2)c2c(OCc3ccc(F)cc3)nccc12 58582680 MVGAAERZWIATAO-UHFFFAOYSA-N 324.399 4.781 0 1 DJAF C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1 64526642 FKRRGAJQEMJONC-CYBMUJFWSA-N 316.360 4.634 0 1 DJAF Clc1ccc([C@@H](c2cncnc2)c2ccccc2Cl)cc1 72101961 YADNTCMCRQXRRP-KRWDZBQOSA-N 315.203 4.964 0 1 DJAF CC(C)CCNc1cc(-c2ccc(C(F)(F)F)cc2)ncn1 82162329 NXDVGZGWAYYZKF-UHFFFAOYSA-N 309.335 4.620 0 1 DJAF Fc1cc2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc2cc1Cl 586889293 MDTOQLCZNJLZHB-XIKOKIGWSA-N 312.775 4.727 0 1 DJAF CC(C)(C)c1cccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c12 586906413 MGHSFSAJXIQHRN-LFIBNONCSA-N 318.376 4.529 0 1 DJAF Cc1cnc2[nH]c([C@H](C)Cc3cccc(C(F)(F)F)c3)nc2c1 587114880 YHGSEVLEQDKQTO-LLVKDONJSA-N 319.330 4.631 0 1 DJAF CNc1cccc(-c2cccc(-c3nc4c(C)nccc4[nH]3)c2)c1 587233303 MLEJQMSQCBNKIY-UHFFFAOYSA-N 314.392 4.642 0 1 DJAF O=C(c1cncc(-c2cccs2)c1)c1coc2ccccc12 587281130 XJINGLAYRYGIBC-UHFFFAOYSA-N 305.358 4.787 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CCC(C)C)(C1CC1)CC2=O 587490639 SOGMTHVPZBYONS-HXUWFJFHSA-N 316.441 4.895 0 1 DJAF C[C@@H](C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632897 MRKXPKMYSMALHI-SECBINFHSA-N 317.747 4.816 0 1 DJAF COc1cccc(C2(c3nc4cccc(C)c4[nH]3)CCCC2)c1 587932430 FBYRIOIAJZTYCK-UHFFFAOYSA-N 306.409 4.740 0 1 DJAF CCCC[C@H](CCn1cncn1)c1ccc(Cl)cc1Cl 1857629415 GOXNUPICSMRUCO-GFCCVEGCSA-N 312.244 4.949 0 1 DJAF C[C@@H]1C[C@@H](C(=O)Nc2nc3c(F)cccc3s2)CC(C)(C)C1 1857655891 ZBJLZOPFSXBZQP-GHMZBOCLSA-N 320.433 4.836 0 1 DJAF CCC=C(C)C=Cc1cc(=O)cc(C(Cl)(Cl)Cl)o1 2356703342 YCTUQKCBFWAVPW-UHFFFAOYSA-N 307.604 4.836 0 1 DJAF COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C 13587530 HMFZJPXGIJLMTJ-UHFFFAOYSA-N 313.441 4.549 0 1 DJAF Cc1cc2cc3c(cc2c(-c2ccc4c(c2)OCO4)c1C)OCO3 26181900 NYQYXBLZRVXDMH-UHFFFAOYSA-N 320.344 4.581 0 1 DJAF Cc1cccc(-c2cc(NCCCN(C)C)c3ccccc3n2)c1 28248987 IFXBXLKKNHKLBN-UHFFFAOYSA-N 319.452 4.574 0 1 DJAF Cc1ccc(Oc2cc(Cl)ccc2Cl)c(CC(=O)O)c1 28765913 MWFPKALPAQNEIG-UHFFFAOYSA-N 311.164 4.721 0 1 DJAF c1ccc(Oc2ccc(-c3cc(C4CCOCC4)[nH]n3)cc2)cc1 28869231 WOXGYLMTLBWAOJ-UHFFFAOYSA-N 320.392 4.763 0 1 DJAF Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1 49069116 PKONXOYDGGORHO-CQSZACIVSA-N 312.482 4.517 0 1 DJAF Clc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl 95592777 MCHVXQNUHBOZIA-CXAGYDPISA-N 322.235 4.723 0 1 DJAF CCn1ccc2c3c(C(=O)O)cc(-c4ccccc4)nc3ccc21 96285994 SKCGWWNBQCCJCL-UHFFFAOYSA-N 316.360 4.575 0 1 DJAF O=C1CCCC2=NC(c3ccccc3)=C[C@H](c3ccc(F)cc3)[C@H]12 169723773 ZLNJOUMMLDVBOW-UTKZUKDTSA-N 319.379 4.774 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3cc(C(=O)OC)ccc3[nH]2)cc1 586880267 FDOSPIANJJCNQY-UHFFFAOYSA-N 322.408 4.704 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@H]1C[C@@H]1CC4)-c1ccccc1C2=O 587100383 IOPVDDSRUFDOJL-SJCJKPOMSA-N 311.384 4.804 0 1 DJAF CC[C@@H](C(C)=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587107759 VEDSOKUGHQELNU-ZDUSSCGKSA-N 315.372 4.529 0 1 DJAF Cc1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2n1 587165008 IIZMHTMJJHRLGL-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF Cc1cc(Cl)cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c12 587169013 QBRQUMIYVJEMCC-JTQLQIEISA-N 304.752 4.804 0 1 DJAF Fc1ccc2[nH]cc(Cc3nc4ccc5c(c4[nH]3)CCCC5)c2c1 587174909 NVEVMGKUJJOIDM-UHFFFAOYSA-N 319.383 4.653 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587244516 OCZRYVKMOUIAKD-VAWYXSNFSA-N 319.408 4.512 0 1 DJAF Fc1ccc(-c2nc(-c3ccc4ccccc4c3)no2)cc1F 1857654178 HODHCGUHFIKVGS-UHFFFAOYSA-N 308.287 4.835 0 1 DJAF CC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C(=O)O 2356336941 UCAKHMJFSXWWOP-YLJYHZDGSA-N 314.425 4.545 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@H]1CC3(C)[C@H]4CC12C[C@H]43 2356429304 QWWXGARNBHQBCK-JBNTXKJQSA-N 316.485 4.818 0 1 DJAF Cc1ccc2c(c1)CN(CCCCc1ccccc1)C(=S)N2 45370177 NMQISGMVIJCFNR-UHFFFAOYSA-N 310.466 4.530 0 1 DJAF CC(C)Oc1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1 587033700 ZRYCYIWIQVCINE-UHFFFAOYSA-N 324.405 4.937 0 1 DJAF c1ccc2c(c1)CC[C@]21CCc2nc3cccc4c3c(c2C1)CC4 587214929 FXLBXMMWBMTMJF-HSZRJFAPSA-N 311.428 4.706 0 1 DJAF CCC[C@H](c1nc2c(C)c(Br)cnc2[nH]1)C(C)C 587955423 OVYPUYGQRPPTQF-JTQLQIEISA-N 310.239 4.569 0 1 DJAF CCc1ccc(C(=O)CCc2nc3cc(C)cc(C)c3[nH]2)cc1 587957380 YUMYYBKKNBYRBO-UHFFFAOYSA-N 306.409 4.558 0 1 DJAF COC(=O)C=CC=CC=CC=CC=CC=Cc1ccc(O)c(C)c1 2356351336 VKZWYFNUVFKUIX-UHFFFAOYSA-N 322.404 4.668 0 1 DJAF Cc1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O 6523246 VVTGJNZHDOHNMD-UHFFFAOYSA-N 324.401 4.613 0 1 DJAF Cc1ccc2cc(-c3ccccc3)c(SCCN(C)C)nc2c1 26377746 VUUIWRZVQWGYCQ-UHFFFAOYSA-N 322.477 4.864 0 1 DJAF Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CC(=O)O)c1 28766952 CRMZXGYMQVNMNL-UHFFFAOYSA-N 311.164 4.721 0 1 DJAF CCCN(CCC)[C@H]1COc2c(cccc2-c2ccsc2)C1 29328761 VKTALASDYHQYCC-QGZVFWFLSA-N 315.482 4.841 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1/C=C(\C)[C@@H](O)C/C=C(\C)CCCC1(C)C 238741686 VNKIHXUIEBJFOC-NBNWQDEMSA-N 320.473 4.718 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2cc(OC)c(Cl)cc2[nH]1 587067132 OREJOYUVEVDMAO-UHFFFAOYSA-N 322.195 4.587 0 1 DJAF Cc1cc(Cl)cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115664 VMSDFFTWYJXBFK-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF c1cc2c3c(cc(-c4cc(CN5CCCC5)cs4)nc3c1)CC2 587361287 UCAATFBHIWPYBE-UHFFFAOYSA-N 320.461 4.658 0 1 DJAF Cc1cc2[nH]c([C@H](O)C(C)C)c(-c3ccccc3)c2cc1C(=O)O 1772640309 OIHNFXYVJGLQBU-LJQANCHMSA-N 323.392 4.531 0 1 DJAF CC(=CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356431133 DGJJIXQYRHCGFI-MBOZVWFJSA-N 320.473 4.569 0 1 DJAF C[C@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1 6481602 QSAFSJAOPPHPTK-AFAVFJNCSA-N 300.785 4.543 0 1 DJAF in-man Oc1ccc2c(c1)C[C@]1(C2)C(c2ccccc2)=Cc2ccccc21 13487454 SGBUUCIHANKAQI-QHCPKHFHSA-N 310.396 4.983 0 1 DJAF in-vivo CC(C)C/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12 13741397 UXJPLWLYGQQOBD-ZBJSNUHESA-N 324.855 4.900 0 1 DJAF CC[C@H]1CCCCN1c1nc(C)nc2cc(-c3ccccc3)[nH]c12 13835002 GUVWWHGYMBLELN-INIZCTEOSA-N 320.440 4.702 0 1 DJAF CN1C(c2ccccc2)=N[C@H](c2ccccc2)Cc2ccccc21 27407816 ROPFPNCDXRTEDY-FQEVSTJZSA-N 312.416 4.867 0 1 DJAF c1ccc(COc2ccc3c(c2)CCN=C3c2ccccc2)cc1 27559067 XIFWFPVPYBVVFC-UHFFFAOYSA-N 313.400 4.659 0 1 DJAF CCc1ccc2c3c(ccc2c1)OC(=O)C[C@H]3c1ccccc1 29151309 HVDKRRUAHWTDDN-SFHVURJKSA-N 302.373 4.843 0 1 DJAF Cc1c2c(cc3occc13)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 35941414 MAZMVBKGDXFTOE-MISYRCLQSA-N 312.409 4.836 0 1 DJAF Nc1ccnc2ccc(OCCCCCCc3ccccc3)cc12 45323651 SSWFPSSCCNZLRC-UHFFFAOYSA-N 320.436 4.999 0 1 DJAF Cc1ccc(C)c(-c2cc(NCc3ccccc3F)ncn2)c1 82160401 PWMWJMRUALBUJH-UHFFFAOYSA-N 307.372 4.512 0 1 DJAF C=Cc1ccc(-c2nc3c(Br)c(F)ccc3[nH]2)cc1 586882214 WCXSZJMEWSYSRR-UHFFFAOYSA-N 317.161 4.775 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3c(C)ccc(C)c3[nH]2)s1 587014215 JBCWYSRIBLWMDO-LBPRGKRZSA-N 315.442 4.709 0 1 DJAF Oc1cccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587047937 BYIQTGDBYQXGRC-IUCAKERBSA-N 319.191 4.846 0 1 DJAF Cc1cnc(Cl)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc12 587113145 OMZMYFZKSMJWAH-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C)CC1CCCCC1)O2 587404352 FJFWYIJNYQDUTQ-ACJLOTCBSA-N 301.430 4.518 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CC(C)=C[C@@H](C)C1)CC2=O 587482551 OPAGYIULANFPBH-UHYGZKCKSA-N 314.425 4.671 0 1 DJAF O=C1C[C@H](c2cccc(Cl)c2)Oc2c1ccc1c2CCCC1 587500750 OBVYSVOQZBYYCQ-GOSISDBHSA-N 312.796 4.925 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cc(C(F)(F)F)cnc2[nH]1 587955036 ISYHTQRTNWHSNW-UHFFFAOYSA-N 319.330 4.611 0 1 DJAF Clc1cc2nc(/C=C\c3cccc4ccccc34)[nH]c2cn1 587966423 CQZYMFWCHBHTAM-HJWRWDBZSA-N 305.768 4.935 0 1 DJAF C=CC=C[C@H](CCc1ccc(O)cc1)c1cc(OC)ccc1O 2356493115 JVHUHJDSTZFVKX-MRXNPFEDSA-N 310.393 4.565 0 1 DJAF CCCCCC[C@@H]1C2=C3[C@H](CC[C@H]3NC(=N)N2)C[C@H]1CCC 2356798519 SPWPLKJMXBTILA-LVQVYYBASA-N 303.494 4.553 0 1 DJAF CN(C)[C@H]1C[C@H](c2ccc(Br)cc2)c2ccccc21 5965210 FAVRAXVBHORDCR-SJORKVTESA-N 316.242 4.587 0 1 DJAF Cc1cc(C)cc(COC[C@@H](N)Cc2cccc3ccccc23)c1 26267305 WPIIEURLXPCWTN-NRFANRHFSA-N 319.448 4.543 0 1 DJAF O=c1cc(C2CCCCC2)oc2ccc(Br)cc12 29129070 NABCFVGIAYDVOW-UHFFFAOYSA-N 307.187 4.603 0 1 DJAF Fc1ccccc1[C@@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23 45384309 QADMAQZOUQCOPE-IBGZPJMESA-N 315.351 4.884 0 1 DJAF Cc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2cc1C 587021990 RXNHTWRCBSXLOA-UHFFFAOYSA-N 319.433 4.894 0 1 DJAF Fc1cc(F)c2[nH]c(-c3cc4ccccc4c(Cl)n3)nc2c1 587086135 TXRMCPXPGFJKHR-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF FC(F)(F)c1cncc(-c2nc3ccc4c(c3[nH]2)CCCC4)c1 587114956 AUBNNKNBRSPFCP-UHFFFAOYSA-N 317.314 4.523 0 1 DJAF CCCC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813484 OBWDPVQNOBKCCB-BMIGLBTASA-N 314.242 4.528 0 1 DJAF CCC[C@H](c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C(C)C 587955363 ICHQLVQPNFUSQA-HNNXBMFYSA-N 322.456 4.934 0 1 DJAF CC(C)=CCc1ccc2c(c1)[C@H]1Oc3cc(O)ccc3[C@H]1CO2 2356708663 XZLSYZVFSUOLCA-YLJYHZDGSA-N 308.377 4.511 0 1 DJAF CC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C(=O)O2)[C@@H]3CC1 2356733723 QYAGHCHYJBWUOC-FIYPYCPBSA-N 302.458 4.881 0 1 DJAF C[C@@](O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 61896151 IOFSGNLKXXKCDZ-QGZVFWFLSA-N 315.825 4.719 0 3 DJAF Cc1nn(C)c2nc3ccc(Cl)cc3c(-c3ccccc3)c12 1862037 CTCNIILHJHZTRD-UHFFFAOYSA-N 307.784 4.750 0 1 DJAF CCO[C@@H]1C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 15148995 NWLZCHIBFZGZTL-NRSPTQNISA-N 324.468 4.670 0 1 DJAF biogenic Cc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1 95583910 IJLSUPPGRIVDPB-UHFFFAOYSA-N 314.392 4.545 0 1 DJAF CCCc1cc(-n2nc3c(cnc4cc(C)ccc43)c2O)cs1 96900035 FPMIDWUJISKAMK-UHFFFAOYSA-N 323.421 4.602 0 1 DJAF C/C1=C/CC/C(C)=C/C=C(/C(C)(C)O)[C@@H](O)C/C(C)=C\CC1 169369628 SAZDJCIBQKXMSM-DRMMPUCSSA-N 304.474 4.848 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](C(C)C)CC1)O2 587402837 AIYSDMSTEPSYTI-IFXJQAMLSA-N 301.430 4.518 0 1 DJAF CCC[C@@]1(c2ccc(C)s2)CC(=O)c2cc(C)cc(N)c2O1 587408290 ALTNPOQYTCKJPO-SFHVURJKSA-N 315.438 4.608 0 1 DJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1cccc2c1CCCC2 963103653 LJAZGTLWIOHUMP-GCJKJVERSA-N 321.439 4.814 0 1 DJAF CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccccc3OC[C@@H]21 2356708426 PMXAHMLLXXVQJW-JXFKEZNVSA-N 308.377 4.511 0 1 DJAF Cc1cc(Oc2ccc3c(-c4ccccn4)noc3n2)ccc1F 206022819 KWRAYKBOKAHZKG-UHFFFAOYSA-N 321.311 4.525 0 3 DJAF CSc1ccc(NC(=O)Nc2cccc3c(O)cccc23)cc1 4795057 WWZOYKOQHZVBNZ-UHFFFAOYSA-N 324.405 4.911 0 1 DJAF CCCC(=O)c1cnc2cc(O)ccc2c1Nc1ccccc1C 13742213 CBJRJDWIPDSGQM-UHFFFAOYSA-N 320.392 4.975 0 1 DJAF CC(C)=CCc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 14610049 KDDIWXQFRQYXCG-UHFFFAOYSA-N 310.349 4.725 0 1 DJAF biogenic,in-vitro Cc1c(O[C@H](C)c2cccc(F)c2)cccc1C1CCNCC1 40937078 VLFJECXUHXIQBJ-OAHLLOKOSA-N 313.416 4.741 0 1 DJAF CC(C)C[C@H](C)c1sccc1NC(=O)c1nccnc1Cl 103200432 MZYAIFYPROQBMD-JTQLQIEISA-N 323.849 4.593 0 1 DJAF O=C(c1ccccc1Cl)[C@H](c1ccccc1)c1ccccn1 169333168 XFBAIAHDMFFZNE-GOSISDBHSA-N 307.780 4.750 0 1 DJAF OCCCCCCCCCCCc1nc2ccc(Cl)nc2[nH]1 586894565 MDNUPEYSQCBHKW-UHFFFAOYSA-N 323.868 4.657 0 1 DJAF Cc1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587048700 JNAOTLNIVXPNSJ-VHSXEESVSA-N 318.207 4.844 0 1 DJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(O)c2[nH]1 587114710 XOFSTQDNZGATEM-JTQLQIEISA-N 320.314 4.634 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cc(F)c(F)c(F)c2[nH]1 587156558 VNYVSZYVYHROMJ-NSHDSACASA-N 324.277 4.649 0 1 DJAF CC[C@H](C)[C@H]1CCCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587404957 HZQZISAFPGWZAR-ZBQZNYHESA-N 301.430 4.518 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](CC(C)C)c1ccccc1)O2 587405903 OCBFBFDZVGUHKX-UZLBHIALSA-N 323.436 4.741 0 1 DJAF O=C(c1ccc(-c2ccccc2)s1)c1c(F)ccc(O)c1F 1772578444 PGUVUGKREKJLHT-UHFFFAOYSA-N 316.328 4.630 0 1 DJAF CC1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@@H](C)CC[C@]12CO 2356388615 LHDOFIYEALRHPZ-KNTRFNDTSA-N 302.458 4.983 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 2356399442 VNVXCWYCEXXIIF-MBOZVWFJSA-N 304.474 4.683 0 1 DJAF Oc1ccc([C@H]2CCN(CCCCCc3ccccc3)C2)cc1 13805799 RLJRNRGUFOJGBB-FQEVSTJZSA-N 309.453 4.595 0 1 DJAF c1c[nH]c(CCCCCCCCCCCCc2ncc[nH]2)n1 28865531 GTSWXOOONQEXGQ-UHFFFAOYSA-N 302.466 4.819 0 1 DJAF Oc1cccc(Nc2ncnc3ccc(-c4ccccc4)cc23)c1 143172550 PFKSSDJKCCMEPE-UHFFFAOYSA-N 313.360 4.746 0 1 DJAF CCCNc1cc(NC(=O)c2ccccc2)cc(C(F)(F)F)c1 299834892 CSKJIIXTWHNKSV-UHFFFAOYSA-N 322.330 4.780 0 1 DJAF c1ccc(O[C@@H](CC2CNC2)c2ccc3ccccc3c2)cc1 299840273 WTHYQJZGHQZHTL-NRFANRHFSA-N 303.405 4.569 0 1 DJAF Cc1cc2nc(-c3ccc(-c4nccs4)cc3)[nH]c2cc1C 587023037 CNVJLYZBGZZHMM-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF Cc1c(-c2ccc(OC(F)F)cc2)nc2cccc3c2c1CC3 587210654 UMQNZOUBFWRARW-UHFFFAOYSA-N 311.331 4.910 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCC[C@H](CC)C1)CC2=O 587484510 SMBXDPVBWZRLCX-NJSLBKSFSA-N 316.441 4.895 0 1 DJAF CCOc1ccc(OCC)c(-c2nc3ccc(C)c(C)c3[nH]2)c1 587778024 HNQBADVACXSMLN-UHFFFAOYSA-N 310.397 4.644 0 1 DJAF O=C(O)c1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587966402 CCMJBFIKJMNAAQ-VAWYXSNFSA-N 314.344 4.585 0 1 DJAF CSc1ccc(N(C)c2cc(C)nc3ccccc23)cc1N 1857758179 BJBZFCCFGCWCHJ-UHFFFAOYSA-N 309.438 4.615 0 1 DJAF COc1ccc(C2SCc3ccccc3CS2)cc1O 2356283025 AASCVXUBZHMEGR-UHFFFAOYSA-N 304.436 4.580 0 1 DJAF O=C(CCCCCc1ccccc1)c1ncc(-c2ccccn2)o1 13611928 UDBYMCCQYQOBML-UHFFFAOYSA-N 320.392 4.722 0 1 DJAF CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C(CC)CC)cc1)N2 36270942 XRABBHXHIQAWAC-WERVVEIQSA-N 313.485 4.793 0 1 DJAF CCCN(CCc1ccccc1)[C@@H]1CCc2c(cccc2OC)C1 39249747 FIVSMYOXPMQPKY-HXUWFJFHSA-N 323.480 4.507 0 1 DJAF COc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1 40568054 AAKBMJHTPGXIDP-UHFFFAOYSA-N 304.393 4.866 0 1 DJAF c1ccc(-c2ccc(S[C@H]3CCCc4ccccc43)nn2)nc1 72141126 BVNWEMBLNBBWQD-SFHVURJKSA-N 319.433 4.708 0 1 DJAF C[C@@H](CNc1cc(Oc2cccc(F)c2)ncn1)c1ccccc1 82068381 QTZFNEUETWSUKD-AWEZNQCLSA-N 323.371 4.624 0 1 DJAF Cn1cccc1[C@H]1Nc2ccccc2N=C2CC(C)(C)CC(O)=C21 100629847 WUCUCMLLCKOSJZ-LJQANCHMSA-N 321.424 4.897 0 1 DJAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)C[C@@H]1c1ccc(Cl)c(Cl)c1 100825141 FAWYJKWTZBQTRU-APAOZMKASA-N 313.224 4.686 0 1 DJAF CCC1=C(c2ccccc2)CCN(C)[C@@H]1Cc1ccc(O)cc1 169320228 MPTXUGPXPXORMI-OAQYLSRUSA-N 307.437 4.503 0 1 DJAF CC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 199056906 ASXKBNMXEWJZGS-UHFFFAOYSA-N 303.770 4.945 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CCC[C@@]1(C)CO)O2 205640908 BFJMMMAQWMCVJR-UFYCRDLUSA-N 302.458 4.692 0 1 DJAF Cc1ccnc2[nH]c([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc12 587050556 PKKDDSIIAOYJOS-ZJUUUORDSA-N 318.207 4.844 0 1 DJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cccc(F)c2[nH]1 587070017 OLGGFHZCNQAXBW-SNVBAGLBSA-N 316.763 4.732 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@H](C1CC1)C3 587207131 IEJGHCLDDHOBIL-CYBMUJFWSA-N 311.384 4.571 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCCC[C@@H]1C)CC2=O 587479402 IFNSMYUEEUTJCB-LXIYXOSZSA-N 302.414 4.505 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(C)c(C)cc2[nH]1 587928903 DJQURQKNDFGFTK-MGPUTAFESA-N 306.409 4.634 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(Cl)cnc2[nH]1 587952166 MCESNCRWRYWBAC-SUHUHFCYSA-N 307.825 4.658 0 1 DJAF CC1=CCC[C@@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC1 2356391540 RNHBMSIUCQRLPS-AYOQOUSVSA-N 318.457 4.616 0 1 DJAF CC[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1 13493487 RCPNNLKDMRCWCD-SFHVURJKSA-N 306.453 4.537 0 1 DJAF C[C@@H]1C=C[C@@H](C)[C@@H](C(=O)c2ccccc2)[C@@H]1C(=O)c1ccccc1 16955407 URBRMKMYZLDTHF-XNFNUYLZSA-N 318.416 4.827 0 1 DJAF CCCCCC[C@H](CCCC)OC(=O)c1cnc(Cl)cn1 27306072 JTPPPYQHLGKHLN-ZDUSSCGKSA-N 312.841 4.816 0 1 DJAF O=C(O)c1ccc(NCCCc2ccc(Cl)c(Cl)c2)cc1 29205881 UDRNDZNSGWLORJ-UHFFFAOYSA-N 324.207 4.736 0 1 DJAF Clc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1 71319407 XDAYKTNCSZYIQT-UHFFFAOYSA-N 317.816 4.607 0 1 DJAF FC(F)(F)Oc1cccc2nc(/C=C\c3ccsc3)[nH]c12 587025342 IMUZREZPDQNQNC-PLNGDYQASA-N 310.300 4.693 0 1 DJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(Cl)ccc3[nH]2)n1 587080633 RSYBRQOVZSJSDK-MRVPVSSYSA-N 309.200 4.704 0 1 DJAF Cc1ccc2c3c(cc(CC(C)C)nc13)-c1ccccc1C2=O 587099379 GRKCTCXXAPFEQA-UHFFFAOYSA-N 301.389 4.953 0 1 DJAF CO[C@H](C)c1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2N)cc1 587630755 CHTAQLWYCDZLNU-SECBINFHSA-N 318.779 4.917 0 1 DJAF CC1(C)CCN(CCOc2ccc3[nH]ccc3c2)c2ccccc21 1772627673 FMJARHLNHMWODP-UHFFFAOYSA-N 320.436 4.735 0 1 DJAF C=COC(=O)O[C@@H](C)COc1ccc(Oc2ccccc2)cc1 26380684 VSWDVILFXOTJIG-AWEZNQCLSA-N 314.337 4.543 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2/C(=C/C=C3CCC(=O)CC3)CCC[C@]12C 26637161 PAPBVNBJQZGVOA-ALEBNMIDSA-N 300.442 4.788 0 1 DJAF CCc1ccc([C@H]2NCc3ccc(Cl)cc3-n3cccc32)cc1 28464768 PGIDNPPKCRSAAN-HXUWFJFHSA-N 322.839 4.886 0 1 DJAF c1ccc(CN2CCN(c3ccccc3)[C@H]2c2ccccc2)cc1 29132624 SWFYJUKIZHMECB-QFIPXVFZSA-N 314.432 4.708 0 1 DJAF CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21 29482961 CXYCPKLEUHDCJT-LRDDRELGSA-N 310.199 4.929 0 1 DJAF Clc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1 95587957 DRRQCYGCMNHHQK-GUYCJALGSA-N 322.235 4.723 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c1 586879371 LVQZQPHETMNQPO-DHZHZOJOSA-N 320.392 4.729 0 1 DJAF Fc1cc(Br)c2[nH]c(-c3ccoc3C3CC3)nc2c1 586902180 VFTQKUWESNEUAN-UHFFFAOYSA-N 321.149 4.602 0 1 DJAF Brc1cccc2nc(/C=C\c3ccsc3)[nH]c12 587026032 QUPVOYXMYPSFET-PLNGDYQASA-N 305.200 4.557 0 1 DJAF CC[C@@H]1c2nc3ccccc3cc2[C@H]2CCN(C)[C@H]3CCC[C@@H]1[C@H]23 211062121 KEJODPUXDHGKCO-CFPPRVJZSA-N 320.480 4.946 0 3 DJAF Oc1c(Cl)cc(Cl)c2ccc(COCCCCF)nc12 473152887 WSSNYGITDLKXHT-UHFFFAOYSA-N 318.175 4.514 0 1 DJAF Cc1cccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c12 586898092 LMVFDQCLSVQELP-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF Fc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1 587033707 ZXTUROREKYTVGJ-UHFFFAOYSA-N 323.396 4.710 0 1 DJAF C[C@@H]1CCc2sc(-c3nc4cc(F)c(F)cc4[nH]3)cc2C1 587034648 WTIAJPLLUUORFA-MRVPVSSYSA-N 304.365 4.694 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCC1CCCCC1)O2 587402799 HYBRVFQKYVRADH-IBGZPJMESA-N 301.430 4.662 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1C1CC1)CC2=O 587476707 ALHSGWOYNSKKLS-OXJNMPFZSA-N 314.425 4.649 0 1 DJAF CCOc1cc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)ccc1C 587777537 AIHGCVAOYNDABE-UHFFFAOYSA-N 309.413 4.630 0 1 DJAF CC1=CCCCC=CC=C(C(C)C)[C@H](O)[C@H](O)C(C)=CCC1 2356704156 IZLIJFSEVVPVRI-UXHICEINSA-N 304.474 4.704 0 1 DJAF Cc1cccc(C(=O)c2ccc(Nc3ccccc3N)cc2)c1 13531285 VDKRYSKRXSNRGS-UHFFFAOYSA-N 302.377 4.552 0 1 DJAF CC(C)(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1 28817135 CSHMHUZYEYOBPL-UHFFFAOYSA-N 323.480 4.649 0 1 DJAF in-vivo CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12 64528216 ACHPNNOYBNCORU-UHFFFAOYSA-N 324.424 4.969 0 1 DJAF CC(C)c1cccc(-c2ccc3nnc(-c4cccnc4)n3c2)c1 82082238 RAWPLHITDFNZKK-UHFFFAOYSA-N 314.392 4.582 0 1 DJAF CC(C)CC[C@H]1CCC[C@H]([C@]23CC[C@H]([C@H](N)C2)C(C)(C)O3)C1 85543369 AOAINXPVTJHQLE-LYYGHALDSA-N 307.522 4.904 0 1 DJAF biogenic,in-vitro C/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/C/C=C(\C)[C@H](O)CC1 238757178 XGJYGZRCZJNSIR-SUWXYPKRSA-N 304.474 4.704 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4cc(Cl)ncc4[nH]3)c2)cc1 586899089 SQRHGFUSICNGRD-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF CC[C@@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991852 QZAIAIXYRMFTIU-LLVKDONJSA-N 315.372 4.592 0 1 DJAF Fc1cc(F)c2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc2c1 587087185 ISYSRMMMOSDAMB-UHFFFAOYSA-N 303.699 4.643 0 1 DJAF Brc1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587207100 BGAGMAIHGUMPPT-UHFFFAOYSA-N 322.205 4.667 0 1 DJAF O=C1C[C@@H](c2cc(Cl)co2)Oc2c1ccc1c2CCCC1 587501343 RWDMOUUYXPPLRY-INIZCTEOSA-N 302.757 4.518 0 1 DJAF CC(C)OC(=O)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630214 VUGCXSZRMSGFBO-UHFFFAOYSA-N 323.673 4.544 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)Cc1ccccc1OC 963236444 YDFSWHMLNWJNRT-VGSWGCGISA-N 323.480 4.810 0 1 DJAF CCCCCCC(=O)c1c(O)cc(CCCCCC)oc1=O 1772630338 SHEPFHZGVZVJSH-UHFFFAOYSA-N 308.418 4.621 0 1 DJAF CCOP(=O)(OCC)Oc1ccc(SC)cc1Cl 27722222 MPFDGPSWFXPICL-UHFFFAOYSA-N 310.739 4.622 0 1 DJAF COc1ccc(N2Cc3ccccc3OCc3ccccc32)cc1 71342044 KCUJRBYUGVHWJW-UHFFFAOYSA-N 317.388 4.926 0 1 DJAF O=c1cc(/C=C/c2ccc(C(F)(F)F)cc2)oc2ccccc12 103171681 QCDQYCKIWYDYQC-JXMROGBWSA-N 316.278 4.982 0 1 DJAF FC(F)(F)Oc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1 587025107 GRPJZIREBYHZJK-RJRFIUFISA-N 310.300 4.693 0 1 DJAF Fc1cc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc2cc1Cl 587152510 OVMKKHNUHHLAME-DTWKUNHWSA-N 322.717 4.905 0 1 DJAF Cc1cc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2cc1Cl 587195769 MJGRAQBWVZPITG-GFCCVEGCSA-N 313.832 4.743 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1ccccc1C)CC2=O 587478026 AOLINVYCNOWHGH-NRFANRHFSA-N 324.420 4.620 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(C)c(C)c2[nH]1 587930235 NQFXLQSGANTWHB-FOIQADDNSA-N 306.409 4.634 0 1 DJAF Clc1ccc(-c2cnc3cnc(-c4ccsc4)cn23)cc1 653752854 BHYIOUMENMATLR-UHFFFAOYSA-N 311.797 4.778 0 1 DJAF COC1=C(OC)[C@H](OC)CC(/C=C/c2ccc3ccccc3c2)=C1 1857574317 GKGPMJJODIMXTG-NDDJGDGRSA-N 322.404 4.703 0 1 DJAF CC1(C)CCC[C@]23[C@H](CCc4ccoc4)[C@](C)(CC[C@H]12)O[C@H]3O 2356788598 CEIOSOSCRRZTAA-RISVGRPXSA-N 318.457 4.542 0 1 DJAF C[C@H]1CCC2=C(CCC(=O)C2(C)C)[C@@]1(C)CC[C@@H](C)CC(=O)O 15266642 BELRLABPSNSGCK-CKNLXJGOSA-N 320.473 4.999 0 1 DJAF biogenic COC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1 29237252 VGHYHFORHVGPOE-UHFFFAOYSA-N 316.744 4.635 0 1 DJAF C[C@]1(c2ccc(Cl)cc2)ON=C(c2ccccc2Cl)O1 40379407 JKVCATMTDJYIAG-OAHLLOKOSA-N 308.164 4.575 0 1 DJAF C[C@H](CNc1cc(Oc2ccccc2F)ncn1)c1ccccc1 82068395 QEXROUSPGSBELR-CQSZACIVSA-N 323.371 4.624 0 1 DJAF CCC(CC)Cc1ccc(OCCN(C)C(=O)OC(C)C)cc1 103184732 YKKKEUIXOGAMSZ-UHFFFAOYSA-N 321.461 4.521 0 1 DJAF O=C1CCC[C@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)CC1 586888723 XQOOYFSAGWFVCF-AWEZNQCLSA-N 320.392 4.972 0 1 DJAF Cc1ccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587069004 HEDXONNXHJSEJJ-LBPRGKRZSA-N 312.800 4.901 0 1 DJAF Cc1ccc(/C=C/c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1F 587146463 MUKFRNZJXHUHSB-SNAWJCMRSA-N 322.170 4.883 0 1 DJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(Cl)cc(F)c2[nH]1 587169021 QOOFCYDPMCGVAS-MRVPVSSYSA-N 308.715 4.635 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2cc(Cl)cnc2[nH]1 587170641 SHJKNTIYKWLRBN-SECBINFHSA-N 321.808 4.646 0 1 DJAF Cc1ccc(C(=O)c2coc3ccccc23)cc1C(F)(F)F 587280871 DYNYXORWFADJLN-UHFFFAOYSA-N 304.267 4.991 0 1 DJAF COc1cccc(-c2cc([C@H]3CO3)nc3c2oc2ccccc23)c1 587367661 YFAJQDDKXWKYAQ-GOSISDBHSA-N 317.344 4.728 0 1 DJAF COc1ccc(-c2nc3ccc(Cl)c(C)c3[nH]2)c(OC)c1C 587788309 XCBNOMUYFNWMRK-UHFFFAOYSA-N 316.788 4.517 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2cc3c(cc2[nH]1)OCCCO3 587967774 MMPVLRJKEZUANR-GXDHUFHOSA-N 312.413 4.874 0 1 DJAF FCC[C@@H]1CCC[C@]12NCCc1cccc(-c3ccccc3)c12 962672547 YLAXDJKANNWCDI-RXVVDRJESA-N 309.428 4.854 0 1 DJAF Cc1cccc([C@H]2NCCc3c(Cl)cc(Cl)cc32)c1C 963099446 ACIHXPCMNLHPBJ-QGZVFWFLSA-N 306.236 4.845 0 1 DJAF CC(C)c1ccc(CN2C=CC(=[N+]3CCCC3)CC2(C)C)cc1 1857538527 NXGPNYHUKFTOQC-UHFFFAOYSA-N 311.493 4.555 0 1 DJAF CC/C(=C/c1ccc(OCCN(C)C)cc1)c1ccc(F)cc1 1911572050 JWPNWEZAMMJPML-ICFOKQHNSA-N 313.416 4.717 0 1 DJAF COC(=O)[C@]1(C)CCC[C@@]2(C)C3=C[C@H]4[C@H]5C[C@@]3(CC[C@H]12)C[C@@]45C 2356378082 VIAWNYBVLRSCEK-PDNTXJDSSA-N 314.469 4.738 0 1 DJAF CC1(C)[C@H]2CC[C@]3(C)c4occc4CC[C@@H]3[C@@]2(C)CC[C@H]1O 2356789079 CVYOLNYXSHOROC-KACZPEKHSA-N 302.458 4.697 0 1 DJAF CSc1nc(-c2ccccc2)c2c(n1)-c1ccccc1CC2 1629653 BHEBJYALULDQSE-UHFFFAOYSA-N 304.418 4.631 0 1 DJAF CC(C)c1cccc(C(C)C)c1-n1sc2ncccc2c1=O 13738537 POFKYHKGBXJQGG-UHFFFAOYSA-N 312.438 4.694 0 1 DJAF CCOC(=O)c1oc2cc(-c3ccccc3)cc(OC)c2c1C 27090078 SIOHFESGTFNBCH-UHFFFAOYSA-N 310.349 4.594 0 1 DJAF Cc1ccc(Oc2cc(C)c(C)cc2CC(=O)O)c(Cl)c1 28766097 HUYQFHUDOMOWQV-UHFFFAOYSA-N 304.773 4.685 0 1 DJAF C[C@H](c1cc2ccccc2s1)N(O)C(=O)Nc1ccccc1 29570780 SVOXFHOMJKEDGJ-GFCCVEGCSA-N 312.394 4.886 0 1 DJAF CC(C)[C@H](C)NCc1coc(-c2ccc(Cl)cc2Cl)n1 72183837 OUTLZNIIZCJJKJ-JTQLQIEISA-N 313.228 4.783 0 1 DJAF c1ccc(-c2cccc(-c3cc(NCC4CC4)ncn3)c2)cc1 82160938 LBFTUZJATCDYBB-UHFFFAOYSA-N 301.393 4.633 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 587160713 FQPDJRKNSWVIAJ-DTWKUNHWSA-N 324.252 4.530 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c12 587169014 QBRQUMIYVJEMCC-SNVBAGLBSA-N 304.752 4.804 0 1 DJAF Cc1c(F)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501129 AFRMAIIPDDSFDT-LJQANCHMSA-N 310.368 4.719 0 1 DJAF CC1(C)Cc2ccccc2[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963107157 KKHGIFKAUMGUEQ-HTAPYJJXSA-N 321.439 4.672 0 1 DJAF O=C(Nc1cccc(Cl)c1)c1nc2cc(Cl)ccc2s1 1857641062 KLIDDLHBEQNBMR-UHFFFAOYSA-N 323.204 4.855 0 1 DJAF CSc1sc(=S)sc1C(=O)N(C)c1ccccc1 1635306 ZGIWUXOGFIXWFI-UHFFFAOYSA-N 313.494 4.538 0 1 DJAF CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 3849822 SPKGPDRGORWGNP-GGGZUALOSA-N 318.501 4.739 0 1 DJAF biogenic Cc1ccc(C(C)C)c(OC(=O)Nc2cccc([N+](=O)[O-])c2)c1 32620027 HTIFGFNYRRKYGJ-UHFFFAOYSA-N 314.341 4.638 0 1 DJAF COc1ccc([C@H](Sc2ccccc2)c2cccnc2)cc1 43016973 YPZVNIWZTCHCDE-IBGZPJMESA-N 307.418 4.972 0 1 DJAF Cc1ccccc1O[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1 150091120 JGBYRFBDSGMUKB-QGZVFWFLSA-N 322.235 4.641 0 1 DJAF Cc1ccc2nc(-c3cc(C(C)C)cc(C(C)C)c3O)[nH]c2n1 586896610 OVRAKHSDQFRONR-UHFFFAOYSA-N 309.413 4.886 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](C(C)C)C1)CC2=O 587486043 WWEBPFORZGARKY-VBKZILBWSA-N 316.441 4.895 0 1 DJAF Cc1c(-c2ccc(Br)cc2O)[nH]c2cccc(F)c12 587632781 PUKAXCDXLIBOAJ-UHFFFAOYSA-N 320.161 4.751 0 1 DJAF Cc1cc2[nH]c(Cc3cccc(-c4ccccc4)c3)nc2c(C)n1 587962036 PUUTWJOTJRYZLS-UHFFFAOYSA-N 313.404 4.833 0 1 DJAF Cc1cc(Br)cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c12 587967041 KVDYQPHSHRPQNY-BXKDBHETSA-N 305.219 4.704 0 1 DJAF Cc1cccc([C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c1C 963113398 TVDZKXODIQRAAF-WIYYLYMNSA-N 309.428 4.727 0 1 DJAF CCCC=CCCC=CC=C[C@H]1CCC[C@@H](CCCCO)N1 2356401111 SWJAJYNVBOUDCL-VQTJNVASSA-N 305.506 4.909 0 1 DJAF Cc1ccc(CN2CC[C@@](C)(Oc3ccc(Cl)cc3)C2)cc1 61902860 MEAKLDDLENVIQJ-LJQANCHMSA-N 315.844 4.692 0 3 DJAF C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O 5830721 DJOZXNLJMQJGFO-NWGMOTECSA-N 304.474 4.681 0 1 DJAF C[C@@H](CO)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2 13301969 YJTLVEYGWGLQJY-YHJVDBJQSA-N 300.442 4.599 0 1 DJAF C[C@H](CCO)CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 14928378 RYZMXJAWCKWVRC-PRHYDEJPSA-N 308.506 4.556 0 1 DJAF Cc1ccc([C@H]2N(c3ccc(C)cc3)C(=O)C2(Cl)Cl)cc1 66258637 OWCMYNWOFKKFSL-OAHLLOKOSA-N 320.219 4.565 0 1 DJAF Cc1ccc(C(C)C)c2cc(Cc3ccccc3O)c(=O)oc12 95576456 LPJIGZWNPQFFEE-UHFFFAOYSA-N 308.377 4.521 0 1 DJAF O=C(Nc1cc2ccc(-c3ccccc3Cl)cc2cn1)C1CC1 169700112 WPQDAFSWFLPEBU-UHFFFAOYSA-N 322.795 4.904 0 1 DJAF CCCCC/C=C\C=C/[C@H](O)CCCCCCCC(=O)OC 205346359 WRXGTVUDZZBNPN-GPGWSVEJSA-N 310.478 4.944 0 1 DJAF CC(C)(C)c1cccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12 586898047 FYCGDPDKRIXTAD-UHFFFAOYSA-N 306.409 4.646 0 1 DJAF Cc1ccc(SCc2nc3c(C)cnc(Cl)c3[nH]2)c(C)c1 586962923 CHWNPSIMJYJHNJ-UHFFFAOYSA-N 317.845 4.829 0 1 DJAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 587169571 ZNCBBNJINQDJCZ-GFCCVEGCSA-N 310.372 4.721 0 1 DJAF O=C(Cc1c(F)cccc1F)c1coc2ccc(Cl)cc12 587278143 HHKONDBAVLXZAQ-UHFFFAOYSA-N 306.695 4.790 0 1 DJAF Cc1ccc([C@H](C)C[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587532199 JJKCAZHHGHOSAP-CZUORRHYSA-N 324.420 4.994 0 1 DJAF Cc1cc(Cl)cc2c(C(=O)C(C)C)c(C(F)(F)F)[nH]c12 587624303 KHEXNKIFKJZDBN-UHFFFAOYSA-N 303.711 4.987 0 1 DJAF Clc1cc2nc(Cc3ccccc3-c3ccccc3)[nH]c2cn1 587959795 WAXJCGBPWHSYFV-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2C)c1 1857652367 IRRZDONGTFAJSF-UHFFFAOYSA-N 317.388 4.839 0 1 DJAF CC(C)CC[C@@H]1CCC[C@H]([C@@]23CC[C@@H]([C@H](N)C2)C(C)(C)O3)C1 2356366122 AOAINXPVTJHQLE-KVIJGQROSA-N 307.522 4.904 0 1 DJAF Cc1nc2ccccc2c2oc(C(=O)N[C@H]3CCCC[C@@H]3C)cc12 4902707 DPTGIFFEZWRUOM-LRDDRELGSA-N 322.408 4.598 0 1 DJAF Cc1cccc(CNc2c3c(nc4ccccc24)CCC[C@H]3O)c1 14946508 VQTIDCIBXATCPW-LJQANCHMSA-N 318.420 4.525 0 1 DJAF Cc1cc(C)cc(Cc2nnc(Nc3ccc(Cl)cc3)o2)c1 28862853 TUJFRVXLFHAZSV-UHFFFAOYSA-N 313.788 4.674 0 1 DJAF c1ccc(-c2cc3ccncc3cc2OCc2ccncc2)cc1 40940458 UZVSTTJNFDYTPV-UHFFFAOYSA-N 312.372 4.876 0 1 DJAF COc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1OC 49052787 LKUYXZLDAFHXRO-UHFFFAOYSA-N 320.348 4.507 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2cc(Cl)ccc2O)n1 72184305 UKFMGRFTWZBADH-LBPRGKRZSA-N 322.836 4.759 0 1 DJAF Cc1ccnc2nc(-c3ccncc3-c3ccc(Cl)cc3)[nH]c12 587077197 TXEYWMJCVQTPOF-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Cc1cc(F)c2[nH]c(Cc3ccc(C)c(C(F)(F)F)c3)nc2c1 587095145 QRPFTUBRNNPAFV-UHFFFAOYSA-N 322.305 4.928 0 1 DJAF Brc1ccccc1Cc1cc2c3c(cccc3n1)CC2 587207680 IROHYZWRTULKAO-UHFFFAOYSA-N 324.221 4.687 0 1 DJAF CCC[C@@H](C)[C@@]1(c2ccccn2)NCCc2c1sc(C)c2C 963024407 NEMXJWAWRFNJEG-YJYMSZOUSA-N 314.498 4.585 0 1 DJAF CCCc1nc2ccccc2n1C(=O)c1cccc2ccccc12 1772605768 BEJODQWULIPCQD-UHFFFAOYSA-N 314.388 4.831 0 1 DJAF CCCC(=O)OCC(C)=CCC[C@@]1(C)O[C@@]2(C)C=C[C@H]1CC2 2356482881 VRSFTZQAXMGNIE-YTQUADARSA-N 306.446 4.570 0 1 DJAF CC[C@@H]1CC(C)(C)Nc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21 13778384 KXRGUCHKDGYOHL-SECBINFHSA-N 324.346 4.635 0 1 DJAF CCc1cccc(NC(=N)Nc2cc(CC)cc(CC)c2F)c1 27427349 VHVMDJLKGZWQNA-UHFFFAOYSA-N 313.420 4.972 0 1 DJAF CCN(CC)CCC[C@H](C)Nc1ccnc2[nH]c3ccccc3c12 45187340 OAYKFQRJPMRRHX-HNNXBMFYSA-N 324.472 4.639 0 1 DJAF N=C(O)c1cccc(-c2nccc3[nH]nc(C4CCCCC4)c23)c1 82078948 LUNZUSQUJXOQAX-UHFFFAOYSA-N 320.396 4.556 0 1 DJAF C[C@@H]1[C@@H]2Cc3ccc(F)cc3[C@]1(C)CCN2Cc1ccccc1 100719691 GMSWWAYLXZJZCL-GQWLDOHISA-N 309.428 4.550 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CC[C@H](O)[C@]21C 137057342 BIKGCWNRKORTHO-ABSDTBQOSA-N 302.458 4.517 0 1 DJAF CC(C)=CCc1cc2c(=O)cc(C)oc2c(CC=C(C)C)c1O 238763067 DKHTZXZJRSOXSZ-UHFFFAOYSA-N 312.409 4.824 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1 587250586 MIBABGRVMBRLRU-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF Cc1c(Cl)ccc2nc(-c3cc(N)cc4ccccc34)[nH]c12 587252252 UROKJDFUNOCJDS-UHFFFAOYSA-N 307.784 4.927 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(Cl)c1)CC2=O 587463288 VJSUCWKZLXNUTD-KRWDZBQOSA-N 316.784 4.705 0 1 DJAF CCCCCC=CC=CC=C[C@H]1OC(=O)CCCC=CC[C@H]1O 2356391555 RZTWPOHZVRQFRZ-RTBURBONSA-N 318.457 4.638 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@H](O)O1 2356518471 RKHJZORJMYOBRS-ZNIMCQAWSA-N 306.490 4.919 0 1 DJAF CCCCC=CCCCCC[C@H](O)[C@H](N)Cc1ccccc1 2356790299 FKPYLTODMCREPA-UXHICEINSA-N 303.490 4.614 0 1 DJAF CC[C@@H](C)c1nc(C)c(C)c(N2CCOC2=O)c1-c1ccccc1 12476846 KVAPOKHVSSSTHZ-CYBMUJFWSA-N 324.424 4.836 0 3 DJAF CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1Cl 1860738 XYUDZDRRFABYLW-UHFFFAOYSA-N 302.786 4.575 0 1 DJAF CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2 13472681 CNFLHWVYIFARIM-UHFFFAOYSA-N 320.483 4.794 0 1 DJAF Fc1ccc(-c2nc3n(c2-c2ccc(F)cc2)CCS3)cc1 34079701 BFXXHOVXBQRTRY-UHFFFAOYSA-N 314.360 4.601 0 1 DJAF C/C1=C\[C@H](O)C/C(C)=C/CC(=O)[C@H](C)C[C@H]2[C@@H](CC1)C2(C)C 238785411 SLRZCXNZPMUKSC-KTSYFZSZSA-N 304.474 4.681 0 1 DJAF CCCc1ccc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n1 253637815 LHSDTLBODBZDKZ-UJKQEGAGSA-N 311.425 4.575 0 1 DJAF Cc1cc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2cc1F 587023927 SJKMKJJLQRJWQF-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF Cc1ccc(/C=C/c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1F 587146427 LMIOQZIPADGWIU-SNAWJCMRSA-N 321.277 4.595 0 1 DJAF CCC[C@H](C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587818736 JBMACSOBZSJYQJ-FEUHOPSXSA-N 314.242 4.600 0 1 DJAF Cc1cc2c(cc1F)[C@@](Cc1ccccc1)(CC(C)C)NCC2 962092975 OIIZHKIYQYNDCP-NRFANRHFSA-N 311.444 4.764 0 1 DJAF CC(C(=O)OC(C)(C)C)=C(F)C[C@]1(C)CCc2ccccc21 2356704912 MVSBSSNDMLYZIV-IBGZPJMESA-N 304.405 4.866 0 1 DJAF CC(C)c1c(O)ccc2c1C=C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 2356757145 UGFFVYQRVJCGSQ-PWIZWCRZSA-N 314.425 4.691 0 1 DJAF Oc1cccc(Nc2nccc3[nH]c(-c4cccc(F)c4)cc23)c1 74386935 CYHUNFDOFNZNOG-UHFFFAOYSA-N 319.339 4.818 0 3 DJAF C[C@@H]1CC[C@@]23CC(=CCC[C@@H]2[C@@]1(C)CCc1ccoc1)C(=O)O3 14679526 SYMWDBXAENHQLX-SIKIZQCASA-N 314.425 4.671 0 1 DJAF biogenic CCC[S@](=O)c1cnc2ccccc2c1Nc1ccccc1C 27082248 YXZAVOOIJOHLNX-HSZRJFAPSA-N 324.449 4.804 0 1 DJAF CCN(CC)CCC[C@H](C)Nc1[nH]ccc2c3ccccc3nc1-2 101013042 OVAWITMIHSJDAX-HNNXBMFYSA-N 324.472 4.590 0 1 DJAF COc1ccc2c(c1CC=C(C)C)O[C@@H]1c3ccccc3OC[C@H]21 238773492 MKIHYOVWIQYBNY-DYESRHJHSA-N 322.404 4.814 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3ccc(F)c(F)c3[nH]2)cc1 586898009 DVZDBXMLFCXXQK-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Cc1ccc(-c2nc3ccc(F)c(Br)c3[nH]2)c(F)c1 587146349 JGDFRAHNBAMRCP-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF Cc1cc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc2cc1F 587250931 SQQCMHGTQFUTGU-UHFFFAOYSA-N 317.367 4.927 0 1 DJAF Cc1ccc(C)c(Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 587959802 WFNULSZXPCVCJX-UHFFFAOYSA-N 320.314 4.669 0 1 DJAF CN1Cc2ccccc2[C@H](c2ccccc2)N=C1c1ccccc1 13600211 WKEHLPNSFZPZMG-NRFANRHFSA-N 312.416 4.668 0 1 DJAF Clc1nc2ccccc2cc1[C@@H]1CC(c2ccccc2)=NO1 84688969 OBWDIGOSBVLZRZ-KRWDZBQOSA-N 308.768 4.754 0 1 DJAF CC(C)n1c2ccccc2c2cc[n+](Cc3ccccc3)cc21 96922758 AGFPVOGNMGXNML-UHFFFAOYSA-N 301.413 4.711 0 1 DJAF COc1ccc2cc([C@H]3[C@H]4CC[C@@H](C4)[C@@H]3CN(C)C)ccc2c1 100966478 GDIDBVDYSJUGMI-GIUOSPMZSA-N 309.453 4.540 0 1 DJAF CC(C)c1c(O)ccc2c1C=C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 146171744 UGFFVYQRVJCGSQ-AHRSYUTCSA-N 314.425 4.691 0 1 DJAF CCCCC[C@H]1C=C(/C=C2/N=C(c3ccc[nH]3)C=C2OC)N=C1C 238762196 HCOLPNRPCMFHOH-UZUMKDMXSA-N 323.440 4.787 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2cncc(Cl)c2[nH]1 586895943 CQPRGWUBFPLGMI-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Fc1cc(F)c2[nH]c(-c3cc(Cl)nc4ccccc34)nc2c1 587085149 MAKBQAGNBRQAPO-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF CC(C)(C)c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587174798 SPCWRJKJZHAWPG-KRWDZBQOSA-N 310.372 4.676 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC=C(c3ccccc3)CC1)O2 587403035 BWGMBJFITUDYKV-NRFANRHFSA-N 319.404 4.549 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1CCC(C)C)O2 587404987 IILOEKKWUGAMDD-LIRRHRJNSA-N 301.430 4.518 0 1 DJAF CCc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524203 LFJXLNBCWYTHNS-FQEVSTJZSA-N 306.405 4.834 0 1 DJAF Cc1ccc(C)c2[nH]c(COc3cccc(OCC(C)C)c3)nc12 587566067 SLOUHANWNCPXEO-UHFFFAOYSA-N 324.424 4.794 0 1 DJAF Cc1ccc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)(F)F)o1 587633762 LKZDPQXLWOHONA-UHFFFAOYSA-N 311.234 4.620 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(Cl)cc1 587870507 AXIBNNPIXGYXPD-UHFFFAOYSA-N 316.763 4.731 0 1 DJAF C/C(=C\c1nc2ccnc(Br)c2[nH]1)C1CCCCC1 587966745 GOTJYBAELCZDHI-MDZDMXLPSA-N 320.234 4.704 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@@](C)(O)C=C[C@H]1C(C)C 2356382001 JDHFPLQEBDVGBA-NLWGTHIKSA-N 320.473 4.574 0 1 DJAF O=[N+]([O-])c1ccc(C=Cc2cccc3ccccc23)c([N+](=O)[O-])c1 3844830 PIBSPTNFNZNNJZ-UHFFFAOYSA-N 320.304 4.827 0 1 DJAF biogenic CCOC(=O)c1c(N[C@@H](C)c2ccccc2)[nH]c2ccccc12 14978471 UIIASLWZKUKENL-ZDUSSCGKSA-N 308.381 4.518 0 1 DJAF COc1cc(/C=C/C=C/c2nc3cc(C)ccc3o2)ccc1O 27213383 SVPHIHNMQVQVDC-GGWOSOGESA-N 307.349 4.577 0 1 DJAF CN1CCC2(CC1)S[C@H](c1ccccc1F)c1ccccc12 27872417 XRRQNJICZITRDA-SFHVURJKSA-N 313.441 4.583 0 1 DJAF COc1ccc(/C=C\c2cc(OC)c3ccccc3c2)cc1O 28112436 AABRPNCJHJFCQI-FPLPWBNLSA-N 306.361 4.733 0 1 DJAF CCc1ccc(Oc2ccc(C)cc2Cl)c(CC(=O)O)c1 28766903 GOYKWRFMCKUQKR-UHFFFAOYSA-N 304.773 4.630 0 1 DJAF C[C@@H]1CCCN(Cc2coc(-c3cccc4ccccc34)n2)C1 72103260 TXWWQXTYWUCLHU-OAHLLOKOSA-N 306.409 4.727 0 1 DJAF O=C(O)c1[nH]c2ccc(Cl)cc2c1C1(c2cccs2)CC1 84709331 DVSQNODKOWGGQN-UHFFFAOYSA-N 317.797 4.661 0 1 DJAF Oc1ccc(-c2ccc(-c3ccc(O)c(F)c3)s2)cc1F 95592320 JVOGNNIIKIBHJB-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1cccc(F)c1 169299070 AGLAETCQUVLPGV-BNDYYXHWSA-N 322.379 4.526 0 1 DJAF CC(C)C[C@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586902006 VORIBZTYPSOBHC-KRWDZBQOSA-N 312.438 4.794 0 1 DJAF COc1ccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2c1 587174829 MCFXJRJKAKUQNM-UHFFFAOYSA-N 315.735 4.512 0 1 DJAF Cc1cc(Cl)cc2c1OCCc1c-2nc2cccc3c2c1CC3 587209560 REHLRBUDIUOVMM-UHFFFAOYSA-N 321.807 4.897 0 1 DJAF COCCc1[nH]c2ccc(F)c(Cl)c2c1-c1cccc(F)c1 587630029 DQRALTOYOMFGIP-UHFFFAOYSA-N 321.754 4.955 0 1 DJAF CCc1ncc([C@@H]2NCCc3cccc(-c4ccccc4)c32)s1 962661813 KQGWHNGVNQSZBU-FQEVSTJZSA-N 320.461 4.608 0 1 DJAF Fc1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1 1772613351 UKOKMFINTMYFHN-UHFFFAOYSA-N 323.396 4.814 0 1 DJAF CCCCC=C[C@H](CC)C[C@H]1C=C(CC)C(=CC(=O)OC)O1 2356394893 IPIVNSHNRDQYJQ-RDJZCZTQSA-N 306.446 4.941 0 1 DJAF CC=CCCC=Cc1c(O)cc(CC=C(C)C)c(O)c1C=O 2356443775 YMWWYKZCNJAKQU-UHFFFAOYSA-N 300.398 4.789 0 1 DJAF CC(C)=CCCC1=CC[C@@H](C(C)=CCCC(C)=CCO)OC1=O 2356594313 PSWJKRAGHBXOTJ-IBGZPJMESA-N 318.457 4.640 0 1 DJAF CC=Cc1cc(OC)c2oc(-c3ccc(OC)cc3O)cc2c1 2356717478 STKHKMCRWJDVGQ-UHFFFAOYSA-N 310.349 4.856 0 1 DJAF CC1=CCC[C@](C)(O)C=CC[C@@](C)(O)C=CC(C(C)C)=CC1 2356805467 ZTXQGMSYHMQGCF-VQTJNVASSA-N 304.474 4.704 0 1 DJAF Fc1ccc(Oc2ccc3c(-c4ccccc4F)noc3n2)cc1 205223635 XSBTTZHSTYHDJZ-UHFFFAOYSA-N 324.286 4.960 0 3 DJAF CNCC[C@H](Oc1ccc(F)c2sccc12)c1ccccc1 1913125 FWXAHOQYGHIPNV-INIZCTEOSA-N 315.413 4.770 0 1 DJAF CC(C)N(C)CCC1=C([C@H](C)c2ccccn2)c2ccccc2C1 13493483 KLYUNLYWGBECRC-QGZVFWFLSA-N 320.480 4.925 0 1 DJAF CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1 29125078 AIBJZSMLYKTKIK-UHFFFAOYSA-N 320.392 4.694 0 1 DJAF C[C@@H]1CCC2=C(C[C@H]3C[C@]2(C)C(=O)O3)[C@@]1(C)CCc1ccoc1 40933225 FDUDLSYSEPOLKN-VGJAGTOYSA-N 314.425 4.671 0 1 DJAF C/C=C(\C)C(=O)O[C@H]1CC[C@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C 238742849 JXWIRRRZGAWCPK-BABXGBPLSA-N 316.441 4.617 0 1 DJAF CC(C)=CCC/C(C)=C/COC(=O)/C=C/c1ccc(O)cc1 238745626 YFASDGOQOINOOM-USJAFLQSSA-N 300.398 4.641 0 1 DJAF C/C1=C\CCC/C=C\C=C(\C(C)C)[C@@H](O)[C@H](O)/C(C)=C/CC1 238758136 IZLIJFSEVVPVRI-WJXVCKGYSA-N 304.474 4.704 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H](CO)CC[C@H]21 238786620 POZZIGTZOIZXKN-FPPGBKCQSA-N 308.506 4.797 0 1 DJAF Cc1cc(Cl)cc2nc(CNc3ccccc3Cl)[nH]c12 587060240 HIUTZECQRSNGBK-UHFFFAOYSA-N 306.196 4.790 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587079778 GWEPCTZXIAAEFG-AWEZNQCLSA-N 319.191 4.854 0 1 DJAF c1cc2c3c(c4c(nc3c1)[C@H](N1CCCCCC1)CCC4)CC2 587212916 SJBHFKYLPGGDRR-LJQANCHMSA-N 306.453 4.587 0 1 DJAF CCOc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2N)cc1 587627187 PBJFXMKZFHMXHM-UHFFFAOYSA-N 300.789 4.778 0 1 DJAF CC/C(=C\c1nc2cc(OC)c(OC)cc2[nH]1)c1ccc(C)cc1 587966647 KDQMDXXCMIILCJ-GXDHUFHOSA-N 322.408 4.839 0 1 DJAF CCC(CC)[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962715045 SITGHGPXNUWXPH-KXBFYZLASA-N 321.505 4.841 0 1 DJAF Fc1ccc(-c2c(Cl)ncn2-c2ccc(Cl)cc2)cc1 1772577891 SCFAPOZCEREZTD-UHFFFAOYSA-N 307.155 4.985 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857572070 MNRHZPCIEGLWGK-HXIANDDZSA-N 314.469 4.724 0 1 DJAF C[C@H]1CCC[C@@H](C)N1CCOc1ccc(Cc2ccccc2)cc1 13805338 ZLTJCKKPCLOWLK-KDURUIRLSA-N 323.480 4.919 0 1 DJAF Cc1c(CCc2nc3ccccc3[nH]2)cccc1OCC(C)C 27434805 DNGHTKGXUFZDLW-UHFFFAOYSA-N 308.425 4.691 0 1 DJAF Clc1ccccc1[C@@H]1SC2(CCNCC2)c2ccccc21 27870722 INVZGQSAMGFZGO-QGZVFWFLSA-N 315.869 4.755 0 1 DJAF C/C1=C\CC/C(CO)=C/C[C@@H]2CC[C@](C)(O)[C@@H](CC1)C2(C)C 33835431 IUPASQALDUKIAM-ONQYJQKLSA-N 306.490 4.619 0 1 DJAF Fc1ccc(-c2[nH]cc(-c3ccncc3)c2-c2ccncc2)cc1 34041468 KITAXNMQJCAGSR-UHFFFAOYSA-N 315.351 4.945 0 1 DJAF CC/C(=C\CCc1ccc2c(c1)OCO2)CC[C@H]1CCCC1=O 34075029 COCMFEYBPXIASI-ZNZANGIRSA-N 314.425 4.834 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCC[C@H]23)cc1C(F)(F)F 95572589 KEABUZHEZUGZSM-GWCFXTLKSA-N 301.283 4.528 0 1 DJAF Fc1cccc(Cl)c1[C@@H]1C[C@@H]2Cc3cc(Cl)ccc3N1O2 96901105 UFGAHZPQWLLNRR-NHYWBVRUSA-N 324.182 4.940 0 1 DJAF Oc1ccc(-c2ccc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1 210484932 OYTWHNGVDJBJBY-UHFFFAOYSA-N 301.345 4.913 0 1 DJAF CC[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@@H]2c1ccoc1 253961448 YOTSGQVSOQZGGF-RSPOEFSDSA-N 321.420 4.582 0 1 DJAF COc1ccc2cc(C3=C(C)/C(=C/C(C)C)OC3=O)ccc2c1 1911575007 YERPRLJVLGTRDL-NVMNQCDNSA-N 308.377 4.719 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCC[C@@H](CO)CC[C@@H]12 2356406195 POZZIGTZOIZXKN-PNDFQMOFSA-N 308.506 4.797 0 1 DJAF CCOC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1 6403631 GNEQTRUQKYOUGA-UHFFFAOYSA-N 312.843 4.967 0 1 DJAF CCc1c(C)cc(O)c2c1C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 14446170 VAQGGHGGSBVPPR-OXQOHEQNSA-N 300.442 4.933 0 1 DJAF biogenic Cc1[nH]c(=O)n(C2CCCCC2)c1-c1ccc(CC(C)C)cc1 29128736 VJBMKYBWIKQRBQ-UHFFFAOYSA-N 312.457 4.856 0 1 DJAF COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1 103225110 GGLHWAFNWWVJAK-UHFFFAOYSA-N 300.361 4.906 0 1 DJAF Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CCC[C@@H]1C2 238782237 JRLAQPPIOLHSLM-FCZZECIWSA-N 304.430 4.827 0 1 DJAF CC(C)(C)c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2n1 587163013 ZDHCHFGAUVSZMK-KBPBESRZSA-N 309.388 4.666 0 1 DJAF COc1cccc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c12 587170671 DQYWPLYJFSCRMF-LLVKDONJSA-N 316.401 4.606 0 1 DJAF C[C@@H]1C[C@@H](C)CN([C@H]2CCCc3c2nc2cccc4c2c3CC4)C1 587212054 KMJBGWNPGSAIHB-SXGZJXTBSA-N 320.480 4.689 0 1 DJAF CC(C)(C)C(=O)Nc1ccc2c(-c3ccccc3)ccnc2c1O 1857576640 LGYGXRFUBXECRS-UHFFFAOYSA-N 320.392 4.592 0 1 DJAF CC/C=C\[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1 238787747 KQEJJCDYCOPPSL-MBNNMKODSA-N 306.446 4.941 0 1 DJAF Cc1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1Cl 586885705 NNKQTEHYRJGDPS-AUUYWEPGSA-N 308.812 4.896 0 1 DJAF CCc1cc(OCc2nc3cccc(C)c3[nH]2)ccc1Cl 587053006 YGKSOWSWSIEQPB-UHFFFAOYSA-N 300.789 4.666 0 1 DJAF COc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1Cl 587162355 WGIGPCSXLAIMDE-NWDGAFQWSA-N 316.763 4.635 0 1 DJAF CC1=C(C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C(C)(C)CCC1 587404253 CVMXCFDBZSCDIU-CQSZACIVSA-N 313.441 4.828 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1C(C)C)CC2=O 587478171 FEONLBAOPBPOKC-OXJNMPFZSA-N 316.441 4.895 0 1 DJAF C[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587506208 RBACIMYDECQKPE-FQEVSTJZSA-N 310.368 4.585 0 1 DJAF c1ccc(C2(c3ccccc3)CC[C@H]([C@H]3CCCCN3)C2)cc1 13453652 HEBSPEQPBSFXJV-GHTZIAJQSA-N 305.465 4.915 0 1 DJAF CN(C)CCCCOc1ccccc1/C=C/c1ccccc1F 27726032 OGPHNBSIGDLHNK-BUHFOSPRSA-N 313.416 4.717 0 1 DJAF Cc1nc2ccccc2n1-c1csc(Nc2ccccc2)n1 35049914 XONKZZPYSOUXFY-UHFFFAOYSA-N 306.394 4.534 0 1 DJAF COc1ccc2c(c1)C[C@H](C)C(c1cncc3ccccc13)=C2 40975287 QCSKVMGDCMKCLG-AWEZNQCLSA-N 301.389 4.976 0 1 DJAF c1ccc2c(c1)Cn1c(cc3ccccc31)C(N1CCCCC1)=N2 53147227 KCOVGUBIMWYTQM-UHFFFAOYSA-N 315.420 4.567 0 1 DJAF COc1ccc(-c2[nH]c(=S)[nH]c2-c2ccc(F)cc2)cc1 95563269 JZJFDAHXCVYYQW-UHFFFAOYSA-N 300.358 4.554 0 1 DJAF C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 95919074 FLGAFUAMEXILLB-SSKYDLQKSA-N 302.458 4.730 0 1 DJAF biogenic,in-vitro C[C@H]1N(CCc2ccccc2)[C@H]2CCC[C@@]1(c1cccc(O)c1)C2 101256228 SKGYWJSZDKRVJZ-PIPMEXSNSA-N 321.464 4.519 0 1 DJAF Cc1c(-c2ccccc2Br)oc2ccccc2c1=O 103213195 AJFNIITWNXVUAT-UHFFFAOYSA-N 315.166 4.531 0 1 DJAF C/C1=C\C=C(\C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1 169298467 PSZUHEPXMXTNIL-XEIFQPANSA-N 316.441 4.680 0 1 DJAF CSc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586887902 JPVHKJKVLCABDA-KXBFYZLASA-N 306.434 4.656 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586905943 GWDQPSAZBRGZJP-GZTJUZNOSA-N 318.376 4.529 0 1 DJAF Cc1ncsc1-c1c[nH]cc1-c1nc2cccc(Cl)c2[nH]1 587027789 KASSRJJBSAQKQA-UHFFFAOYSA-N 314.801 4.643 0 1 DJAF COCc1nc2cccc3c2c(c1C(C)C)-c1ccccc1C3=O 587106187 IWHFDBSTYXVMAZ-UHFFFAOYSA-N 317.388 4.716 0 1 DJAF Cc1cc(Br)c2[nH]c(C3(F)CCCCC3)nc2c1 587131460 JDRRCCNSYZNSNU-UHFFFAOYSA-N 311.198 4.763 0 1 DJAF FC(F)(F)Oc1ccc2nc(C3(F)CCCCC3)[nH]c2c1 587131901 FPUAUGCLMIHUHQ-UHFFFAOYSA-N 302.271 4.590 0 1 DJAF COc1ccccc1CC(=O)c1coc2ccc(Cl)cc12 587276183 MSODMRVFWRUWQW-UHFFFAOYSA-N 300.741 4.520 0 1 DJAF COC[C@@]1(O)C2(CCCC2)[C@H]2CC[C@@]1(C)[C@@]2(C)C1CCCCC1 2356354280 XMUPDNDAPQJFTD-IWFBPKFRSA-N 320.517 4.941 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 4475326 AURFZBICLPNKBZ-YAOKXXDHSA-N 318.501 4.595 0 1 DJAF COC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2O)cc1 13603830 TZJXEJDCWDKAIX-UHFFFAOYSA-N 304.345 4.513 0 1 DJAF CCC(=O)c1cnc2c(O)cccc2c1Nc1ccccc1C 13742221 UWAKOEGNCWOGOU-UHFFFAOYSA-N 306.365 4.585 0 1 DJAF CCCSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C)CN1C 13826360 LZEYRHGOJCJFBD-SUYBPPKGSA-N 314.498 4.650 0 1 DJAF CC(=O)[C@@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 27316839 SMHQTBXJLXZKNT-NJCPFYPZSA-N 314.469 4.724 0 1 DJAF COc1ccc2c(c1)[C@H](c1ccc(C)cc1)[C@@H]1CCCN(C)[C@H]21 27518170 MOGWQMLFHYNUGV-CEWLAPEOSA-N 307.437 4.532 0 1 DJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C[C@H]2CC[C@@H]1C2 28235718 KTRICHQSRWYOKO-RTDCNQCHSA-N 300.442 4.991 0 1 DJAF c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1 28757470 FLOGGLNEVIZOPS-UHFFFAOYSA-N 304.437 4.563 0 1 DJAF c1ccc(CNCCCCCCCCNCc2ccccc2)cc1 33645285 FDPLDLXEFMATMN-UHFFFAOYSA-N 324.512 4.907 0 1 DJAF CC[C@@H](c1ccc(O)c(OC)c1)c1cccc(C(C)C)c1O 72120148 UXIFHVIQBKXZQU-AWEZNQCLSA-N 300.398 4.772 0 1 DJAF Cc1ccc(C)c2[nH]c(Cn3ccc4ccc(Cl)cc43)nc12 587079754 GLZUEUKGOJEDLD-UHFFFAOYSA-N 309.800 4.836 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1F 587152955 TXPRAJUPGSNMNM-QWRGUYRKSA-N 304.727 4.766 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@H]3C1CC1 587207530 MRNDVDDSQOPWIL-ZDUSSCGKSA-N 311.384 4.886 0 1 DJAF Cc1cc(Cl)cc2c(-c3ccc(F)cc3)c(C(=O)O)[nH]c12 587624977 XTNZOBFXKOWOSK-UHFFFAOYSA-N 303.720 4.634 0 1 DJAF COc1ccc2cc([C@@H](C)c3nc4c(C)nccc4[nH]3)ccc2c1 587934695 MOWRITMHDUFEBK-GFCCVEGCSA-N 317.392 4.580 0 1 DJAF Clc1cc(Br)c2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1 587966447 GBDUDHPXCMVHDE-QXFUBDJGSA-N 323.621 4.658 0 1 DJAF CC(C)(C)C[C@@]1(C2CC2)c2c(F)cccc2C[C@H]2CCCN21 963095102 CHIDZKPLORQWDE-OXQOHEQNSA-N 301.449 4.888 0 1 DJAF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C 2356429507 XGKGQFWDBLFNSJ-YSIASYRMSA-N 320.473 4.713 0 1 DJAF COC(=O)c1ccc(OCC=C(C)CCC=C(C)C)c(OC)c1 2356505112 RWYSVFRYSPTDBE-UHFFFAOYSA-N 318.413 4.553 0 1 DJAF COc1ccccc1Cc1c(C(C)(C)C)nc2ccc(C)cn12 72137910 YIHMOTALUHRXJT-UHFFFAOYSA-N 308.425 4.540 0 3 DJAF Cc1ccc2nc(-c3ccccc3)c(Cc3ccsc3)n2c1 95566606 ILFGTCBUOPNNCQ-UHFFFAOYSA-N 304.418 4.962 0 3 DJAF c1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)cc1 4265399 SCCBABNBFARERN-UHFFFAOYSA-N 301.349 4.502 0 1 DJAF CC(C)(C)c1cc(C(=O)c2ccccc2)cc2c1OCC2(C)C 13779206 YFUHWDPSKXJUAK-UHFFFAOYSA-N 308.421 4.885 0 1 DJAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4Cc5occc5C[C@@]43C)[C@@H]1CC[C@@H]2O 27424284 UUIOUWUAYNUKCZ-IQDVQEQVSA-N 314.469 4.598 0 1 DJAF C=C(c1ccccc1O[C@H](CC)c1ccccc1)n1ccnc1 28765297 DOROWNLDXLQFDB-LJQANCHMSA-N 304.393 4.932 0 1 DJAF CCC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O 58587166 PAGQSDHGDOCJEH-XCRSBDITSA-N 314.469 4.635 0 1 DJAF CN[C@H](C)c1ccccc1C(F)(F)C(F)(F)c1ccccc1 60222800 WKEAIPHTQIYVTD-GFCCVEGCSA-N 311.322 4.851 0 1 DJAF c1ccc(-c2cccc3[nH]c(-c4ccc5nc[nH]c5c4)nc23)cc1 66066631 VWBDVDRQKORPTQ-UHFFFAOYSA-N 310.360 4.773 0 1 DJAF Oc1ccc([C@H]2Nc3ccccc3-n3c2cc2ccccc23)cc1 71341949 HISRZDJMVBUMMM-OAQYLSRUSA-N 312.372 4.851 0 1 DJAF COc1cc(-c2ccc(N3CCCC3)cc2)nc2ccccc12 82154242 OZJJVRXMHHYVHU-UHFFFAOYSA-N 304.393 4.511 0 1 DJAF Cc1ccc(C2=Cc3n[nH]c(O)c3[C@H](c3ccc(C)cc3)C2)cc1 103182709 RRDDWFQJMNWVQI-SFHVURJKSA-N 316.404 4.808 0 1 DJAF Cc1ccccc1-c1cccc([C@@H](CC(=O)O)c2nccs2)c1 220886441 VDNVCUAXJCDOEY-QGZVFWFLSA-N 323.417 4.725 0 1 DJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(Cl)c(F)cc3[nH]2)cc1 586894013 XKPPXQANGZLPNZ-HWPZZCPQSA-N 318.779 4.501 0 1 DJAF FC(F)(F)[C@@](F)(Cl)c1nc2cc3ccccc3cc2[nH]1 587090596 SJCNOYFMUUUBAD-GFCCVEGCSA-N 302.658 4.640 0 1 DJAF Cc1ccc([C@H]2CCC[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587405108 JKZDCFBKABZMOQ-UTKZUKDTSA-N 321.420 4.557 0 1 DJAF COCCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587630991 TVZIGVCPJOUYHS-UHFFFAOYSA-N 321.754 4.955 0 1 DJAF COc1ccccc1-c1ccc(-c2nc3cc(O)ccc3[nH]2)cc1 587932334 NRTDPIAIZJACLS-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF COc1cc(OC)c2[nH]c(/C=C(\C)CCC=C(C)C)nc2c1 587969478 XWWKGUUNKFUDQI-UKTHLTGXSA-N 300.402 4.730 0 1 DJAF CCCn1ncc2c1-c1c(Cl)sc(Cl)c1CCC2 13537805 AUVDDIGUWXARSE-UHFFFAOYSA-N 301.242 4.817 0 1 DJAF CNCC[C@@H](Oc1cccc2ccccc12)c1ccc(C)cc1 13588076 BBPHSCYBCPQBRH-HXUWFJFHSA-N 305.421 4.878 0 1 DJAF CO[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 13756291 BBWNGNWLDMFXAW-SWXUPSNXSA-N 302.458 4.533 0 1 DJAF C[C@H]1CCC[C@@H](C)N1CCc1cccc([C@H](O)c2ccccc2)c1 39297351 OJYOGMQSURVNAJ-KGVIQGDOSA-N 323.480 4.574 0 1 DJAF CCCCn1cc(C(=O)Cc2ccccc2)c2cccc(O)c21 96905997 CITMZJKSLVAPBM-UHFFFAOYSA-N 307.393 4.572 0 1 DJAF Brc1cccc2nc(/C=C/c3ccsc3)[nH]c12 587026033 QUPVOYXMYPSFET-SNAWJCMRSA-N 305.200 4.557 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cnc4ccccc4c3[nH]2)c1F 587149743 AOXHHLKOAVGGHO-CHWSQXEVSA-N 321.330 4.660 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1C[C@H]3CC[C@@H]1C3)CC2=O 587491751 YUTVVPRYMUHJBQ-YNRUKEMPSA-N 314.425 4.505 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1ccc(F)cc1 587630046 FCHQLRUQHFAGPG-UHFFFAOYSA-N 305.711 4.639 0 1 DJAF C[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3C4=C(CC[C@H]32)[C@@](C)(CO)CC4)CC1=O 2356873929 YKELUTWGCGLPTM-UTAXKZHSSA-N 316.485 4.517 0 1 DJAF CCCc1cc(-c2noc3cc(O)ccc23)c(CCC)cc1O 13583565 DCCRIEGRCJIZOG-UHFFFAOYSA-N 311.381 4.811 0 1 DJAF Nc1sc2c(c1C(=O)c1ccc(-c3ccccc3)cc1)CCC2 19776224 ULVNQPQEQWFJDV-UHFFFAOYSA-N 319.429 4.717 0 1 DJAF CC(C)C(=O)[C@@H]1[C@@H](c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C 29324048 CPCMLFACLZPVQB-DOIPELPJSA-N 321.464 4.631 0 1 DJAF CCC[C@]1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21 35995183 ZEBPOFKSMDBBIP-HNNXBMFYSA-N 312.196 4.543 0 1 DJAF CC(C)CCCN1CCC[C@@H](Nc2cccc3cnccc23)C1 53294040 DKNGAAJGNHSWTH-GOSISDBHSA-N 311.473 4.547 0 1 DJAF Cn1ccc2c(-c3ccc(CO)cc3)cc3c(c21)[C@@H]1CC[C@@H]3C1 102865603 QIERDOBOSKGCNP-HZPDHXFCSA-N 303.405 4.702 0 1 DJAF C[C@H]1[C@H]2Cc3ccccc3[C@@]1(C)C[C@@H](CCc1ccccc1)N2C 169312534 AZVXVOCZMFYIKN-ZECSIRQKSA-N 319.492 4.842 0 1 DJAF C[C@@H]1CCC[C@@]23CCN(C=C4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 195050013 VBZDZWBYKYVNKN-NSEXGNSCSA-N 323.480 4.764 0 1 DJAF CC(C)=CC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C 238777381 VJFSJIVJRPXIHG-NUOCWCKFSA-N 320.473 4.574 0 1 DJAF Cc1cc(C)c2[nH]c(-c3csc(-c4ccc(C)o4)n3)nc2c1 587015813 BULZYXSSSUVCBH-UHFFFAOYSA-N 309.394 4.872 0 1 DJAF CSc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1 587085082 YEYBQUVETGDCHT-UHFFFAOYSA-N 310.209 4.654 0 1 DJAF C[C@@]1(Cc2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587508000 XAFRPBFQTKKKPQ-OAQYLSRUSA-N 324.395 4.671 0 1 DJAF Oc1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587956156 WAHFJUFCUCVBBP-SFHVURJKSA-N 314.388 4.643 0 1 DJAF Cc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1 653887613 WKGHKPMWSPQDRA-UHFFFAOYSA-N 321.420 4.994 0 1 DJAF OC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 1857586724 RQJVVUJXAVAAAZ-IBGZPJMESA-N 313.400 4.959 0 1 DJAF Nc1ccc2[nH]c3nccc(NCc4cccc(Cl)c4)c3c2c1 1857755222 KFUNCPOHWSAVSQ-UHFFFAOYSA-N 322.799 4.564 0 1 DJAF C[C@@H]1C[C@H](C(=O)Nc2nc3ccc(F)cc3s2)CC(C)(C)C1 1857774572 WSJVSSXUMVRWEQ-MNOVXSKESA-N 320.433 4.836 0 1 DJAF COc1ccccc1[C@](C)(O)/C=C/[C@@H]1C(C)=CCCC1(C)C 49049792 VEOKWXLIWMWFHD-UVZFVIRBSA-N 300.442 4.841 0 1 DJAF CCCN(CCc1ccc(C)cc1)[C@@H]1CCc2c(O)cccc2C1 49802318 OGGBZQYMCSUKHZ-HXUWFJFHSA-N 323.480 4.513 0 1 DJAF C[C@@]1(c2ccccc2)CCN(c2cccc(Cl)c2)C(=O)O1 72116816 DBQPIDKKFFBXHS-KRWDZBQOSA-N 301.773 4.602 0 1 DJAF COc1cc2c(cc1[C@@H](C)NCc1ccccc1)C=CC(C)(C)O2 96932045 YYHBOUVNIMWRMK-OAHLLOKOSA-N 323.436 4.730 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@@H]1CC=C[C@H]41)-c1ccccc1C2=O 587101306 RZLCRWQFUIKYOO-GXTWGEPZSA-N 309.368 4.895 0 1 DJAF Cc1ccc(/C=C\c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1F 587146278 HESZFIMZEQBMAM-PLNGDYQASA-N 322.170 4.883 0 1 DJAF Cc1cc(F)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc2c1 587151125 GNEARNFUDSNTPI-MNOVXSKESA-N 302.299 4.560 0 1 DJAF CCc1ccc(C(=O)CCc2nc3ccc(C)c(C)c3[nH]2)cc1 587956428 BJNHIGPMYJKCLK-UHFFFAOYSA-N 306.409 4.558 0 1 DJAF CCc1ccc(C(=O)CCc2nc3c(C)ccc(C)c3[nH]2)cc1 587957349 XXDRAVZSCIEUHG-UHFFFAOYSA-N 306.409 4.558 0 1 DJAF CCCCC[C@@]1(c2ccco2)NCCc2c1sc(C)c2C 963031011 SLUWOQQWLATPGQ-SFHVURJKSA-N 303.471 4.928 0 1 DJAF c1ccc2c(c1)c1ccccc1n2CCCCCn1ccnc1 1857555871 KEVOMTISNYEPLR-UHFFFAOYSA-N 303.409 4.862 0 1 DJAF CCCc1c(-c2cccc(F)c2)ncn1Cc1ccccc1OC 95564926 IZIPKPLJJKWXRU-UHFFFAOYSA-N 324.399 4.699 0 3 DJAF CC(C)c1cc2c(cc1O)[C@@]1(CO)CCCC(C)(C)[C@H]1CC2 13302370 NKGGFTFDYGTUSL-QUCCMNQESA-N 302.458 4.518 0 1 DJAF biogenic C[C@]12CCCC[C@H]1C[C@@](O)(C#Cc1ccccc1Cl)CC2 16918309 LTOVIKQQHXWDIZ-QXAKKESOSA-N 302.845 4.803 0 1 DJAF biogenic CC1=C2CC/C(C)=C/CC[C@@H](C)C(=O)CC/C(C)=C/[C@@H]2OC1=O 40938534 HKOGWSMBRHOKTR-YBVXKZFYSA-N 316.441 4.680 0 1 DJAF c1ccc(CCc2nc3ccccc3n2C2CCCCC2)nc1 53314540 VPRSJDGILVALMT-UHFFFAOYSA-N 305.425 4.722 0 1 DJAF CCC(=N)NCCCCCCCCCCCCNC(=N)CC 64548660 NBTYUYFZJPWCHX-UHFFFAOYSA-N 310.530 4.841 0 1 DJAF C[C@@H]1C[C@@H]2OC(=O)C3=CCC[C@H]([C@@]1(C)CCc1ccoc1)[C@]32C 85693046 LFEINUNSYODISY-KWLVRGKZSA-N 314.425 4.526 0 1 DJAF C[C@@H](c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CNCC3 143463206 XZWMHXRPBLZTMG-LBPRGKRZSA-N 311.812 4.884 0 1 DJAF O=C(O)c1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587026784 ILBXOCXAQIVNAL-UHFFFAOYSA-N 320.373 4.657 0 1 DJAF Fc1c(Br)ccc2nc(C3(F)CCCCC3)[nH]c12 587132474 QSPZNKIMFKPZIP-UHFFFAOYSA-N 315.161 4.593 0 1 DJAF Cc1cc(F)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc2c1 587151127 GNEARNFUDSNTPI-QWRGUYRKSA-N 302.299 4.560 0 1 DJAF CC[C@H]1C(=O)C[C@@H]2CCN(CC3CCCCC3)[C@@H]3CCC[C@H]1[C@@H]23 1772649603 GJWDCQITFZWROL-HMPZBHLVSA-N 317.517 4.673 0 1 DJAF CN(C)CCc1c[nH]c2ccc(-c3ccc(Cl)s3)cc12 22994 GDFBAJHUEIJZGR-UHFFFAOYSA-N 304.846 4.654 0 1 DJAF CC1(C)OC(=S)Nc2ccc(-c3cccc(Cl)c3)cc21 26406 XCHOFVZQFUVVEB-UHFFFAOYSA-N 303.814 4.969 0 1 DJAF CC1=Nc2ccccc2/C1=C\c1nc(-c2ccccc2)oc1O 8680908 PLQXOJCBVIRMCS-PTNGSMBKSA-N 302.333 4.694 0 1 DJAF Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1 12353813 ASQNWMRHCDGUAB-UHFFFAOYSA-N 314.384 4.807 0 1 DJAF CC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(F)c3)cc21 13488849 KTBKDGMHHINKLK-UHFFFAOYSA-N 305.349 4.594 0 1 DJAF CC/C=C/C/C=C\C/C=C\C/C=C\C[C@@]1(OC)C=CC(=O)O1 14440630 BFLDYOKWEGYFDC-OQZVXLIISA-N 302.414 4.637 0 1 DJAF C=COC(=O)OCCCOc1ccc(Oc2ccccc2)cc1 26380690 UJTNAQXUONVFIA-UHFFFAOYSA-N 314.337 4.545 0 1 DJAF CN(C)CC[C@H]1CCc2cccc3c4c(n1c23)CCCCCC4 28095579 PJLCOSBYHGYLIC-QGZVFWFLSA-N 310.485 4.739 0 1 DJAF Clc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1 66259090 LCFFJZSDTSAMQD-UHFFFAOYSA-N 322.839 4.503 0 1 DJAF CC[C@H](C)Nc1cc(Oc2ccc(OC)c3ccccc23)ncn1 82067579 ZUIXNFLMSYJLMB-ZDUSSCGKSA-N 323.396 4.641 0 1 DJAF CC1=C[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C\C(=O)O 238759647 SDNCUWYLZFLTRE-GXKRJDOPSA-N 320.473 4.567 0 1 DJAF Cc1ccc(C)c2[nH]c(C[C@H](N)c3cccc4ccccc34)nc12 587258544 MVMOIISLKCVFBQ-SFHVURJKSA-N 315.420 4.575 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)C[C@@H]1C 587482323 NJZPVQKXQXLYRS-HXPMCKFVSA-N 302.414 4.505 0 1 DJAF Cc1cc(Cl)cc2c(C(=O)OC(C)C)c(C(F)(F)F)[nH]c12 587624290 JYZPLBKFISACFJ-UHFFFAOYSA-N 319.710 4.714 0 1 DJAF CC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587631237 YHQUVLAXVAJYJF-UHFFFAOYSA-N 305.711 4.969 0 1 DJAF COc1c(-c2ccc(Cl)cc2)oc2ccc(Cl)cc2c1=O 5607483 CUZNJFMEMMCSQI-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 32090320 NFWKVWVWBFBAOV-HOJAQTOUSA-N 300.442 4.905 0 1 DJAF Clc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1Cl 71928201 PLDOBWLHNYZTII-MRXNPFEDSA-N 317.219 4.710 0 1 DJAF CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 238757352 LGOBAIBEBCMDCC-WJCADGGCSA-N 320.473 4.855 0 1 DJAF CC(C)N1C(=O)c2ccc(-c3cc(-c4ccc(F)cc4)no3)cc21 299859836 YUFSZMHTHVUNOU-UHFFFAOYSA-N 322.339 4.516 0 1 DJAF CC(C)Oc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586885777 WJUZQDONRXVFTH-XASIKMQRSA-N 310.441 4.818 0 1 DJAF CC(C)(C)c1cccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587090485 RECVETOSQVZUKD-LBPRGKRZSA-N 308.706 4.784 0 1 DJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587521997 DZHFCIBINVDJGX-FQEVSTJZSA-N 306.405 4.889 0 1 DJAF CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C1 2356317380 LLYZBWQKINZAKR-PMVIMZBYSA-N 320.517 4.531 0 1 DJAF CC1=C[C@H](O)CC(C)=CC[C@H]2CC[C@](C)(O)[C@@H](CC1)C2(C)C 2356524325 ZFZJGHUIXOHECQ-DMUMMCEESA-N 306.490 4.617 0 1 DJAF CC[C@]1(C=C(C)C=Cc2ccccc2)OC(=O)[C@H](C)[C@@H]2[C@@H](C)[C@H]21 2356753936 QMYSZGIYXFGVDV-PNLWMVSSSA-N 310.437 4.870 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cc(O)cc4[C@H]3CC[C@]12C 2356790039 FAPSSVCVOXAHBA-GBMAXXPESA-N 312.453 4.762 0 1 DJAF CCCc1c(-c2ccccc2F)ncn1Cc1ccccc1OC 95565997 CROMSZOSXBQGEA-UHFFFAOYSA-N 324.399 4.699 0 3 DJAF CCc1noc(CC)c1CCCCCCOc1ccc(O)cc1 27861598 ZLFNWKSXFDVSSX-UHFFFAOYSA-N 317.429 4.687 0 1 DJAF Cc1c2c(nc3ccc(Cl)cc13)C[C@@H](C(F)(F)F)CC2=O 40834389 DLXOXRQUGXEDEN-MRVPVSSYSA-N 313.706 4.504 0 1 DJAF COc1ccc2[nH]c(-c3cc(-c4cccc(F)c4)no3)cc2c1 95560865 VZECXRQGJVNKSX-UHFFFAOYSA-N 308.312 4.638 0 1 DJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@H](O)C[C@H]21 169347042 AAIHVZNCFQTVCA-JYJNAYRXSA-N 318.457 4.541 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1C/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)/C=C/1C 238785409 DKQIFANEGGFWQF-YWOWCHBYSA-N 320.473 4.574 0 1 DJAF CC(C)c1cc(-c2nc3cc(F)cnc3[nH]2)c(O)c(C(C)C)c1 586896415 LDGATHPQFWNFQJ-UHFFFAOYSA-N 313.376 4.716 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2ccnc(Cl)c2[nH]1 586963067 JLZFNXBBZCFZCX-SNVBAGLBSA-N 303.818 4.606 0 1 DJAF CCCCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990392 DBAWVLYRGRDJTE-UHFFFAOYSA-N 317.388 4.803 0 1 DJAF Cc1cc(Cl)ccc1OCCCc1nc2ccc(F)cc2[nH]1 587066148 KGQCNVJYVGQBIM-UHFFFAOYSA-N 318.779 4.675 0 1 DJAF Cc1cccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c12 587242807 SMCDLSMXMFDGDH-UHFFFAOYSA-N 315.376 4.988 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1C1CCCCC1)O2 587389058 DZGULGZLSITLOS-IBGZPJMESA-N 324.424 4.590 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(CC)cc1)CC2=O 587479215 CDPWXPODFJBKKW-NRFANRHFSA-N 324.420 4.788 0 1 DJAF O=C1C[C@H](c2cscc2Cl)Oc2c1ccc1c2CCCC1 587535111 IIIVDKZGULEJEG-MRXNPFEDSA-N 318.825 4.987 0 1 DJAF COc1ccc2c3ccnc(C)c3n(Cc3ccccc3F)c2c1 1857559267 OQZJOHJAMSUJDV-UHFFFAOYSA-N 320.367 4.694 0 1 DJAF O=c1c(O)c(-c2csc3ccccc23)oc2cc(F)ccc12 1857578851 RGSVCANMSAJMJQ-UHFFFAOYSA-N 312.321 4.519 0 1 DJAF CC(C)CSc1nnc2scc(-c3ccc(Cl)cc3)n12 1857613857 HGLBUQRDKXVNAB-UHFFFAOYSA-N 323.874 4.859 0 1 DJAF CCC=CCCCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O 2356664812 JMRZWEJGSYZVKI-SJLPKXTDSA-N 308.462 4.696 0 1 DJAF CC1=C2C(=O)OC[C@]2(C)[C@@H]2C[C@H]3CC[C@H](C)[C@@]2(CC1)C3(C)C 2356808142 YMLJOCZBFICBMJ-YRYMLKIGSA-N 302.458 4.738 0 1 DJAF C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CCc1ccccc12 5276724 WZTOFZUQULCBTG-JQVVWYNYSA-N 320.432 4.916 0 3 DJAF in-vitro Cc1occc1C(=O)Nc1ccc(Cl)c(COC(C)(C)C)c1 6520535 IRWWPMAJFGDAIF-UHFFFAOYSA-N 321.804 4.809 0 1 DJAF CC1(C)C=Cc2c(ccc(-c3cc4ccc(O)cc4o3)c2O)O1 15262054 AOVQEAUIBICOLQ-UHFFFAOYSA-N 308.333 4.695 0 1 DJAF endogenous,in-man Cc1ccc(-c2cc3ccccc3nc2SCCN(C)C)cc1 26377521 JRTOLDFHNMOLDW-UHFFFAOYSA-N 322.477 4.864 0 1 DJAF CCn1c(-c2ccc(OC)cc2)nc2c3ccccc3ccc21 27708770 GBPQOHZXLUVEBS-UHFFFAOYSA-N 302.377 4.885 0 1 DJAF COc1ccc2c(c1)O[C@@H](c1cccc(CC=C(C)C)c1)CC2=O 28653805 VKPMSWMZYVKLMW-HXUWFJFHSA-N 322.404 4.910 0 1 DJAF CN(C)CCS[C@@H]1Cc2ccccc2Sc2ccccc21 39291688 YVPBDQXCDLDRKA-GOSISDBHSA-N 315.507 4.730 0 1 DJAF CCC[C@]1(CC(=O)O)CCCc2c1[nH]c1ccc(Cl)cc21 40565049 ZEEOITWZGLZPFQ-QGZVFWFLSA-N 305.805 4.670 0 1 DJAF Fc1cccc(CNc2ncnc3ccc(-c4ccco4)cc23)c1 45245715 HEVDIYKMXIBEAW-UHFFFAOYSA-N 319.339 4.641 0 1 DJAF Clc1ccc(Oc2ncccc2C2CCNCC2)c(Cl)c1 45355996 AMNKPXBJLVWEJK-UHFFFAOYSA-N 323.223 4.648 0 1 DJAF CCO[P@]1(=O)OC(C2CC2)=C(Cl)c2ccc(Cl)cc21 49784219 ONRDQWHAQYOZKI-IBGZPJMESA-N 319.124 4.543 0 1 DJAF Clc1ccc(Oc2ccc(OC[C@@H]3CCCCN3)cc2)cc1 49785826 VDDNNPXCPZYIDH-HNNXBMFYSA-N 317.816 4.653 0 1 DJAF C/C(=C\CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O)C(=O)O 238766689 NNFYFCOVUAFSET-XHUBZYRLSA-N 322.489 4.791 0 1 DJAF CCCC1(c2nc3cc(C)cc(Br)c3[nH]2)CCC1 586877456 AFTUUATWXVKMIH-UHFFFAOYSA-N 307.235 4.856 0 1 DJAF Clc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c(Cl)n1 586882745 AUZLULHMDDXTBW-UASCKYALSA-N 322.239 4.733 0 1 DJAF Clc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1 587037729 XRHIWDOLNXBDEA-CYBMUJFWSA-N 306.843 4.657 0 1 DJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587502549 FHMUEPLOYDLYPG-IBGZPJMESA-N 310.368 4.719 0 1 DJAF CC(C)n1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587515643 NDCMTZIMZBSYNU-IBGZPJMESA-N 309.409 4.654 0 1 DJAF CC[C@]1(c2nccs2)NCCc2cc(-c3ccccc3)ccc21 962665330 HQEIITGZGZWWLC-FQEVSTJZSA-N 320.461 4.609 0 1 DJAF C[C@@]1(c2cc3ccccc3o2)c2c(F)cccc2C[C@H]2CCCN21 963117818 ZAOSFHOWGKMZDO-IIBYNOLFSA-N 321.395 4.856 0 1 DJAF CCCCC[C@@H]1C=C(C=C2N=C(c3ccc[nH]3)C=C2OC)N=C1C 2356664753 HCOLPNRPCMFHOH-OAHLLOKOSA-N 323.440 4.787 0 1 DJAF C=C[C@](C)(O)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 14486324 OZZHGCYPWHSLKA-XIHRTOKZSA-N 320.473 4.567 0 1 DJAF biogenic CN1CCC2(CC1)S[C@@H](c1ccccc1F)c1ccccc12 27872410 XRRQNJICZITRDA-GOSISDBHSA-N 313.441 4.583 0 1 DJAF COc1ccc2c(CCCCCCCCCCO)c[nH]c2c1 28639051 PNRISDFGXJGKKV-UHFFFAOYSA-N 303.446 4.832 0 1 DJAF C[C@@H]1CCCN1[C@H]1C[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1 116382282 DQUUMUHVZGIZNI-NPFVIJTESA-N 316.448 4.956 0 1 DJAF C[C@H](CCCO)CC[C@H]1[C@@H](C)CC[C@@H]2C(CO)=CCC[C@@]21C 238752150 UTMJCFBLVAUJHQ-MEBIHWHUSA-N 308.506 4.556 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cc(F)c(F)cc2[nH]1 587156613 XQAKXJQZPTVWFN-AWEZNQCLSA-N 306.287 4.510 0 1 DJAF COC(=O)Nc1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1 587244285 ZVOQJGMEAFFJHM-UHFFFAOYSA-N 323.396 4.706 0 1 DJAF Fc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1 653813429 UBDKXYXWPOXSIL-UHFFFAOYSA-N 311.444 4.713 0 1 DJAF Fc1ccc(CCc2nc3ncc(-c4cccs4)cc3o2)cc1 1857556846 IWLXNCNSSDWGBD-UHFFFAOYSA-N 324.380 4.876 0 1 DJAF C=CC(C)=CC[C@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@H]2CC[C@@]1(C)O 2356489384 VYYQHKVFFRYRIH-CZKCSJLSSA-N 320.473 4.567 0 1 DJAF Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1cccs1 12353789 OUBBDRUPHRMAJH-IBGZPJMESA-N 307.418 4.606 0 1 DJAF Oc1ccc2cc(-c3cc(F)c(O)c(F)c3)ccc2c1Cl 13645083 AHELSLCUIPWEII-UHFFFAOYSA-N 306.695 4.850 0 1 DJAF CCCCCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1 13814548 FDTJEWMQIHKRLH-UHFFFAOYSA-N 314.429 4.574 0 1 DJAF Fc1ccc(CCCN2CCC(c3ccc(F)cc3)CC2)cc1 27557086 YYEZLOQAKOUWBZ-UHFFFAOYSA-N 315.407 4.777 0 1 DJAF c1ccc(Oc2ccc3c(c2)CCNC[C@@H]3c2ccccc2)cc1 28654144 PKNCMMDAIUKDNY-JOCHJYFZSA-N 315.416 4.757 0 1 DJAF CN(C)CCCCOc1ccc(Cl)cc1Cc1ccccc1 29245794 XYLAKVBCBSEZPJ-UHFFFAOYSA-N 317.860 4.651 0 1 DJAF CO[C@@H](c1cc(C)no1)c1ccccc1COc1ccccc1C 103183726 VMKLADICGJRSHS-HXUWFJFHSA-N 323.392 4.606 0 1 DJAF CC/C=C/C/C=C\C/C=C/C/C=C\C[C@@]1(OC)C=CC(=O)O1 169369772 BFLDYOKWEGYFDC-RGNYYWJRSA-N 302.414 4.637 0 1 DJAF C[C@H](CCO)CC[C@]1(C)C2=CCC[C@@](C)(C(=O)O)[C@H]2CC[C@H]1C 238744174 CIAUAOBUBMGUPE-KZXACLCXSA-N 322.489 4.649 0 1 DJAF Clc1ccc([C@@H](CC2CNC2)Oc2ccccc2)cc1Cl 299837799 KYHMFLOOKCBLDX-QGZVFWFLSA-N 322.235 4.723 0 1 DJAF Cc1ccc(SCc2nc3cc(C)cc(F)c3[nH]2)c(C)c1 586963941 RRQLMYYZFKDISL-UHFFFAOYSA-N 300.402 4.920 0 1 DJAF Fc1cc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2cc1F 587110029 QJZVKDQFYFALBR-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF Cc1nn(-c2c(C)[nH]c3cc(Cl)c(F)cc23)c(C)c1Cl 587627736 BHBWKBBTCSDDHJ-UHFFFAOYSA-N 312.175 4.725 0 1 DJAF CCOC(=O)c1c(-c2ccc(F)c(C)c2)[nH]c2cc(F)ccc12 587634544 JILGSRRSWXHEEP-UHFFFAOYSA-N 315.319 4.598 0 1 DJAF Oc1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587960374 BHSMRNMWLSDBSN-UHFFFAOYSA-N 300.361 4.526 0 1 DJAF CCCC/C=C\c1nc2c(Cl)c(Br)cnc2[nH]1 587965092 GVENCPHULIZOOU-WAYWQWQTSA-N 314.614 4.577 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc3ccccc3[nH]2)N1 962955085 RRVULIPJSYOHPR-LHSJRXKWSA-N 315.420 4.663 0 1 DJAF Nc1ccc(-c2ccc3c(Nc4ccccc4)ccnc3c2)cn1 1772615632 PIEIIQVTHWHGLN-UHFFFAOYSA-N 312.376 4.623 0 1 DJAF CCC=CCCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356664810 JMRZWEJGSYZVKI-AEFFLSMTSA-N 308.462 4.696 0 1 DJAF C[C@@H]1CC[C@]2(O)[C@@H](CCCC2(C)C)[C@]1(C)Cc1ccc(O)cc1 2356808538 YXLXSLZZCNDAPX-OBUJGBQQSA-N 316.485 4.928 0 1 DJAF CC(C)c1cccc(-c2csc([C@@](C)(O)c3ccncc3)n2)c1 61906536 GGUMBQSDPHQAQV-IBGZPJMESA-N 324.449 4.584 0 3 DJAF C/C1=C\CC/C(C)=C/C=C(/C(C)C)[C@H](O)C[C@@](C)(O)/C=C/C1 13384491 CARDWPJQSUSFMN-JDXWEFSMSA-N 304.474 4.704 0 1 DJAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2c2cc(C(C)C)no2)N3C)cc1 26819446 NNUGMIGHMIYPID-GMLUQMLDSA-N 324.468 4.840 0 1 DJAF CCCNc1cc(-c2ccccc2)nc2cc(OC)cc(OC)c12 98085121 BJLGSPWOVYBXPO-UHFFFAOYSA-N 322.408 4.741 0 1 DJAF CC[C@H]1C[C@@H](C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21 100827383 PQVATNBHWHZLJI-BDAKNGLRSA-N 311.303 4.510 0 1 DJAF c1ccc(-c2ncc(-c3csc(-c4ccccc4)n3)cn2)cc1 118625130 VJTQPJUWDVQCMP-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF C=Cc1ccc(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)cc1 586880857 HRQZQCKSVHRZKC-UHFFFAOYSA-N 304.271 4.772 0 1 DJAF Cc1cc2nc(Cc3ccccc3C(F)(F)F)[nH]c2cc1F 587105840 AQVLBTPCMNCZFV-UHFFFAOYSA-N 308.278 4.620 0 1 DJAF Cc1c(F)ccc2nc(-c3cc(F)cc(Br)c3)[nH]c12 587161631 ZEWKKGUNXDBBJW-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3[nH]ccc3c1)CC2=O 587484751 NLKFQVHEDXGPAR-IBGZPJMESA-N 321.376 4.533 0 1 DJAF O=C1C[C@]2(CC[C@@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587522554 FQFUKHRUIDWXDR-KNQAVFIVSA-N 318.416 4.847 0 1 DJAF COc1ccc(C[C@@H](C)c2nc3ccc(C)c(C)c3[nH]2)cc1OC 587925592 FHLJBGIXEYSHID-CYBMUJFWSA-N 324.424 4.543 0 1 DJAF CC[C@H](C)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587955918 MBTACJFQYGWJGP-LURJTMIESA-N 321.140 4.858 0 1 DJAF Oc1cccc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587958695 GYWAJBRTGVEASS-UHFFFAOYSA-N 300.361 4.526 0 1 DJAF CC=CCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O 2356665957 HBLOFOWPCVDNCG-UHFFFAOYSA-N 302.414 4.708 0 1 DJAF CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C 2356760424 JBSVQUOGNMYMSF-OHZAXKLOSA-N 320.517 4.736 0 1 DJAF CCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 13561273 IVZPZKOGZSZGOD-UHFFFAOYSA-N 318.207 4.804 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1=O 15154488 CGAKBBMRMLAYMY-STGNWYMPSA-N 316.441 4.633 0 1 DJAF CN(C)C1CCC2(CC1)O[C@](C)(c1ccccc1)c1ccccc12 27710524 WOTDXRUCVSKHNX-NFOQDIRWSA-N 321.464 4.680 0 1 DJAF CC1(C)C[C@@](CC(=O)Nc2ccccc2)(c2ccccc2)CCO1 72110395 KDUPDSONXPVVEY-OAQYLSRUSA-N 323.436 4.542 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](O)c1ccoc1 85697394 DUMVREHZTJJZCX-WUOIFLIFSA-N 320.473 4.697 0 1 DJAF c1ccc(-c2nnc3n2-c2ccccc2Nc2ccccc2-3)cc1 96173951 CDNKZLQKFGQTPA-UHFFFAOYSA-N 310.360 4.658 0 1 DJAF Cc1cccc(-c2csc(N)c2C(=O)OCc2ccccc2)c1 96929346 OTHMVTWEAXYVAH-UHFFFAOYSA-N 323.417 4.663 0 1 DJAF CC(C)(C)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587059440 QDEANSRQTFIFTN-INIZCTEOSA-N 314.816 4.596 0 1 DJAF CC/C=C/CCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445189 IRAUWWODBOPQBY-XLYSIVADSA-N 314.425 4.728 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1ccc(C)cc1)CC2=O 587491320 WJAZYCUSSXXSFH-NRFANRHFSA-N 324.420 4.620 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3c(C)nccc3[nH]2)cc1 587565489 JXLRPVCLNCRCHO-UHFFFAOYSA-N 309.413 4.533 0 1 DJAF Cc1ccc(C(=O)c2c(C(F)F)[nH]c3cc(F)ccc23)s1 587633482 DHZXDRCPWAZYGN-UHFFFAOYSA-N 309.312 4.846 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCc1ccc(C)cc12 963241959 OYNWSRNSNSZGCV-HTAPYJJXSA-N 305.465 4.841 0 1 DJAF CCCO[C@@H]1CCCc2nc(Nc3ccc(C)cc3)sc21 1857653096 PFDAUCDRQFBFOU-OAHLLOKOSA-N 302.443 4.999 0 1 DJAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]12CCC(=CC(=O)O)O2 2356353190 JRTIPZZHBKLULA-SVYNMNNPSA-N 306.446 4.767 0 1 DJAF CC1=CC[C@@H]2[C@H](C=C(C(C)C)CC1)[C@@](C)(O)CCC[C@]2(C)O 2356627872 YZJPYTOQBAVAMU-FYQPLNBISA-N 306.490 4.617 0 1 DJAF Fc1cccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)c1 45368274 IPZZTTIZGDXZPY-LJQANCHMSA-N 315.351 4.884 0 1 DJAF C[C@@H](c1ccc(C=O)cc1)[C@H]1CC[C@@H](Cc2cccc(O)c2)C1 85547973 ZBYDMQGSEAHIOB-QSFXBCCZSA-N 308.421 4.967 0 1 DJAF biogenic,in-vitro C/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2/C=C(\C(C)C)CC1 238788118 KIEHDNJPINPWIM-SKGJXNRKSA-N 306.490 4.617 0 1 DJAF CC(C)=CCOc1ccccc1[C@H]1CC(=O)c2ccccc2O1 299865396 NQGFXGJNUFSCGE-HXUWFJFHSA-N 308.377 4.738 0 1 DJAF c1ccc2c(c1)CC[C@]21C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 586889946 OFAMYVNPSUYPLQ-AVRDEDQJSA-N 314.432 4.813 0 1 DJAF Oc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c(Cl)c1 587054200 MUWJDJXWMHWXRE-UHFFFAOYSA-N 313.571 4.896 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](CC1CCCCC1)CC2=O 587483495 QPMBZOXNNAFARA-AWEZNQCLSA-N 302.414 4.649 0 1 DJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587501180 ANSQVVFGQJTOMG-IBGZPJMESA-N 310.368 4.719 0 1 DJAF Oc1ccc([C@@H](CNC2CCCCC2)C2CCCCC2)cc1 27767775 VWUKBWRQRSHOKY-FQEVSTJZSA-N 301.474 4.978 0 1 DJAF CCCN(Cc1coc(-c2ccccc2Cl)n1)CC1CC1 72182775 PEUKXVFPKWZGIT-UHFFFAOYSA-N 304.821 4.617 0 1 DJAF CC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S 138910639 BDJMZPXZINZAPY-AWEZNQCLSA-N 314.841 4.709 0 1 DJAF CNCCOC1=Cc2ccccc2Sc2ccc(Cl)cc21 138954598 OVVBIIBBRZVPAL-UHFFFAOYSA-N 317.841 4.539 0 1 DJAF in-vitro CC1(C)CCC[C@]2(C)[C@@H]3CCC4=CC(=O)O[C@H]4[C@]3(C)CC[C@H]12 238735333 KCQNXASTIDSWCH-FXRFXEHHSA-N 302.458 4.881 0 1 DJAF Cc1ccc(CSCCc2nc3c(C)ccc(C)c3[nH]2)cc1 586971739 XHGJHNZKVBYSDI-UHFFFAOYSA-N 310.466 4.964 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(C)C)(C(C)(C)C)O2 587402737 HGUARZASGHMKQW-IBGZPJMESA-N 303.446 4.764 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)(C(C)(C)C)O2 587404290 WGZPAAAYOGFWHQ-NRFANRHFSA-N 323.436 4.570 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)cc1C)CC2=O 587483737 RVMZGAFWPWUTGT-LJQANCHMSA-N 310.393 4.668 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1CN(C)C(=O)OC(C)(C)C 587624531 LLVRTBMJYOWZIO-UHFFFAOYSA-N 322.836 4.805 0 1 DJAF O=C(c1c(-c2ccccc2)[nH]c2cccc(F)c12)C(F)(F)F 587633822 NHRHKZVEWWZOGX-UHFFFAOYSA-N 307.246 4.719 0 1 DJAF Cc1ccn(C[C@H](C)c2nc(-c3cccc(Cl)c3)cs2)n1 587921334 UQHAEBMGAUMFNE-NSHDSACASA-N 317.845 4.772 0 1 DJAF Cc1ccc([C@@H]2CCC[C@]23NCCc2cc(C)c(F)cc23)cc1 962143798 JFKIPUBBXUHWAZ-RXVVDRJESA-N 309.428 4.751 0 1 DJAF CC(=CCO)[C@@H]1C[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)O1 2356497761 YDGSWMWTXODLJD-TXTPUJOMSA-N 306.490 4.715 0 1 DJAF O=C(O)CCCCC=CCC=CCCCCCCCC(=O)O 2356787098 UANZCTRZDQLPDX-UHFFFAOYSA-N 310.434 4.949 0 1 DJAF CSc1cnc(C(=O)CCCCCCc2ccccc2)o1 36079965 SVCGANSSAAPGCJ-UHFFFAOYSA-N 303.427 4.772 0 1 DJAF COc1ccccc1-c1nc2ccccn2c1-c1ccccc1 42829332 AKVSJFKAFMOCKO-UHFFFAOYSA-N 300.361 4.677 0 1 DJAF C/C1=C/C[C@@H](C2=CC[C@H](C(C)(C)O)OC2)CC/C(C)=C/CC1 169356944 QYYYSRKHZDULBG-ZAVZCFOBSA-N 304.474 4.946 0 1 DJAF CO[C@@H]1O[C@H]2[C@@H]3C=C[C@@]4(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]1[C@@]234 238741286 VRHGLOKNIUIIDF-DVIQKHFDSA-N 316.485 4.959 0 1 DJAF Cc1ccc(-c2nc(-c3nc4c(C)nccc4[nH]3)c(C)s2)cc1 587013468 XLYSETGXIYTKEU-UHFFFAOYSA-N 320.421 4.674 0 1 DJAF CC(C)Oc1ccc2nc(CSCc3ccsc3)[nH]c2c1 587026542 VJQVKBJCISDUDD-UHFFFAOYSA-N 318.467 4.845 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1c(C)cccc1C)CC2=O 587479280 CWDHNXZFAZDPIP-NRFANRHFSA-N 324.420 4.842 0 1 DJAF C=Cc1c(CNC(=O)OCC)[nH]c2ccc([C@H](C)CC)cc12 587640982 CZOVKJGFGLZPTQ-GFCCVEGCSA-N 300.402 4.571 0 1 DJAF COc1ccc2c(c1)[C@H](C[C@@H](C)C(F)(F)F)N(C(C)C)CC2 962096847 ZYGOHIGKBBOAPM-WBMJQRKESA-N 315.379 4.591 0 1 DJAF CC[C@H](O)c1ccc(OCc2c(-c3ccccc3)noc2C)cc1 1857551073 VPLHKINVJVLJKG-IBGZPJMESA-N 323.392 4.672 0 1 DJAF O=C(O)c1ccc(-c2c[nH]c3ncccc23)cc1C1CCCC1 1857636769 QLMHELCDKYDUPA-UHFFFAOYSA-N 306.365 4.586 0 1 DJAF C[C@H]1C[C@H](C(=O)Nc2nc3c(F)cccc3s2)CC(C)(C)C1 1857655893 ZBJLZOPFSXBZQP-QWRGUYRKSA-N 320.433 4.836 0 1 DJAF Cc1cc(-c2cc(N)n(-c3ccccc3)n2)c(C)n1C1CCCC1 3211999 GVSOHQYIKHJYNR-UHFFFAOYSA-N 320.440 4.655 0 3 DJAF CONCC[C@H](C)CCCCCCCCCc1cccnc1 15266139 GVVDKXZZQLSDMG-GOSISDBHSA-N 306.494 4.922 0 1 DJAF biogenic C[C@H](Nc1ncc(-c2ccccc2)n1C)c1ccc(Cl)cc1 29328472 KKRADEMHUPRKQZ-ZDUSSCGKSA-N 311.816 4.914 0 1 DJAF O=C1Cc2ccccc2Oc2c(Nc3ccccc3)cccc21 49115486 WIKSZSHYZGQRAL-UHFFFAOYSA-N 301.345 4.961 0 1 DJAF CCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1 72112231 VAKYBFXUXOJYGX-UYRXBGFRSA-N 323.440 4.840 0 1 DJAF O=C(O)CCCCCC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1cccnc1 253706850 SMSRXWFVIGHRDT-BVYOLEPJSA-N 301.430 4.637 0 1 DJAF CCCCCc1cc2c(Cc3ccccc3)cccc2[nH]c1=N 473119908 NNRGQKSAVHMAKO-UHFFFAOYSA-N 304.437 4.971 0 1 DJAF c1ccc2cc3[nH]c(C[C@@H]4OCCc5ccsc54)nc3cc2c1 587034007 BHZAVDZYWOTPKV-KRWDZBQOSA-N 320.417 4.634 0 1 DJAF CCC[C@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3 587516593 YKKIXATXLBYQGL-OAQYLSRUSA-N 321.420 4.621 0 1 DJAF CCC[C@H](C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587818738 JBMACSOBZSJYQJ-YHAQOWFVSA-N 314.242 4.600 0 1 DJAF CC(C=CC1=C(C)C[C@@H](O)CC1(C)C)=CCCC(C)=CCO 2356786632 BAEQIASUBUPKFW-GOSISDBHSA-N 304.474 4.705 0 1 DJAF N=C(NCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 13487859 WBFUEKKZEAZFII-UHFFFAOYSA-N 313.615 4.762 0 1 DJAF CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1Cl 13587520 LQJYSINOXOGYBY-UHFFFAOYSA-N 317.860 4.628 0 1 DJAF c1ccc2c(C[C@@H]3NCCc4c3[nH]c3ccccc43)cccc2c1 26667981 DGANJOHHVPOURX-NRFANRHFSA-N 312.416 4.751 0 1 DJAF c1ccc(CCCN2[C@@H]3CC[C@@H]2c2c([nH]c4ccccc24)C3)cc1 100753565 YUKBVZQFSKIXRG-DYESRHJHSA-N 316.448 4.862 0 1 DJAF CCNC(=O)Nc1ccc(/C=C\c2cccc(Cl)c2)cc1 473098104 FIOCAEPFNUKFIP-SREVYHEPSA-N 300.789 4.652 0 1 DJAF FC(F)(F)c1ccccc1Cc1nc2cccc(Cl)c2[nH]1 587096424 BAMSAMXEXRLQOO-UHFFFAOYSA-N 310.706 4.826 0 1 DJAF Cc1cc(Cl)cc2c(C(=O)C(F)(F)F)c(C3CC3)[nH]c12 587623858 AICQTYQFFDJIQH-UHFFFAOYSA-N 301.695 4.752 0 1 DJAF COc1ccc(C[C@@H](C)c2nc3cc(C)cc(C)c3[nH]2)cc1OC 587926728 ODOBJCFHLBCIDW-CQSZACIVSA-N 324.424 4.543 0 1 DJAF CCC(CC)[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962715038 SITGHGPXNUWXPH-BEFAXECRSA-N 321.505 4.841 0 1 DJAF CC1=CCC[C@](C)(O)[C@H]2C[C@@H](C=C(C(C)C)CC1)[C@](C)(O)C2 2356420681 KCJQGLUFFPAFEG-FUMNGEBKSA-N 306.490 4.617 0 1 DJAF CC1=CCCC(C)=C[C@@H]2OCC(CO)=C2CCC(C)=CCC1 2356672286 DBNCAIQJJKDMHN-FQEVSTJZSA-N 302.458 4.867 0 1 DJAF CC[C@H]1C=Cc2c(cc3occ(-c4ccccc4)c(=O)c3c2C)O1 2356737388 ORHCWTOWFMVDRH-HNNXBMFYSA-N 318.372 4.953 0 1 DJAF CC1=CCC[C@@](C)(O)C=CC[C@](C)(O)C=CC(C(C)C)=CC1 2356805466 ZTXQGMSYHMQGCF-UXHICEINSA-N 304.474 4.704 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C=O)[C@H]1CC2 14410673 BYISLTMARMJFNI-AQNXPRMDSA-N 300.442 4.725 0 1 DJAF biogenic Cc1ccccc1[C@H](OC1C[C@@H]2CC[C@@H](C1)N2C)c1ccccc1 100379862 ZYPPUARTBAUFPJ-CNNODRBYSA-N 321.464 4.726 0 1 DJAF CC(C)c1ccc(C2=C[C@@H](c3cccs3)n3ncnc3N2)cc1 102402023 VCQXNUKLZQXHIN-INIZCTEOSA-N 322.437 4.519 0 1 DJAF Cc1cc(Cl)cc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587161406 NNZNIYQIVIBHCE-KBPBESRZSA-N 300.764 4.935 0 1 DJAF CCc1cc(O)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587534665 XCCDURPGADCGJH-HXUWFJFHSA-N 322.404 4.540 0 1 DJAF CCCCn1cc(CN2CCCCCC2)c2c(F)cccc21 1772633218 KRFAUNUOGRZUOP-UHFFFAOYSA-N 302.437 4.957 0 1 DJAF O=C1C[C@H](c2ccccc2)Cc2nc3ccc(Cl)cc3cc21 1911584752 OBMLBDQOOAJROV-CYBMUJFWSA-N 307.780 4.801 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@@]2(C)[C@H]1C 2356590380 LVKPPQBBMOFZSD-VZHLBOQGSA-N 316.441 4.617 0 1 DJAF C[C@@H]1CC[C@]2(O)[C@H](CCCC2(C)C)[C@@]1(C)Cc1ccc(O)cc1 2356808537 YXLXSLZZCNDAPX-NXXWWENFSA-N 316.485 4.928 0 1 DJAF Cc1noc(C)c1-c1ccc2ncnc(Nc3ccccc3)c2c1 4258384 NNUPKVVHXZMMGM-UHFFFAOYSA-N 316.364 4.645 0 1 DJAF CNCCCCNC1(c2cc3ccccc3s2)CCCCC1 13732147 UWZJSCZAWUPCMJ-UHFFFAOYSA-N 316.514 4.650 0 1 DJAF CCOc1c(-c2occ(C)c2CO)ccc2c(CC)cccc12 66103433 VJBSROKICJKISR-UHFFFAOYSA-N 310.393 4.862 0 1 DJAF CCOc1ccc(-c2nc(CN(C)c3ccc(C)cc3)co2)cc1 72101039 FSWIBPPPIVKEHX-UHFFFAOYSA-N 322.408 4.685 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2ccc(F)cc2F)n1 72103390 VYDNNKJIUBVZFM-GFCCVEGCSA-N 308.372 4.678 0 1 DJAF COc1ccc(-c2ccc(-c3ccc(O)cc3)cc2)cc1OC 96930198 NQHGOTWIPIKTNV-UHFFFAOYSA-N 306.361 4.743 0 1 DJAF CCC/C=C\CC/C=C/C=C/[C@@H]1CCC[C@H](CCCCO)N1 197960742 SWJAJYNVBOUDCL-MHLVABRASA-N 305.506 4.909 0 1 DJAF CC1=CC=C(C(C)(C)O)[C@H](O)CC(C)=CCCC(C)=CCC1 253798294 SAZDJCIBQKXMSM-LJQANCHMSA-N 304.474 4.848 0 1 DJAF OCCCCCCCCCCCc1nc2c(Cl)ccnc2[nH]1 586894502 IWULTHQBKMNEEN-UHFFFAOYSA-N 323.868 4.657 0 1 DJAF CCCCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992734 YSWHUSNBHPZLMN-UHFFFAOYSA-N 317.388 4.885 0 1 DJAF Cc1nc(COc2cccc(-c3nc4ccccc4[nH]3)c2)cs1 587020034 CSWVCCNKKRRURX-UHFFFAOYSA-N 321.405 4.574 0 1 DJAF Fc1cnc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc2c1 587053860 JANSWQXAHRDJOK-SNAWJCMRSA-N 308.143 4.574 0 1 DJAF Oc1nc(-c2ccc(Cl)cc2)ccc1-c1nc2ccccc2[nH]1 587076749 NBRKMJJFAAOGJS-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF FC(F)(F)[C@@](F)(Cl)c1nc2cc(Cl)cc(Cl)c2[nH]1 587090837 ZKFGXQCGCMUIBW-MRVPVSSYSA-N 321.488 4.793 0 1 DJAF Cc1cc(C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587527824 WSNPJNDPOCWWAA-FQEVSTJZSA-N 306.405 4.889 0 1 DJAF CC1(C)CCC(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)CC1 587962449 JJYRLDLLUMOVGU-UHFFFAOYSA-N 314.326 4.878 0 1 DJAF CCc1nc(NCc2ccccc2)c2c3c(sc2n1)CCCC3 1772625765 PUSHEUYAGCRYME-UHFFFAOYSA-N 323.465 4.745 0 1 DJAF Cc1ccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)O)cc1 13604782 RPLVLGDJXHJMFQ-FQEVSTJZSA-N 312.409 4.583 0 1 DJAF COc1cc2c(cc1C(C)C)CC[C@@H]1C(C)(C)CCC[C@]1(O)C2 14515177 VYTJHRLRPJAMJT-CTNGQTDRSA-N 316.485 4.865 0 1 DJAF biogenic Fc1ccc(C2=NO[C@@H]3CCCCC[C@H]23)cc1C(F)(F)F 95572590 KEABUZHEZUGZSM-GXFFZTMASA-N 301.283 4.528 0 1 DJAF Cc1ccccc1-c1ccc2cnc(NC(=O)C3CC3)cc2c1 144289607 LCOFIOXDEXSSPZ-UHFFFAOYSA-N 302.377 4.559 0 1 DJAF O=C(O)CCCCCCC[C@@H]1C[C@H]2[C@@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12 231930426 ZKKJRZDMLYQUNK-CMOVLFBTSA-N 302.458 4.586 0 1 DJAF in-vitro O=C(O)CCCCCCC[C@@H]1C[C@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12 257776086 ZKKJRZDMLYQUNK-IACJTMDQSA-N 302.458 4.586 0 1 DJAF in-vitro Cc1cc(Cl)cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586887018 RSKPDMBTQQFGCL-DNVCBOLYSA-N 308.812 4.896 0 1 DJAF O=C1CCC[C@@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)CC1 586888727 XQOOYFSAGWFVCF-CQSZACIVSA-N 320.392 4.972 0 1 DJAF Cc1cc(F)c2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc2c1 587085283 QNWAMQSCOMZIKV-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1[nH]ccc1CC3 587106027 KIEFNBOVMZQLKS-UHFFFAOYSA-N 322.367 4.540 0 1 DJAF O=C(Cc1ccc(F)cc1F)c1coc2ccc(Cl)cc12 587278394 LMAKUBNCAHGNIF-UHFFFAOYSA-N 306.695 4.790 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C)CC[C@H]1CC 587479287 HRUCYTPCTBRHQB-MNVSYLFESA-N 316.441 4.895 0 1 DJAF Cc1ccc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501441 BPDLZQJRVOLREB-LJQANCHMSA-N 310.368 4.719 0 1 DJAF Cc1cc(C)c2cc(C(=O)N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)[nH]c2c1 1772570863 MQOUFQZNTIOYMJ-YALNPMBYSA-N 324.468 4.585 0 1 DJAF O=C(O)/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1 1857638085 LALSQKFPBIDRFB-UYRXBGFRSA-N 320.413 4.786 0 1 DJAF c1ccc(CCc2ccccc2CSC2=NCCS2)cc1 1857651370 PUIFIZOGAQFGFD-UHFFFAOYSA-N 313.491 4.808 0 1 DJAF C[C@@]12CCC(=O)[C@]1(C)CC[C@H]1[C@H]2CC[C@@]2(C)CC(=O)CC[C@]12C 2356339962 CSZVYTXWPBAFKM-GLNRLIEQSA-N 316.485 4.948 0 1 DJAF COc1ccc2c(c1)CCc1[nH]c3ccccc3c1CCCC2 1630523 OOPFTNTUTIQZAX-UHFFFAOYSA-N 305.421 4.841 0 1 DJAF Cc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1 13455504 UJQXCFMWQIJGRX-UHFFFAOYSA-N 305.465 4.865 0 1 DJAF CCCN1C[C@H](C)C[C@@H]2c3cccc4[nH]c(SC)c(c34)C[C@H]21 28014630 LEUBLIXEYSVIRG-SUYBPPKGSA-N 314.498 4.650 0 1 DJAF C=C(c1ccccc1OCc1ccccc1Cl)n1ccnc1 28765789 NQMUHJQOYQAVOY-UHFFFAOYSA-N 310.784 4.635 0 1 DJAF Cc1cccc2cc(CNc3ccc(F)cc3)c(Cl)nc12 66079076 QBYFZZHYFMCUIB-UHFFFAOYSA-N 300.764 4.948 0 1 DJAF CCCCC[C@H](N=O)c1ccc(OCCCc2cnc[nH]2)cc1 169716516 BPMCQKYRBFYLDU-SFHVURJKSA-N 315.417 4.809 0 1 DJAF COc1cc2nc(-c3ccc(C4CCC4)cc3)[nH]c2cc1OC 586880653 OQIQXMJZJKCPCD-UHFFFAOYSA-N 308.381 4.515 0 1 DJAF CC[C@]1(C)C[C@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586893449 XUKDYUUYCYLKEC-MGPUTAFESA-N 304.393 4.698 0 1 DJAF CC[C@]1(C)C[C@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1 586893806 YUSZOLDDROLQFA-DAZKTRTLSA-N 315.161 4.507 0 1 DJAF CC[C@@H](C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991417 MFGNNRHIEAJUCK-LLVKDONJSA-N 303.361 4.665 0 1 DJAF COc1ccc(NC(C)(C)c2nc3cccc(Cl)c3[nH]2)cc1 587200997 DAQWBTWXUZHJRE-UHFFFAOYSA-N 315.804 4.572 0 1 DJAF C[C@H]1c2c(Cl)ccc(O)c2-c2nc3cccc4c3c(c21)CC4 587209249 LREXHIMFFPZDFF-SECBINFHSA-N 307.780 4.825 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)(C)C)(c1ccccc1)O2 587403499 NRYXRTRGJRUCMQ-NRFANRHFSA-N 323.436 4.874 0 1 DJAF CC[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587529597 AFELRSCZZJSNHW-LJQANCHMSA-N 312.434 4.898 0 1 DJAF Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587532308 PJBWKJWIFIARDO-IBGZPJMESA-N 312.434 4.816 0 1 DJAF Cc1cc(C)cc(OCc2nc3cccc(C(F)(F)F)c3[nH]2)c1 587564947 QVRUDVVDEQFOEN-UHFFFAOYSA-N 320.314 4.778 0 1 DJAF CC[C@H]1CCCCN1C(=O)c1c(C)[nH]c2ccc(F)c(Cl)c12 587632413 WZZLDXHOUVDACO-NSHDSACASA-N 322.811 4.674 0 1 DJAF COc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cc1C 587967942 QCJPQQKRWIIBRZ-UHFFFAOYSA-N 308.425 4.719 0 1 DJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1ccc2ncsc2c1 963099973 KDIKZBQTFLBNFC-DNVCBOLYSA-N 324.424 4.545 0 1 DJAF CCCC[C@]1(CCCCC(=O)O)NCCc2cccc(Cl)c21 963392288 ZHVJXZLLADKBOH-GOSISDBHSA-N 323.864 4.516 0 1 DJAF CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2)c1 1857771538 VKFJKKSXESRXRY-UHFFFAOYSA-N 303.361 4.530 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H](O)[C@H]1C(C)C 2356629047 PKQHNSVYCSSAAW-GUDVDZBRSA-N 320.473 4.574 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1C[C@H](O)[C@H](C)c2ccc(C(=O)O)cc21 2356859964 UACOSSPYOFGUGA-CSHUHZATSA-N 316.441 4.719 0 1 DJAF CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1 61949070 KEHHITQKYDEZMU-UHFFFAOYSA-N 309.413 4.628 0 3 DJAF C[C@@]1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O 1645433 SSDOAOBSEPIANH-IBGZPJMESA-N 305.402 4.681 0 1 DJAF Cc1[nH]c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2c1C 3815296 MQEHEANDFNFOSY-UHFFFAOYSA-N 307.184 4.625 0 1 DJAF FC(F)(F)c1ccc(-c2cc(NC3CCCC3)ncn2)cc1 82161978 GLPCESLUTYKMRG-UHFFFAOYSA-N 307.319 4.517 0 1 DJAF COc1cc(OC)c(/C=C/c2ccc(SC)cc2)c(OC)c1 84706335 DJYDKBJJZKBFLB-JXMROGBWSA-N 316.422 4.605 0 1 DJAF CC(=O)[C@H]1[C@@H](CC/C=C/Cc2ccccn2)C=C[C@H]2CCC[C@@H]21 140200242 USGQADYZRWUBHS-MXTRHRRASA-N 309.453 4.768 0 1 DJAF CC[C@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991854 QZAIAIXYRMFTIU-NSHDSACASA-N 315.372 4.592 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cnc4ccccc4c3[nH]2)c1 587160957 JDCZJQGYWQHMJW-GJZGRUSLSA-N 303.340 4.521 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)cs1)CC2=O 587495836 UUDRTOQFNAFUGI-GOSISDBHSA-N 316.422 4.595 0 1 DJAF Cc1cccc(OCc2nc3cccc(C(F)(F)F)c3[nH]2)c1C 587564801 YGFUYTVSOZXMEI-UHFFFAOYSA-N 320.314 4.778 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1-n1nc(C(F)(F)F)cc1C1CC1 587634440 YWLCHZQLYQNGKA-UHFFFAOYSA-N 323.293 4.697 0 1 DJAF CC[C@@]1(c2cccc(C)c2)c2cc(OC)ccc2CCN1C(C)C 962094818 XSEFVRFBGJRTLV-JOCHJYFZSA-N 323.480 4.924 0 1 DJAF Nc1cccc(-c2ccnc3[nH]nc(-c4cccc(Cl)c4)c23)c1 1857620045 BDFWPTKPJCKEDU-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF CC(C)(O)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 13302237 OVZJPSRACVBRNG-YLJYHZDGSA-N 300.442 4.584 0 1 DJAF biogenic CCCCCOc1ccc([C@H](CC(=O)O)c2ccccc2)cc1 14978818 CRZYIJHWMNLUAC-LJQANCHMSA-N 312.409 4.862 0 1 DJAF CN(C)CCCN1c2cc(Cl)ccc2Sc2ccsc21 26967002 RBJBZXWKABARSY-UHFFFAOYSA-N 324.902 4.956 0 1 DJAF CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)O)cc1O 28890596 YOFCMLZNZQKFPS-WSZGUFMCSA-N 316.397 4.562 0 1 DJAF CCCCCCOc1oc(C2=CCCN(C)C2)nc1[C@@H](C)CC 29413611 ORMJJRVBQZCEFV-HNNXBMFYSA-N 320.477 4.866 0 1 DJAF CC(C)CCc1cc(NCC(C)C)nc(SCC(C)C)n1 40422883 GBYADJUDDKDCTE-UHFFFAOYSA-N 309.523 4.881 0 1 DJAF CCCc1nccn1Cc1coc(-c2cccc3ccccc23)n1 72182657 FVWNPSABJLYFAO-UHFFFAOYSA-N 317.392 4.692 0 1 DJAF c1ccc2c(c1)C[C@H](c1nc3c(cnc4ccccc43)[nH]1)S2 328568121 OUNCPZMVWYJWCA-MRXNPFEDSA-N 303.390 4.501 0 1 DJAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(Cl)c(C)c3[nH]2)cc1 586891767 VOCDLTSNAVFXQP-GTNSWQLSSA-N 314.816 4.670 0 1 DJAF c1cc(CSCc2nc3ccc4c(c3[nH]2)CCCC4)cs1 587025806 OEMXRDVJICLUGR-UHFFFAOYSA-N 314.479 4.937 0 1 DJAF c1cc(-c2ccsc2)cc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587026606 GJCLGIPZTQAQGW-UHFFFAOYSA-N 316.389 4.835 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2cc(Cl)ncc2[nH]1 587170896 VMTXZNYLQUZVTK-SECBINFHSA-N 321.808 4.646 0 1 DJAF Cc1cc(Cl)cc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12 587174306 GZCBFHNCBFWCEJ-UHFFFAOYSA-N 313.763 4.736 0 1 DJAF CC[C@]1(c2cccc(Cl)c2)CC(=O)c2cc(C)cc(N)c2O1 587377966 LKITWCVRHNJHAN-GOSISDBHSA-N 315.800 4.501 0 1 DJAF Cc1cccc2c1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587527380 UQIFDMLJOBMMIK-QFIPXVFZSA-N 318.416 4.681 0 1 DJAF O=C1C[C@@](c2cccs2)(C2CC2)Oc2c1ccc1c2CCCC1 587529666 AQZRZBHOPMSOAG-FQEVSTJZSA-N 324.445 4.898 0 1 DJAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 587960774 BOUQHTSHMRYUSD-KGLIPLIRSA-N 320.392 4.513 0 1 DJAF CC/C(=C\c1nc2cccc(C(=O)O)c2[nH]1)c1ccc(C)cc1 587968416 SNCLNAJHJIAPSM-ACCUITESSA-N 306.365 4.520 0 1 DJAF CC1=C[C@H]2OCC(C)=C2CCC(C)=CCC[C@@](C)(O)C=CC1 2356797739 OJMUCDXLECGABI-WOJBJXKFSA-N 302.458 4.866 0 1 DJAF Cc1ccc(CN2CC[C@@](C)(Oc3cccc(Cl)c3)C2)cc1 61905155 CFAFHFCOSOKAPO-LJQANCHMSA-N 315.844 4.692 0 3 DJAF CC(C)c1cc2c(cc1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2 5761563 NKGGFTFDYGTUSL-ICSRJNTNSA-N 302.458 4.518 0 1 DJAF biogenic,in-vitro FC(F)(F)c1ccccc1[C@H]1c2ccccc2[C@H]2NCCC[C@H]21 5934896 JVJAODDHUIXLQJ-CGTJXYLNSA-N 317.354 4.892 0 1 DJAF O=C(O)c1cnc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1 35001692 VTJGWXNKANONHY-UHFFFAOYSA-N 320.392 4.976 0 1 DJAF CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C(CC)CC)cc1)N2 36270940 XRABBHXHIQAWAC-XODKDNOYSA-N 313.485 4.793 0 1 DJAF COc1ccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2c1 586898563 PCUMVNQXHGTRIL-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF Cc1onc(-c2ccccc2)c1-c1cc2c3c(cccc3n1)CC2 587211723 JXEBTCGXMDKGCZ-UHFFFAOYSA-N 312.372 4.964 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)CC1(CC(C)(C)CC(C)(C)C1)O2 587406031 DAJAJDZZBCOHKQ-UHFFFAOYSA-N 301.430 4.518 0 1 DJAF CN1C[C@H](c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@H]21 1857575779 FUBUNIOLVKUXOG-NJDAHSKKSA-N 307.437 4.668 0 1 DJAF O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1-c1ccc[nH]1 6718979 DAOXXVMQYTUSKV-UHFFFAOYSA-N 320.779 4.844 0 1 DJAF CN(C)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12 13758596 NMCPEHIGQKPKAK-UHFFFAOYSA-N 316.807 4.527 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 13783164 RJKFOVLPORLFTN-PZAQWVNCSA-N 314.469 4.724 0 1 DJAF CC[C@@H](c1ccc(-c2ccc(O)c(Cl)c2)cc1)n1ccnc1 42989302 IZQNXPIWJTTZEN-KRWDZBQOSA-N 312.800 4.909 0 1 DJAF COc1ccc(/C(=C(/C)C[C@H](C)C(=O)O)c2ccccc2)cc1 48307410 AMARXJFXWNSKRH-NOMGLIDZSA-N 310.393 4.628 0 1 DJAF Nc1ccc(-c2cc(-c3ccccc3-c3ccccc3)n[nH]2)cc1 49116441 XJUNAFNZGCTBEX-UHFFFAOYSA-N 311.388 4.993 0 1 DJAF Fc1ccc2nc(-c3ccccc3)[nH]c2c1CN1CCCCCC1 84604147 TYQALPRXQVNVCP-UHFFFAOYSA-N 323.415 4.745 0 1 DJAF Cc1cc2oc(-c3ccc(N4CCCC4)cc3)cc(=O)c2cc1C 102949772 IIEIEVRMIRMFFP-UHFFFAOYSA-N 319.404 4.677 0 1 DJAF C/C1=C\CC[C@](C)(O)[C@H]2CC[C@@](C)(O)[C@@H]2/C=C(/C(C)C)CC1 140430662 KIEHDNJPINPWIM-RGFGKLNNSA-N 306.490 4.617 0 1 DJAF C=C(c1cc(OC)c(OC)c(OC)c1)c1cc2ccccc2o1 199796115 FBSQZFWNQLFQKL-UHFFFAOYSA-N 310.349 4.520 0 1 DJAF COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(C)=O 238757311 QSMDMWYAHPQSAL-UKTHLTGXSA-N 318.413 4.544 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(C)C)C1)CC2=O 587482347 NVLMVSFKOIYDIZ-YJYMSZOUSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C1CCCCCC1)CC2=O 587486246 XGRGIPHHXXEJGR-GOSISDBHSA-N 302.414 4.649 0 1 DJAF C[C@@]1([C@@H]2C[C@H]3CC[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521342 BUYHLNYCFSFFNC-RDIVWBNJSA-N 310.437 4.726 0 1 DJAF COc1ccc(-c2nc(-c3ccc(SC)cc3)cs2)cn1 587924512 AYZLWDZULDBSKN-UHFFFAOYSA-N 314.435 4.603 0 1 DJAF CC(C)c1ccc(-c2ccc(NC3CCCC3)c(C(N)=O)c2)cc1 1857636305 OPYUVHYMBUUDDM-UHFFFAOYSA-N 322.452 4.930 0 1 DJAF Cc1ccc(C(=O)Nc2cc(O)cc(Cc3ccccc3)c2)cc1 1857648104 WYCUESRFTDCWAZ-UHFFFAOYSA-N 317.388 4.544 0 1 DJAF CC(C)=CCCC(C)=CCc1cc(C=CC(=O)O)ccc1O 2356400315 WRYBGDJPGIBASV-UHFFFAOYSA-N 300.398 4.725 0 1 DJAF COc1ccc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)cc1 13676209 ZCJYSKHDYKCJTO-PDGJWGCVSA-N 321.464 4.738 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H](C=O)C(C=O)=CC[C@@H]12 14558848 NPOWRDFGFIYMIY-YQXATGRUSA-N 302.458 4.579 0 1 DJAF biogenic COc1ccc2nc(/C=C\c3cccc4ccc(C)nc34)[nH]c2c1 51028152 XBQADRPMBCUTHH-FLIBITNWSA-N 315.376 4.599 0 1 DJAF Cc1cc2cc(NC(=O)/C=C/c3cccc(Cl)c3)ccc2[nH]1 64264747 WAAKRUBTMODUFK-VMPITWQZSA-N 310.784 4.782 0 1 DJAF CSCC(C)(C)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586968307 CBOVHQLYQDFQGH-UHFFFAOYSA-N 322.783 4.876 0 1 DJAF Fc1c(Br)ccc2nc(/C=C\c3ccsc3)[nH]c12 587025912 PFSXZPKDUGVMPJ-RJRFIUFISA-N 323.190 4.696 0 1 DJAF Cc1ccc2c3c(c4c(nc13)C(C)(C)CC4)-c1ccccc1C2=O 587101821 WHASGOMUEMDXOM-UHFFFAOYSA-N 313.400 4.978 0 1 DJAF CC(C)Oc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587160939 IPBRXYURUWFPDT-HZPDHXFCSA-N 310.372 4.760 0 1 DJAF CSCc1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587209707 SHTRCVYINUPODB-UHFFFAOYSA-N 305.402 4.618 0 1 DJAF Cc1ccc2c(ccc3nc(C[C@@H]4C[C@H]4c4ccccc4)[nH]c32)n1 587961037 PJTVPQDPHSXNMR-RDJZCZTQSA-N 313.404 4.766 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]21CCC[C@H](C(F)F)CC1 963096174 MJHOWPSXUQJPCF-IYJAJMOOSA-N 323.402 4.887 0 1 DJAF CC(C)C=Cc1c(O)ccc2c1O[C@@H](c1ccccc1)CC2=O 2356434674 AISOGEAVKZHKCU-LJQANCHMSA-N 308.377 4.768 0 1 DJAF Cc1nc(Nc2ccc(F)cc2F)c2c(C)c(C)sc2n1 215537 YSRNLHXZULYVLA-UHFFFAOYSA-N 305.353 4.638 0 1 DJAF Cc1ccn2c(NCc3ccco3)c(-c3ccccc3)nc2c1 4848438 DRJACFNPQVCNBN-UHFFFAOYSA-N 303.365 4.515 0 1 DJAF CSCC(C)(C)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586969086 NEBKHUHGRQRPQO-UHFFFAOYSA-N 320.405 4.815 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H]1C(C)C)CC2=O 587480366 JRALEDGXKIEHTG-BEFAXECRSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](CC)c1ccccc1)CC2=O 587490196 SBIWEIGGTNJZKJ-MGPUTAFESA-N 324.420 4.872 0 1 DJAF COc1cccc(C)c1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587787486 USOFVCDPZUAOOP-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF Clc1ccccc1-c1ccc2nnc(-c3ccccc3)n2c1 74387396 QQQDZPJAIFWHFZ-UHFFFAOYSA-N 305.768 4.717 0 3 DJAF CCC[C@H](/C=C/C(=O)OC(C)(C)C)Sc1ccc(OC)cc1 203472959 SIXDBPTWGZSWKI-RDRICISKSA-N 322.470 4.854 0 3 DJAF FC(F)(F)c1ccccc1-c1ncnn1-c1ccc(Cl)cc1 218577 GGMQWMVPXASGJK-UHFFFAOYSA-N 323.705 4.607 0 1 DJAF O=C(O)CCCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1 13822076 NRVPPQKYPDXKRA-QJFPRMTCSA-N 313.441 4.803 0 1 DJAF C=C(c1ccccc1O[C@@H](CC)c1ccccc1)n1ccnc1 28765299 DOROWNLDXLQFDB-IBGZPJMESA-N 304.393 4.932 0 1 DJAF C=C(c1ccccc1O[C@@H](C)c1ccc(OC)cc1)n1ccnc1 28765505 WECUDKAHIZNMMA-INIZCTEOSA-N 320.392 4.551 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)C[C@@H](O)[C@@H](C)[C@]2(C)CC[C@H](C)CC(=O)O 34658451 MZIKDNCGMYNPAC-XCCVAVIKSA-N 322.489 4.647 0 1 DJAF biogenic,in-vitro Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC1Cc2ccccc2C1 40829504 FEBFASOFTDUKII-OAQYLSRUSA-N 316.448 4.611 0 1 DJAF CC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 238751666 PRJRLXRFOBPMKG-MTMXWMHZSA-N 322.489 4.649 0 1 DJAF CC(C)(C)c1cccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c12 586879879 ODLJVDIWEPOVRW-VAWYXSNFSA-N 320.392 4.625 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@@H]3C1CC1 587207529 MRNDVDDSQOPWIL-CYBMUJFWSA-N 311.384 4.886 0 1 DJAF C[C@@H]1c2c(Cl)ccc(O)c2-c2nc3cccc4c3c(c21)CC4 587209250 LREXHIMFFPZDFF-VIFPVBQESA-N 307.780 4.825 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(C)cc1)CC2=O 587491301 WDHGMTOUZGICAT-NRFANRHFSA-N 324.420 4.924 0 1 DJAF CSc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530292 BVBMKJHGIJLKQO-LJQANCHMSA-N 324.445 4.994 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1ccc(F)cc1 587631038 VHBDGYRUGDBPOD-UHFFFAOYSA-N 305.711 4.639 0 1 DJAF COc1cccc(C)c1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587787560 XJUYVTLFYGHKKU-UHFFFAOYSA-N 307.180 4.854 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(F)cc(F)c2[nH]1 587951213 GACIWCVFKQRSDW-NVBFEUDRSA-N 308.372 4.888 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCCc1sccc12 963226880 IEKKIYSDAZAJQU-YWZLYKJASA-N 311.494 4.985 0 1 DJAF CC(=O)c1nc(Nc2cc(Cl)cc(Cl)c2)sc1C 1772576632 KKLILYRGBMIYJD-UHFFFAOYSA-N 301.198 4.705 0 1 DJAF CC[C@@H](N[C@H](C)c1ccc2nc(N)ccc2c1)c1cccc(F)c1 1772657537 YWEIGVZUODNNNR-FZKQIMNGSA-N 323.415 4.758 0 1 DJAF Oc1ccc(-c2ccc3c(-c4ccc(Cl)cc4)n[nH]c3n2)cc1 1857575769 XIWWTUGICZGQKO-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF CC1=CC[C@@H](C2=CC[C@@H](C(C)(C)O)OC2)CCC(C)=CCC1 2356557495 QYYYSRKHZDULBG-HKUYNNGSSA-N 304.474 4.946 0 1 DJAF CC(=CCO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@H]1C 2356727469 HSJZBWSHLZFUSH-RKOGWWSCSA-N 320.473 4.569 0 1 DJAF O=Cc1ccc([C@@H](C[N@]2CC23CCCCC3)C2CCCC2)cc1 2356751528 OUHQZQRGXVHIAA-RBBKRZOGSA-N 311.469 4.791 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(C)cc(O)c4[C@H]3CC[C@@]12C 2356827426 HQKHIGQZNRPEHK-GFZGVUQPSA-N 312.453 4.762 0 1 DJAF Cc1cc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2 217108 MSJOXTOGWIHXFV-GOSISDBHSA-N 321.811 4.959 0 1 DJAF C[C@H](CCc1ccccc1)NCc1coc(-c2cccs2)n1 72183911 VSYSTHZQDJSRRO-CQSZACIVSA-N 312.438 4.514 0 1 DJAF CC(C)n1ncc2c1-c1cc(Br)ccc1C(C)(C)C2 84620103 OVBNQIPBCYNFBZ-UHFFFAOYSA-N 319.246 4.727 0 1 DJAF CCn1cnc2c(Nc3ccc(C(C)C)cc3)nc(C(C)C)nc21 84704449 PCQNAPHOZRFBNP-UHFFFAOYSA-N 323.444 4.837 0 1 DJAF CC(C)=CCC/C(C)=C/COc1ccc(/C=C\C(=O)O)cc1 167235244 YVUIEZRRBFTENR-RPEIIFLXSA-N 300.398 4.856 0 1 DJAF C/C1=C/[C@H](O)C[C@](C)(O)/C=C\[C@@H](C(C)C)CC/C(C)=C/CC1 169300024 RIVKDDXPCFBMOV-MGVZDCCKSA-N 306.490 4.783 0 1 DJAF Fc1cccc2[nH]c(-c3ccc(-c4nccs4)s3)nc12 587023423 KQEKFEWNVDCRCF-UHFFFAOYSA-N 301.371 4.554 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(Cl)cnc2[nH]1 587067182 XDJPRJFONJGCLN-SECBINFHSA-N 322.195 4.713 0 1 DJAF CCc1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2c1 587109854 OLJGEOGALUYCJR-UHFFFAOYSA-N 308.278 4.950 0 1 DJAF CSc1ccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587148515 BGINIVJHAAGPJJ-VIFPVBQESA-N 320.364 4.703 0 1 DJAF c1cc2c3c(cc(-c4ccc(N5CCCCC5)cc4)nc3c1)CC2 587213330 VMDKVYMCRPPUAM-UHFFFAOYSA-N 314.432 4.991 0 1 DJAF O=C1C[C@]2(CCCc3ccccc32)Oc2c1ccc1c2CCCC1 587520948 BJGUMJLYQLCSQD-QFIPXVFZSA-N 318.416 4.762 0 1 DJAF CCCCCC=CC=CC=C[C@@H]1OC(=O)CCCC=CC[C@H]1O 2356391552 RZTWPOHZVRQFRZ-MOPGFXCFSA-N 318.457 4.638 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@@H](C)[C@@]2(C)CCC1=CCOC1 2356391969 KEKQJFWKKYNFAE-FPWFTKFVSA-N 318.457 4.587 0 1 DJAF CC1(C)C(=O)CC[C@]2(C)[C@H]3CC(=O)[C@@]4(C)C=C[C@@]3(CC[C@]12C)C4 2356536123 POJINKAODPGLPR-FVXHZLDESA-N 314.469 4.724 0 1 DJAF CCC=CCC=CCC=CCCCCCC[C@H](O)C(=O)OC 2356630163 DYFXKQIZAHPOSD-SFHVURJKSA-N 308.462 4.720 0 1 DJAF C[C@H]1CC[C@@H]2[C@H](C)CCC[C@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O 2356711937 GVJZRYNZGSNNGD-YYLJFWHLSA-N 302.414 4.736 0 1 DJAF c1csc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1 4266448 JQTNPGCWKXTRTO-UHFFFAOYSA-N 307.378 4.563 0 3 DJAF O[C@H](c1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)cs1 61928335 BGNHYLFRPRRYMJ-OAHLLOKOSA-N 319.788 4.684 0 3 DJAF Cc1cc(C)cc(COC[C@H](N)Cc2cccc3ccccc23)c1 26267314 WPIIEURLXPCWTN-OAQYLSRUSA-N 319.448 4.543 0 1 DJAF CC/C=C\[C@H](O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O 40165197 UDXLGBLAJBYLSZ-QMVXYPSGSA-N 318.457 4.964 0 1 DJAF endogenous,in-man CCCCC1=C(Cl)c2ccccc2[P@@](=O)(OCC)O1 49068142 BIMSLTRWZLKSCW-LJQANCHMSA-N 300.722 4.669 0 1 DJAF CC[C@@H](C(=O)Nc1ccccc1-n1cccc1)c1ccccc1 95552557 YMKSNPNHFDHINA-QGZVFWFLSA-N 304.393 4.610 0 1 DJAF Clc1cc(Cl)cc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1 95587791 MJNJOFYBUSUCSO-CXAGYDPISA-N 322.235 4.723 0 1 DJAF C/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@@H](O)/C(C)=C/CC1 140619687 VVZAWRAWPMNAAR-DKBGJDPMSA-N 306.490 4.617 0 1 DJAF CCCCCCn1c(Cc2cccc(Cl)c2)n[nH]c1=S 299822836 CELFESKDAXZKDL-UHFFFAOYSA-N 309.866 4.765 0 1 DJAF Cc1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2n1 587145684 NYEIUPMRMYJKSS-UHFFFAOYSA-N 317.367 4.663 0 1 DJAF COc1cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2cc1Cl 587168948 OMPMYAZDBUMGEO-VIFPVBQESA-N 320.751 4.504 0 1 DJAF Cc1cccc(OCC(=O)c2coc3ccc(Cl)cc23)c1 587275689 DRDWAYIRXJZXQY-UHFFFAOYSA-N 300.741 4.656 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(CC(C)C)c1)O2 587406778 UZEVZRLYRPMTSU-NRFANRHFSA-N 323.436 4.656 0 1 DJAF c1cc([C@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)cs1 1857560550 KANYIZHCPPRBJB-LMMKCTJWSA-N 311.450 4.871 0 1 DJAF CC(C)=CC(=O)NCC[C@@H](C)C=CC[C@H](C)C=CC=CCl 2356704248 MOHXYZAMHAZRDC-SJORKVTESA-N 309.881 4.986 0 1 DJAF CC(C)=CCCC(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@@H]2[C@H]1C)C(=O)O 2356787798 VSUMTMMRZTVYBL-OQIJWPOYSA-N 318.457 4.894 0 1 DJAF c1ccc(Oc2ccc3c(c2)[C@H](c2ccccc2)CNCC3)cc1 28654141 IRZNGDIALGXZRO-QFIPXVFZSA-N 315.416 4.757 0 1 DJAF c1ccc(CNc2nc3ccc(-c4ccncc4)cc3s2)cc1 63298333 NGDNKYRUKIPCLK-UHFFFAOYSA-N 317.417 4.970 0 1 DJAF CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@H](C)C[C@H](O)[C@@]12C 85670809 PLEOFMLHVUEEMZ-LGKHCZOZSA-N 302.458 4.982 0 1 DJAF COc1ccc2cc([C@@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@H]3C4)ccc2c1 100966463 GDIDBVDYSJUGMI-LMQGHGSNSA-N 309.453 4.540 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2cc(F)c(F)c(F)c2[nH]1 586962733 GZEGUZDPOUXTBW-SECBINFHSA-N 322.355 4.975 0 1 DJAF Cc1cnc2[nH]c([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2c1 587049465 LTSJRBPQVXICGX-UWVGGRQHSA-N 318.207 4.844 0 1 DJAF c1cc2c3c(cc(-c4ccc(N5CCCC5)cc4)nc3c1)CC2 587212898 SBSBDESNWRZDJW-UHFFFAOYSA-N 300.405 4.601 0 1 DJAF C[C@@H](CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)CC(=O)O 685935788 KHCCSRVJJDOANA-HRYJEPKJSA-N 324.505 4.871 0 1 DJAF biogenic,in-vitro CC1=CCCC(C)=C[C@@H](O)[C@H](C(C)(C)O)CCC(C)=CCC1 2356750760 BTNVLHKMJCRURY-RTBURBONSA-N 306.490 4.928 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC2 38781251 ODFCWXVQZAQDSO-WSTZPKSXSA-N 302.458 4.517 0 1 DJAF COc1cccc2cc(C(=O)c3ccc(C)cc3)c(=S)oc12 49807979 SFEAQZDBCMVSNG-UHFFFAOYSA-N 310.374 4.710 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)CCCc1cnn(-c2ccccc2)c1-3 73198983 AWOMRUAYGZNOAA-UHFFFAOYSA-N 313.404 4.818 0 1 DJAF COc1ccc(C(F)(F)F)cc1C(=O)[C@H]1CCc2ccccc21 87613260 HGPLUQVXNNJAAS-AWEZNQCLSA-N 320.310 4.627 0 1 DJAF CC[C@H]1C[C@@H](C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 100827400 OEPZGYKIBZAXIN-BDAKNGLRSA-N 311.303 4.510 0 1 DJAF CCCC/C=C/c1cc2ccccc2n1C(=O)CCCC(=O)O 103270888 KFAKVJYNJGOCJA-BJMVGYQFSA-N 313.397 4.740 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@H](C)CCO 137518678 HCTOMUIBAFXFSO-PIUDJOPYSA-N 308.506 4.555 0 1 DJAF c1ccc2c(NCC3CCCCC3)nc(N3CCCCC3)nc2c1 142036482 COIOJVSZCAGMFI-UHFFFAOYSA-N 324.472 4.612 0 1 DJAF CC(C)(C)c1cccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c12 586879877 ODLJVDIWEPOVRW-QXMHVHEDSA-N 320.392 4.625 0 1 DJAF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(C)c(C)cc3[nH]2)n1 587080382 PLTPHAILINZOIB-NSHDSACASA-N 302.809 4.668 0 1 DJAF CCCc1nc2cccc3c2c(c1CC)-c1ccccc1C3=O 587207752 UQDDQPXTAZEIGN-UHFFFAOYSA-N 301.389 4.961 0 1 DJAF CC/C=C/C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821560 VTDPCPMGYVBORM-YAUPHVJRSA-N 312.226 4.520 0 1 DJAF Cc1cc(C)n2c(NC3CCCC3)c(-c3ccc(F)cc3)nc2n1 95570805 YJQNPIUSHDWSQK-UHFFFAOYSA-N 324.403 4.507 0 3 DJAF CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)OC=O 14614511 LHNCQXBBPDDBCQ-XUVXKRRUSA-N 300.442 4.746 0 1 DJAF biogenic N=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1c1cccs1 40410858 WRBQHLURNAIPDE-GOSISDBHSA-N 317.417 4.730 0 1 DJAF CCCC[C@@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21 40937918 KXBPIZOYWOVUQA-INIZCTEOSA-N 304.393 4.810 0 1 DJAF COc1cc2c(cc1Cl)C(c1ccc3ccccc3c1)=NCC2 49052089 ZXKUMSSEASFKPO-UHFFFAOYSA-N 321.807 4.895 0 1 DJAF CCOc1cccc(-c2nc(CNc3ccccc3C)co2)c1 72185016 JTIKCVROCMHGDG-UHFFFAOYSA-N 308.381 4.661 0 1 DJAF Cc1ccccc1[C@H](OC1C[C@H]2CC[C@H](C1)N2C)c1ccccc1 100834289 ZYPPUARTBAUFPJ-WOIUINJBSA-N 321.464 4.726 0 1 DJAF CC(C)COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143346708 BNMNYKBGTZBAGW-KRWDZBQOSA-N 322.326 4.500 0 1 DJAF Fc1ccccc1CCc1nc2cc(Cl)cc(Cl)c2[nH]1 587149232 ITROHMGBBFUJFJ-UHFFFAOYSA-N 309.171 4.794 0 1 DJAF CC(C)Oc1ccc(Cc2cnc3cccc4c3c2CC4)cc1 587212199 PYCZCVFOOGAXEN-UHFFFAOYSA-N 303.405 4.711 0 1 DJAF C(=C\c1ccccc1)\COCc1nc2cc3ccccc3cc2[nH]1 587781882 YLXPDCCMQXANCA-TWGQIWQCSA-N 314.388 4.946 0 1 DJAF c1cc2c3c(cccc3c1)CN(CCc1c[nH]c3ccccc13)C2 1857656002 GRCGGPPCYZWUJQ-UHFFFAOYSA-N 312.416 4.879 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@@H](O)c1ccoc1 15167424 DUMVREHZTJJZCX-RISVGRPXSA-N 320.473 4.697 0 1 DJAF C[C@@H](O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 96095491 SQEKYOLLXDEHLF-BHWOPJCLSA-N 318.457 4.964 0 1 DJAF in-vitro CCOC(=O)c1ccc(OC[C@@H](CC)Cc2ccccc2)cc1 103180389 XNOWSKXVYKQLBU-INIZCTEOSA-N 312.409 4.511 0 1 DJAF Clc1ccc2c(-n3cc(C4CCCCC4)nn3)ccnc2c1 103269364 HJRWNCBTBMYERK-UHFFFAOYSA-N 312.804 4.517 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1 587067042 LAZDEMKXIGDXGN-UHFFFAOYSA-N 310.159 4.718 0 1 DJAF Fc1cc2[nH]c([C@@H]3Cc4cc(Cl)ccc4O3)nc2cc1Cl 587079279 BZGAONQXNLCGKT-AWEZNQCLSA-N 323.154 4.685 0 1 DJAF Fc1cc2[nH]c(C3(F)CCCCC3)nc2cc1Br 587132123 KLTOSWTYCFLXSQ-UHFFFAOYSA-N 315.161 4.593 0 1 DJAF COc1ccc(CCC(=O)c2coc3ccc(Cl)cc23)cc1 587276181 MSBMJQQDKOWSNJ-UHFFFAOYSA-N 314.768 4.910 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1c1ccccc1)O2 587408932 RIHOARIGHHJAAT-UWJYYQICSA-N 321.420 4.639 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccccc1C)CC2=O 587490744 UOCQVNGPKFSLOP-OAQYLSRUSA-N 324.420 4.924 0 1 DJAF COc1ccc(C(=O)OCC=C(C)CCC=C(C)C)cc1OC 2356553922 HYYHRWBSWNYLPZ-UHFFFAOYSA-N 318.413 4.553 0 1 DJAF CC1=CCC[C@@](C)(O)C=C[C@](O)(C(C)C)CCC(C)=CCC1 2356652721 NUOXLOLARGRCGE-UXHICEINSA-N 306.490 4.928 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@@H](O)C=C1C 2356687102 DKQIFANEGGFWQF-CEXWTWQISA-N 320.473 4.574 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 13302173 SSPROOYSWKLLIA-ABSDTBQOSA-N 302.458 4.517 0 1 DJAF biogenic C[C@H](Nc1cc(NCCc2ccccc2)ccn1)c1ccccc1 28367688 BPKDAINQAYPEGU-KRWDZBQOSA-N 317.436 4.909 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C 29342706 FAFCMRWYAIRVDU-NLKQXVMISA-N 316.485 4.515 0 1 DJAF O=C(c1ccc2ccccc2c1)C(F)(F)[C@H](O)C1CCCCC1 95608634 ONGPFBMCUXDJSU-QGZVFWFLSA-N 318.363 4.599 0 1 DJAF Fc1ccccc1C1=NCc2cccn2-c2ccc(Cl)cc21 169314478 YJDCINHBVVCPJN-UHFFFAOYSA-N 310.759 4.621 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C 2356412536 SLRZCXNZPMUKSC-XMTFNYHQSA-N 304.474 4.681 0 1 DJAF CC1=CCC[C@@](C)(O)[C@@H](O)CCC(C)=CC=C(C(C)C)CC1 2356805046 ZNZFXSOUYWCUBS-VQTJNVASSA-N 306.490 4.928 0 1 DJAF COc1ccc2c(Cc3ccccc3)ccc([C@@H](C)C(=O)O)c2c1 26652655 AMSIBZUFIGNFAF-CQSZACIVSA-N 320.388 4.627 0 1 DJAF CCCC[C@@H]1CN(C(c2ccccc2)c2ccccc2)CC[C@@H]1N 28821788 OJLIZWWFCLNTKT-RTWAWAEBSA-N 322.496 4.615 0 1 DJAF in-vivo Clc1cccc(-c2ccnn2Cc2ccccc2)c1Cl 28897845 JLXNQPOHHXWBCA-UHFFFAOYSA-N 303.192 4.905 0 1 DJAF C[C@H]1CCC[C@H](C)N1CCc1cccc([C@@H](O)c2ccccc2)c1 29411120 OJYOGMQSURVNAJ-SPEDKVCISA-N 323.480 4.574 0 1 DJAF Cn1ccc2c(-c3ccc(C(=O)O)cc3)cc3c(c21)[C@H]1CC[C@@H]3C1 72101987 VXQAMJKHQALOKE-CABCVRRESA-N 317.388 4.908 0 1 DJAF CC[C@@H]1CCCCN1c1[nH]c(C)nc2cc(-c3ccccc3)nc1-2 100867658 XVPHXXUIVDUAMH-MRXNPFEDSA-N 320.440 4.654 0 1 DJAF Cc1cccc(O[C@H](c2ccc(Cl)c(Cl)c2)C2CNC2)c1 150102718 RZFZHOLOKPTYMB-QGZVFWFLSA-N 322.235 4.641 0 1 DJAF Cc1ccc(-c2noc(-c3c(C)[nH]c4cccc(F)c34)n2)cc1 587637158 WQHJJYMPPBYSKU-UHFFFAOYSA-N 307.328 4.641 0 1 DJAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(SC)cc3[nH]1)CC2 587946927 NJTADBOCKCEHOB-ZDUSSCGKSA-N 324.449 4.566 0 1 DJAF CCCOc1ccc2c(c1)nc(-c1ccc(N)cc1)c1cccn12 653882385 RPOVCOJZGZZWBS-UHFFFAOYSA-N 317.392 4.526 0 1 DJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1ccc2ncsc2c1 963099965 KDIKZBQTFLBNFC-BEFAXECRSA-N 324.424 4.545 0 1 DJAF CC(C)c1c(O)ccc2c1C=C[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 2356757140 UGFFVYQRVJCGSQ-DBVUQKKJSA-N 314.425 4.691 0 1 DJAF Clc1cccc(Cl)c1[C@H]1SCc2nc3ncccc3n21 13222642 XVUUYRULOQPAAT-CQSZACIVSA-N 322.220 4.532 0 1 DJAF CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1c1cnc(N)s1 13588449 MKPFBKRAJGAZGU-VXGBXAGGSA-N 313.253 4.939 0 1 DJAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2n1 35001694 SSMYMKJQSZGGAY-UHFFFAOYSA-N 320.392 4.976 0 1 DJAF Fc1ccc2c(c1)CCN[C@H]2c1sc2ccccc2c1Cl 144707161 SCQDMGYRGILZOH-MRXNPFEDSA-N 317.816 4.929 0 1 DJAF O=C1CCc2cc(Nc3cccc(-c4ccccc4)c3)ccc2N1 169353105 USJYVFBYGJGWPM-UHFFFAOYSA-N 314.388 4.982 0 1 DJAF CO[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCCC=C12 253694292 BBWNGNWLDMFXAW-YNGBHSAQSA-N 302.458 4.533 0 1 DJAF Fc1cc2[nH]c(CCc3cc4ccccc4o3)nc2cc1Cl 586903364 JKSJLELLAKURLI-UHFFFAOYSA-N 314.747 4.887 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cccc(Cl)c4[nH]3)cs2)o1 587016375 KUHSBLQARJJKJM-UHFFFAOYSA-N 315.785 4.908 0 1 DJAF CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccccc3F)[C@H]12 653802183 GHRUKROMASDHJT-UDUZWTERSA-N 314.400 4.812 0 1 DJAF CC(C)(C)c1cccc(Nc2ncc(C(=O)c3ccccc3)[nH]2)c1 1857602138 YXCCPXJXKLDZPK-UHFFFAOYSA-N 319.408 4.682 0 1 DJAF CC(C=CC1=C(C)CCC(=O)C1(C)C)=CC=CC(C)=CC(=O)O 2356284994 YOFBBAJVETYSCH-UHFFFAOYSA-N 314.425 4.782 0 1 DJAF COc1cc(C=Cc2ccc(O)cc2)cc2c1C=CC(C)(C)O2 2356563468 FQMHTDGEFUNXNZ-UHFFFAOYSA-N 308.377 4.755 0 1 DJAF CC1=CCC[C@](C)(O)C=CC[C@](C)(O)C=C[C@H](C(C)C)CC1 2356725839 AOQMWFKDNPIGHO-AABGKKOBSA-N 306.490 4.783 0 1 DJAF C[C@H]1CN(C/C=C/c2ccccc2)CC[C@@]1(C)c1cccc(O)c1 13779625 SUIRCGLIUIROIR-SRHFXGPLSA-N 321.464 4.705 0 1 DJAF CCc1ccc(-c2nc(-c3nc4cccc(O)c4[nH]3)cs2)cc1 587016491 WVVSXUFHJIEWFV-UHFFFAOYSA-N 321.405 4.621 0 1 DJAF Cc1ccc2nc(-c3cc(F)c(C)cc3Br)[nH]c2c1 587137874 PQJPPSXHHLVXSR-UHFFFAOYSA-N 319.177 4.748 0 1 DJAF Cc1ccc(NC2(c3nc4cccc(F)c4[nH]3)CCCC2)cc1 587236710 GBNUUSCMLBGWFT-UHFFFAOYSA-N 309.388 4.892 0 1 DJAF CCCC[C@@H](CC)[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587489957 QBUQTOFSQCVUGU-FZKQIMNGSA-N 304.430 4.895 0 1 DJAF COc1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(OC)c1C 587786116 CMXNSCOHPUOJFA-UHFFFAOYSA-N 318.376 4.709 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C 2356601144 LDVYGJZVOMMAOC-ZTQAJYAQSA-N 314.425 4.537 0 1 DJAF C/C1=C\C[C@]2(O)CC[C@@](C)(O)[C@@H](CC/C(C)=C/CC1)C2(C)C 14695045 IFPFCKPDFVAGIT-GXYNNOHDSA-N 306.490 4.761 0 1 DJAF CCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 25993512 FEENBJDWEWNHEQ-UHFFFAOYSA-N 309.453 4.525 0 1 DJAF O=c1c2ccccc2c2c(n1Cc1ccccc1)-c1ccccc1C2 29129519 SFGYWWPMRWEKEV-UHFFFAOYSA-N 323.395 4.621 0 1 DJAF CCCCCNc1nc(SCCCCC)nc2ncccc12 72182070 CRXBNMKZNHAVMK-UHFFFAOYSA-N 318.490 4.909 0 1 DJAF NC[C@@H](OCc1ccc(-c2ccccc2)cc1)c1ccccc1 84703974 RDHGSZMIANFAQP-OAQYLSRUSA-N 303.405 4.570 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1=O 137455114 CGAKBBMRMLAYMY-YLJPROKFSA-N 316.441 4.633 0 1 DJAF CC1=CCC[C@@H]2[C@@]1(C(=O)O)CC[C@H](C)[C@@]2(C)CCC1=CCOC1 238741351 KEKQJFWKKYNFAE-GIPAHHNCSA-N 318.457 4.587 0 1 DJAF CCc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1O 473115511 TZMVLJJSOYGKAZ-UHFFFAOYSA-N 310.180 4.514 0 1 DJAF C=Cc1ccc(-c2nc3c(Br)cc(F)cc3[nH]2)cc1 586881099 KOFPNMRGNRQURK-UHFFFAOYSA-N 317.161 4.775 0 1 DJAF Fc1cc(Cl)cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885475 VCDORBIJVFKZID-OXKORPGDSA-N 304.796 4.823 0 1 DJAF Clc1cnc(Cl)c2[nH]c([C@@H]3Cc4ccccc4S3)nc12 587044074 YPBVZVXAEJOHMI-JTQLQIEISA-N 322.220 4.654 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1CC=C(C)CC1)CC2=O 587489564 PFVDBRVXTURYDK-VLIAUNLRSA-N 314.425 4.815 0 1 DJAF Cc1ccc(F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502008 HUENKBLWHZBZMX-LJQANCHMSA-N 310.368 4.719 0 1 DJAF CC(=O)c1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12 587629656 VTIRPHAAJSBCNX-UHFFFAOYSA-N 305.711 4.969 0 1 DJAF Cc1ccc(COc2ccccc2-c2nc3cccnc3o2)cc1 1772584763 MLKMCXXAERARMU-UHFFFAOYSA-N 316.360 4.777 0 1 DJAF O=C(Nc1ccccc1)c1nc2cc(C(F)(F)F)ccc2s1 1857748963 XWJPRVYMTSALTQ-UHFFFAOYSA-N 322.311 4.567 0 1 DJAF CC[C@H](C)NC(=O)c1nc2ccccc2c(-c2ccccc2)c1C 13765037 LOWDOBPWPYWARG-AWEZNQCLSA-N 318.420 4.739 0 1 DJAF Clc1cccc([C@@H](c2ccc3[nH]ccc3c2)n2ccnc2)c1 28570058 RYFSNZMKWWVYFK-SFHVURJKSA-N 307.784 4.656 0 1 DJAF Cc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1C 59612145 XETMFELHQDMRNS-UHFFFAOYSA-N 309.390 4.792 0 1 DJAF Cc1cccc(C(=O)n2cc(C)n(-c3cccc(C)c3)c2=S)c1 98083788 XFWYBUNMYDBCMM-UHFFFAOYSA-N 322.433 4.622 0 1 DJAF CCc1ccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc1CC 586879317 LBNSVFWHUKTBGK-UHFFFAOYSA-N 319.330 4.769 0 1 DJAF O=C1C[C@H](c2ccc(F)cc2F)Oc2c1ccc1c2CCCC1 587508639 WQPYRESSDQQFMH-GOSISDBHSA-N 314.331 4.550 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(C)cc(C)c2[nH]1 587935129 PRBHQQXKBXQJMH-UHFFFAOYSA-N 318.420 4.761 0 1 DJAF CN(C/C=C/c1ccccc1)Cc1ccc(-c2cccnc2)cc1 653791387 PZXBWNISECKNRF-RMKNXTFCSA-N 314.432 4.894 0 1 DJAF Cc1cccc([C@]2(C(C)(C)C)NCCc3cc(C)c(F)cc32)c1 962146528 OLHAEBZKZGSWRS-NRFANRHFSA-N 311.444 4.878 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@H]2CCc3ccccc32)N1 962955740 MXVIZMJKJWNGGB-FYINFDKHSA-N 316.448 4.863 0 1 DJAF CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1 1857576208 FFQIAIOKDXEIME-UHFFFAOYSA-N 318.800 4.915 0 1 DJAF CC[C@H](C)C(=O)OC[C@@H]1CC[C@H](C(C)C)c2cc(C)c(O)cc21 2356388371 CGPROJJEVLQAID-CWRNSKLLSA-N 318.457 4.907 0 1 DJAF C[C@@H](C(=O)O)c1ccc(NCCCc2ccc(Cl)cc2)cc1 28771290 DOVYSZPSRBYGCP-CYBMUJFWSA-N 317.816 4.573 0 1 DJAF C/C=C1\C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 34645199 HYXMDUCXAFDDDW-QBLSMSCXSA-N 312.453 4.644 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2ccc(Cl)nc2[nH]1 586964329 XZZGJNXQPYHPEL-SNVBAGLBSA-N 303.818 4.606 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3sccc3s1)O2 587414555 NAMRNVAMZYJUOU-LBPRGKRZSA-N 315.419 4.560 0 1 DJAF CCCc1cccc([C@@H]2N[C@@H]3CC[C@@H]3c3ccc(OC)cc32)c1 962995339 MUKCTFHGVBMZJB-NRSPTQNISA-N 307.437 4.586 0 1 DJAF CC[C@H](C)c1nc(C)c(C)c(N2CCOC2=O)c1-c1ccccc1 12476852 KVAPOKHVSSSTHZ-ZDUSSCGKSA-N 324.424 4.836 0 3 DJAF COc1ccc2c(CCCN3CCCC(C)(C)C3)cccc2c1 13678065 PIILAVXTKIZGHR-UHFFFAOYSA-N 311.469 4.903 0 1 DJAF Cc1cc(Nc2ccc(Cl)cc2)c2c(ccc3c[nH]nc32)n1 28770847 KMEHEECIAZZAAS-UHFFFAOYSA-N 308.772 4.817 0 1 DJAF CN(C)CCCSc1cc(-c2ccccc2)c2ccccc2n1 29205579 SXAQOTSZLBEUDF-UHFFFAOYSA-N 322.477 4.946 0 1 DJAF COc1cc2ccc(=O)oc2cc1O/C=C(\C)CCC=C(C)C 40977098 HYCZYAITNYAQTL-WYMLVPIESA-N 314.381 4.831 0 1 DJAF C[C@]12CC[C@H](c3cc(Cl)c(O)c(Cl)c3)C[C@H]1CC[C@@H]2O 66102044 NXQILPWJWJLHLT-CGAWENMCSA-N 315.240 4.744 0 1 DJAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 82035208 OUSYQBSJZLHBEK-PSXZQQPGSA-N 320.517 4.531 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2ccc(F)c(F)c2[nH]1 587171099 YHXKUAPEXLQXCQ-VIFPVBQESA-N 322.355 4.876 0 1 DJAF Fc1ccc(-c2cc3c4c(cccc4n2)CC3)c(OC(F)F)c1 587210409 REMYZNNWXYEONE-UHFFFAOYSA-N 315.294 4.741 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H]1CCCC(C)(C)C1)CC2=O 587485281 UMDHXALVMMDYNL-FZKQIMNGSA-N 316.441 4.895 0 1 DJAF CC1=CCC[C@@](C)(O)C=C[C@H](C(C)(C)O)CCC(C)=CCC1 2356393275 FOMDPOSOECRZQZ-UYAOXDASSA-N 306.490 4.928 0 1 DJAF CCCCOC(=O)CC=CC[C@@H]1CC2=C[C@@H](CC)CC[C@@H]2CO1 2356789093 CWOBRIOEGBYNCW-YQVWRLOYSA-N 320.473 4.818 0 1 DJAF CC(C)c1cc2c(c(O)c1O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O 14410896 XBFPSGWGBRXCFV-QEEYODRMSA-N 318.457 4.742 0 1 DJAF biogenic C=C1[C@H](O)C[C@H]([C@H](C)CCCC(C)C)C(=O)[C@H]2C(C)=CC[C@@H]12 14691641 VABOFRSDIHEPKP-RJEZFDHBSA-N 304.474 4.537 0 1 DJAF biogenic CCCN(CCC)[C@H]1CCc2c(c(OC)cc3ccccc23)C1 26165340 MUEGVWHHRZIEKX-KRWDZBQOSA-N 311.469 4.828 0 1 DJAF CSc1ccc(-c2ccc([C@H](O)CCCCCO)cc2)cc1 58609187 BRSIANMXBOIGHX-LJQANCHMSA-N 316.466 4.662 0 1 DJAF Cc1[nH]c2c(Cl)cc(Cl)cc2c(=O)c1-c1ccccc1 64549235 UUGJIMBMEKFWQY-UHFFFAOYSA-N 304.176 4.810 0 1 DJAF Cc1cn(Cc2coc(-c3ccc(C(C)(C)C)cc3)n2)c(C)n1 72185337 DJBSOCSHBCCZJH-UHFFFAOYSA-N 309.413 4.501 0 1 DJAF c1cnc2ccc3nc([C@@]45CCC[C@@H]4[C@H]4CC[C@H]5C4)[nH]c3c2c1 586890796 PGODMJUDQAZZDA-WWVJOHPTSA-N 303.409 4.579 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCC13CCCCC3)O2 587407345 IOATWVTWAPVQSD-FQEVSTJZSA-N 313.441 4.806 0 1 DJAF CCCC(Br)=CC=CCC[C@@H]1C[C@H]1CCC(=O)O 2356529194 XSRLEFWNCQOETJ-CHWSQXEVSA-N 315.251 4.903 0 1 DJAF CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(Cl)c3c2C1 13738697 AXWVKOPRBOVXMC-AWEZNQCLSA-N 304.865 4.801 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1C[C@H]2Cc3occ(C)c3C[C@]2(C)[C@H](C)C1 15220803 DDJITDJHDCLHOK-ZXZMNORJSA-N 316.441 4.617 0 1 DJAF endogenous,in-man Clc1ccc(Nc2nnc(Cc3cccc(Cl)c3)o2)cc1 28862850 QULLSHJMIYJUOP-UHFFFAOYSA-N 320.179 4.711 0 1 DJAF CC(C)n1c(=S)nc(-c2ccccc2)c2cc3c(cc21)OCO3 39290319 CJYKASQZGKZAKU-UHFFFAOYSA-N 324.405 4.742 0 1 DJAF CC(C)(C)c1ccc(NC(=O)Nc2ccc3[nH]ncc3c2)s1 66263049 VCMFTYZQQOPGHM-UHFFFAOYSA-N 314.414 4.566 0 1 DJAF CCCCCCNc1nc(SC(C)C)nc2ncccc12 72181138 UFNKRQICFISQTL-UHFFFAOYSA-N 304.463 4.518 0 1 DJAF Nc1sc2ccccc2c1Nc1cccc(Br)c1 222827316 OEJZRDFBUOWHAG-UHFFFAOYSA-N 319.227 4.990 0 1 DJAF Cc1cc2nc(-c3ccc(Br)cc3F)[nH]c2cc1F 587142713 LZIGJIUUGNUIHX-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF Clc1cccc2c1OCCc1c-2nc2cccc3c2c1CC3 587208830 BTQOVIMSGRIVJQ-UHFFFAOYSA-N 307.780 4.589 0 1 DJAF Nc1c(-c2nc3ccc4c(c3[nH]2)CCCC4)ccc2ccccc12 587253115 AXCCBPAXEMDCDG-UHFFFAOYSA-N 313.404 4.844 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N(C)c1ccccc1 587629947 AKAYBNFDBWJSHW-UHFFFAOYSA-N 316.763 4.545 0 1 DJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=CCCCC2)N1 587819134 GTQZVOUYYQOQIZ-MGPLVRAMSA-N 324.237 4.664 0 1 DJAF Fc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cc1F 587965684 CSQCPZXNPNGCSB-UHFFFAOYSA-N 300.352 4.681 0 1 DJAF c1ccc([C@H]2SCc3nc4cc5ccccc5cc4n32)cc1 12939871 DQRKXWZEFXOJFA-LJQANCHMSA-N 302.402 4.983 0 1 DJAF c1ccc2cc(C[C@@H]3NCCc4c3[nH]c3ccccc43)ccc2c1 26667334 ZJWRRTMTDAGESO-NRFANRHFSA-N 312.416 4.751 0 1 DJAF CNCC[C@H](Oc1c(F)ccc2sccc12)c1ccccc1 28385814 JOTFHCCHLQSVEY-INIZCTEOSA-N 315.413 4.770 0 1 DJAF CC(/C=C/C=C(\C)COc1c(C)cc(C)cc1C)=C\C(=O)O 29562546 DNQCAYWQMSBARZ-ZBFYLJCLSA-N 300.398 4.524 0 1 DJAF CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1 34658170 AWYSEPZPTVMKBT-UHFFFAOYSA-N 313.441 4.735 0 1 DJAF N=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1 40410861 WRBQHLURNAIPDE-SFHVURJKSA-N 317.417 4.730 0 1 DJAF CO[C@@H](c1ccc(Cl)cc1)[C@H](SC(C)(C)C)n1ccnc1 45338713 SDVZWACQHUMMFJ-GJZGRUSLSA-N 324.877 4.955 0 1 DJAF CCCCCNCC[C@@H]1CCC[C@@H]1CCCCCCC(=O)O 59782202 GVQZPPYXSNWJHN-ROUUACIJSA-N 311.510 4.998 0 1 DJAF Cc1cccc(N(C)C(=O)c2ccc(-c3cccc(O)c3)s2)c1 95582305 PBNLBKOTKWEEKO-UHFFFAOYSA-N 323.417 4.706 0 1 DJAF CCC[C@H](O)C/C=C\C/C=C/CCCCCCCC(=O)OC 238785786 NKSSFRCNBLNXBF-VMJLSSSBSA-N 310.478 4.944 0 1 DJAF C[C@H]1CCO[C@H](c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)C1 586916732 CQBWHWARBRLMLD-CPCISQLKSA-N 318.726 4.723 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](C(C)C)c3ccccc31)O2 587402942 BGRDUGJBXISPLI-IIBYNOLFSA-N 321.420 4.581 0 1 DJAF O=C1C[C@@H](c2ccc3[nH]ccc3c2)Oc2c1ccc1c2CCCC1 587528141 XMUPKBWWWIYMFM-FQEVSTJZSA-N 317.388 4.753 0 1 DJAF CC(=O)Nc1c(-c2ccccc2)[nH]c2ccc(F)c(Cl)c12 587630944 FLDIPIHXVAZNQC-UHFFFAOYSA-N 302.736 4.586 0 1 DJAF CCCCCC[C@]1(c2ccccc2)NCCc2c(C)ccnc21 963067321 JGRWKEYYZJHRHV-OAQYLSRUSA-N 308.469 4.750 0 1 DJAF C[C@H](c1ccc(C=O)cc1)[C@H]1CC[C@@H](Cc2cccc(O)c2)C1 2356773428 ZBYDMQGSEAHIOB-BPAFIMBUSA-N 308.421 4.967 0 1 DJAF C[C@@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CCc1ccccc12 5275895 WZTOFZUQULCBTG-NNMXDRDESA-N 320.432 4.916 0 1 DJAF Cc1cc2c(cc1C(=O)CCC(=O)O)[C@@H](C(C)C)[C@H](C)C2(C)C 6522174 YUTXECPABXNXPU-DJJJIMSYSA-N 316.441 4.709 0 1 DJAF in-vivo Clc1ccc(-n2nc3c(cnc4ccsc43)c2Cl)cc1 26578671 DXSUEGBXLBXIPI-UHFFFAOYSA-N 320.204 4.942 0 1 DJAF FC(F)(F)c1ccc(CNc2cc(-c3ccccc3)on2)cc1 45300596 LTIRKVNXSIMJQL-UHFFFAOYSA-N 318.298 4.973 0 1 DJAF O=C(N[C@H]1CCCc2ccccc21)c1c(Cl)cccc1Cl 78541297 KAZANHGJRNLSEA-HNNXBMFYSA-N 320.219 4.801 0 1 DJAF COc1ccc2c3ccnc(C)c3n(Cc3ccccc3)c2c1 118318243 NPVMXOVNSVOTAV-UHFFFAOYSA-N 302.377 4.555 0 1 DJAF CC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 137798243 QBPIYFGMPLYNKM-JLLMCQIPSA-N 320.473 4.569 0 1 DJAF CCCCC1(N(C)C)CCC(c2ccccc2)(N(C)C)CC1 146997572 ULAJDCSBVPZPLE-UHFFFAOYSA-N 302.506 4.508 0 1 DJAF OCCCCCCCCCCCc1nc2cc(F)cc(F)c2[nH]1 586894881 XMBORAYGXIJASV-UHFFFAOYSA-N 324.415 4.887 0 1 DJAF COc1cc(-c2nc3cc(Cl)cc(C)c3[nH]2)cc(Cl)c1O 587046609 YAPOGBPNSQDMPE-UHFFFAOYSA-N 323.179 4.559 0 1 DJAF N[C@@H](Cc1nc2cc3ccccc3cc2[nH]1)c1ccccc1Cl 587055412 BOVOQCZVHKTGJD-INIZCTEOSA-N 321.811 4.612 0 1 DJAF Clc1ccc(C2(c3nc4cc(Cl)cnc4[nH]3)CCC2)cc1 587076952 OALIORCXHLNTEQ-UHFFFAOYSA-N 318.207 4.735 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C(C)(C)c1ccccc1)CC2=O 587489127 MNNILTFXHSVIFQ-IBGZPJMESA-N 324.420 4.656 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)cs1)CC2=O 587495772 TYTCAOXYCUPVEA-AWEZNQCLSA-N 322.813 4.766 0 1 DJAF Cc1oc(-c2ccoc2)nc1CN(Cc1ccccc1)CC1CC1 13594105 QAGUCQFYYRARBK-UHFFFAOYSA-N 322.408 4.655 0 3 DJAF Clc1ccc(C(C2=CN=CNC2)c2ccc(Cl)cc2)cc1 28767674 UGPDPWDKYPGRMP-UHFFFAOYSA-N 317.219 4.641 0 1 DJAF Cc1ccc([C@H]2OC(=O)[C@@H]3C=C4C(C)(C)CCC[C@]4(C)[C@H]23)cc1 40848817 WBPDRDVNSJZEKX-HVSHLEFESA-N 310.437 4.982 0 1 DJAF Cn1c(-c2ccsc2)cc2c(Nc3ccc(O)cc3)nccc21 74387001 NVBBSJXUWJSIEJ-UHFFFAOYSA-N 321.405 4.751 0 1 DJAF CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C(CC)CC)cc1)N2 100771898 XRABBHXHIQAWAC-YOUFYPILSA-N 313.485 4.793 0 1 DJAF Fc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1Br 586902339 YHICODDKETZJLE-UHFFFAOYSA-N 321.149 4.602 0 1 DJAF Cc1cc2[nH]c(-c3ccc(-c4nccs4)s3)nc2cc1F 587024230 ZTPZTUKGVSETJE-UHFFFAOYSA-N 315.398 4.862 0 1 DJAF Clc1ccc(C2(c3nc4c(Cl)ccnc4[nH]3)CCC2)cc1 587075973 LEQBMZUDEJHVQY-UHFFFAOYSA-N 318.207 4.735 0 1 DJAF COc1ccc(-c2nc3c(C)ccc(C)c3[nH]2)c(C(F)(F)F)c1 587097221 HBTCOARBVKIXGM-UHFFFAOYSA-N 320.314 4.874 0 1 DJAF O=C(c1cc2c(s1)CCC2)c1coc2ccc(Cl)cc12 587279427 SVMUYRLZGXBLIT-UHFFFAOYSA-N 302.782 4.867 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)cs1)CC2=O 587495837 UUDRTOQFNAFUGI-SFHVURJKSA-N 316.422 4.595 0 1 DJAF O=C1C[C@](c2ccccc2)(C2CC2)Oc2c1ccc1c2CCCC1 587523971 JMHVUXLEBCYBAL-QFIPXVFZSA-N 318.416 4.836 0 1 DJAF Cc1[nH]c2c(C(=O)O)cccc2c1CSc1ccc(F)cc1 587638710 UDIPLERFTNHMNY-UHFFFAOYSA-N 315.369 4.606 0 1 DJAF CC(=O)[C@@H]1[C@H](CCC=CCc2ccccn2)C=C[C@@H]2CCC[C@@H]12 2356657091 USGQADYZRWUBHS-UYWIDEMCSA-N 309.453 4.768 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)C[C@@H](O)CC(C)(C)[C@H]1CC2 12153693 PRYXPGFZVGZNBL-QMIHWGKISA-N 302.458 4.517 0 1 DJAF biogenic Cc1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CCCN(C)C1 52996664 CKHOQPUJWGPAII-MRXNPFEDSA-N 324.493 4.940 0 1 DJAF CCCOC[C@@H](C)COc1ccc(Oc2ccccc2)cc1 103184635 ZEFWSVGJXLIDFU-MRXNPFEDSA-N 300.398 4.920 0 1 DJAF Brc1cncnc1-c1ccc(-c2ccccc2)s1 169327627 FLCSBBNUPYWHSS-UHFFFAOYSA-N 317.211 4.635 0 1 DJAF C/C=C(/CC[C@@H]1NCC[C@H]2c3ccccc3N[C@@H]12)[Si](C)(C)C 195812227 NSHWEQKTJYYKNJ-KJOIHZCOSA-N 314.549 4.530 0 1 DJAF c1ccc2c(c1)ncc1nc([C@@H]3SCCc4sccc43)[nH]c12 587036506 DCHMQTCWQCAHNA-MRXNPFEDSA-N 323.446 4.551 0 1 DJAF Cn1cc(/C=C\c2cc3c4c(cccc4n2)CC3)c2ccccc21 587211897 YOSLNBUDEDZKHH-QXMHVHEDSA-N 310.400 4.996 0 1 DJAF CC(=CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)CCC[C@@]12C 2356431132 DGJJIXQYRHCGFI-HLIPFELVSA-N 320.473 4.569 0 1 DJAF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21CCCO1 17375697 UVAQHLGVSKJLTI-SQDPYLFBSA-N 314.469 4.677 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)CCC[C@]21C 144768395 ZGQGBEGMJCXLOB-DFQSSKMNSA-N 302.458 4.518 0 1 DJAF CC1=CCCC(C)=C[C@H](O)[C@@H](C(C)(C)O)CCC(C)=CCC1 299806600 BTNVLHKMJCRURY-OALUTQOASA-N 306.490 4.928 0 1 DJAF CSc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586887900 JPVHKJKVLCABDA-HNAYVOBHSA-N 306.434 4.656 0 1 DJAF CSc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1 587037061 RCHHRDYFRZXFPW-CQSZACIVSA-N 318.492 4.725 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587160284 ABCVNASLQLFFNN-VXGBXAGGSA-N 320.289 4.992 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587161899 SPCQKIFABKATEC-NXEZZACHSA-N 322.170 4.675 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(F)cc(F)c2[nH]1 587170863 UYDKUBQTOORFIA-VIFPVBQESA-N 322.355 4.876 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)cc(CC)c1)CC2=O 587478632 GVLAJMOHVWQMLC-HXUWFJFHSA-N 324.420 4.922 0 1 DJAF COc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1 653813273 AMTXHGOKZDDILF-UHFFFAOYSA-N 323.480 4.583 0 1 DJAF FC(F)[C@]1(CCc2ccccc2)NCCc2cccc(Cl)c21 963381794 YMQKSQHCZJDDJH-GOSISDBHSA-N 321.798 4.579 0 1 DJAF COc1cccc(/C=C/CN(C)Cc2coc3ccccc23)c1 1772582692 UMTHZJGGFMNERJ-SOFGYWHQSA-N 307.393 4.587 0 1 DJAF CC(C)=CCCC(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@H]2[C@@H]1C)C(=O)O 2356787796 VSUMTMMRZTVYBL-DSLXNQLJSA-N 318.457 4.894 0 1 DJAF CCC(CC)Oc1cc(CN(C)C)cc(OC(CC)CC)c1O 13651554 URPDXVWWNHAZBP-UHFFFAOYSA-N 323.477 4.589 0 1 DJAF O=C(Cc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1 13672115 AHTFEEDQBLMEDO-UHFFFAOYSA-N 324.383 4.722 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO 38846496 HCTOMUIBAFXFSO-ATCHWDNASA-N 308.506 4.555 0 1 DJAF c1ccc(Oc2nccc3occc23)c(CN2CCCCC2)c1 67833545 RDFDKJPIIJOVFN-UHFFFAOYSA-N 308.381 4.606 0 1 DJAF CC(C)[C@@](C)(O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586890009 PAVGOUYXOIGMSZ-GOSISDBHSA-N 312.438 4.578 0 1 DJAF Oc1cccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc12 587164799 AXAXGMUSEHBMCL-UHFFFAOYSA-N 310.353 4.803 0 1 DJAF CC(C)[C@H]1Cc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587206274 BZQAIJQXVWDUGF-CYBMUJFWSA-N 313.400 4.817 0 1 DJAF O=C1c2ccccc2-c2cc(-c3nccs3)nc3cccc1c23 587208556 UVYVEOVNMRFLOO-UHFFFAOYSA-N 314.369 4.570 0 1 DJAF CC1(C)CCC[C@]23[C@H]1CC[C@](C)(O[C@H]2O)[C@H]3CCc1ccoc1 2356788600 CEIOSOSCRRZTAA-WUOIFLIFSA-N 318.457 4.542 0 1 DJAF C[C@@H](C(=O)O)c1ccc(-c2ccccc2C(F)(F)F)c(F)c1 13672487 WSAZDNHBARIONP-SECBINFHSA-N 312.262 4.700 0 1 DJAF CN1c2cc3nc(F)cc(C(F)(F)F)c3cc2CCC1(C)C 27406644 GJKAHGBPCPOMPE-UHFFFAOYSA-N 312.310 4.554 0 1 DJAF Cc1c(CCc2nc3ccccc3o2)cccc1OCC(C)C 27433474 JKPYCMSYALJEPI-UHFFFAOYSA-N 309.409 4.956 0 1 DJAF O=C1CC[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1 95576396 KNSOTDNPGSDMLD-NVXWUHKLSA-N 320.219 4.728 0 1 DJAF Cc1ccccc1[C@@H](OC1C[C@@H]2CC[C@@H](C1)N2C)c1ccccc1 100379868 ZYPPUARTBAUFPJ-IPJJNNNSSA-N 321.464 4.726 0 1 DJAF COc1cccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12 587074200 SJGZGLRIKIYIQM-UHFFFAOYSA-N 312.800 4.695 0 1 DJAF Clc1ccc2c(c1)C[C@@H](c1nc3cccc(Cl)c3[nH]1)O2 587079989 JIRQIVFNOWDNET-ZDUSSCGKSA-N 305.164 4.546 0 1 DJAF CS[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532533 NTLXGBDGTIWTCM-IEBWSBKVSA-N 316.466 4.575 0 1 DJAF Fc1cc2c(-n3ccnc3)c(-c3ccccc3)[nH]c2cc1Cl 587632282 SPUJEZCOHMKWPZ-UHFFFAOYSA-N 311.747 4.813 0 1 DJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2C1(C)CCCCCC1 963635314 LUVVNQJXZXVRLC-LIRRHRJNSA-N 317.473 4.640 0 1 DJAF CC1=CCC[C@@](C)(O)[C@H]2C[C@@H](CCC(C)=CCC1)[C@@H](C)C(=O)O2 2356479699 AAZGRQTWBUHIFO-SOAMZJECSA-N 320.473 4.552 0 1 DJAF Cc1nc(NCc2ccc(Cl)cc2)c2c(C)c(C)sc2n1 109600 ARJYNEGIGZPULL-UHFFFAOYSA-N 317.845 4.882 0 1 DJAF c1ccc(NCCCOc2cccc(CN3CCCCC3)c2)cc1 27739934 ABQYWTUZKZNLKQ-UHFFFAOYSA-N 324.468 4.554 0 1 DJAF Cc1noc(-c2ccccc2)c1NC(=O)O[C@@H](C)c1ccccc1 29127359 DPJOKUMLVQLVEQ-AWEZNQCLSA-N 322.364 4.960 0 1 DJAF O[C@@H]1Cc2ccc3ccccc3c2N[C@H](c2ccc(Cl)cc2)C1 36489539 MZITYLQERROWQN-MJGOQNOKSA-N 323.823 4.954 0 1 DJAF CCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1 45365052 IDOBASBUNMSFTC-UHFFFAOYSA-N 303.333 4.616 0 1 DJAF in-vivo C/C1=C\CC[C@@](C)(O)/C=C\[C@H](C(C)C)C/C=C(\C)CC(=O)C1 169291193 QZVGSTYTRPBOKT-BRUZQJSGSA-N 304.474 4.992 0 1 DJAF CC(C)=CCC/C(=C/CC/C(=C/CCc1ccoc1)CO)CO 210986042 GCHHEUZQAFUHCA-IECKAUOHSA-N 318.457 4.576 0 1 DJAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cc(Cl)c(Cl)cc3[nH]1)C2 586885625 NCQJXIQDTCVTRV-GUBZILKMSA-N 321.207 4.509 0 1 DJAF Fc1cc2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc2cc1Cl 586889291 MDTOQLCZNJLZHB-KZULUSFZSA-N 312.775 4.727 0 1 DJAF Cc1ccc2c3c(c4c(nc13)CC[C@@H](F)C4)-c1ccccc1C2=O 586995370 GIZPMQOVNPVEDO-GFCCVEGCSA-N 317.363 4.581 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)cc(C)c1)CC2=O 587478119 BCHVLDQRNBMFGB-OAQYLSRUSA-N 324.420 4.842 0 1 DJAF O=C1C[C@@H](c2sccc2Cl)Oc2c1ccc1c2CCCC1 587531033 IMYUYOUKSKBRLI-HNNXBMFYSA-N 318.825 4.987 0 1 DJAF Cc1ccc(OCc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 587565875 WDAKZKGXAACNLB-UHFFFAOYSA-N 307.180 4.757 0 1 DJAF FC(F)(F)c1ccc(-c2nc3c(ccc4cc[nH]c43)o2)cc1 1857756342 BTEZTVLEJLHUHH-UHFFFAOYSA-N 302.255 4.995 0 1 DJAF CC(=CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)CC(=O)O 2356531907 CAMSLSGVVRVJGU-WOUAJJJCSA-N 322.489 4.791 0 1 DJAF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)CC(=O)[C@@H](C)CC[C@@H]12 2356686501 IRZKMCTXBUGLCV-OGNFBWPZSA-N 304.474 4.681 0 1 DJAF O[C@H](Cc1ccccc1)c1nc(-c2ccc3ccccc3c2)c[nH]1 61904283 NSNNMZQOGHURPA-HXUWFJFHSA-N 314.388 4.506 0 3 DJAF Clc1ccc2sc(SCCCCn3ccnc3)nc2c1 299867730 YPPJXYVWXQGEMP-UHFFFAOYSA-N 323.874 4.719 0 1 DJAF CC(=O)c1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1 587028029 MVCPQCPDJMYPJC-UHFFFAOYSA-N 319.389 4.556 0 1 DJAF CNc1cccc(-c2cccc(-c3nc4cncc(C)c4[nH]3)c2)c1 587233266 LQJHXXJMSQLFJG-UHFFFAOYSA-N 314.392 4.642 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(C1CCCCC1)CC2=O 587488764 LYRIOQWBGFPQCF-IBGZPJMESA-N 302.414 4.649 0 1 DJAF Sc1nc(-c2cc3ccccc3o2)cc(-c2cccs2)n1 1857586342 IGXQFEMHKKSCBB-UHFFFAOYSA-N 310.403 4.907 0 1 DJAF Cc1c(-c2ccc3c(c2)OCO3)oc2ccc([C@H](C)[C@@H](C)O)cc12 2356462549 WRKJXAHYNKNVGD-DGCLKSJQSA-N 324.376 4.621 0 1 DJAF CC(=CCC[C@H](C)[C@H]1CC[C@H](C)c2ccc(C(=O)O)cc21)CO 2356809727 ASLLTPUQYLADFR-YQQAZPJKSA-N 316.441 4.721 0 1 DJAF CCCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 13781008 NXZSDPWQJGOVBP-UHFFFAOYSA-N 317.473 4.574 0 1 DJAF C[C@@H]1CC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21 34311503 KDJVKWYVUGSJQR-LLVKDONJSA-N 314.816 4.772 0 1 DJAF CCO[P@]1(=O)OC(c2ccccc2)=Cc2ccc(Cl)cc21 49088109 ROYUIAKRPHAXTH-NRFANRHFSA-N 320.712 4.723 0 1 DJAF Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1ccccc1N2 64548580 ZUMCULZQMSYCLD-UHFFFAOYSA-N 308.772 4.598 0 1 DJAF CCCCC[C@H](O)/C=C/C=C/C/C=C\C=C\[C@H]1CCCC(=O)O1 169370627 OAEBNKOWMGEJAU-XSGDJZKZSA-N 318.457 4.638 0 1 DJAF CC(C)N(Cc1ccccc1)C[C@H](O)c1ccc2ccccc2c1 200625564 GHRMGACLEDTCAB-QFIPXVFZSA-N 319.448 4.784 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 253685799 MNRHZPCIEGLWGK-RLLAOZKESA-N 314.469 4.724 0 1 DJAF Fc1c(Cl)cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F 586883868 MCOGCKDAAQTGOZ-UKFADQEDSA-N 322.786 4.962 0 1 DJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc4c(c3[nH]2)CCCC4)cc1 586891979 RQSBPOIVDRXTEG-VLIAUNLRSA-N 320.436 4.587 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4cncc(Cl)c4[nH]3)c2)cc1 586899013 QGLGTNJKRFIGOU-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF CCc1ccc2nc(CCSCc3ccc(C)cc3)[nH]c2c1 586971148 NPZJNHRXCFALAE-UHFFFAOYSA-N 310.466 4.910 0 1 DJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ncc[nH]c-2n1 587074663 ZGYIZYKRVYPYSL-UHFFFAOYSA-N 320.783 4.600 0 1 DJAF Cc1c(F)cc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1F 587132377 DCRYKPNIGFWYGA-UHFFFAOYSA-N 314.122 4.518 0 1 DJAF Oc1ccc(-c2cc3c4c(cccc4n2)CC3)c(C(F)(F)F)c1 587210714 WKPXCDOAFUDASH-UHFFFAOYSA-N 315.294 4.725 0 1 DJAF CSc1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2c1 587253569 MIXJBWNLMOSSJP-UHFFFAOYSA-N 305.406 4.687 0 1 DJAF Cc1ccc(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587523343 LJROPNJNQJVQBZ-JOCHJYFZSA-N 320.432 4.840 0 1 DJAF Cc1ccc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)F)s1 587633471 DAOFJTSWUMFEPG-UHFFFAOYSA-N 309.312 4.792 0 1 DJAF CCOc1cc(-c2nc3cccc(C(F)(F)F)c3[nH]2)ccc1C 587778718 QOQFPDORDYBWRQ-UHFFFAOYSA-N 320.314 4.956 0 1 DJAF CC(C)Cc1ccc([C@@H]2NCCc3cccc(Cl)c32)s1 963392073 XSHNGWRHOPZIOE-KRWDZBQOSA-N 305.874 4.835 0 1 DJAF Oc1nc(-c2ccccc2)c2cc(-c3ccccc3F)ccc2n1 1772588846 NXXRLLSMHYLCPL-UHFFFAOYSA-N 316.335 4.809 0 1 DJAF CCn1cc(CCC(=O)NCCC2=CCCCC2)c2ccccc21 6858006 QZIIIKBWNCSZKE-UHFFFAOYSA-N 324.468 4.601 0 1 DJAF Cc1ccc([C@@H]2c3c(C)noc3N=C3CC(C)(C)CC(=O)[C@H]32)cc1 8671421 RXFKKSWJCDSNAU-MSOLQXFVSA-N 322.408 4.515 0 1 DJAF CONCCCCCCCCCC[C@@H](C)Cc1cccnc1 15266147 NXHGYPOMNKIEHF-GOSISDBHSA-N 306.494 4.922 0 1 DJAF biogenic Cc1cc(Cl)ccc1[C@@](C)(O)c1nc2ccccc2s1 64549219 DTSMWLQTKIUCPK-MRXNPFEDSA-N 303.814 4.514 0 1 DJAF Clc1cccc(CNc2nccc3c2[nH]c2ccccc23)c1 72176885 MXIAYYMQZFSLAW-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF C[C@@]12N[C@H](Cc3ccc(SC(F)(F)F)cc31)c1ccccc12 100649197 KQGHDHYNEHDWBY-CVEARBPZSA-N 321.367 4.762 0 1 DJAF CCc1c(C(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991145 JVVDOWPVVBVSAP-UHFFFAOYSA-N 317.388 4.838 0 1 DJAF Cc1cnc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c2c1 587083634 CWFKCQBEBUQRCG-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Cc1cc(F)c2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2c1 587108906 CKIXYXMWPUKIPC-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF CCOc1cc(-c2nc3ccc4nc(C)ccc4c3[nH]2)ccc1C 587778743 RUJZRRQTSDYCEQ-UHFFFAOYSA-N 317.392 4.794 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C)cc1C 587871166 BXJXHBSLDSECSV-UHFFFAOYSA-N 310.372 4.694 0 1 DJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CC[C@@]1(C)C(C)=CCC[C@@H]1C 2356451337 BYJYGZSPMBBOKE-VDGAXYAQSA-N 318.457 4.677 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C[C@H](C(C)C)c2cc(C)c(O)cc2[C@@H]1C 2356455261 MLVXDCDXUKQJID-QMTMVMCOSA-N 316.441 4.825 0 1 DJAF COc1cc(O)c(CC=C(C)C)c(C=Cc2ccc(O)cc2)c1 2356529080 SIBQNRICTJZQSR-UHFFFAOYSA-N 310.393 4.786 0 1 DJAF Cc1ccccc1-c1csc([C@H](O)c2cccc(Cl)c2)n1 61903037 MCVQSANOVQNTKW-MRXNPFEDSA-N 315.825 4.854 0 3 DJAF COc1cccc2c1CCC[C@@H]2CCCNCCc1ccccc1 13745371 NIYZPKSXPVXDFN-LJQANCHMSA-N 323.480 4.728 0 1 DJAF CCc1ccc([C@H]2NCc3c(Cl)cccc3-n3cccc32)cc1 13981042 GDKAOYRPXQCUQP-HXUWFJFHSA-N 322.839 4.886 0 1 DJAF Clc1ccc([C@H](c2ccc3[nH]ccc3c2)n2ccnc2)cc1 28569884 UBYSUZKGOKVEIR-GOSISDBHSA-N 307.784 4.656 0 1 DJAF Oc1cc(-c2ccc(-c3ccc(F)c(O)c3)s2)ccc1F 95587049 GLZZWWFVILISTI-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF Clc1cccc(-c2cnc(Nc3ccc4[nH]ncc4c3)o2)c1 96905699 KJKSHWUWRCHTNT-UHFFFAOYSA-N 310.744 4.615 0 1 DJAF C[C@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CC[C@@H]1O[C@@]12C)CC(=O)O 238764994 BICYIDCEMFENPE-QPQQWRKNSA-N 322.489 4.887 0 1 DJAF CCCc1nc2ccc(O)c3c2c(c1CC)-c1ccccc1C3=O 586990278 AIDUTZDLPLCWHZ-UHFFFAOYSA-N 317.388 4.667 0 1 DJAF Fc1ccc(-c2ccccc2-c2nc3cnccc3[nH]2)cc1F 587144767 DYQHONUAQYRZOS-UHFFFAOYSA-N 307.303 4.570 0 1 DJAF CC[C@@]1(C(C)(C)c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587404694 YTJXRQIOPZJPEY-NRFANRHFSA-N 323.436 4.669 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)cccc1C)CC2=O 587479281 CWDHNXZFAZDPIP-OAQYLSRUSA-N 324.420 4.842 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCC(C)=C(C)C1)CC2=O 587486303 XKPXLKWGPCIABO-LIRRHRJNSA-N 314.425 4.815 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1C[C@H]3CC[C@H]1C3)CC2=O 587491729 YUTVVPRYMUHJBQ-HCNDDXEMSA-N 314.425 4.505 0 1 DJAF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2[C@H](O)CC(C)=CCC1 2356381022 YICFMSBOTKNMPW-JRBPQWBISA-N 306.490 4.617 0 1 DJAF CC1(C)CCC[C@@]23[C@H](O)O[C@@](C)(CC[C@H]12)[C@@H]3CCc1ccoc1 2356788597 CEIOSOSCRRZTAA-FPPGBKCQSA-N 318.457 4.542 0 1 DJAF CCc1c(C2(O)CCCCC2)[nH]c2cc(C(F)(F)F)ccc12 15935091 PYKREWQERWJQFD-UHFFFAOYSA-N 311.347 4.901 0 3 DJAF Oc1cccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c12 13560443 MRBKMMZUVLPGTA-UHFFFAOYSA-N 316.360 4.652 0 1 DJAF in-vivo CC(C)OC(=O)c1[nH]c2ccccc2c1Sc1ccccc1 13680282 CIEJDDRWESEPGF-UHFFFAOYSA-N 311.406 4.884 0 1 DJAF in-vivo CCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 35823988 GKLBBZSFNQVMEN-HPNQWNLUSA-N 312.453 4.770 0 1 DJAF NC(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 95582363 OUTCVBBRIOLIRM-UHFFFAOYSA-N 316.571 4.538 0 1 DJAF CCCCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 100642630 DINTXTDBANVGIA-TYPHKJRUSA-N 313.485 4.554 0 1 DJAF CC(C)Oc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586889240 LWOSUSYGBKRLIS-UWJYYQICSA-N 318.420 4.722 0 1 DJAF Cc1cc2[nH]c([C@@H](C)Oc3ccc(Cl)cc3C)nc2c(C)n1 587068065 XSBBPRQWIBYILL-GFCCVEGCSA-N 315.804 4.677 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Cl)cc1)CC2=O 587459358 CTCZFWRJVSZNGN-KRWDZBQOSA-N 316.784 4.705 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](Cc1cc(C)ccc1C)CC2=O 587481486 MMMFKMJBWRUSSE-MRXNPFEDSA-N 324.420 4.538 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@H](C)c1ccc(C)cc1)CC2=O 587490648 STEMHWXESIQBSX-JLTOFOAXSA-N 324.420 4.791 0 1 DJAF C=Cc1c(CNC(=O)OCC)[nH]c2ccc([C@@H](C)CC)cc12 587640985 CZOVKJGFGLZPTQ-LBPRGKRZSA-N 300.402 4.571 0 1 DJAF CC[C@H](C)c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587956690 UPQMWCJMOHNPLE-LBPRGKRZSA-N 324.380 4.655 0 1 DJAF CC1(C)CCC(Cc2nc3cc(C(F)(F)F)cnc3[nH]2)CC1 587963640 PNWOVIITUSLYEB-UHFFFAOYSA-N 311.351 4.736 0 1 DJAF CCCN1[C@H](c2ccnn2C2CCCC2)c2ccccc2C[C@H]1C 963243882 UBPSJTAZJUFVHY-IERDGZPVSA-N 323.484 4.744 0 1 DJAF CC1=CCCC(C)=CC=C(C(C)C)[C@@H](O)C[C@@](C)(O)C=CC1 2356523723 CARDWPJQSUSFMN-PMACEKPBSA-N 304.474 4.704 0 1 DJAF CSc1ccc(Oc2ccc(Cl)cc2CN(C)C)cc1 40834039 YBOXDTVMHIUYEG-UHFFFAOYSA-N 307.846 4.916 0 1 DJAF CCCCCC[C@@H](O)c1nnc(Nc2ccccc2C)s1 82078053 UHWYAHFXYGHUEB-CQSZACIVSA-N 305.447 4.594 0 1 DJAF Fc1cccc2c1CCN[C@H]2c1sc2ccccc2c1Cl 204775108 OYWAPQPTXMNVRW-MRXNPFEDSA-N 317.816 4.929 0 1 DJAF C[C@@]12C[C@@]34CC[C@@H]5[C@](C)(C(=O)O)CCC[C@@]5(C)C3=C[C@@H]1[C@@H]2C4 238732272 RZFDHMBCIDJDCJ-UGWOXWFMSA-N 300.442 4.650 0 1 DJAF biogenic Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 473111273 ADYISSYOBCZDLN-UHFFFAOYSA-N 307.393 4.634 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(CC(C)(C)SC)CC2=O 587491692 MTXSYTUSCRMLSW-SFHVURJKSA-N 322.470 4.600 0 1 DJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1ccc(Cl)cc1 587633847 OECHVJAFQAKPJH-UHFFFAOYSA-N 302.736 4.521 0 1 DJAF Cc1ccc(-c2noc(-c3c(C)[nH]c4cc(F)ccc34)n2)cc1 587636780 IJSLTZOJTGGZCA-UHFFFAOYSA-N 307.328 4.641 0 1 DJAF C[C@@H](Nc1ccc2c3c(cccc13)C(=O)N2C)c1ccccc1 1857589154 XGESYOSGXBSPIX-CYBMUJFWSA-N 302.377 4.603 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@@H]2[C@@]1(C)C=Cc1ccco1 2356378783 WINLGOUJGZWPHM-SIKIZQCASA-N 312.409 4.932 0 1 DJAF CC1=C[C@@H](O)CC(C)=CC[C@H]2CC[C@](C)(O)[C@@H](CC1)C2(C)C 2356524327 ZFZJGHUIXOHECQ-JPLJXNOCSA-N 306.490 4.617 0 1 DJAF Cc1ccc2c(=O)cc(-c3ccc(-c4ccccc4)s3)[nH]c2n1 6522906 VLBKMOGBALWCFG-UHFFFAOYSA-N 318.401 4.627 0 1 DJAF Fc1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)cc1 40380007 FEGUMLPHNPYTPR-HKUYNNGSSA-N 305.352 4.787 0 1 DJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1 40505167 PIZWHJUOEAIXDN-UHFFFAOYSA-N 302.349 4.744 0 1 DJAF CC[C@]1(c2cccc(Cl)c2)ON=C(c2ccc(Cl)cc2)O1 40846707 MJQPAJPIOPWKSS-MRXNPFEDSA-N 322.191 4.965 0 1 DJAF Fc1cccc([C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)c1 45368270 IPZZTTIZGDXZPY-IBGZPJMESA-N 315.351 4.884 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)CC(=O)[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)O 86035707 HWCYFTKMERSBHI-ULXLJDAISA-N 318.457 4.775 0 1 DJAF C[C@H]1CCC[C@@]23CCN(C=C4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 100802770 VBZDZWBYKYVNKN-QWIYEXKTSA-N 323.480 4.764 0 1 DJAF CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(C(F)(F)F)c2)C1 299853607 MSGVDWYIUWBRPF-SJLPKXTDSA-N 319.370 4.714 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c12 587151525 RSGRORPMHUJUOO-SECBINFHSA-N 322.742 4.943 0 1 DJAF Fc1cc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc2cc1Cl 587152511 OVMKKHNUHHLAME-IUCAKERBSA-N 322.717 4.905 0 1 DJAF Brc1ccc2c(c1)Cc1c-2nc2cccc3c2c1CC3 587208610 WACLKUWZFGVVSN-UHFFFAOYSA-N 322.205 4.667 0 1 DJAF CCOc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587524316 MGQXWZIOTVMNRG-HXUWFJFHSA-N 322.404 4.671 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(C)cnc(Cl)c2[nH]1 587951236 GIOIZWROHQDWNX-RTXFEEFZSA-N 321.852 4.966 0 1 DJAF COc1ccnc(Nc2nc(-c3cc4ccccc4o3)cs2)c1 621429261 SMJIFWQFHGOIEA-UHFFFAOYSA-N 323.377 4.704 0 1 DJAF C[C@H]1C[C@H](C(=O)Nc2nc3ccc(F)cc3s2)CC(C)(C)C1 1857774573 WSJVSSXUMVRWEQ-QWRGUYRKSA-N 320.433 4.836 0 1 DJAF CC=Cc1ccc2cc(-c3c(OC)cc(O)cc3OC)oc2c1 2356396669 RJYDHEGKRVKSPP-UHFFFAOYSA-N 310.349 4.856 0 1 DJAF COC[C@]1(O)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1C3 2356584332 BQFGIYIXNMIOIF-ISDIOFJSSA-N 320.517 4.797 0 1 DJAF C[C@H](CCc1ccco1)N[C]1c2ccccc2Nc2ccccc21 2356839105 UMUPEOAUTRGJSR-OAHLLOKOSA-N 317.412 4.876 0 1 DJAF c1ccc(CN2CCC(CCc3noc4ccccc34)CC2)cc1 7827 PEZZRWUONLGRDN-UHFFFAOYSA-N 320.436 4.673 0 1 DJAF c1ccc(C(Oc2noc3ccccc23)c2ccccc2)cc1 1658396 VVGHWYZJPQSFAR-UHFFFAOYSA-N 301.345 4.996 0 1 DJAF COc1ccc2[nH]c(C(=O)c3ccc(Cl)c(Cl)c3)cc2c1 13471027 VBGWNELYJDPTNZ-UHFFFAOYSA-N 320.175 4.714 0 1 DJAF CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCO)O2 96914570 UEIPJHHLOSFGGH-FRYIKTPZSA-N 306.490 4.859 0 1 DJAF O=C1[C@]2(CC[C@]13C[C@@H]3c1ccc(F)cc1)C[C@H]2c1ccc(F)cc1 203695139 JYSHBIPHYRHWJY-KOUHRCEDSA-N 324.370 4.975 0 1 DJAF Cc1c(-c2ccc3c(c2)OCO3)oc2ccc([C@@H](C)[C@H](C)O)cc12 238748435 WRKJXAHYNKNVGD-AAEUAGOBSA-N 324.376 4.621 0 1 DJAF Cc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1 299852047 MOKKZCCTNRQAHN-UHFFFAOYSA-N 318.405 4.805 0 1 DJAF COc1ccc(-c2nc3cccc(C)c3[nH]2)c(C(F)(F)F)c1 587098057 QELGOOPWTLQULE-UHFFFAOYSA-N 306.287 4.566 0 1 DJAF Fc1ccc2c(-c3nc4ccc5ncccc5c4[nH]3)coc2c1 587175095 PKBAEGJANSUSQF-UHFFFAOYSA-N 303.296 4.663 0 1 DJAF COc1ccccc1-c1ccc(-c2nc3ncc(C)cc3[nH]2)cc1 587933178 UWWVHLUJJHVJGQ-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF Cc1ccccc1[C@@]1(C2CCC2)NCCc2cc(Cl)ccc21 963391028 OSYOYZYLOAMCSN-HXUWFJFHSA-N 311.856 4.838 0 1 DJAF CCCCCCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@H]1CCC)[C@@H]23 2356747694 QXUSRABKFDDDPY-MUIFIZLQSA-N 303.494 4.553 0 1 DJAF CCc1c(C(=O)O)ccc2c1CC[C@H]1C(C)(C)CCC[C@@]21C 13400010 REZJTIQZMQUTIO-PXNSSMCTSA-N 300.442 4.977 0 1 DJAF biogenic,in-vitro CC(C)=CCc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O 14610071 WBSCSIABHGPAMC-UHFFFAOYSA-N 310.349 4.725 0 1 DJAF endogenous,in-man Cc1ccnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 28972807 NDSSZZIINCIIEA-UHFFFAOYSA-N 312.756 4.556 0 1 DJAF C[C@@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 82035211 OUSYQBSJZLHBEK-YLWSIBBNSA-N 320.517 4.531 0 1 DJAF C[C@H]1C[C@@H](Nc2cncc(Oc3ccccc3)n2)CC(C)(C)C1 82068707 YQYVYIMPKQTPDE-LSDHHAIUSA-N 311.429 4.896 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)C[C@@H]2CC[C@@H]1N2C 169301816 WZYNIEYWUWEBLZ-HLNWXESRSA-N 313.485 4.530 0 1 DJAF Cc1ccc(-c2csc3c(O)nc(NC(C)(C)C)nc23)cc1 299865184 SPYQQKSAWIPFGX-UHFFFAOYSA-N 313.426 4.583 0 1 DJAF O=C1c2ccccc2-c2c(C3CCCC3)cnc3ccc(O)c1c23 586991166 KYZFOSWXZUHWOD-UHFFFAOYSA-N 315.372 4.809 0 1 DJAF Clc1ccccc1CCc1nc2cnc3ccccc3c2[nH]1 587059381 QWQLMZJVRHIISN-UHFFFAOYSA-N 307.784 4.550 0 1 DJAF COc1c(F)ccc(F)c1-c1nc2ccc(C(C)(C)C)cc2[nH]1 587133249 QUNDHXJBRNRSJT-UHFFFAOYSA-N 316.351 4.814 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1oc3ccc(C)cc3c1C)O2 587412257 MOXKPUMJNGNQPD-GOSISDBHSA-N 321.376 4.647 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc3ccccc3o1)CC2=O 587481852 MXLKOZQIUSCOQU-IBGZPJMESA-N 322.360 4.797 0 1 DJAF CCOc1cc(-c2nc3ccc4c(c3[nH]2)CCCC4)ccc1C 587779227 ZEUVXVYHQLBWHB-UHFFFAOYSA-N 306.409 4.816 0 1 DJAF CCCCc1ccc(-c2nc(C)c(-c3ccnc(N)n3)s2)cc1 653813314 QFLXHXZLICZABS-UHFFFAOYSA-N 324.453 4.500 0 1 DJAF C[C@@]1(c2cc3ccccc3o2)c2c(F)cccc2C[C@@H]2CCCN21 963117361 ZAOSFHOWGKMZDO-HRAATJIYSA-N 321.395 4.856 0 1 DJAF CC1=CCC[C@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC1 2356391542 RNHBMSIUCQRLPS-ZYSHUDEJSA-N 318.457 4.616 0 1 DJAF CC=C(C)C(=O)OC[C@H]1CC[C@H](C(C)C)c2cc(C)c(O)cc21 2356518600 VWGRLMRANJKGMI-HZPDHXFCSA-N 316.441 4.827 0 1 DJAF C[C@@H]1C[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356708492 RQHXQDMMFYGKGP-DJGLVPNLSA-N 304.474 4.976 0 1 DJAF Cc1ccccc1[C@H]1N[C@H](c2ccccc2C)[C@@H](C)C(=O)[C@@H]1C 2335040 GZFSBHPTKSDFKX-YKCBXCCJSA-N 307.437 4.530 0 1 DJAF C=C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 3849911 CKYVWTCPDMRECD-GGGZUALOSA-N 316.485 4.515 0 1 DJAF biogenic CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C2 3992528 XEJHUBFVQWSNJW-WSTZPKSXSA-N 302.458 4.517 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5occc5C[C@@]43C)[C@@H]1CC[C@@H]2O 13651799 UUIOUWUAYNUKCZ-DGWDJNBYSA-N 314.469 4.598 0 1 DJAF CCC[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1 13682220 OVEGFFRUJIZDSI-HNNXBMFYSA-N 314.256 4.831 0 1 DJAF Nc1sc(-c2ccccc2)cc1C(=O)c1ccc(Cl)cc1 19776168 RHKSBBGKNMVTEV-UHFFFAOYSA-N 313.809 4.882 0 1 DJAF CN(C)CCSc1nc2ccccc2cc1-c1ccsc1 26296616 FMABGHLQPXIHQQ-UHFFFAOYSA-N 314.479 4.617 0 1 DJAF CC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 27434211 VRRHHTISESGZFN-KTIPNOMGSA-N 312.453 4.644 0 1 DJAF C[C@H](Sc1nc(N)cc(Cc2ccccc2)n1)c1ccccc1 49048146 HLOXLCZLOXTCBJ-AWEZNQCLSA-N 321.449 4.503 0 1 DJAF Cc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12 49068866 KJQCJXUDPPZASI-OAHLLOKOSA-N 324.493 4.861 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C(CC)CC)cc2)C[C@H]2CC[C@H]1N2 195183800 XRABBHXHIQAWAC-ANTGDGSKSA-N 313.485 4.793 0 1 DJAF Cc1ccnc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc12 587056075 YPNSBTIWLPGCSN-AATRIKPKSA-N 304.180 4.744 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(Cc1ccccc1)CC2=O 587478112 BALUEAVJHWFDLI-OAQYLSRUSA-N 324.420 4.701 0 1 DJAF O=C1C[C@]2(CCCC[C@@H]2C2CC2)Oc2c1ccc1c2CCCC1 587520673 AFRNNBOPSVYDMZ-NQIIRXRSSA-N 310.437 4.870 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(Cc3ccc(Cl)s3)n1)O2 587876678 TYTUCBMFNPQHTC-UHFFFAOYSA-N 306.749 4.558 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(Cl)cc2[nH]1 587934330 JSMKXPOQMYIJPP-UHFFFAOYSA-N 324.811 4.797 0 1 DJAF CCN(Cc1ccccc1)C(=O)Nc1cccc2ccc(O)cc12 13589056 CXHBPZXJTRSPFC-UHFFFAOYSA-N 320.392 4.599 0 1 DJAF CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CCc1ccccc1 13800792 MUSFCRGEWKAWEE-FSSWDIPSSA-N 323.480 4.596 0 1 DJAF in-vivo CC(C)c1cc2c(cc1O)[C@]1(C)C(=O)CCC(C)(C)[C@@H]1CC2 14442344 WKKMTHCZFRDRBV-PXNSSMCTSA-N 300.442 4.725 0 1 DJAF biogenic CN(C)[C@H]1CCN2c3ccccc3Sc3ccc(Cl)c1c32 28010106 YEJAVMPKLZJKGK-ZDUSSCGKSA-N 316.857 4.949 0 1 DJAF CCOC(=O)c1oc2cc(C3CCCCC3)cc(O)c2c1C 28363674 LRYTWXKYBOAXEC-UHFFFAOYSA-N 302.370 4.671 0 1 DJAF CC(=O)c1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1S2 40511698 DCAQTZFBQRYLGZ-PXNMLYILSA-N 323.461 4.737 0 1 DJAF CC1(C)C[C@H](O)C[C@](C)(CNc2ccccc2C(F)(F)F)C1 84614690 YCXXTXOBJYSQOU-LRDDRELGSA-N 315.379 4.695 0 1 DJAF C[C@H]1[C@@H]2Cc3ccc(F)cc3[C@]1(C)CCN2Cc1ccccc1 100719694 GMSWWAYLXZJZCL-ONGXBYRLSA-N 309.428 4.550 0 1 DJAF CCn1s/c(=N/c2ccc(Cl)cc2)nc1-c1ccccc1 103190190 JKCLMMSEEYJRAM-FBMGVBCBSA-N 315.829 4.517 0 1 DJAF Clc1cccc(C2(c3nc4cc5ccccc5cc4[nH]3)CC2)n1 587084127 GXIATFRSEBEGQD-UHFFFAOYSA-N 319.795 4.844 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(Cl)cc2[nH]1 587155847 NJYVPAJSCCVQLF-CQSZACIVSA-N 304.752 4.886 0 1 DJAF COc1ccc([C@@H](C)c2cc3c4c(cccc4n2)CC3)cc1OC 587212473 AGRXTWGBVRHHDI-CYBMUJFWSA-N 319.404 4.502 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(N)cc3)c(CC(=O)O)c2c1 587644029 ZGDDNJBAWLBEEF-LBPRGKRZSA-N 322.408 4.558 0 1 DJAF Fc1cnc(Cl)c2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc12 587968541 UINGWIYOSFBYJA-UHFFFAOYSA-N 317.795 4.590 0 1 DJAF Cc1cncc([C@H]2c3ccsc3CCN2Cc2ccco2)c1C 962707172 HXBJFSWXGYLTSZ-LJQANCHMSA-N 324.449 4.501 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCOC)c1ccccc1 963256457 CGCNRCWVHSJYRZ-XMSQKQJNSA-N 323.480 4.623 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3CO[C@H](O)[C@H]3[C@@H]21 2356391757 CHAVWXSUVDIUSK-XCZFOBESSA-N 302.458 4.616 0 1 DJAF CC(C)C=Cc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O 2356686576 KMSIOVRZJTULCD-UHFFFAOYSA-N 310.349 4.886 0 1 DJAF CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1cc[nH]n1 13472100 UFPOHPXAWXBMAD-UHFFFAOYSA-N 306.433 4.600 0 1 DJAF CC[C@H]1CC(C)(C)Nc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21 13778387 KXRGUCHKDGYOHL-VIFPVBQESA-N 324.346 4.635 0 1 DJAF COc1cccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)c1 28710716 OKCAQGVAJPSDPG-UHFFFAOYSA-N 316.360 4.672 0 1 DJAF Clc1ccc([C@H](NCc2ccccc2)c2cccnc2)cc1 72103857 HAELQGQVVUKSQY-IBGZPJMESA-N 308.812 4.614 0 1 DJAF CCCCC[C@H](C)NCc1nc(-c2ccc(OC)cc2)oc1C 72184282 ZLRWOFXEEUZVRK-AWEZNQCLSA-N 316.445 4.717 0 1 DJAF Cc1ccc(-c2cc(N[C@H]3CCc4ccccc43)ncn2)cc1 82161255 XAEYLWKHNAUKRE-SFHVURJKSA-N 301.393 4.551 0 1 DJAF Cc1cc2nc(CNc3ccccc3Cl)[nH]c2cc1Cl 587060752 UBIZQSLVNZWBFB-UHFFFAOYSA-N 306.196 4.790 0 1 DJAF O=C1C[C@H](CCCC(F)(F)F)Oc2c1ccc1c2CCCC1 587497103 FMOYLNLKTLGCGG-LBPRGKRZSA-N 312.331 4.632 0 1 DJAF O=C1C[C@@H](CCc2ccc(F)cc2)Oc2c1ccc1c2CCCC1 587510224 VTPTXNKIYUZYIB-QGZVFWFLSA-N 324.395 4.671 0 1 DJAF CO[C@@H](C)c1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2N)cc1 587631869 YAPRNFIBQAKHIR-VIFPVBQESA-N 318.779 4.917 0 1 DJAF Fc1ccc(F)c(-c2csc(-c3ccc(Cl)nc3)n2)c1 587922222 NJPDAXPXPSZBNS-UHFFFAOYSA-N 308.740 4.804 0 1 DJAF COc1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(OC)c1 587922634 GGALBINQVPFOCK-UHFFFAOYSA-N 315.369 4.633 0 1 DJAF CCCNC(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1 28334675 SJXGUQKJLKHEQE-UHFFFAOYSA-N 324.811 4.695 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2ccc(C)c(OC)c2)n1 72181950 JONBCNZUZDLQCC-HNNXBMFYSA-N 316.445 4.717 0 1 DJAF Cc1ccncc1-c1nc(C)c2c(C)nc3ccc(Cl)cc3n12 73157677 AQRCAEFOEVCQPT-UHFFFAOYSA-N 322.799 4.523 0 1 DJAF C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O)CC(=O)O 85842004 DOBDLNYZSBEFBD-BAIJGVNGSA-N 324.505 4.871 0 1 DJAF CCn1ccc2c3c(OC)cc(-c4ccccc4)nc3ccc21 473117238 YBNOUGCGLXCQLO-UHFFFAOYSA-N 302.377 4.885 0 1 DJAF CCc1ccc(-c2nc(-c3nc4cncc(C)c4[nH]3)cs2)cc1 587015760 JXUFWAGLBGOIFL-UHFFFAOYSA-N 320.421 4.619 0 1 DJAF COc1cc2c3c(c1)O[C@](C)(CCC1CCCCC1)[C@@H](C2)C3=O 587445702 MZOAWRBNVBPRKP-OXJNMPFZSA-N 314.425 4.562 0 1 DJAF CSc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530288 BVBMKJHGIJLKQO-IBGZPJMESA-N 324.445 4.994 0 1 DJAF CCc1ccc(C(=O)CCc2nc3cccc(Cl)c3[nH]2)cc1 587955524 MCQDYEJLIIQCOY-UHFFFAOYSA-N 312.800 4.594 0 1 DJAF CCO[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 653776571 QKJKESPDFKHBGZ-HNNXBMFYSA-N 324.207 4.710 0 1 DJAF CCCN1[C@@H](C2(CCOC)CCC2)c2ccccc2C[C@H]1C 963239039 IVSFDUBLJWQDNA-VQIMIIECSA-N 301.474 4.591 0 1 DJAF C[C@H]1C[C@@H](C(=O)Nc2nc3cccc(F)c3s2)CC(C)(C)C1 1857652517 CRCIJIKCRIRANW-WDEREUQCSA-N 320.433 4.836 0 1 DJAF CC=Cc1ccc2oc(-c3c(O)cc(OC)cc3OC)cc2c1 2356631366 ZVUKDEUIFQUXQP-UHFFFAOYSA-N 310.349 4.856 0 1 DJAF CC1=CC[C@]2(C)CCC3=C(C)CO[C@H](C[C@H](C)CC(=O)C1)[C@@H]32 2356804195 XRZOXBLSZXLELA-LMFCIFFHSA-N 302.458 4.844 0 1 DJAF CNCC[C@H](Oc1cccc2ccccc12)c1ccc(C)cc1 13588077 BBPHSCYBCPQBRH-FQEVSTJZSA-N 305.421 4.878 0 1 DJAF C1=C(c2ccc(-c3ccccc3)cc2)N2CCN=C2c2ccccc21 13740231 ODUACGSWQIDXJW-UHFFFAOYSA-N 322.411 4.928 0 1 DJAF CC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1 34751358 MZOPYCTWWREEMP-UHFFFAOYSA-N 316.360 4.547 0 1 DJAF Cc1ccc(O[C@H](CCn2ccnc2)c2ccc(C)cc2)cc1 40393921 BENZUTZXPHHDNV-HXUWFJFHSA-N 306.409 4.710 0 1 DJAF Cc1nc2ccccc2cc1-c1nnc([C@@H](C)c2ccccc2)o1 103272061 YALDZDJYXZMWQI-ZDUSSCGKSA-N 315.376 4.745 0 1 DJAF COc1ccc(-c2nc3cccnc3n2C2CCCCC2)cc1 299819918 CTKREUKSROMEQV-UHFFFAOYSA-N 307.397 4.612 0 1 DJAF CC(C)Oc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586889234 LWOSUSYGBKRLIS-LAUBAEHRSA-N 318.420 4.722 0 1 DJAF CC(C)(C)c1cccc2nc([C@@H](O)c3ccccc3Cl)[nH]c12 587059521 RPNXCQKVTSXUQW-INIZCTEOSA-N 314.816 4.596 0 1 DJAF O=C(c1c(C2CC2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587630202 VLZXFUUCYCGYPH-UHFFFAOYSA-N 305.658 4.583 0 1 DJAF Fc1ccc2[nH]c(-c3ccccc3)c(-n3ccnc3)c2c1Cl 587632117 PGKARNITNWJLET-UHFFFAOYSA-N 311.747 4.813 0 1 DJAF COc1cccc(-c2nc3cccnc3c3c2Cc2ccccc2-3)c1 1772639115 HHPBXIIMDJGMKH-UHFFFAOYSA-N 324.383 4.877 0 1 DJAF c1cc(-c2nc3ccc4n[nH]cc4c3c3c2CCCC3)cs1 1857543764 WEVQTTVCMOMHBC-UHFFFAOYSA-N 305.406 4.718 0 1 DJAF C[C@@H]1CC(=O)O[C@]12C[C@@H]1[C@](C)(CC[C@H]3C(C)(C)CCC[C@@]31C)O2 2356499751 KAGCRWLNBYIZTL-LUCRAQOWSA-N 320.473 4.687 0 1 DJAF CC=CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@H](C)C[C@@H]1C 2356594801 IWYMSCITVORDAJ-LZLYRXPVSA-N 308.462 4.840 0 1 DJAF C[C@]12CC[C@]3(CS3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356606854 GXTQNPGSFWVXDC-FLSWDFCDSA-N 320.542 4.876 0 1 DJAF CC(C)c1cccc(-c2csc([C@](C)(O)c3ccncc3)n2)c1 61906535 GGUMBQSDPHQAQV-LJQANCHMSA-N 324.449 4.584 0 3 DJAF COc1cc(/C=C/c2ccc(O)cc2)cc(O)c1CC=C(C)C 208007389 RHQKGEKHZVAFRO-AATRIKPKSA-N 310.393 4.786 0 1 DJAF c1ccc(-c2cc(-c3ccccn3)c3c(n2)-c2ccccc2C3)nc1 299820712 IHMOIIIFSJVKSB-UHFFFAOYSA-N 321.383 4.777 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(C)cc(C)c3[nH]2)s1 587014256 KGMJPOBCPJOSKN-GFCCVEGCSA-N 315.442 4.709 0 1 DJAF c1ccc(-c2nc3cccc4c3c(c2[C@H]2CCOC2)CC4)cc1 587215963 QFICTWYNBSDOOQ-INIZCTEOSA-N 301.389 4.504 0 1 DJAF COc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(OC)c1C 587787558 LNEWZGQBKCABSK-UHFFFAOYSA-N 324.424 4.853 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCCc1ccccc12 963230269 PCTJUAJTUSYNHX-JTSKRJEESA-N 305.465 4.923 0 1 DJAF CC=CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@H](C)C[C@H]1C 2356594800 IWYMSCITVORDAJ-JFIYKMOQSA-N 308.462 4.840 0 1 DJAF Cc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1 6522785 HRQKATLKWZKTOX-UHFFFAOYSA-N 324.401 4.613 0 1 DJAF FC(F)(F)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1 26674704 GFAORPLVFWRVNE-ZWKOTPCHSA-N 317.354 4.988 0 1 DJAF Cc1cccc(-n2nc(C)c3c(Cl)nc4ccccc4c32)c1 26746546 OMYBDFUBRCEEPA-UHFFFAOYSA-N 307.784 4.844 0 1 DJAF Cn1ccc2cc([C@@H](c3ccc(Cl)cc3)n3ccnc3)ccc21 28569885 VNFPRMIGPHPSDX-LJQANCHMSA-N 321.811 4.666 0 1 DJAF Clc1cccc(-c2nc3ccc(N4CCCCC4)nc3o2)c1 96911331 VMGMBMKDGCPCOA-UHFFFAOYSA-N 313.788 4.534 0 1 DJAF c1ccc2c3c([nH]c2c1)[C@]12CCCC[C@@H]1[C@H](C3)N(CC1CC1)CC2 118052703 MMGJNINGVUMRFI-CBQOVEMMSA-N 320.480 4.636 0 1 DJAF in-man Cc1ccc(C)c(Cc2nc3ccc4nc(C)ccc4c3[nH]2)c1 587958433 BRRGYFCAHZOBBJ-UHFFFAOYSA-N 301.393 4.627 0 1 DJAF N=C(/C=C/c1ccccc1)NCc1cccc(Cl)c1Cl 13487825 NJOJLSWUQNMZBT-MDZDMXLPSA-N 305.208 4.774 0 1 DJAF O=C(NCC1(c2ccccc2)CCCCC1)Nc1ccccc1 13833471 MUOLSUHKNWPWAP-UHFFFAOYSA-N 308.425 4.710 0 1 DJAF CN(C(=O)C1(c2ccccc2)CCCC1)c1ccccc1Cl 49050725 WEMZZMVVMKNCSX-UHFFFAOYSA-N 313.828 4.815 0 1 DJAF Clc1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1N2 49778194 AIPDTAGTECXKTJ-UHFFFAOYSA-N 311.816 4.961 0 1 DJAF Cc1cc(C)c(NCC[C@@H]2CCCN3CCCC[C@H]23)c(C)c1 53314444 CUVWKWHSKBVGCG-RBUKOAKNSA-N 300.490 4.678 0 1 DJAF CC(C)Cc1ccc([C@@H](C)C(=O)C2SCCCS2)cc1 64499242 MMUMATXYXOEJGR-CYBMUJFWSA-N 308.512 4.754 0 1 DJAF Clc1cc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c(Cl)n1 587043160 PPCKUQSQWJXQDT-JTQLQIEISA-N 322.220 4.654 0 1 DJAF Clc1cccc(Cl)c1[C@@H]1C[C@H]1c1nc2cnccc2[nH]1 587051858 UOJHZKYXFRVXLG-RKDXNWHRSA-N 304.180 4.536 0 1 DJAF CC/C=C/C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817244 AOTLFARHYYLNTJ-TXYLHXBASA-N 312.226 4.520 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CC(C)(C)C)N1 587820678 PYSKJBFIWFACMG-OTYXRUKQSA-N 314.242 4.600 0 1 DJAF Fc1ccc(F)c(-c2csc(-c3ccc4c(c3)CCO4)n2)c1 587922187 LJNPGNQBYFERME-UHFFFAOYSA-N 315.344 4.690 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(SC)cc2[nH]1 587933299 VXZQLNNNTNKTKH-AUUYWEPGSA-N 324.449 4.739 0 1 DJAF O=C(Nc1cc(O)cc(Cc2ccccc2)c1)C1CCCCC1 1857650059 WHAITMBYMPMTNA-UHFFFAOYSA-N 309.409 4.502 0 1 DJAF CC=Cc1ccc2c(c1)[C@@H](C)[C@@H](Cc1ccc(OC)c(OC)c1)O2 2356340433 OXFPRUTZCQGBOB-JLTOFOAXSA-N 324.420 4.844 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 14768493 AOHUEFCBXPOOLQ-JXFKEZNVSA-N 300.442 4.725 0 1 DJAF biogenic Cc1ccc(Oc2c(C)cc(Cl)cc2C)c(CC(=O)O)c1 28767727 MXSIYLAMHYKQNW-UHFFFAOYSA-N 304.773 4.685 0 1 DJAF COc1ccc(CNc2ccnc3oc4ccccc4c23)cc1 64559365 MNMQBQOLMHVBJT-UHFFFAOYSA-N 304.349 4.602 0 1 DJAF CCOc1cccc(-c2nc(CN[C@H](C)c3ccccc3)co2)c1 72186461 YXVWSYVJWSNONK-OAHLLOKOSA-N 322.408 4.591 0 1 DJAF Fc1cc(F)cc(-c2cc(N[C@H]3CCc4ccccc43)ncn2)c1 82162005 XXUILZGBOFXZDR-KRWDZBQOSA-N 323.346 4.521 0 1 DJAF O=C(O)CCCC/C=C\C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1cccnc1 169312000 NRVPPQKYPDXKRA-BWQJATEHSA-N 313.441 4.803 0 1 DJAF C[C@@H]1[C@H]2Cc3ccc(F)cc3[C@@]1(C)CCN2Cc1ccccc1 169339365 GMSWWAYLXZJZCL-LPTQZCDUSA-N 309.428 4.550 0 1 DJAF CCCCn1cc(C(=O)c2ccccc2OC)c2ccccc21 200605128 VXEFELOAOCLJFI-UHFFFAOYSA-N 307.393 4.681 0 1 DJAF C[C@H]1[C@H]2Cc3ccccc3[C@@]1(C)C[C@H](CCc1ccccc1)N2C 253632596 AZVXVOCZMFYIKN-BPCBYJRWSA-N 319.492 4.842 0 1 DJAF Cc1cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2cc1Cl 586885721 NNKQTEHYRJGDPS-LIRRHRJNSA-N 308.812 4.896 0 1 DJAF CCc1ccc(-c2nc(-c3nc4ccc(O)cc4[nH]3)cs2)cc1 587015391 CEHMHSUJFPBZIC-UHFFFAOYSA-N 321.405 4.621 0 1 DJAF Cc1ccc(-c2ccc(F)cc2)c(NCCCn2ccnc2C)c1 1772586436 YURRZHMAFDMGKB-UHFFFAOYSA-N 323.415 4.808 0 1 DJAF Cc1ccc(Nc2nc3c(s2)[C@@H](OC(C)C)CCC3)cc1 1857649882 ZKENISKSZVPGLX-HNNXBMFYSA-N 302.443 4.998 0 1 DJAF Cc1ccc(Nc2nc(SCC3CCCCC3)n[nH]2)cc1 14964125 HSCLFMLCXGYQLZ-UHFFFAOYSA-N 302.447 4.529 0 1 DJAF COc1ccc(Cc2oc3c(Cl)ccc(O)c3c2C)cc1 28219076 BNMUOPQIDQSEFF-UHFFFAOYSA-N 302.757 4.700 0 1 DJAF CCCCC1CCC(c2nc3cc4c(cc3[nH]2)OCCO4)CC1 31943948 CKGSUIWEWRSNQK-UHFFFAOYSA-N 314.429 4.798 0 1 DJAF C[C@H]1CC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21 34311505 KDJVKWYVUGSJQR-NSHDSACASA-N 314.816 4.772 0 1 DJAF CC(C)c1ccc(-c2cc(NCCc3ccccc3)ncn2)cc1 82160474 WCSAVSVLGMPWCM-UHFFFAOYSA-N 317.436 4.922 0 1 DJAF CCC(=O)c1c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c1O 299828802 WVGWPDURJCRXLT-UKTHLTGXSA-N 318.413 4.631 0 1 DJAF Fc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1 299851085 DZNPBSFQHHTVEI-UHFFFAOYSA-N 322.368 4.636 0 1 DJAF c1cnc2ccc3nc([C@@]45CCC[C@H]4[C@H]4CC[C@H]5C4)[nH]c3c2c1 586890793 PGODMJUDQAZZDA-FCMVICDYSA-N 303.409 4.579 0 1 DJAF CCC(=O)[C@@H](C)CCCC=CC[C@@H](O)C=Cc1csc(C)n1 2356332668 HYNDSRJYSBDNCW-WMLDXEAASA-N 321.486 4.557 0 1 DJAF CC(=CCC[C@H](C)[C@H]1CC[C@@H](C)c2ccc(C(=O)O)cc21)CO 2356809728 ASLLTPUQYLADFR-ZMSDIMECSA-N 316.441 4.721 0 1 DJAF O=C(c1cc(Cl)c(Cl)[nH]1)c1cc(Cl)cc(Cl)c1O 6091196 WEZZHODHNYWVJY-UHFFFAOYSA-N 324.978 4.565 0 1 DJAF biogenic,in-vitro C[C@]12CCCC[C@@H]1C[C@](O)(C#Cc1ccccc1Cl)CC2 6200078 LTOVIKQQHXWDIZ-QRQLOZEOSA-N 302.845 4.803 0 1 DJAF biogenic CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2)C1 13581257 OYEKUFKQGCYWCG-LJQANCHMSA-N 309.453 4.779 0 1 DJAF in-vivo COc1cccc2c1[C@H]1CCN([C@H](C)c3ccccc3)[C@H]1CC2 13826541 CNUOCCQKLNCSJD-MNEFBYGVSA-N 307.437 4.561 0 1 DJAF C[C@]12CC[C@H]3[C@H](CC[C@H]4Cc5occc5C[C@@]43C)[C@@H]1CC[C@@H]2O 27424288 UUIOUWUAYNUKCZ-IYRCEVNGSA-N 314.469 4.598 0 1 DJAF Cc1c(COc2nc3ccccc3o2)cccc1OCC(C)C 27433664 CKNNUHOGVSMTNY-UHFFFAOYSA-N 311.381 4.750 0 1 DJAF CN1CCC2(CC1)S[C@H](c1cccc(F)c1)c1ccccc12 27876256 ODYACZGTXLYURO-GOSISDBHSA-N 313.441 4.583 0 1 DJAF O=C(O)c1ccc(NCCCCCCCc2ccccc2)cc1 29203075 QWUMPYQNEHASHU-UHFFFAOYSA-N 311.425 4.990 0 1 DJAF Cc1ccnc([C@H](C)c2c(CCN(C)C)sc3ccccc23)c1 38278171 HFLPUFFCCFMOMB-HNNXBMFYSA-N 324.493 4.861 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@]1(C)[C@]2(C)CCC[C@@]1(C)C(N)=O 66098608 SIXVQHIRXMPXGZ-QHAWAJNXSA-N 313.485 4.696 0 1 DJAF CCCCC[C@@H](O)c1nnc(Nc2ccccc2Cl)s1 82078278 OXXGCYHTSCOBRE-GFCCVEGCSA-N 311.838 4.549 0 1 DJAF CCOc1ccc(-c2cc(NC3CCC(C)CC3)ncn2)cc1 82160602 CFQGYYLKIXTDGQ-UHFFFAOYSA-N 311.429 4.533 0 1 DJAF CCOc1ccc(-c2cc(N[C@H]3CCCC[C@H]3C)ncn2)cc1 82162211 UBABTOOFCCSZGB-PBHICJAKSA-N 311.429 4.533 0 1 DJAF CN1[C@@H]2CCC[C@@H]1[C@@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)C2 135956860 IYBKEDHHRDRBQJ-NCYKPQTJSA-N 319.448 4.526 0 1 DJAF CC/C=C/C/C=C\C/C=C/C[C@@H](O)/C=C/C=C/CCCC(=O)O 230121883 OXOPDAZWPWFJEW-MWSMOKEXSA-N 318.457 4.964 0 1 DJAF in-man C/C1=C/CC[C@](C)(O)/C=C/C[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 238735041 AOQMWFKDNPIGHO-UCLSQTDZSA-N 306.490 4.783 0 1 DJAF C/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@H](O)/C(C)=C/CC1 238774417 VVZAWRAWPMNAAR-WKLPUWINSA-N 306.490 4.617 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255280945 XMRPGKVKISIQBV-QTAXEDJGSA-N 316.485 4.803 0 1 DJAF O=C(Cc1ccc(C(F)(F)F)cc1)c1coc2ccccc12 315873348 ZDEQVNMKSOSQFP-UHFFFAOYSA-N 304.267 4.877 0 1 DJAF Cc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883352 IVQOLGAPMNTLOC-RSLFNQERSA-N 300.833 4.993 0 1 DJAF Cc1ccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2c1 586898654 RNCCKEHRAWWCBM-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF Cc1cnc(Cl)c2[nH]c(-c3csc4ccc(O)cc34)nc12 587032415 KEVOBFFXNUXZMP-UHFFFAOYSA-N 315.785 4.507 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CCC[C@@]1(C)CO)O2 2356570965 BFJMMMAQWMCVJR-AABGKKOBSA-N 302.458 4.692 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2C[C@H]2[C@](C)(CC=CC(C)(C)O)CC1 2356623469 IHSCKGWZAXSIOS-LFGUQSLTSA-N 306.490 4.617 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 263591537 NJLJJFIONZORRL-UGGHSASASA-N 314.469 4.724 0 3 DJAF N=C(/C=C/c1ccccc1)NCc1cc(Cl)ccc1Cl 13487826 IWCAMQMPTNFBOA-RMKNXTFCSA-N 305.208 4.774 0 1 DJAF Cc1cccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1 13833016 GFAIEOUMNCNUKZ-PGRDOPGGSA-N 323.480 4.543 0 1 DJAF C[C@]12N[C@H](Cc3ccc(SC(F)(F)F)cc31)c1ccccc12 27894147 KQGHDHYNEHDWBY-HZPDHXFCSA-N 321.367 4.762 0 1 DJAF CCN(CC)Cc1ccc(NCCc2c[nH]c3ccccc23)cc1 96914949 LYLJFZMDWSAZSK-UHFFFAOYSA-N 321.468 4.664 0 1 DJAF Fc1cc(F)c2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc2c1 587085268 PVHWRGJRQRHBEO-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)sc3ccccc13)O2 587411569 DNLVBJGJPQKRND-MRXNPFEDSA-N 323.417 4.807 0 1 DJAF Cc1c(-c2ccc(OCC(F)F)cc2)[nH]c2cccc(F)c12 587633706 JSTOSBZAXIWFDE-UHFFFAOYSA-N 305.299 4.926 0 1 DJAF CCCC/C=C\c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587964730 BQWLTGNXMPKBEG-WAYWQWQTSA-N 319.277 4.815 0 1 DJAF C[C@H](N1Cc2ccccc2C1=S)C12CC3CC(CC(C3)C1)C2 1857641992 PWQMUSWXVANHQQ-IVKJLDKCSA-N 311.494 4.783 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(O)cc(C)cc4[C@@H]3CC[C@]12C 2356790158 FFWYHRPRHYSMPF-VDPHBXFDSA-N 312.453 4.762 0 1 DJAF CC(C)=CCC[C@]1(C)[C@@H](O)CC=C(C)[C@H]1CCC(C)=CCO 2356796006 MSCAHUWJHOYPHT-AABGKKOBSA-N 306.490 4.785 0 1 DJAF Cc1ccc2c(c1SC=CCl)C(=O)c1ccccc1C2=O 3845058 TWIUKFRNINBUOX-UHFFFAOYSA-N 314.793 4.573 0 1 DJAF biogenic CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 13467358 XMRPGKVKISIQBV-GUVFGCBPSA-N 316.485 4.803 0 1 DJAF C[C@H]1CCC[C@H](C)N1C(=O)c1cc2c(cn1)sc1ccccc12 26839700 OKJNPWYUEVVLKV-STQMWFEESA-N 324.449 4.853 0 1 DJAF Cc1cc(OCc2cccc(Cl)c2)cc(-n2ccnc2C)c1 36352027 WNBNWGJNGDVFAS-UHFFFAOYSA-N 312.800 4.722 0 1 DJAF Fc1ccccc1[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23 45384314 QADMAQZOUQCOPE-LJQANCHMSA-N 315.351 4.884 0 1 DJAF c1ccc(Cc2nc3ccccn3c2NC2CCCCC2)cc1 95561634 BRCCTTLEVIKKQQ-UHFFFAOYSA-N 305.425 4.670 0 1 DJAF CCN(CC)c1ccc2cc(-c3ccc(C)cc3)c(=O)oc2c1 146884107 NXSMMFAUBZCPPQ-UHFFFAOYSA-N 307.393 4.615 0 1 DJAF C/C1=C\CC[C@](C)(O)[C@@H]2C[C@H](/C=C(/C(C)C)CC1)[C@](C)(O)C2 238739651 KCJQGLUFFPAFEG-MVYWCGRISA-N 306.490 4.617 0 1 DJAF O=C1C[C@H](c2cccc(F)c2F)Oc2c1ccc1c2CCCC1 587500393 BIDWSKRJONWSOU-QGZVFWFLSA-N 314.331 4.550 0 1 DJAF Cc1cc(C)cc(C[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587520615 AAYXZBSXSWVJMO-SFHVURJKSA-N 320.432 4.759 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(C(F)(F)F)cc3)n1)O2 587874036 OOXWZLOPUDEKPV-UHFFFAOYSA-N 320.245 4.803 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cncc(Br)c3[nH]2)C1 587970030 XFORCVZUQUYIBP-NXEZZACHSA-N 322.250 4.650 0 1 DJAF C1=C[C@H]2CC[C@@H]1[C@H](c1c[nH]c3ccccc13)[C@H]2N1CCCCC1 27308836 RBUWJVDSTORLDM-XTCWOQMQSA-N 306.453 4.702 0 1 DJAF O=C(O)CCCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1c1cccnc1 29474757 NRVPPQKYPDXKRA-OGSLULRYSA-N 313.441 4.803 0 1 DJAF O=c1cc(-c2ccc(-c3ccccc3)cc2)oc2cc(O)ccc12 34424208 MJBRZBKZOVAHSO-UHFFFAOYSA-N 314.340 4.833 0 1 DJAF Nc1ncc(-c2ccc(-c3ccccc3)cc2)n1C1CCCC1 66104155 AABLZXVSOORENQ-UHFFFAOYSA-N 303.409 4.914 0 1 DJAF Cc1cc(C)c2c(c1)C(=O)C[C@@H](c1c[nH]c3ccc(O)cc13)S2 299837682 PCPNAHCUGCNBHW-SFHVURJKSA-N 323.417 4.910 0 1 DJAF Cc1cc(Cl)ccc1OCCCc1nc2cccc(F)c2[nH]1 587066046 GTCIWGZMVLWQGG-UHFFFAOYSA-N 318.779 4.675 0 1 DJAF Cc1ccc(/C=C\c2nc3c(C)cnc(Cl)c3[nH]2)cc1F 587146288 HOBDNDQVEFICSJ-WAYWQWQTSA-N 301.752 4.538 0 1 DJAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(C(C)(C)C)nc2[nH]1 587169543 YUAPZHJRDUXFAL-NSHDSACASA-N 313.376 4.535 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@](C)(C(C)C)C1)CC2=O 587486934 XVLUMSNAYJMIKG-UXHICEINSA-N 316.441 4.895 0 1 DJAF CC(C)(C)c1cc(-c2n[nH]c(=S)o2)cc(C(C)(C)C)c1O 13826634 NLPCADSXKOYQIB-UHFFFAOYSA-N 306.431 4.700 0 1 DJAF Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H]2CCCNC2)cc1 13862751 VMCOPKACEUYYIT-CYBMUJFWSA-N 312.363 4.580 0 1 DJAF C=C(c1ccccc1OCCc1ccc(Cl)cc1)n1ccnc1 28765390 JGFSVSVBBWKROI-UHFFFAOYSA-N 324.811 4.677 0 1 DJAF c1ccc([C@@H]2CN3CC[C@@H]4CCCC[C@@]43c3ccccc32)cc1 29236259 KOWRONVZDWPZLQ-VCOUNFBDSA-N 303.449 4.923 0 1 DJAF CC(=O)c1ccc(Nc2ccnc3ccc4[nH]ccc4c23)cc1 40872555 STPIPGQNQOEASR-UHFFFAOYSA-N 301.349 4.662 0 1 DJAF Cc1ccc(-c2ccc(C(=O)Oc3cncc(Cl)c3)o2)cc1 40953416 VTLDRSZXYSISAA-UHFFFAOYSA-N 313.740 4.523 0 1 DJAF CSc1nc(-c2ccc(C)cc2C)c2c(C3CC3)c[nH]c2n1 95573801 QJDAMQLBNPUDQJ-UHFFFAOYSA-N 309.438 4.841 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@@H]2CC[C@@H]1N2C 169306700 IPNBFKHSLCHSJS-RDAFOJIHSA-N 321.464 4.694 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13C[C@@](C)(CC[C@H]21)[C@H](CO)O3 238736098 GEUNSGFFCXHJOE-YDMLNEHTSA-N 306.490 4.549 0 1 DJAF C[C@@H]1CCc2sc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2C1 587033459 IROWKFGFBFWSJK-SSDOTTSWSA-N 321.808 4.604 0 1 DJAF CCC[C@@]1(CCc2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402351 CBCKZDAVDLIZJS-OAQYLSRUSA-N 323.436 4.714 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3ccccc13)CC2=O 587486672 SMGRZOOYCOZAMC-LJQANCHMSA-N 321.376 4.533 0 1 DJAF C[C@@]1([C@H]2C[C@H]3CC[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521335 BUYHLNYCFSFFNC-JDCXVWCVSA-N 310.437 4.726 0 1 DJAF O=C1C[C@H](c2sccc2Cl)Oc2c1ccc1c2CCCC1 587531034 IMYUYOUKSKBRLI-OAHLLOKOSA-N 318.825 4.987 0 1 DJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cccc(Cl)c2[nH]1 587932666 XRIXCUYSWZFFON-SGTLLEGYSA-N 312.800 4.670 0 1 DJAF Clc1cnc2[nH]c(Cc3ccccc3-c3ccccc3)nc2c1 587958435 BTSQAECCPYUUNZ-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF COc1ccc(-c2cc(C)ccc2OCc2ccccn2)cc1 1857649409 QDROWQCJSOJPJP-UHFFFAOYSA-N 305.377 4.645 0 1 DJAF COc1cc2c(cc1[C@@H](C)OC(=O)CC(C)C)C=CC(C)(C)O2 2356478669 MORVZXUBAOHUJH-CYBMUJFWSA-N 318.413 4.530 0 1 DJAF FC(F)(F)c1ccccc1[C@@H]1c2ccccc2[C@H]2NCCC[C@H]21 2017648 JVJAODDHUIXLQJ-RYQLBKOJSA-N 317.354 4.892 0 1 DJAF CN1CCC(O[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 28528275 FXWRKASJCPWVOU-LJQANCHMSA-N 315.844 4.540 0 1 DJAF CCCC[C@H]1CN(C(c2ccccc2)c2ccccc2)CC[C@@H]1N 28821789 OJLIZWWFCLNTKT-SFTDATJTSA-N 322.496 4.615 0 1 DJAF in-vivo O=C(CCCCCCc1ccccc1)c1nc(-c2ccco2)no1 40891600 DRXUVAUJQLMZPP-UHFFFAOYSA-N 324.380 4.706 0 1 DJAF CCCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(CC)s1 206843961 APIXBRWYSGGSPH-KRWDZBQOSA-N 314.454 4.677 0 1 DJAF Clc1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2Cl)cc1 328577296 JBYSHMJPLMNRKF-IIAWOOMASA-N 319.235 4.663 0 1 DJAF in-vitro CCCCCc1cc2c(-c3ccc(CN)cc3)cccc2[nH]c1=N 473112261 BYWLAMZEIJIRFU-UHFFFAOYSA-N 319.452 4.506 0 1 DJAF O=C1c2ccccc2-c2cc(-c3ccccc3)nc3ccc(O)c1c23 586992259 URUNMASDBFSDRQ-UHFFFAOYSA-N 323.351 4.819 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1C[C@H]3CC[C@H]1C3)CC2=O 587491741 YUTVVPRYMUHJBQ-SFZJTNDWSA-N 314.425 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccsc1Cl)CC2=O 587496686 ZYBBTPLGTMKGRV-AWEZNQCLSA-N 322.813 4.766 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(-c3c[nH]c(C(=O)OC)c3)c(C)c2c1 587643352 DIUQZFNGVGZGMC-NSHDSACASA-N 310.397 4.772 0 1 DJAF CC/C=C/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817587 CUBQAFVGKNLBFT-UDIXOPJFSA-N 324.237 4.686 0 1 DJAF Cc1cc(-c2nccc3c(Nc4ccccc4)c(N)oc23)ccn1 1857771733 AUYRXLGPFQBYPV-UHFFFAOYSA-N 316.364 4.524 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C 2356590378 LVKPPQBBMOFZSD-DKYLXPRQSA-N 316.441 4.617 0 1 DJAF c1ccc2sc(-c3csc(Nc4ccncc4)n3)nc2c1 45167932 YRAWGFMGIZRYGV-UHFFFAOYSA-N 310.407 4.558 0 1 DJAF Cc1ccccc1C(=O)N1CC[C@H]2C[C@@H]1c1cc(Cl)ccc12 61942402 GPVCYOUXOPGQIY-SCLBCKFNSA-N 311.812 4.723 0 1 DJAF COc1ccc(-c2nc(CN[C@H](C)CCCC(C)C)co2)cc1 72183855 CUUFMLYMBQNPLF-OAHLLOKOSA-N 316.445 4.655 0 1 DJAF Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3ccccc3)cc2)ccn1 103273538 QRVNQJAPKGISNG-INIZCTEOSA-N 316.404 4.799 0 1 DJAF Cc1ccc([C@@H]2c3c(C)noc3N=C3CC(C)(C)CC(=O)[C@@H]32)cc1 169690610 RXFKKSWJCDSNAU-QZTJIDSGSA-N 322.408 4.515 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255255995 ORNBQBCIOKFOEO-YCEXZFRFSA-N 316.485 4.515 0 1 DJAF Cc1ccc(C)c(OCCCOc2ccc(-n3cccc3)cc2)c1 473117170 XUWHHUMJAVBZSG-UHFFFAOYSA-N 321.420 4.942 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1ccccc1F 587629474 RJXOGGIJDKKRQD-UHFFFAOYSA-N 305.711 4.639 0 1 DJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(C)cc(C)c2[nH]1 587932775 ZJFYXZAGSXUWEH-QRWLVFNGSA-N 306.409 4.634 0 1 DJAF FC(F)(F)c1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587959788 HVZAKZFQVVNJAA-JSGCOSHPSA-N 316.326 4.928 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)Cc1cc(C)ccn1 963235624 XBXUIVQKHMVZFS-UTKZUKDTSA-N 308.469 4.505 0 1 DJAF c1coc([C@@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCCC[C@H]23)c1 1857556784 XMWHFJAOACPYRI-CDHQVMDDSA-N 309.409 4.793 0 1 DJAF CCO[C@H](c1ccc(Cl)cc1)[C@@H](SC(C)C)n1ccnc1 45356739 NDYIEXPEQXABQD-HZPDHXFCSA-N 324.877 4.955 0 1 DJAF C[C@H](Cc1ccccc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526819 SZIZVFWMYQNXGD-VFNWGFHPSA-N 320.432 4.778 0 1 DJAF CCC[C@H](C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587818737 JBMACSOBZSJYQJ-WMFXKJRFSA-N 314.242 4.600 0 1 DJAF C=CC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1 1857599265 PGJCDZLJDSGLIH-UHFFFAOYSA-N 320.417 4.529 0 1 DJAF CC(C)=CCCC(C)=CCOC(=O)C=Cc1ccc(O)cc1 2356662009 YFASDGOQOINOOM-UHFFFAOYSA-N 300.398 4.641 0 1 DJAF CN(c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1)C1CCCCC1 195386977 OWQFTFGHXKHFLC-QZTJIDSGSA-N 310.441 4.853 0 3 DJAF Cc1c(C)c2c(c(C)c1N)C[C@](C)(CSc1ccccc1)O2 13652076 JIVJQOIRHLYLOY-LJQANCHMSA-N 313.466 4.680 0 1 DJAF CCN1CC[C@@H]2c3ccc(C)cc3[C@@H](c3ccc(C)cc3)[C@@H]2C1 27859893 NAYNWOWBNYTNNA-CEMLEFRQSA-N 305.465 4.874 0 1 DJAF CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC(C)=O 29317201 NEZWJDLKFUFEJN-VQTLTRSMSA-N 324.461 4.590 0 1 DJAF CCCCOc1ccc(Nc2ccnc3ccc(N)cc23)cc1 29344072 OVEWSXLTJLRHKW-UHFFFAOYSA-N 307.397 4.740 0 1 DJAF CC(C)(N)c1cccc(C(F)(F)C(F)(F)c2ccccc2)c1 60222806 QGHFCTJCUCZMSJ-UHFFFAOYSA-N 311.322 4.764 0 1 DJAF CC(C)COCCCOc1ccc(Oc2ccccc2)cc1 103183381 YTPCHPWJAWCIKQ-UHFFFAOYSA-N 300.398 4.920 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@@]4(C)[C@@H]3CC[C@]12C 255259654 POWBIOMTXFDIOP-SGMGKIPOSA-N 317.517 4.562 0 1 DJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC3)c1 587364776 CWXNDGWHOGOQGU-UHFFFAOYSA-N 301.345 4.755 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2cc(Br)ncc2[nH]1 587966738 GJEZWWWLYRNTMD-XFFZJAGNSA-N 320.234 4.870 0 1 DJAF C/C(=C/c1nc2cc(Br)cnc2[nH]1)C1CCCCC1 587967400 JJJAHJROLULTNH-YFHOEESVSA-N 320.234 4.704 0 1 DJAF c1cc(-c2csc(Nc3ccc(-c4cnco4)cc3)n2)ccn1 621429220 FYPUSEYHKRXUOH-UHFFFAOYSA-N 320.377 4.604 0 1 DJAF CC[C@H](C)C[C@@]1(CC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962625073 MEBMKDALRUUBQA-AVYPCKFXSA-N 319.489 4.622 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](CCc2ccc(C)o2)N1 962950415 GNHBLSSBRCJWOM-LIRRHRJNSA-N 308.425 4.668 0 1 DJAF CC(=CC(=O)O)C[C@H](O)[C@@]1(C)[C@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 2356304785 AYRMPPMTOCHJTL-QBYKVAOYSA-N 320.473 4.567 0 1 DJAF Cc1cccc([C@@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 13800158 QUZUHAATFXSDLK-PJEZACDQSA-N 321.464 4.726 0 1 DJAF CCCO[C@@H](c1ccc(F)cc1)[C@@H](OC(C)(C)C)n1ccnc1 45358777 USWHCEOUZYZBSI-DLBZAZTESA-N 320.408 4.504 0 1 DJAF OCCCCC[C@@H](O)c1ccc(-c2ccc(F)cc2)cc1Cl 58581758 VPZUZUPBBIREGW-GOSISDBHSA-N 322.807 4.732 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(C(=O)O)CC[C@@H]12 238741994 ZLZZZLNMOSWQFS-CUDZTTRCSA-N 308.462 4.641 0 1 DJAF Oc1cccc(CCCCc2nc3ccc4c(c3[nH]2)CCCC4)c1 586896262 NMKVYIZPZVZPGE-UHFFFAOYSA-N 320.436 4.713 0 1 DJAF Cc1cc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c2cc1Cl 586904749 ZHLHCTSKVCKHBU-UHFFFAOYSA-N 314.772 4.612 0 1 DJAF Cc1c(Cl)ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c12 587160749 GAYMFVHFAQAUDZ-OLZOCXBDSA-N 300.764 4.935 0 1 DJAF Cc1cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2cc1Cl 587168931 OCSGENAFBREUGL-JTQLQIEISA-N 304.752 4.804 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(C)C)(c1cccs1)O2 587413897 QXEPEBNEUAOXFA-SFHVURJKSA-N 315.438 4.546 0 1 DJAF CCCC[C@@H](CC)[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587489956 QBUQTOFSQCVUGU-ACJLOTCBSA-N 304.430 4.895 0 1 DJAF CCCc1cccc(CCCCCCC(=O)N2CCCC2)c1 1857562297 PGDAQOCXEFRJRU-UHFFFAOYSA-N 301.474 4.755 0 1 DJAF CC1=CC[C@@H](C(C)C)C=C[C@@](C)(O)CC=C[C@@]2(C)CC[C@H]1O2 2356649423 LXTMIBQQMKEULI-ZRNYENFQSA-N 304.474 4.800 0 1 DJAF O=C(O)CCCCCCc1ccc(Cc2ccccc2)s1 13726542 GPRDFFQGJCBPMK-UHFFFAOYSA-N 302.439 4.917 0 1 DJAF CN1CCc2cc(Cl)c(O)cc2[C@@H](C2CCCCCC2)C1 27328661 YISAECOZKOOTOI-MRXNPFEDSA-N 307.865 4.588 0 1 DJAF CC(C)(C)c1ccc(-c2csc(CN)n2)c(C(C)(C)C)c1O 29339968 MKFVRGVJOUCGHE-UHFFFAOYSA-N 318.486 4.569 0 1 DJAF CC[C@@H]1CCCCN1c1cc(Oc2cccc(Cl)c2)ncn1 82067393 ZFJIINDWHWTRDE-CQSZACIVSA-N 317.820 4.691 0 1 DJAF CCCCn1cncc1-c1cccc(OCc2ccccc2)c1 103191986 LFPSOJONIMUQOK-UHFFFAOYSA-N 306.409 4.929 0 1 DJAF CC1=CC[C@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCO 142935277 PGWAWNXIWSYNAG-PIUDJOPYSA-N 308.506 4.555 0 1 DJAF CCCCn1c(/C=C/c2ccc(F)cc2)nc2ccccc2c1=O 299862956 ODPMZRAEQKVOEX-JLHYYAGUSA-N 322.383 4.506 0 1 DJAF Cc1c(O)c2ccccc2c2c1sc(=Nc1ccccc1)n2C 377612347 NHPSDKUWKAQZBT-UHFFFAOYSA-N 320.417 4.639 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2ccc(Cl)nc2[nH]1 586895849 AGGFABZXENVYEM-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1cnc(Cl)c2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c12 587032837 BIXIUVLIBSFIEI-MRVPVSSYSA-N 317.845 4.773 0 1 DJAF O=NCc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 587189652 DHTYNOMKHVYJIW-UHFFFAOYSA-N 305.259 4.515 0 1 DJAF Fc1ccc(Cl)c(F)c1-c1cc2c3c(cccc3n1)CC2 587210350 PQBVSDGFVIWFAY-UHFFFAOYSA-N 301.723 4.932 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]1c1ccccc1)CC2=O 587481622 NAMPOHOWYDYXOD-DYESRHJHSA-N 322.404 4.626 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](Cc1cc(C)cc(C)c1)CC2=O 587483702 RLUIAGSHECTYNC-INIZCTEOSA-N 324.420 4.538 0 1 DJAF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccoc2)n1 653752924 MXBVMFYVSTZBSZ-QGZVFWFLSA-N 305.381 4.535 0 1 DJAF Cc1cc2c(cc1F)[C@](C)(c1c(C)oc3ccccc13)NCC2 962149375 VQYYGBJQKFKSCY-HXUWFJFHSA-N 309.384 4.598 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccnn1C1CCCC1 963243885 UBPSJTAZJUFVHY-KKSFZXQISA-N 323.484 4.744 0 1 DJAF C[C@]1(C2CCCCC2)O[C@@]2(C3CCCCC3)CC[C@H]1[C@H](N)C2 2356737958 NMPKLEXXSBJBOW-NMLBUPMWSA-N 305.506 4.802 0 1 DJAF O=C(c1ccc(Cl)cc1)[C@@H](c1ccccc1)c1ccccn1 15782795 KRJOBKAPNACGBY-SFHVURJKSA-N 307.780 4.750 0 1 DJAF NCCCS[C@H]1c2ccccc2Oc2c(Cl)cccc21 25971222 IYPKULNNRAGJTB-INIZCTEOSA-N 305.830 4.617 0 1 DJAF O=[S@](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2)nc1 28889366 YFWOOEBYKGJCJO-HDFUYHJRSA-N 323.392 4.558 0 1 DJAF in-vivo CSc1ccc([C@H]2CN3CCC[C@H]3c3c(C)cccc32)cc1 36093108 XXJIJVCRQQOZNH-MOPGFXCFSA-N 309.478 4.999 0 1 DJAF Fc1ccc(COc2ccc(Cl)cc2C2CCNCC2)cc1 45286841 NSKFLKQWPVFAAE-UHFFFAOYSA-N 319.807 4.525 0 1 DJAF CC(C)(C)c1cccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c12 586880863 TZJSVJZJXLBYFL-QXMHVHEDSA-N 320.392 4.729 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2cccc(F)c2[nH]1 587061136 BBIUFTSJHHOQIN-ZDUSSCGKSA-N 304.752 4.886 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCC[C@@H](C)C1)CC2=O 587476681 ACXNBTUJMMFJSC-VFVRVIDISA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3ccccc13)CC2=O 587486669 SMGRZOOYCOZAMC-IBGZPJMESA-N 321.376 4.533 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3ccccc3[nH]1)CC2=O 587488075 XWSLEBAGCZPDPF-LJQANCHMSA-N 321.376 4.533 0 1 DJAF C[C@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587526011 UPTZMGPMLQARHP-QFIPXVFZSA-N 320.432 4.922 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3cccc(C)n3)c2c1 587643858 YAXVKTUXBWPRJS-LBPRGKRZSA-N 321.424 4.946 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2ccnc(Br)c2[nH]1 587968508 RGPJLOGZMGNMBR-PKNBQFBNSA-N 320.234 4.870 0 1 DJAF CC1=CC[C@H](C(C)C)C=C[C@@](C)(O)CC=C[C@@]2(C)CC[C@H]1O2 2356649422 LXTMIBQQMKEULI-YRPNKDGESA-N 304.474 4.800 0 1 DJAF CN1CCc2cc(Cl)c(O)cc2[C@H](C2CCCCCC2)C1 27328665 YISAECOZKOOTOI-INIZCTEOSA-N 307.865 4.588 0 1 DJAF Clc1ccc(C[C@H](Cc2ccccc2)n2ccnc2)s1 40404040 OZSAQRPUZCLBDH-AWEZNQCLSA-N 302.830 4.625 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2ccccc2OCC)n1 72184360 VPXVSIWMYXHGAV-HNNXBMFYSA-N 316.445 4.799 0 1 DJAF Brc1ccc2c(c1)ncc1nc(C3CCCC3)[nH]c12 73391235 FLSILZPRASICNB-UHFFFAOYSA-N 316.202 4.531 0 1 DJAF CCCCC1CCC(c2nc3ccc([C@H](N)N=O)cc3[nH]2)CC1 586893717 YHZHAEPCLFSFBA-QWQCLYJRSA-N 314.433 4.751 0 1 DJAF CCOc1cc(OCC)cc(-c2cc3c4c(cccc4n2)CC3)c1 587214537 RTLLBBZOCASDGZ-UHFFFAOYSA-N 319.404 4.798 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCC[C@H](CC)C1)CC2=O 587484508 SMBXDPVBWZRLCX-KSMMKXTCSA-N 316.441 4.895 0 1 DJAF O=C1C[C@]2(CCCC[C@H]2C2CC2)Oc2c1ccc1c2CCCC1 587520674 AFRNNBOPSVYDMZ-RXVVDRJESA-N 310.437 4.870 0 1 DJAF C[C@@]1([C@H]2C[C@H]3C=C[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521258 BMIBFCHDGVUKMY-JDCXVWCVSA-N 308.421 4.502 0 1 DJAF CSc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587781914 ZAIOOIYGVXXERN-VMPITWQZSA-N 310.422 4.515 0 1 DJAF COc1cc(C2(c3nc4cc(C)c(C)cc4[nH]3)CC2)ccc1C 587928057 XOCOEEHRRTXZNU-UHFFFAOYSA-N 306.409 4.577 0 1 DJAF COc1ccc(/C=C/C(=O)Oc2cc(C)ccc2C(C)C)cc1 1857772277 MXGGVGPHYZTZAP-XYOKQWHBSA-N 310.393 4.746 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356309098 YTYDBCHHXXGVEN-DKNAYJOPSA-N 316.485 4.515 0 1 DJAF Cc1onc(-c2ccc3c(c2)OCO3)c1-c1ccc2[nH]ccc2c1 12474310 OIYCAVUCZLACAW-UHFFFAOYSA-N 318.332 4.527 0 3 DJAF CC[C@@H]1c2[nH]c3ccccc3c2[C@H]2CCN(C)[C@H]3CCC[C@@H]1[C@H]23 211062084 BNWCJEIRPZVJEO-NZMUHZMNSA-N 308.469 4.879 0 3 DJAF Cc1ccc2cc3cc(C(=O)N4CCCC[C@H]4C)sc3nc2c1 428306 LQADWROIZMILST-CYBMUJFWSA-N 324.449 4.773 0 1 DJAF Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(F)cc1 13523255 AGADFQNWGUDFRP-OAQYLSRUSA-N 319.379 4.683 0 1 DJAF CC(C)=CCC[C@]1(C)CCC[C@]2(C)[C@@H]3C(=CC[C@H]12)CO[C@H]3O 14689289 ZMYLFMJWFSGDND-WAPOTWQKSA-N 304.474 4.840 0 1 DJAF biogenic CCc1cc(=O)oc2ccc(Oc3ccc(Cl)cc3O)cc12 21263123 MJUVRDAMKFDZHT-UHFFFAOYSA-N 316.740 4.507 0 1 DJAF CC(C)(C)C(=O)SCCCCCCC(=O)Nc1ccccc1 28122166 OQLAXDGSLNVRGZ-UHFFFAOYSA-N 321.486 4.882 0 1 DJAF Cc1ccc([C@@H](c2ccc(-n3cccc3)cc2)n2ccnc2)cc1 28239648 BUXUQZIAKIIPQO-NRFANRHFSA-N 313.404 4.620 0 1 DJAF CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1 40955883 JIIHYINDBVZYIB-UHFFFAOYSA-N 311.372 4.918 0 1 DJAF Clc1ccc2ncnc(NCc3ccccc3Cl)c2c1 49033023 HXMKXCFVTXNJJI-UHFFFAOYSA-N 304.180 4.549 0 1 DJAF Clc1cccc(-c2nccc3[nH]nc(-c4ccccc4)c23)c1 82083031 HOJRDGLUSVFNBC-UHFFFAOYSA-N 305.768 4.945 0 1 DJAF Cc1n[nH]c2c1[C@H](c1cccs1)C1=C(O)CC(C)(C)CC1=N2 101895271 NMANVLJNTCKPBS-HNNXBMFYSA-N 313.426 4.630 0 1 DJAF CCC(CC)Cc1ccc(OC[C@@H](C)OC(=O)NC(C)C)cc1 103184648 UVCBTACGHXDHBU-OAHLLOKOSA-N 321.461 4.567 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@H]1[C@@](C)(CO)CCC[C@]21C 139184327 OSVUYUJBTBIGBL-XUVXKRRUSA-N 302.458 4.518 0 1 DJAF Fc1ccc(-c2n[nH]c3ccc(/C=C/c4ccccn4)cc23)cc1 164832500 WQORGQXJICCTLS-ONNFQVAWSA-N 315.351 4.934 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(CC)c1)CC2=O 587480456 KKOCAQZLFZYMBU-IBGZPJMESA-N 310.393 4.614 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(C)c1)CC2=O 587490683 TZSVQVXMFZEXGM-FQEVSTJZSA-N 310.393 4.534 0 1 DJAF CC(C)c1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1 1772587594 JCAFDYJPKPNYIM-UHFFFAOYSA-N 320.392 4.532 0 1 DJAF CCCCCNc1ncnc2oc(-c3ccccc3Cl)nc12 1857750338 BLRHQXKMSXVINR-UHFFFAOYSA-N 316.792 4.540 0 1 DJAF CN(C)CCC[C@@]1(C)Oc2ccccc2Sc2ccccc21 347762 NLABLPVBJBTVIV-LJQANCHMSA-N 313.466 4.787 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C(F)F)[C@@H]1CC[C@@H]2O 13823524 KWKOBGYDJILZHR-JLZSVDHQSA-N 310.428 4.945 0 1 DJAF C[C@H]1CN(CCCC2CCCC2)CC[C@@]1(C)c1cccc(O)c1 13833039 XSTQZUUYBMKYFS-LAUBAEHRSA-N 315.501 4.962 0 1 DJAF CO[C@@H](CC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)C 29307290 COLVNRBPYVVHCL-BUGUTYRASA-N 310.478 4.918 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC[C@@](C)(O)/C=C/[C@@H]1C(C)C 238742758 JDHFPLQEBDVGBA-QJHGETCDSA-N 320.473 4.574 0 1 DJAF C[C@@H]1CCc2sc(-c3nc4c(F)cc(F)cc4[nH]3)cc2C1 587034418 UOGKBPNXFDSBFH-MRVPVSSYSA-N 304.365 4.694 0 1 DJAF Fc1ccc2c(c1)C[C@H](c1nc3cc(Cl)c(Cl)cc3[nH]1)O2 587173770 JBBHUTKMHAIQLN-CQSZACIVSA-N 323.154 4.685 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H](CC(C)C)C1)CC2=O 587485300 UOMHLKQPQWZLRX-VBKZILBWSA-N 316.441 4.895 0 1 DJAF O=C1C[C@H](c2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1 587499978 KVUWUBXPTJESCU-GOSISDBHSA-N 312.796 4.925 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C)c(C)c1 587871952 QRNFSYIGXVSOMY-UHFFFAOYSA-N 310.372 4.694 0 1 DJAF CC/C(=C\c1nc2ccc(C(=O)O)cc2[nH]1)c1ccc(C)cc1 587967416 NFMOGXDXKHUHSX-ACCUITESSA-N 306.365 4.520 0 1 DJAF Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C(C)C)C(=S)N2 1857646402 QGCQZABASYMYQI-KRWDZBQOSA-N 308.450 4.610 0 1 DJAF CC(C)=CCCC(=CCCC(=CCCc1ccoc1)CO)CO 2356574595 GCHHEUZQAFUHCA-UHFFFAOYSA-N 318.457 4.576 0 1 DJAF CC(C)=CCCC(=C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@@H]2O1)C(=O)O 2356782801 KGFSIUAWNYADAC-WNHJNPCNSA-N 318.457 4.894 0 1 DJAF CCC(CC)CN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C 15924579 CSBKGGODYOSAHS-SFHVURJKSA-N 301.478 4.621 0 3 DJAF CCCCCCOc1ccc(C(=O)NCCC(C)(C)C)cc1 13864671 JPQPUSQXWSSOFH-UHFFFAOYSA-N 305.462 4.812 0 1 DJAF in-vivo Fc1ccc(-c2ccc3c(Cn4ccnc4)cccc3c2)cc1 28979141 KPIQCBGOHDSOMN-UHFFFAOYSA-N 302.352 4.891 0 1 DJAF CC(C)=C1C=C2CC[C@@H]3[C@](C)(C(O)O)CCC[C@]3(C)[C@H]2CC1 59066188 MZCCLBQMNVIBAW-RAUXBKROSA-N 304.474 4.576 0 1 DJAF in-vitro CCO[C@@H](C)c1nc(C)c(-c2nc3cccc(Cl)c3[nH]2)s1 587013963 DTQBDYRCOWLJAT-VIFPVBQESA-N 321.833 4.746 0 1 DJAF COc1cc(Cl)ccc1-c1nc2ccc(C(C)(C)C)nc2[nH]1 587066214 JTLFGCRMKBFWDP-UHFFFAOYSA-N 315.804 4.584 0 1 DJAF Cc1cncc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc12 587076136 JSPKOFALHGEISA-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Cc1cc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1C 587149078 GGMODILZMWEBAB-NSHDSACASA-N 302.324 4.598 0 1 DJAF COc1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1Cl 587208993 DTPVTWPYQPTVTL-UHFFFAOYSA-N 309.796 4.586 0 1 DJAF O=C(CCCc1ccccc1)n1nc2cc1Oc1ccc(F)cc1-2 587874060 SWULBPQNXVNHDW-UHFFFAOYSA-N 322.339 4.458 0 1 DJAF O=C(c1cccc(O)c1)c1ccc(-c2ccc(F)cc2F)s1 1772634475 DKFSWGWZVKUPRG-UHFFFAOYSA-N 316.328 4.630 0 1 DJAF CCOC(=O)c1c(-c2cccc(Cl)c2)oc2ccc(O)cc12 1857651431 DZXAOGZCDKTGFV-UHFFFAOYSA-N 316.740 4.636 0 1 DJAF c1ccc2nc3c(cc2c1)Sc1c(ccc2ncccc12)N3 1857747363 QCKONEAZTNWVEV-UHFFFAOYSA-N 301.374 4.991 0 1 DJAF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356489387 VYYQHKVFFRYRIH-PRHYDEJPSA-N 320.473 4.567 0 1 DJAF CC1=CCCCC=CC=C(C(C)C)[C@@H](O)[C@@H](O)C(C)=CCC1 2356704157 IZLIJFSEVVPVRI-VQTJNVASSA-N 304.474 4.704 0 1 DJAF CN1CC=C(c2c[nH]c3ccc(Oc4ccccc4)cc23)CC1 18664 ISDOYJZTKRDXLO-UHFFFAOYSA-N 304.393 4.679 0 1 DJAF Fc1ccccc1-c1nc2ccccn2c1NC1CCCCC1 319825 TXJAZMVYTVAZIR-UHFFFAOYSA-N 309.388 4.885 0 1 DJAF Cc1ccccc1Nc1nc(SCC2CCCCC2)n[nH]1 14964085 JXLQLHGNQJVACA-UHFFFAOYSA-N 302.447 4.529 0 1 DJAF Oc1c(Cc2ccccc2)cc(Br)c2ccccc12 27197062 AMFQREJTNUBNEH-UHFFFAOYSA-N 313.194 4.899 0 1 DJAF C/C=C(\C)C(=O)O[C@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@@H]2C1 85767662 DDJITDJHDCLHOK-SZOCAJFCSA-N 316.441 4.617 0 1 DJAF in-man COc1cccc(/C=C/c2ccc3ccccc3c2)c1C(=O)O 95591417 ROIWSRKJTZVBRG-ZRDIBKRKSA-N 304.345 4.717 0 1 DJAF CCC[C@@H](O)C/C=C\C/C=C\CCCCCCCC(=O)OC 230541112 NKSSFRCNBLNXBF-YEVIIJCLSA-N 310.478 4.944 0 1 DJAF Cc1ccc(SCc2nc3ccc(Cl)nc3[nH]2)c(C)c1 586963793 QBCBNWUJSZBWLG-UHFFFAOYSA-N 303.818 4.520 0 1 DJAF Fc1cc(Br)c2[nH]c(/C=C\c3ccsc3)nc2c1 587025076 FSYXXTLCFZXKLX-UPHRSURJSA-N 323.190 4.696 0 1 DJAF Clc1ccc(C2(c3nc4cc5cn[nH]c5cc4[nH]3)CCC2)cc1 587073543 GRKLXMVLXYCQSS-UHFFFAOYSA-N 322.799 4.563 0 1 DJAF Clc1cnc(Cl)c(-c2cc3c4c(cccc4n2)CC3)c1 587209001 FCAYIYKNNKTMSZ-UHFFFAOYSA-N 301.176 4.702 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CC)c1ccccc1)CC2=O 587490201 SBIWEIGGTNJZKJ-YWZLYKJASA-N 324.420 4.872 0 1 DJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1N(C)C 587626028 PCPBSTGGWODBBL-UHFFFAOYSA-N 310.241 4.580 0 1 DJAF CC1(C(=O)c2c(C(F)F)[nH]c3ccc(F)c(Cl)c23)CC1 587628897 BJSWSWMZMCVYCP-UHFFFAOYSA-N 301.695 4.881 0 1 DJAF O=C(c1c(-c2ccco2)[nH]c2cc(Cl)c(F)cc12)C(F)F 587629530 UKSFERXJTQDWKU-UHFFFAOYSA-N 313.662 4.668 0 1 DJAF CCCCNC(=O)c1cc([C@@H](C)CCC=C(C)C)sc1N 1772576397 RYNWGKYBWZKJGP-ZDUSSCGKSA-N 308.491 4.710 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@]2(C)[C@@H]1C 2356590379 LVKPPQBBMOFZSD-MXHNKVEKSA-N 316.441 4.617 0 1 DJAF CC[C@@H](C(=O)Nc1ccccc1N1CCCC1)c1cccc(C)c1 95553228 JUTYJORVBWXGJA-GOSISDBHSA-N 322.452 4.728 0 3 DJAF COc1cc2ccnc(Nc3ccc(Cl)cc3)c2cc1OC 13800938 SFXABFKXDJRHQC-UHFFFAOYSA-N 314.772 4.649 0 1 DJAF Nc1cc(Cl)cc2c1[nH]c1cnc(NCc3ccccc3)cc12 95556657 WBMXOGFEELVCJY-UHFFFAOYSA-N 322.799 4.564 0 1 DJAF Fc1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2c1F 587085426 RVUMSMXBCPLYSC-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF Cc1ccc(/C=C\c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1F 587146138 APPKRFOSGSJLNU-PLNGDYQASA-N 322.170 4.883 0 1 DJAF COc1cc2c3c(c1)O[C@H](C[C@H](C)CCC=C(C)C)[C@@H](C2)C3=O 587444056 CBYFJCWBLAVJSA-KBRIMQKVSA-N 314.425 4.584 0 1 DJAF Cc1cc(O)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587534105 VTSGBDFJCWRCFQ-HXUWFJFHSA-N 322.404 4.594 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(OC)c(F)cc2[nH]1 587951596 HNTPHOMIAVISRI-HSMVNMDESA-N 320.408 4.757 0 1 DJAF CC/C(=C/c1nc2ccc(C(=O)O)cc2[nH]1)c1ccc(C)cc1 587967418 NFMOGXDXKHUHSX-QBFSEMIESA-N 306.365 4.520 0 1 DJAF O=c1c(O)c(-c2csc3ccccc23)oc2ccc(F)cc12 1857568916 LCXVEEYDERXSPN-UHFFFAOYSA-N 312.321 4.519 0 1 DJAF Clc1ccc2[nH]c3c(c2c1)CCN(c1nc2ccccc2o1)C3 1857569585 SCCGAQVUTNTVSB-UHFFFAOYSA-N 323.783 4.525 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](CO)CCO 2356498074 IFRHJXBCGOZJFV-OMQSBVIBSA-N 308.506 4.556 0 1 DJAF CCC=CC=CCC[C@@H]1[C@@H]2C=C[C@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3C(=O)O 2356587338 IASCUFOSNJQPHV-BRNKUGCOSA-N 324.464 4.860 0 1 DJAF C[C@@]12CC[C@H](OC(=O)c3ccccc3)C[C@@H]1CCc1ccccc12 3201451 WZTOFZUQULCBTG-CNNODRBYSA-N 320.432 4.916 0 1 DJAF C/C1=C/C[C@@H](C(C)C)/C=C/[C@](C)(O)CC/C=C(\C)CC(=O)C1 18203496 QZVGSTYTRPBOKT-CPYRLJPJSA-N 304.474 4.992 0 1 DJAF CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@@H]2c1ccc(C)cc1 27859356 AYJJTPLDSZAGGA-CEMLEFRQSA-N 305.465 4.874 0 1 DJAF C[C@H]1N=CN(Nc2cccc(Cl)c2)[C@H]1c1cccc(Cl)c1 29327250 VTYIEOYGVYUNIX-BDJLRTHQSA-N 320.223 4.794 0 1 DJAF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(N)=O 29558522 AYEYCUZNUZTKCK-JGKLHWIESA-N 319.489 4.588 0 1 DJAF CC1(C)OCC(=S)Nc2ccc(-c3cc(F)cc(F)c3)cc21 40380426 WBQIRTDPYKHPNA-UHFFFAOYSA-N 319.376 4.636 0 1 DJAF C[C@H](Nc1cc(-c2ccc(F)cc2F)ncn1)c1ccccc1 82160487 BGDMJPLSCUGIKX-LBPRGKRZSA-N 311.335 4.595 0 1 DJAF Clc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 473135778 KUSOLDPTHDDPEE-UHFFFAOYSA-N 313.784 4.589 0 1 DJAF Cc1cccc(-c2ccccc2)c1-c1nc2nc(Cl)c[nH]c-2n1 586879390 PVMVCQFWAQUEPD-UHFFFAOYSA-N 320.783 4.600 0 1 DJAF Cc1nc2ccc(O)c3c2c(c1C(C)C)-c1ccccc1C3=O 586990823 HPGDIRBWNXACFR-UHFFFAOYSA-N 303.361 4.584 0 1 DJAF CC1=CC(C)=CN(CC(=O)c2ccc(-c3ccccc3)cc2)[CH]1 2356845707 BCJCAAZREIOKNX-UHFFFAOYSA-N 302.397 4.864 0 1 DJAF CCc1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2 12726480 NDVHCKTVGDPIQU-UHFFFAOYSA-N 316.813 4.780 0 3 DJAF COc1ccc2c(CN(C)C/C=C/c3ccccc3)cccc2c1 28243104 NKVHSHYQOVLQBP-JXMROGBWSA-N 317.432 4.994 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2cc(F)cc(F)c2)n1 72183441 NWAFRARUYNSPAT-LBPRGKRZSA-N 308.372 4.678 0 1 DJAF CCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 137497877 YCOWPKCEXHRGBW-UHFFFAOYSA-N 306.446 4.944 0 1 DJAF Cc1cc2nc(CCc3ccccc3Cl)[nH]c2cc1Cl 587058967 KDHOISZMNGYWME-UHFFFAOYSA-N 305.208 4.963 0 1 DJAF Cc1cc(Cl)cc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12 587068546 AXEXXCPYMKLCHZ-UHFFFAOYSA-N 319.191 4.604 0 1 DJAF CNc1cccc(-c2cccc(-c3nc4ccc(C)nc4[nH]3)c2)c1 587232705 AHCNFGMDTMZVJT-UHFFFAOYSA-N 314.392 4.642 0 1 DJAF Nc1cc(-c2nc3ccc4ncccc4c3[nH]2)c2ccccc2c1 587251291 BDZLFZNGUNMAKB-UHFFFAOYSA-N 310.360 4.514 0 1 DJAF Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n(C)c1C 587512500 OPFGRPKNYKNDPP-IBGZPJMESA-N 323.436 4.536 0 1 DJAF CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc(F)cc2)c1 1857653408 DGTPJMACCCATAN-UHFFFAOYSA-N 321.351 4.669 0 1 DJAF CC(C)(C)c1cccc(C2=Cc3ccccc3C3=NCCN23)c1 13740226 GVSJNEVJDKYMFT-UHFFFAOYSA-N 302.421 4.558 0 1 DJAF C[C@@H](C(=O)O)c1ccccc1Oc1ccc(Cl)cc1Cl 28765683 LPYCUBVUONTORX-SECBINFHSA-N 311.164 4.974 0 1 DJAF CCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1 28817133 REUKRNAMFNVGPA-UHFFFAOYSA-N 323.480 4.793 0 1 DJAF in-vivo CN(C)[C@H]1C[C@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21 29482063 HKHUDNZBYVBGEA-WBVHZDCISA-N 323.333 4.983 0 1 DJAF CC[C@H](C)Nc1ncc(-c2ncc(C)o2)c(-c2ccccc2C)n1 82177581 BMCGIXCBVGZKOQ-ZDUSSCGKSA-N 322.412 4.626 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 146142035 DBYRRXHVPLYICE-RLLQIKCJSA-N 316.441 4.611 0 1 DJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)cc(Br)c2[nH]1 586893712 YHNLVDZEKYQSBU-OQPBUACISA-N 313.626 4.882 0 1 DJAF COc1cccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c12 586899077 SFNXAVAKWLRUAO-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1 587033091 RWEPHILLILCUEH-UHFFFAOYSA-N 305.406 4.571 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Cl)cc1Cl)O2 587376150 QGJFZFSLBABMTP-OAHLLOKOSA-N 322.191 4.591 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(CCC=C(C)C)CC2=O 587478039 APYWRQOQIAEREG-LJQANCHMSA-N 302.414 4.815 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)ccc1C)CC2=O 587478634 GXKGTOSWVVMPIL-IBGZPJMESA-N 310.393 4.668 0 1 DJAF CC(=O)Oc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587630292 IQFZFIBDTIMJQH-UHFFFAOYSA-N 321.710 4.692 0 1 DJAF CCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC 587865928 PORZVDIHJBUVTP-UHFFFAOYSA-N 312.335 4.768 0 1 DJAF CSc1ccc(-c2csc(COC(=O)C(C)(C)C)n2)cc1 587925878 VJTBGCAMBZYQHX-UHFFFAOYSA-N 321.467 4.621 0 1 DJAF CC[C@@]1(Cc2nc3ccc(C)cc3[nH]2)CC(=O)c2ccccc2C1 587959413 DWUJVOJCHYFRIP-NRFANRHFSA-N 318.420 4.639 0 1 DJAF COc1cc2nc(C)c(C3=CCCCC3)cc2c(OC)c1OC 653871725 TXQPAZZQLQHZLC-UHFFFAOYSA-N 313.397 4.526 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3ccccc32)N1 962962577 YBNRLHIIBIDMTQ-ZHRRBRCNSA-N 316.448 4.672 0 1 DJAF Cc1cccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c1C 963099219 ACIHXPCMNLHPBJ-KRWDZBQOSA-N 306.236 4.845 0 1 DJAF Cc1ccc(Cl)cc1O[C@@H](c1ccccc1)C1CCNCC1 13530957 DHIPDLAIUJTKTC-IBGZPJMESA-N 315.844 4.768 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C 29342698 FAFCMRWYAIRVDU-ZQJIPEHFSA-N 316.485 4.515 0 1 DJAF Fc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1 36380648 NSIDNBGKQZXEKD-UHFFFAOYSA-N 319.339 4.641 0 1 DJAF Cc1ccc(-c2csc(N(C)C(=O)c3ccccc3)n2)c(C)c1 40895843 PFFDANCDUDNBAG-UHFFFAOYSA-N 322.433 4.704 0 1 DJAF CN([C@H]1CCCc2ccccc21)[C@@H]1CCC(=O)c2ccccc21 45320805 APMAKBMWYBLDKA-VQTJNVASSA-N 305.421 4.714 0 1 DJAF C[C@@H](c1cncs1)c1c(CCN(C)C)sc2ccccc12 49073388 KEDAYBZXXNOGOP-LBPRGKRZSA-N 316.495 4.614 0 1 DJAF CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21 66259535 RYIJMRFACOYPNH-OAHLLOKOSA-N 307.224 4.796 0 1 DJAF CC(C)=CCC/C(C)=C\COc1ccc(/C=C\C(=O)O)cc1 167235134 YVUIEZRRBFTENR-KQAPPASVSA-N 300.398 4.856 0 1 DJAF COc1cc(O)c2c(c1C=C(C)C)O[C@H](c1ccccc1)CC2=O 238760839 LYOIBKNKUCEBRP-KRWDZBQOSA-N 324.376 4.531 0 1 DJAF Cc1ccc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2c1C 587027230 RLSRZKLZWNBJHY-UHFFFAOYSA-N 323.421 4.795 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 587160710 FQPDJRKNSWVIAJ-BDAKNGLRSA-N 324.252 4.530 0 1 DJAF O=NCc1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)cc1 587191321 YJYIVKVYKGMKSN-UHFFFAOYSA-N 323.249 4.654 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCC(C)(C)C1)CC2=O 587477544 CUYVKIVSSBLDOQ-LJQANCHMSA-N 302.414 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CC=C(C)CC1)CC2=O 587489562 PFVDBRVXTURYDK-VBKZILBWSA-N 314.425 4.815 0 1 DJAF CCOc1cc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)ccc1C 587778706 PYNWOEUDDKYEIS-UHFFFAOYSA-N 322.195 4.639 0 1 DJAF C[C@@H]1C[C@H](C(=O)Nc2nc3cc(F)ccc3s2)CC(C)(C)C1 1857770029 IBBJZOBHBHVKKO-MNOVXSKESA-N 320.433 4.836 0 1 DJAF CCCC(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@@H](C)[C@@]21C 2356674679 QGQGKHZTMNLPGI-ZNOIYHFQSA-N 302.414 4.891 0 1 DJAF C[C@H]([C@H]1C[C@H]2CC[C@@H]1C2)n1c(-c2ccsc2)n[nH]c1=S 199951009 HXXBNPAOIOTHAP-LSCVPOLPSA-N 305.472 4.666 0 3 DJAF c1ccc(CCCCCCCc2nnc(-c3ccccn3)o2)cc1 40394305 CWUHAHJRIJENTA-UHFFFAOYSA-N 321.424 4.867 0 1 DJAF Cc1ccc(-n2nc3c(c2C2CCCCC2)C(=O)CCC3)cc1 73221928 XEWNLQLVRWVARV-UHFFFAOYSA-N 308.425 4.747 0 1 DJAF Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccccc43)ccc21 95562938 JMMZHWFEOFADJP-AQTBWJFISA-N 324.383 4.824 0 1 DJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(CC)c(CC)c3)nc2c1 586879304 NWECOLNPQDQSEQ-UHFFFAOYSA-N 322.408 4.531 0 1 DJAF Cc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1Br 587024695 AOLVWXXJOZGJQD-IHWYPQMZSA-N 319.227 4.866 0 1 DJAF C[C@H](CCCO)CC[C@@H]1[C@H](C)CC[C@@H]2C(CO)=CCC[C@]21C 2356490746 UTMJCFBLVAUJHQ-BDUQCRIQSA-N 308.506 4.556 0 1 DJAF N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1 5933997 KGSHAJBYUHHTJW-UHFFFAOYSA-N 324.387 4.734 0 1 DJAF CC(C)C(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C 13862688 CPCMLFACLZPVQB-BQJUDKOJSA-N 321.464 4.631 0 1 DJAF Cc1cc2[nH]c(-c3ccccc3-c3ccc(O)cc3)nc2c(C)n1 586898398 KFASGYJTLCRFAK-UHFFFAOYSA-N 315.376 4.614 0 1 DJAF CC(C)(C)c1cccc2nc([C@H](O)c3ccccc3Cl)[nH]c12 587059523 RPNXCQKVTSXUQW-MRXNPFEDSA-N 314.816 4.596 0 1 DJAF CCCc1c(O)ccc2c1OC1(CC2=O)[C@@H](C)CCC[C@@H]1C 587477599 DQIFWDALBTXWAM-STQMWFEESA-N 302.414 4.505 0 1 DJAF Cc1cccc(Cl)c1NC(=O)c1c(C)[nH]c2cccc(F)c12 587633265 XDUMIBSOJZFQDH-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF CCC/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820710 QGGREOGJKORRIS-BXQPDHIASA-N 312.226 4.520 0 1 DJAF Oc1ccc(-c2oc3cc(O)ccc3c2-c2ccnc(F)c2)cc1 1857744549 HFVCDMYWGKATHJ-UHFFFAOYSA-N 321.307 4.712 0 1 DJAF CC(C)(C)c1ccc(CCc2nnc(-c3ccc(O)cc3)o2)cc1 1857762044 PJRGGIYGELUBBJ-UHFFFAOYSA-N 322.408 4.525 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(CO)CCC[C@]12C 2356631836 QBPIYFGMPLYNKM-IZBJGVDFSA-N 320.473 4.569 0 1 DJAF CC1=CC[C@]2(C)CCC3=C(C)CO[C@H](C[C@@H](C)CC(=O)C1)[C@@H]32 2356804196 XRZOXBLSZXLELA-NDSDBLNTSA-N 302.458 4.844 0 1 DJAF CCCC1(CCC)CC(=O)[C@H]([C@@H](CC)c2ccccc2)C(=O)O1 18118277 IEASYALMIWHTHB-WMZOPIPTSA-N 316.441 4.651 0 1 DJAF CC(C)(c1ccc(F)c(O)c1)C(C)(C)c1ccc(F)c(O)c1 27895950 WARBZDHCQBXWGS-UHFFFAOYSA-N 306.352 4.631 0 1 DJAF COc1cccc(Sc2c(C(=O)O)sc3ccccc23)c1 28769795 MDZYCFGFUYNVSV-UHFFFAOYSA-N 316.403 4.759 0 1 DJAF Clc1ccc(Cc2nnc(Nc3ccc(Cl)cc3)o2)cc1 28862846 VFYPFYOENLHXFT-UHFFFAOYSA-N 320.179 4.711 0 1 DJAF O=C(O)CC1(Cc2cccc(Cl)c2)C2CC3CC(C2)CC1C3 73196118 ANFXMUKLRZSUJQ-UHFFFAOYSA-N 318.844 4.800 0 1 DJAF C/C1=C\CC/C(C)=C/[C@@H](O)[C@H](C(C)(C)O)CC/C(C)=C/CC1 166390189 BTNVLHKMJCRURY-NOMYTMMFSA-N 306.490 4.928 0 1 DJAF Cc1ccc2ccccc2c1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 586883087 FXILWDMNQCLSSP-UHFFFAOYSA-N 320.323 4.529 0 1 DJAF Cc1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133701 ACCIICCBKNFYJT-HWKANZROSA-N 324.252 4.737 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]21CCC[C@@H](C(F)F)CC1 963096162 MJHOWPSXUQJPCF-ACWOFJMJSA-N 323.402 4.887 0 1 DJAF COc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1 1772603936 JDZPLYRJLLSXLN-AATRIKPKSA-N 307.393 4.587 0 1 DJAF CCCCC(=O)Nc1nc2ccc(SCCC)cc2s1 1857770491 SSBLOGSDCOOOJN-UHFFFAOYSA-N 308.472 4.927 0 1 DJAF CC(=CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C)CC(=O)O 2356531909 CAMSLSGVVRVJGU-XAMWDVODSA-N 322.489 4.791 0 1 DJAF CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H]1CCCC(=O)O1 26577644 OAEBNKOWMGEJAU-YGNZZZABSA-N 318.457 4.638 0 1 DJAF O=C(NC1CCC1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1 28957278 MUJXFBPLIVKRBF-UHFFFAOYSA-N 310.224 4.600 0 1 DJAF C[C@H]1C=C[C@@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1 45354157 SWMZUZLACLTWNE-PHIMTYICSA-N 320.223 4.604 0 1 DJAF C=Cc1ccc(-c2nc3c(C)cc(Br)cc3[nH]2)cc1 586880963 IXXDXCJQFAJLDV-UHFFFAOYSA-N 313.198 4.944 0 1 DJAF CC(C)Oc1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1 587043572 SACVNTIRSNAMLJ-KRWDZBQOSA-N 310.422 4.740 0 1 DJAF Cc1c(F)ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12 587084521 BMZSYVXGERWQBO-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF COc1ccc(CC(=O)c2coc3ccc(Cl)cc23)cc1C 587276192 MYUDSYBNCHQFBR-UHFFFAOYSA-N 314.768 4.829 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](C(C)(C)C)CC1)O2 587403028 BVGMBPMGCBBYJZ-VBKZILBWSA-N 315.457 4.908 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](C3CC3)C1)CC2=O 587478321 FPSCHEHDWUQSCJ-VBKZILBWSA-N 314.425 4.649 0 1 DJAF C[C@]1(Cc2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587506511 TYFPOTVDSGTEIH-NRFANRHFSA-N 324.395 4.671 0 1 DJAF CCOC(=O)c1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1 587968068 OJADVMMTUOQKOC-ACCUITESSA-N 312.413 4.723 0 1 DJAF O=C(Nc1ccc2sc(-c3ccccc3)nc2c1)N1CCCC1 1772622753 VFBYYTJMRLHXFE-UHFFFAOYSA-N 323.421 4.591 0 1 DJAF CC1=CC[C@]2(C)CCC3=C(C)CO[C@H](C[C@H](C)CC(=O)C1)[C@H]32 2356804197 XRZOXBLSZXLELA-PPRPKMEESA-N 302.458 4.844 0 1 DJAF C[C@]1(Cc2ccccc2F)C(=O)Nc2c(Cl)ccc(Cl)c21 61895462 PTAGMCIZJAYUBQ-MRXNPFEDSA-N 324.182 4.585 0 3 DJAF CN1CCc2c([nH]c3ccccc23)CCC[C@H]1c1ccccc1 28568326 NPHHQESYNYBBOA-NRFANRHFSA-N 304.437 4.720 0 1 DJAF CCCCOc1ccc(-c2csc3c2-n2cccc2C3=O)cc1 29241839 CXRJCMNRYXAKCZ-UHFFFAOYSA-N 323.417 4.929 0 1 DJAF CCc1cccc2c3c(n(CC)c12)[C@](C)(CCN(C)C)CCC3 39202893 NANKLWVEZBBEPF-NRFANRHFSA-N 312.501 4.769 0 1 DJAF COc1ccc(Cl)c2cc(CNC3CCCCC3)ccc12 169324699 LZTYJIVYUHMZIX-UHFFFAOYSA-N 303.833 4.924 0 1 DJAF FC(F)(F)Oc1cccc2nc(C3(F)CCCCC3)[nH]c12 587131696 BKWWVYGYPPJOPO-UHFFFAOYSA-N 302.271 4.590 0 1 DJAF Cn1c(-c2cc3c4c(cccc4n2)CC3)nc2ccc(Cl)cc21 587208852 CGGLRFCIKRIGTM-UHFFFAOYSA-N 319.795 4.541 0 1 DJAF Cc1[nH]c(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587523034 GBENAUHENANGJC-SFHVURJKSA-N 309.409 4.525 0 1 DJAF Cc1cc2c(cc1F)[C@@]1(CC[C@@H](Cc3ccccc3)C1)NCC2 962087157 BNBGAXPTAVTAFE-UWJYYQICSA-N 309.428 4.518 0 1 DJAF Cc1cncc(CC[C@H]2NCCc3c(Cl)cc(Cl)cc32)c1 963110813 QBPSALVPYIAANB-QGZVFWFLSA-N 321.251 4.516 0 1 DJAF CCN1C2=C(CCCC2)S/C1=C/C(=S)NC1CCCCC1 102043293 SCLYJQUTQQWSEV-SFQUDFHCSA-N 322.543 4.932 0 1 DJAF CC(C)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224744319 RRXGAXJWLZEWBJ-UHFFFAOYSA-N 307.372 4.655 0 1 DJAF Cc1c(F)ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc12 587023397 KKNILLWDYBPZAZ-UHFFFAOYSA-N 315.398 4.862 0 1 DJAF Nc1cc(C(F)(F)F)ccc1-c1cc2c3c(cccc3n1)CC2 587210012 ANUAOPQRGYLXSA-UHFFFAOYSA-N 314.310 4.601 0 1 DJAF Cc1c(-c2ccccc2OC(F)F)nc2cccc3c2c1CC3 587210892 YNKQENXOKIWRSO-UHFFFAOYSA-N 311.331 4.910 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)cc(C)c1)CC2=O 587478113 BCHVLDQRNBMFGB-NRFANRHFSA-N 324.420 4.842 0 1 DJAF C[C@H](c1ccc(F)cc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509576 SPMSPFOHIJZBQK-ZUOKHONESA-N 324.395 4.842 0 1 DJAF COc1cc(C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587524284 LJXFGIJQWFUFSK-FQEVSTJZSA-N 322.404 4.589 0 1 DJAF N/C(=C\c1nc(-c2cc(F)ccc2F)cs1)c1ccccc1 587922451 REEUJTOVEHUBNS-DHDCSXOGSA-N 314.360 4.545 0 1 DJAF CCCCCC[C@@H]1C2=C3[C@H](CC[C@@H]3C[C@@H]1CCC)NC(=N)N2 2356798518 SPWPLKJMXBTILA-FZKCQIBNSA-N 303.494 4.553 0 1 DJAF C[C@@]1(Cc2ccc(F)cc2)C(=O)Nc2c(Cl)ccc(Cl)c21 61903204 NHOQLFLLTNJHKA-INIZCTEOSA-N 324.182 4.585 0 3 DJAF CC(C)c1c(O)ccc2c1CC[C@H]1[C@](C)(CO)CCC[C@@]21C 5410538 NFEAIVZJRVEKFD-IHPCNDPISA-N 302.458 4.518 0 1 DJAF CCOc1ccc(NC(=O)c2ccc3nc(C(C)C)oc3c2)cc1 8611297 PBWNDTBOLANQRT-UHFFFAOYSA-N 324.380 4.602 0 1 DJAF C[C@H](CCCCCCCCCCCC(=O)O)CCC(=O)O 38789203 KSYZCGLLQVZXFS-OAHLLOKOSA-N 300.439 4.863 0 1 DJAF CC(C)c1ccc(-c2cc(NCc3cccs3)ncn2)cc1 82160205 SCSXJHKVGJUVPV-UHFFFAOYSA-N 309.438 4.941 0 1 DJAF CCCCCC[C@H]1[C@@H]2C[C@H]3C=C[C@@H](C(=O)O)[C@@H]4C=C[C@H]1[C@H]2[C@@H]43 95591980 XEQNTXMZKIDUJA-AQCKIFKESA-N 300.442 4.528 0 1 DJAF COc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883806 LSKPOPJBIKFRBW-FNNWNWGMSA-N 316.832 4.693 0 1 DJAF CC(=O)c1nc2cccc3c2c(c1C(C)C)-c1ccccc1C3=O 587205539 BXRKIRRVJQGBNN-UHFFFAOYSA-N 315.372 4.772 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3nc(Cl)ccc3[nH]2)cc1 587251147 ZPLZKTOPWWGVCN-UHFFFAOYSA-N 320.783 4.528 0 1 DJAF c1ccc(CNc2c(-c3cccs3)nc3ccccn23)cc1 319578 NJAVVNOILNLFJD-UHFFFAOYSA-N 305.406 4.675 0 1 DJAF CC(=O)Oc1cc2c(cc1C)C(=O)C[C@@]1(C)C(C)=CCC[C@]21C 14613875 FOLSTNPYZCSLAZ-UXHICEINSA-N 312.409 4.511 0 1 DJAF biogenic C[C@@H](O)CCCCCCCCCCCc1cc(O)cc(O)c1 14772262 KDTHNOHAEDIGGT-MRXNPFEDSA-N 308.462 4.922 0 1 DJAF biogenic CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12 44460266 WGVVIVGNBSSANI-UHFFFAOYSA-N 313.788 4.622 0 1 DJAF in-vivo CC/C=C\C=C\CC[C@H]1[C@@H]2C[C@H]3C=C[C@@H](C(=O)O)[C@@H]4C=C[C@H]1[C@H]2[C@@H]43 59085629 IASCUFOSNJQPHV-PELDMCHLSA-N 324.464 4.860 0 1 DJAF CC/C=C/C/C=C/C/C=C/C[C@@H](O)/C=C/C=C/CCCC(=O)O 95626154 OXOPDAZWPWFJEW-QWKXKMEJSA-N 318.457 4.964 0 1 DJAF in-man CC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(\C)CCC=C(C)C 140154556 LGLHHRCOQKUINX-AUHCMFQASA-N 320.429 4.983 0 1 DJAF Oc1cccc([C@]23CCCN(CCc4ccccc4)[C@@H](CC2)C3)c1 169296632 NFAYGIAJXMVMNW-RBBKRZOGSA-N 321.464 4.521 0 1 DJAF Cc1cnc2[nH]c([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2c1 587049464 LTSJRBPQVXICGX-NXEZZACHSA-N 318.207 4.844 0 1 DJAF CC(C)(C)c1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2n1 587254207 WICHTEHNKUVQLC-UHFFFAOYSA-N 316.408 4.658 0 1 DJAF CSc1ccc(-c2csc(Cc3nc(C)cs3)n2)cc1 587925118 OLRFTAGYXXZSBQ-UHFFFAOYSA-N 318.492 4.888 0 1 DJAF Cc1nccc2[nH]c(Cc3ccccc3Oc3ccccc3)nc12 587949821 KZDPZGITFQYNKG-UHFFFAOYSA-N 315.376 4.649 0 1 DJAF Clc1ccc2c(c1)CC[C@@H](NCCCc1ccccc1)CC2 1911574271 LMOLVAMZQBFMFZ-FQEVSTJZSA-N 313.872 4.810 0 1 DJAF CCCCc1ccc(-c2nnc(-c3ccc4nc[nH]c4c3)o2)cc1 1911576778 LBSJFWQNAHJOJO-UHFFFAOYSA-N 318.380 4.623 0 1 DJAF CCC(=O)[C@H](C)CCCC=CC[C@@H](O)C=Cc1csc(C)n1 2356332667 HYNDSRJYSBDNCW-RHSMWYFYSA-N 321.486 4.557 0 1 DJAF CCCC(=CCl)CC=CCCC(=O)NCCc1ccccc1 2356771042 OJYMBSRQFFWVDQ-UHFFFAOYSA-N 319.876 4.995 0 1 DJAF C[C@@]1(Cc2ccccc2F)C(=O)Nc2c(Cl)ccc(Cl)c21 61895461 PTAGMCIZJAYUBQ-INIZCTEOSA-N 324.182 4.585 0 3 DJAF CC(C)c1cc2c(cc1O)C=C1[C@H](O)CCC(C)(C)[C@H]1CC2 14515167 KMWSMLWAQRRZOQ-ZWKOTPCHSA-N 300.442 4.642 0 1 DJAF biogenic CCCC1(CCC)CC(=O)[C@@H]([C@@H](CC)c2ccccc2)C(=O)O1 18118275 IEASYALMIWHTHB-FUHWJXTLSA-N 316.441 4.651 0 1 DJAF CN(C)C1=N[C@H](c2ccc(Cl)cc2)c2cc(Cl)ccc2C1 26575395 JWZAEZHEGZMHCI-QGZVFWFLSA-N 319.235 4.599 0 1 DJAF Oc1ccc([C@@H]2Oc3ccccc3C[C@H]2c2ccccc2)cc1 26942904 BWPAIAWRIIERJT-FPOVZHCZSA-N 302.373 4.852 0 1 DJAF Cc1cc(C(=O)c2c(N)sc3c2CCCC3)cc2ccccc12 27889683 GGHNZKNNLWLMKL-UHFFFAOYSA-N 321.445 4.902 0 1 DJAF COc1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(OC)c1 64521201 HIVHPWQPQFOPCE-ONEGZZNKSA-N 308.299 4.893 0 1 DJAF Clc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1 72175696 HKNGHBXTYJUNBW-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF CC/C=C/CCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@H]1O 238740549 JMRZWEJGSYZVKI-AUWBBPBRSA-N 308.462 4.696 0 1 DJAF C/C(=C/C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)CC(=O)O 238757080 CAMSLSGVVRVJGU-MNDBPUTASA-N 322.489 4.791 0 1 DJAF CC(=O)[C@H]1CC=C2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255214818 HFSFNBGQQQIBMQ-ZCFNEMSWSA-N 316.485 4.515 0 1 DJAF CCc1nc2cccc(-c3cc4c5c(cccc5n3)CC4)c2o1 587212656 PRJMKQUBJUSPBW-UHFFFAOYSA-N 300.361 4.704 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1CCC(C)C)O2 587404983 IILOEKKWUGAMDD-IFXJQAMLSA-N 301.430 4.518 0 1 DJAF CC1(C)SC(C)(C)C12CC(=O)c1ccc3c(c1O2)CCCC3 587537163 BKVNLFXLZJZHSG-UHFFFAOYSA-N 316.466 4.573 0 1 DJAF COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\N=C(C)C2=C1[C@H](C)CCC2 1911578981 CSYMIYWJUJZEIK-HIPMGEKLSA-N 321.424 4.950 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@]12C 2356565760 KFWGTOAALSCZHD-WOCWXWTJSA-N 320.473 4.567 0 1 DJAF CC(=CCC[C@H](C)[C@H]1CC[C@H]2CO[C@H]3C[C@]21CC=C3C)C(=O)O 2356684185 MPDSWPMWTGRSJE-GELNYDQASA-N 318.457 4.585 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCCC(C)=CC=C2C(=O)O[C@@H](O)[C@H]21 2356816512 DBZOIKKTKWYPKT-ZTTFOMCMSA-N 318.457 4.533 0 1 DJAF COc1cccc2c3c(cnc12)CCCN3c1ccccc1C 1482609 HMPCMIPTMCJNTL-UHFFFAOYSA-N 304.393 4.636 0 1 DJAF COc1ccc(/C=C/c2cc(OC)cc3c2CCC(C)(C)O3)cc1 36378928 VGNDYRRMQWHHPE-VMPITWQZSA-N 324.420 4.978 0 1 DJAF CCCCOP(=O)(OCCCC)OCc1ccccc1 37627040 CYWAMKAHXBXNOW-UHFFFAOYSA-N 300.335 4.945 0 1 DJAF c1ccc(-c2cnc3cnc(-c4c[nH]c5ccccc45)cn23)cc1 53243900 RDCXYKPGYVPUGR-UHFFFAOYSA-N 310.360 4.545 0 1 DJAF Clc1cccc(-c2nc3ccc(Cl)cn3c2NC2CC2)c1 207083405 OUOCXXWHUVVIMO-UHFFFAOYSA-N 318.207 4.882 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253685803 MNRHZPCIEGLWGK-ZPLOVTKXSA-N 314.469 4.724 0 1 DJAF CC(C)c1c(O)cc2c3c1OC(C)(C)[C@H]1CC[C@@](C)(C[C@H]31)O2 473123327 VGPPZJJHLBHJHM-ZKTNFTSUSA-N 302.414 4.721 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccco3)cc1)O2 587407206 AUBVBVWHYSJXPB-IBGZPJMESA-N 319.360 4.544 0 1 DJAF CCC(CC)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819271 LNRQHESGLUVUQQ-RFAUZJTJSA-N 314.242 4.600 0 1 DJAF Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(C(=O)O)c1 1772634783 XDBFDUYTMRIIGM-UHFFFAOYSA-N 317.797 4.979 0 1 DJAF Cc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1 26649585 SXECPSYATJXFOJ-UHFFFAOYSA-N 300.365 4.677 0 1 DJAF c1ccc(O[C@H](Cn2ccnc2)c2ccc3ccccc3c2)cc1 27848795 IIMOJVHHYOUJMB-OAQYLSRUSA-N 314.388 4.857 0 1 DJAF Oc1cc(-c2ccc(-c3ccc(O)c(F)c3)s2)ccc1F 45291368 BRMZJBOPYCXBKU-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF CC1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1 95921067 VLUCXJXOZXEFPA-IYBDPMFKSA-N 305.208 4.797 0 1 DJAF in-vitro CC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/CC/C(C)=C/[C@@H]2OC1=O 140379522 SFVXZSDFKHJFIY-CFCZUDOTSA-N 316.441 4.633 0 1 DJAF CN(C)[C@@H]1CCc2c(cccc2-c2cccc(C(F)(F)F)c2)C1 141325251 WIVVPFJPUGMXGZ-MRXNPFEDSA-N 319.370 4.791 0 1 DJAF COc1cccc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)c1 299821559 KULVWDWBZBWAIR-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF Cc1cncc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c12 587053559 FMASHYZOQBCCKK-WAYWQWQTSA-N 304.180 4.744 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587160750 GAYMFVHFAQAUDZ-QWHCGFSZSA-N 300.764 4.935 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2cncc(Br)c2[nH]1 587967530 KWUBZPFXJVTLIN-XFFZJAGNSA-N 320.234 4.870 0 1 DJAF C=C(c1ccc2c(ccn2C)c1)c1cc(C=O)nc2ccccc12 1857564699 KKOYYWAUYNQCJS-UHFFFAOYSA-N 312.372 4.601 0 1 DJAF CCCC=CC=Cc1c(O)cc(CC=C(C)C)c(O)c1C=O 2356463719 JXIPKNRBDKQMAN-UHFFFAOYSA-N 300.398 4.789 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CCC[C@H]1C2 2356468604 JRLAQPPIOLHSLM-AGGDQXJMSA-N 304.430 4.827 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H](O)O1 2356518470 RKHJZORJMYOBRS-ZJNNMKFESA-N 306.490 4.919 0 1 DJAF CCc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1 13517662 AVLNKVFZTAJGAR-UHFFFAOYSA-N 309.453 4.814 0 1 DJAF CCCCc1nc2ccccc2c2nc(-c3ccc(C)cc3)nn12 27201541 BGRNKQLWFCQHRE-UHFFFAOYSA-N 316.408 4.596 0 1 DJAF O=C(C1=C(c2ccc(Cl)c(Cl)c2)CCC1)N1CCCC1 28957273 PXCLIXMWUZNIDA-UHFFFAOYSA-N 310.224 4.553 0 1 DJAF CC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12 40867124 PMSZSXKBGUQXFG-UHFFFAOYSA-N 310.349 4.725 0 1 DJAF CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)[C@@H](c2ccccc2)C1 203840423 LXQRGXIVRWGBDB-QGZVFWFLSA-N 322.408 4.738 0 1 DJAF C/C1=C/CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2/C=C(/C(C)C)CC1 238788116 KIEHDNJPINPWIM-BMRQWKHESA-N 306.490 4.617 0 1 DJAF C=Cc1ccc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)cc1 586881437 LOERACRSQBNCJD-UHFFFAOYSA-N 304.271 4.772 0 1 DJAF Cc1ccc(/C=C/c2nc3cc(F)c(F)c(F)c3[nH]2)cc1F 587146470 MVRIKGZONFUUHP-SNAWJCMRSA-N 306.262 4.598 0 1 DJAF C[C@@H](Oc1ccccc1)C(=O)c1coc2ccc(Cl)cc12 587275982 IZSQXCUCOMPXTQ-LLVKDONJSA-N 300.741 4.736 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C1(C)CCCCC1)CC2=O 587484613 SZHFGGWJGRWWQK-QGZVFWFLSA-N 302.414 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1C[C@H]3CC[C@@H]1C3)CC2=O 587491733 YUTVVPRYMUHJBQ-KNLUSZGBSA-N 314.425 4.505 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1ccc(C(C)C)cc1 587635771 RMZLCEMVZHWVDO-UHFFFAOYSA-N 310.372 4.991 0 1 DJAF CC(C)(C)C(=O)OCc1nc(-c2cccc(Cl)c2)cs1 587920352 IENNMYODBYFIHP-UHFFFAOYSA-N 309.818 4.553 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3ccc(C(C)(C)C)nc3[nH]2)c1 587930535 JKPHCWWSWPMDGL-ZDUSSCGKSA-N 323.440 4.610 0 1 DJAF Cc1ccccc1-c1ccc(Cc2nc3c(C)nccc3[nH]2)cc1 587959911 SDJLCJXJHVDYQS-UHFFFAOYSA-N 313.404 4.833 0 1 DJAF Cn1c2c(c3ccccc31)C[C@H]1c3c(c4ccccc4n3C)C[C@@H]21 1635355 HZQZIMXMZLPAHS-QZTJIDSGSA-N 312.416 4.650 0 1 DJAF Clc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccccc1 4350538 KKJXCUTZQUGEGJ-GOSISDBHSA-N 310.828 4.989 0 1 DJAF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]12 5811329 KJCLDWYEUKTPNA-QVHQYWGISA-N 316.441 4.791 0 1 DJAF C[S@@](=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 26185415 UIHLRZBEUBLOBS-NRFANRHFSA-N 316.422 4.959 0 1 DJAF Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccccc1 26650915 BCVXRPDYMYWNQG-NRFANRHFSA-N 301.389 4.544 0 1 DJAF CN(c1cc(Oc2cccc(Cl)c2)ncn1)C1CCCCC1 35931711 FLFCJIXBLSPXGC-UHFFFAOYSA-N 317.820 4.691 0 1 DJAF COc1ccc([C@@H]2CC(=O)c3ccccc3O2)cc1CC=C(C)C 49803385 IBFVWVBLCAPMTE-NRFANRHFSA-N 322.404 4.910 0 1 DJAF Cc1cccc2nc(C(=O)[C@@]3(CCC(C)(C)C)CCNC3)ccc12 58581366 PJIMUTYPWDGKIC-NRFANRHFSA-N 324.468 4.532 0 1 DJAF Cc1cc(F)ccc1-c1ccc(C(=O)CCCCCO)cc1 58591454 KOWXSOMAFKJRLR-UHFFFAOYSA-N 300.373 4.537 0 1 DJAF O=C(c1ccc(-c2ccc(O)c(Cl)c2)cc1)c1cccc(O)c1 82153527 KHDREIFFVIZQAM-UHFFFAOYSA-N 324.763 4.649 0 1 DJAF Fc1ccc(C2=NO[C@@H]3CCCCCC[C@@H]23)cc1C(F)(F)F 95578417 PTCNDYVSDJGJEI-BXUZGUMPSA-N 315.310 4.918 0 1 DJAF Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2s1 98208364 DZPJYJCYZZYODA-UHFFFAOYSA-N 306.390 4.732 0 1 DJAF in-vitro COC1=CCC[C@@H]2[C@@](C)(CC[C@H]3COC(=O)C3)[C@H](C)CC[C@@]12C 238734407 PCCOLWBPVHEWFN-DSVUEQLOSA-N 320.473 4.713 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(Cl)cc3[nH]2)s1 587014924 UJOJQSVNKFAUNT-VIFPVBQESA-N 321.833 4.746 0 1 DJAF COc1ccc2nc(-c3nc4c(Cl)cccc4[nH]3)sc2c1 587035513 RCUHOHVAOXWYJA-UHFFFAOYSA-N 315.785 4.502 0 1 DJAF CSc1ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2c1 587168764 LKCZMDDQCHVOGO-SNVBAGLBSA-N 302.374 4.564 0 1 DJAF Cc1cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2cc1F 587174364 IHKAFGOMYDIISA-UHFFFAOYSA-N 317.726 4.951 0 1 DJAF C[C@@]1(Cc2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587506517 TYFPOTVDSGTEIH-OAQYLSRUSA-N 324.395 4.671 0 1 DJAF Cc1cccc(-n2cnc3ccc(-c4ccnc5[nH]ccc45)cc32)c1 1857758858 DQSJVQNVTYFNFN-UHFFFAOYSA-N 324.387 4.877 0 1 DJAF CC(C)=CCc1cc(C=CC(=O)O)c(CC=C(C)C)cc1O 2356616747 FKXGYQIWTOHMAE-UHFFFAOYSA-N 300.398 4.507 0 1 DJAF C=C[C@]1(C)O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@@H]1O 15168625 MIZHVKCAJCIZAG-CWQWKTJFSA-N 306.490 4.714 0 1 DJAF biogenic CC[C@H](c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1 26849920 SJIMHAZVVWCGGD-CEXWTWQISA-N 314.860 4.565 0 1 DJAF FC(F)(F)c1cccc(-c2nc3c(cnc4ccccc43)[nH]2)c1 34247828 FJIDYVNPZOVPOX-UHFFFAOYSA-N 313.282 4.797 0 1 DJAF CC(C)[C@H]1C[C@@H](N(Cc2ccccc2)c2ccccc2)CCN1C 40423914 MJZAEYRJXFRWHY-FCHUYYIVSA-N 322.496 4.812 0 1 DJAF COc1ccc2cc1Oc1ccc(cc1)CCC(=O)CCCC2 45385124 XJSLGYIIJQAQJE-UHFFFAOYSA-N 310.393 4.716 0 1 DJAF OCCCCC[C@H](O)c1ccc(-c2ccc(Cl)cc2)cc1 64373255 RSJMUHVDKAFEPN-SFHVURJKSA-N 304.817 4.593 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C 253979392 ORNBQBCIOKFOEO-RVOOWMMVSA-N 316.485 4.515 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c1 586879372 LVQZQPHETMNQPO-FLIBITNWSA-N 320.392 4.729 0 1 DJAF Fc1cc(Cl)cc2nc([C@H]3SCCc4sccc43)[nH]c12 587036641 IDYFDICWNRNRSU-ZDUSSCGKSA-N 324.833 4.796 0 1 DJAF Oc1c(F)cc(F)cc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587134708 WBWDDZAKOTZXFV-UHFFFAOYSA-N 315.106 4.521 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(F)c(F)c(F)c3[nH]2)c1F 587152820 RKPHJFSMGNYKOV-JGVFFNPUSA-N 324.252 4.530 0 1 DJAF COc1ccc(NC(C)(C)c2nc3c(C)ccc(C)c3[nH]2)cc1 587201539 REWBUQGCQIKNLZ-UHFFFAOYSA-N 309.413 4.536 0 1 DJAF CC/C(=C\c1nc2ccc(C(=O)OC)cc2[nH]1)c1ccc(C)cc1 587967173 LYNIASRGVVTVSD-WYMLVPIESA-N 320.392 4.609 0 1 DJAF Cc1ccc([C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)c(C)c1 963115524 VPGFXINFZZXMKM-RXVVDRJESA-N 309.428 4.727 0 1 DJAF c1coc([C@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCCC[C@H]23)c1 1857536159 XMWHFJAOACPYRI-UIAACRFSSA-N 309.409 4.793 0 1 DJAF Fc1cccc(Nc2ccnc3cc(Br)ccc23)c1 1857576356 AZPVKFUKVGIESY-UHFFFAOYSA-N 317.161 4.880 0 1 DJAF Cn1c(-c2cccc(Cl)c2)cc2cc(CCC(=O)O)ccc21 1857632711 BGROZJVFRIAXPV-UHFFFAOYSA-N 313.784 4.516 0 1 DJAF CC1=C[C@@H](O)CC(C)=CC[C@@](C)(CCC(=O)C(C)C)C=CC1 2356430125 HCLWGYFDYQBGJU-QUCCMNQESA-N 304.474 4.992 0 1 DJAF O=C(O)c1ccc(NCCCc2c(Cl)cccc2Cl)cc1 29205745 DXZNQVAQVYBKBO-UHFFFAOYSA-N 324.207 4.736 0 1 DJAF Cc1cccc(Nc2nc(-c3ccncc3Cl)cs2)c1 45245624 UTQSBJYKSDEEMZ-UHFFFAOYSA-N 301.802 4.911 0 1 DJAF C[C@@H]1CCCN1CCc1ccc2nc(-c3ccsc3)ccc2c1 49046944 VWVKTJUUIXCTMF-OAHLLOKOSA-N 322.477 4.990 0 1 DJAF COc1ccc(CN2CC[C@H]3C[C@@H]2c2cc(Cl)ccc23)cc1 61942345 ZIEZOPLNSZFWFY-IFXJQAMLSA-N 313.828 4.783 0 1 DJAF Oc1ccc(-c2oc3ccccc3c2-c2cc(O)cc(O)c2)cc1 95553619 BOHWOYCBAXPKBF-UHFFFAOYSA-N 318.328 4.884 0 1 DJAF COc1cc([C@@H]2C[C@H]2/C=C/c2ccccc2)cc(OC)c1OC 95585667 RBAGFNBNYRHTDZ-FKLRVFMWSA-N 310.393 4.529 0 1 DJAF CCc1nccn1Cc1c(-c2ccccc2)oc2ccccc12 96911284 VCIRECVXSCDLNS-UHFFFAOYSA-N 302.377 4.907 0 1 DJAF COc1cc(NCc2ccc(Cl)s2)ccc1-c1cnco1 96935293 XBWUBORBRAUTNJ-UHFFFAOYSA-N 320.801 4.677 0 1 DJAF C[C@]1(Cc2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587535212 JGUJOIXAMITZQG-IBGZPJMESA-N 312.434 4.594 0 1 DJAF C/C(=C/c1nc2ccnc(Br)c2[nH]1)C1CCCCC1 587966744 GOTJYBAELCZDHI-KTKRTIGZSA-N 320.234 4.704 0 1 DJAF CC[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@@H](O)C[C@@H]21 2356596346 GSYGABCZSUAKHS-UNLOAFCFSA-N 308.506 4.697 0 1 DJAF CCCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2 15153245 VRSFTZQAXMGNIE-WINNHGFUSA-N 306.446 4.570 0 1 DJAF C/C1=C\[C@H](O)C[C@@](C)(O)/C=C\[C@@H](C(C)C)CC/C(C)=C/CC1 96903872 RIVKDDXPCFBMOV-SALPLZALSA-N 306.490 4.783 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(C)c1C)CC2=O 587476879 BSFKHSYDEOOOPV-IBGZPJMESA-N 310.393 4.668 0 1 DJAF Cc1ccc2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc2c1 653672884 VLPNHGIACIUNEC-UHFFFAOYSA-N 319.336 4.624 0 1 DJAF CN(C)[C@@H]1CCc2c(cccc2-c2ccc(F)cc2Cl)C1 1911570888 TZZHMMPVRFEYGK-CQSZACIVSA-N 303.808 4.565 0 1 DJAF CC1=CC[C@@H]2[C@H](C=C(C(C)C)CC1)[C@](C)(O)CCC[C@@]2(C)O 2356627873 YZJPYTOQBAVAMU-IYWMVGAKSA-N 306.490 4.617 0 1 DJAF O=C1N(c2ccccc2)[C@@]2(c3ccccc3)C[C@H]3CCC[C@@]13S2 6009924 HZNSFJWOZITKMB-UXPWSPDFSA-N 321.445 4.562 0 1 DJAF CCc1c(C(=O)O)ccc2c1CC[C@@H]1C(C)(C)CCC[C@@]21C 13400014 REZJTIQZMQUTIO-XLIONFOSSA-N 300.442 4.977 0 1 DJAF biogenic CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21 13560903 SPMRKSIEUHZTAA-DYVFJYSZSA-N 322.235 4.798 0 1 DJAF CC1=CC[C@@H]2C(=CC(=O)CC2(C)C)[C@]1(C)CC[C@H](C)CC(=O)O 14619590 QZOXFPXAAQSWEA-GQWAEJPESA-N 318.457 4.775 0 1 DJAF biogenic Cn1c2c(c3ccc(O)cc31)C(C)(C)Sc1cc(O)ccc1-2 34801471 GEZZUFGGOBWPET-UHFFFAOYSA-N 311.406 4.597 0 1 DJAF CC(=O)Oc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 40393841 SHPDJRVURUILFF-UHFFFAOYSA-N 303.317 4.573 0 1 DJAF Cn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1 40425335 AMRNFCHSNOKVDZ-UHFFFAOYSA-N 323.827 4.606 0 1 DJAF C[C@H]1CCC[C@]23CCN(C=C4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 100802765 VBZDZWBYKYVNKN-NZYDNVMFSA-N 323.480 4.764 0 1 DJAF CC(C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H](CCO)C[C@H]3CC[C@]12C 169372672 FCJFBYQAMNQGPO-ZMYBMPLZSA-N 308.506 4.795 0 1 DJAF C[C@H](CCO)CC[C@@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12 238754123 RYZMXJAWCKWVRC-LERVOYGESA-N 308.506 4.556 0 1 DJAF CCc1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1 587107468 TXOLOQONGGXCOU-UHFFFAOYSA-N 304.315 4.735 0 1 DJAF CCNc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587514957 YSLJAXDPULFSQB-FQEVSTJZSA-N 321.420 4.704 0 1 DJAF CCc1cc(-c2nc(-c3ccc(F)c(F)c3)cs2)ccn1 587921936 CQJBBXAPPSJLPG-UHFFFAOYSA-N 302.349 4.713 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C1 587969010 KNSDXBPOYAYYAQ-NXEZZACHSA-N 322.355 4.814 0 1 DJAF CC(=O)[C@@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21C 40712820 FNXZGMYVVGNQMI-XRXFAXGQSA-N 310.437 4.564 0 1 DJAF COc1cc(Cl)ccc1-c1nc2ccc3nc(C)ccc3c2[nH]1 587066911 VLTVSDGMCVQETA-UHFFFAOYSA-N 323.783 4.749 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)cc(Cl)c1)O2 587379676 VWZDWEUDGWKMMB-HNNXBMFYSA-N 322.191 4.591 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(CCC=C(C)C)CC2=O 587478037 APYWRQOQIAEREG-IBGZPJMESA-N 302.414 4.815 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](CC1CCCCC1)CC2=O 587483498 QPMBZOXNNAFARA-CQSZACIVSA-N 302.414 4.649 0 1 DJAF O=C1C[C@@H](C2(c3ccccc3)CC2)Oc2c1ccc1c2CCCC1 587527986 YIDYVUNJJQJQSJ-FQEVSTJZSA-N 318.416 4.631 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=CCCCC2)N1 587819132 GTQZVOUYYQOQIZ-HWPZZCPQSA-N 324.237 4.664 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(Br)nc3[nH]2)C1 587969992 WSNXGOBGLQFEBE-NXEZZACHSA-N 322.250 4.650 0 1 DJAF COc1c(C(=O)[C@@H](C)c2ccccc2)ccc2c1C=CC(C)(C)O2 1857574902 WJRXZYNWLXIZDV-AWEZNQCLSA-N 322.404 4.866 0 1 DJAF CC(=CCO)CC[C@@H]1[C@H](CO)CC[C@H]2C(C)(C)CCC[C@@]21C 2356434711 BLBVZNJLEIQZIC-HLNWXESRSA-N 308.506 4.556 0 1 DJAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ccc(F)cc2)N3C)cc1 13676217 RYRHNOGQFYLMHQ-BQJUDKOJSA-N 309.428 4.868 0 1 DJAF CCCN1CC(C)=C[C@@H]2c3cccc4[nH]c(SC)c(c34)C[C@H]21 13826372 XMHCKVUERDSXCW-RHSMWYFYSA-N 312.482 4.570 0 1 DJAF CCCCOc1ccc([C@@H](CC(=O)O)c2cccc(F)c2)cc1 14978877 IDHKEDGLAHYYER-GOSISDBHSA-N 316.372 4.611 0 1 DJAF CN1CCC2(CC1)S[C@H](c1ccc(F)cc1)c1ccccc12 27880354 RPVCEDKJLQODEW-GOSISDBHSA-N 313.441 4.583 0 1 DJAF CN1CCC(=C2c3cc(Cl)ccc3C=Cn3cccc32)CC1 28096505 VKQBOOLQCCBQAZ-UHFFFAOYSA-N 310.828 4.610 0 1 DJAF CCN1CC[C@@H]2[C@@H](C1)c1ccc(C)cc1[C@H]2c1ccc(C)cc1 38690100 AYJJTPLDSZAGGA-HJNYFJLDSA-N 305.465 4.874 0 1 DJAF Cc1c(-c2ccnc(N)n2)sc2ccc(-c3ccccc3)cc12 49050123 BKTUBUVPPGLBKD-UHFFFAOYSA-N 317.417 4.916 0 1 DJAF Cn1c(-c2ccco2)nc2cnc(Nc3ccccc3Cl)cc21 74388482 WXKHEGMIILPXJP-UHFFFAOYSA-N 324.771 4.625 0 1 DJAF C/C1=C/C[C@H](C(C)(C)O)CC/C(C)=C\CC/C(CO)=C\CC1 238772144 WTYFBWVPJWAKKV-NVEMBHIFSA-N 306.490 4.929 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(C)c(-n3nnc4ccccc43)c2c1 587640957 CUPANWWGMJKGEL-LBPRGKRZSA-N 304.397 4.724 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(Cc3ccc(Cl)cc3)n1)O2 587874329 VHUWUNBZRPWDRL-UHFFFAOYSA-N 300.720 4.497 0 1 DJAF COc1cccc(C2(c3nc4ccc(F)c(C)c4[nH]3)CCCC2)c1 587930023 CDEDRAXLRLHCBV-UHFFFAOYSA-N 324.399 4.879 0 1 DJAF Cc1ccc(CC[C@H]2NCCc3c(Cl)cc(Cl)cc32)cn1 963114931 YFRKGZVEZNRFBI-QGZVFWFLSA-N 321.251 4.516 0 1 DJAF Cc1cc(CN2CCCCC2)cc(C)c1NC(=O)CC(C)(C)C 1857638450 BTLQPRWZFBDQFO-UHFFFAOYSA-N 316.489 4.664 0 1 DJAF CCCc1c(CC=C(C)CC=CC(C)C)oc(=O)c(C)c1O 2356336892 RSPHANBIMXMURX-UHFFFAOYSA-N 304.430 4.697 0 1 DJAF CC1=CC=C(C(C)C)[C@H](O)CC(C)=CCC=C(C)[C@H](O)CC1 2356375276 XGJYGZRCZJNSIR-WOJBJXKFSA-N 304.474 4.704 0 1 DJAF CC1=CCCC(C)=CC[C@@H](C(C)(C)O)CC[C@@](C)(O)C=CC1 2356675782 FCDLTPAUPWEQQW-QUCCMNQESA-N 306.490 4.928 0 1 DJAF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]12CC=C(C)[C@H](O)C2)C(=O)O 2356747661 NCGFVCSHBVQLHK-MDELTROSSA-N 320.473 4.567 0 1 DJAF Clc1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1 1633446 VYERSUGCIQQFTN-UHFFFAOYSA-N 313.769 4.667 0 1 DJAF CSc1ccc(C/C(=C/c2ccc(Cl)cc2)[N+](=O)[O-])cc1 66097745 AAFCZFABFLBQPK-GDNBJRDFSA-N 319.813 4.922 0 1 DJAF CO[C@@]1(CO)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 95913546 HVFKLKUNMUJCRB-JFLLUYDKSA-N 320.517 4.797 0 1 DJAF biogenic,in-vitro Brc1ccc(-c2ncncc2-c2cccs2)s1 299865298 TWGCMSZFAGLEOG-UHFFFAOYSA-N 323.240 4.696 0 1 DJAF Cc1ccc2c3c(cc(-c4cccnc4)nc13)-c1ccccc1C2=O 587096097 GODRXAOMKZIACA-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF C[C@@]1(C(=O)c2coc3ccc(Cl)cc23)CC1(Cl)Cl 587278393 LLEMLGZPHLCGFZ-LBPRGKRZSA-N 303.572 4.853 0 1 DJAF CCCc1c(O)ccc2c1OC1(CC2=O)C2CCCC1CCC2 587481508 MPHFRFLXSIJODT-UHFFFAOYSA-N 314.425 4.649 0 1 DJAF CC/C(=C\c1nc2cc3c(cc2[nH]1)OCO3)c1ccc(C)cc1 587967635 PMDKSFKLCIYMGD-MDWZMJQESA-N 306.365 4.551 0 1 DJAF COC(=O)c1cccc2c1Nc1ccccc1C21CCCCC1 621477716 JCKXBTSSKBRCPN-UHFFFAOYSA-N 307.393 4.780 0 1 DJAF C[C@]12CC[C@H]3[C@@H]([C@H]4[C@@H](C5=CCCC[C@@]53C)C4(F)F)[C@@H]1CC[C@@H]2O 653760942 OWEZHBXYFLGRMF-RDMYBHIHSA-N 322.439 4.801 0 1 DJAF COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCC3)cc1 653819861 QNAZTEZDXHGTJA-AATRIKPKSA-N 321.464 4.719 0 1 DJAF COc1ccc2c(c1)[C@H](C[C@H](C)C(F)(F)F)N(C(C)C)CC2 962096844 ZYGOHIGKBBOAPM-LRDDRELGSA-N 315.379 4.591 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C2 13302214 XEJHUBFVQWSNJW-HBFSDRIKSA-N 302.458 4.517 0 1 DJAF biogenic Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCC2)n1 28824763 FYCNJRZAIAGPQL-UHFFFAOYSA-N 321.346 4.825 0 1 DJAF O=C(c1ccccc1)[C@@H]1CCCc2c1nc1cccc3c1c2CC3 587214813 ZHROUAYGOVWXFA-GOSISDBHSA-N 313.400 4.636 0 1 DJAF C[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587526072 QTTJNADHNGZFDK-JLCFBVMHSA-N 318.416 4.933 0 1 DJAF Cc1ccc(-c2[nH]c3cc(F)ccc3c2C(=O)C(F)F)cc1 587634280 USQVRTKJUWWYIJ-UHFFFAOYSA-N 303.283 4.730 0 1 DJAF CCn1nccc1-c1ccc2c(Nc3ccccc3)ccnc2c1 1772614100 DKGRUFMSYGFNTG-UHFFFAOYSA-N 314.392 4.862 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C 2356399441 VNVXCWYCEXXIIF-HLIPFELVSA-N 304.474 4.683 0 1 DJAF COC(C)(C)[C@@H](O)CCC(C)=CCCC(C)=CCCC(C)=O 2356529446 HMWOJWOBZVLXGN-SFHVURJKSA-N 310.478 4.595 0 1 DJAF CC(=CCO)CCC1=C(C)[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]12C 2356684060 JBBNHTOZZBOLGD-GGPKGHCWSA-N 306.490 4.619 0 1 DJAF CCC[C@H](OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O 13671683 DXAZLKAOWFRAEW-KRWDZBQOSA-N 318.800 4.777 0 1 DJAF CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1 13800797 IKYXUFYHDWVXST-XIGZGLEXSA-N 321.464 4.676 0 1 DJAF in-vivo CCS[C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1 72115056 XXDCATIIZPFAFR-SFHVURJKSA-N 300.423 4.762 0 1 DJAF C[C@H](CC[C@@]1(C)[C@H](C)CC=C2[C@@H]1CC[C@H](O)C2(C)C)CC(=O)O 85857371 QECQQOYTMQZCJY-ZNRGTERASA-N 322.489 4.647 0 1 DJAF FC(F)(F)c1ccc(-c2ccc3c(c2)C[C@H]2CNC[C@H]3C2)cc1 101022500 UOODLUFDPIXJIH-MLGOLLRUSA-N 317.354 4.622 0 1 DJAF Cn1ccc2c(-c3cccc(C=O)c3)cc3c(c21)[C@@H]1CC[C@@H]3O1 103043982 DYKUHRUAZBUTSP-ROUUACIJSA-N 303.361 4.564 0 1 DJAF CCCC[C@H](COc1ccc(C(=O)O)cc1)Cc1ccccc1 103180385 VSUSLCXDDWFRSB-KRWDZBQOSA-N 312.409 4.813 0 1 DJAF Cc1nc2c(-c3cccc4ccccc34)c(C)nn2c(O)c1Cl 103521288 FOPNDCUBJQMLHB-UHFFFAOYSA-N 323.783 4.525 0 1 DJAF CC(C)(C)c1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2n1 586897752 ITGZJRJQHKIHNN-UHFFFAOYSA-N 321.424 4.507 0 1 DJAF c1cc(-c2ccsc2)cc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587026256 BMSPUXXCKQYINI-UHFFFAOYSA-N 320.373 4.687 0 1 DJAF Cc1cccc(Cc2nc(-c3ccc(F)c(F)c3)cs2)c1 587922501 UQEUHOBQYKCMED-UHFFFAOYSA-N 301.361 4.988 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(F)cc(F)c2[nH]1 587951214 GACIWCVFKQRSDW-WBIUFABUSA-N 308.372 4.888 0 1 DJAF CC/C(C)=C(\N)C[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962663998 FKWXQNXIKUMBDY-CSMMYAOASA-N 320.480 4.747 0 1 DJAF C[C@H]1c2ccccc2C[C@@]2(C)c3[nH]c4ccccc4c3CCN12 2356285089 MWDNQZGEYJXHIY-QKKBWIMNSA-N 302.421 4.559 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2C[C@@H](O)C=C(C)[C@@]2(C)CC[C@H]1C 2356487943 SDNCUWYLZFLTRE-SQRAORDBSA-N 320.473 4.567 0 1 DJAF Cc1ccc(C2=CCN(C)C(=O)N2c2ccc(Cl)cc2)cc1 203463483 GQAGLADYKLOEOK-UHFFFAOYSA-N 312.800 4.561 0 3 DJAF O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1 1655116 SYGNSFGBDJEBOK-UHFFFAOYSA-N 317.175 4.636 0 1 DJAF C/C(=C\C(=O)O)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@@H]1CC[C@H]1O[C@]12C 35905989 ZIERSMJBWUDONC-XYHGBDLASA-N 320.473 4.808 0 1 DJAF CC(C)(C)CNCc1coc(-c2ccc(Cl)cc2Cl)n1 72185807 PCFPXQUKUVXSMU-UHFFFAOYSA-N 313.228 4.784 0 1 DJAF CN1[C@H]2CC[C@H]1[C@@H](Cc1ccccc1)C[C@H]2Cc1ccccc1 101051029 IVOKVSCIEVHNAL-LRSLUSHPSA-N 305.465 4.571 0 1 DJAF Cc1cc([C@@H]2[C@@H]3CC[C@@H](C[C@H]2c2ccc(F)cc2)S3)on1 101388745 LXAGRMZFEDEAAM-NXNVCVFFSA-N 303.402 4.657 0 1 DJAF Cc1cccc([C@H]2N[C@H](c3cccc(C)c3)[C@@H](C)C(=O)[C@@H]2C)c1 169302548 AHESAKCLGLIIOI-YKCBXCCJSA-N 307.437 4.530 0 1 DJAF CC1=CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@]2(CO)CC/C(C)=C\C(=O)O 169422740 JPYCZNZJJGAYJR-JLLMCQIPSA-N 320.473 4.569 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4cnc(Cl)cc4[nH]3)cc2)o1 586903183 MOTSBTSZDWQMNE-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)(C(C)(C)C)O2 587412150 HHXMJYPWOUXFJM-SFHVURJKSA-N 315.438 4.546 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1C(C)=CCC[C@@H]1C)CC2=O 587481393 LLTXUWKAYWBNLR-FASAQXTFSA-N 314.425 4.671 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)c1ccccc1)CC2=O 587491307 WENUDVYTYOZRAD-SPLOXXLWSA-N 324.420 4.872 0 1 DJAF C(=C/c1cn2c(-c3cccs3)cnc2cn1)\c1ccccc1 653755617 BYEVTHHZJGEPIM-CMDGGOBGSA-N 303.390 4.628 0 1 DJAF CN(c1cccc(F)c1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1 101879403 ZPQHEEIPCBIUCN-QZTJIDSGSA-N 322.383 4.992 0 3 DJAF Clc1cc(NCc2ccccc2)c2[nH]c3cnccc3c2c1 13535872 KGBIDBSDQRROJU-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccc(OC)cc1 27867476 VYBMSFYGKRSJPQ-FCEUIQTBSA-N 321.464 4.575 0 1 DJAF COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\C(C)=Nc2ccc(C)cc21 28570036 QTWALDBMDCZWGX-GXDHUFHOSA-N 317.392 4.973 0 1 DJAF C[C@@H](NC1=NCCCCC1)c1ccc2c(c1)Cc1ccccc1-2 39369536 ICRWYJLRZKTTSZ-OAHLLOKOSA-N 304.437 4.881 0 1 DJAF C[C@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@H]2CCN(C)C[C@@H]21 73159348 UEAKXCHESFVOJA-CKYFFXLPSA-N 323.267 4.702 0 1 DJAF Cc1ccc(C(=O)n2cc(C)n(-c3cccc(C)c3)c2=S)cc1 98082795 QRCIWGNAOBMGML-UHFFFAOYSA-N 322.433 4.622 0 1 DJAF CC(C)(C)c1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2n1 587041734 DRZPMKRLEIUWTJ-AWEZNQCLSA-N 309.438 4.645 0 1 DJAF Cc1cc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1Cl 587174920 OBYMMNDMNYNCLK-UHFFFAOYSA-N 313.763 4.736 0 1 DJAF Cc1cc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2cc1C 587258301 FXDLAUQVXSCISS-SFHVURJKSA-N 315.420 4.575 0 1 DJAF Cc1cc(F)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505917 QTZNBIOHUGAZQH-IBGZPJMESA-N 310.368 4.719 0 1 DJAF Cc1cc2[nH]c([C@H](C)Oc3ccc4ccccc4c3)nc2c(C)n1 587951764 PQBAJPCLBVJBSC-AWEZNQCLSA-N 317.392 4.868 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)Cc1cc(C)ccn1 963235627 XBXUIVQKHMVZFS-UWJYYQICSA-N 308.469 4.505 0 1 DJAF C=Cc1ccc(OC)c(-c2cc(COC(=O)C(C)=CC)co2)c1 2356500112 OACASUBCHKVXPO-UHFFFAOYSA-N 312.365 4.608 0 1 DJAF CC(C)=CCN1CCC2(CC1)O[C@@H](CCCF)c1ccccc12 45319516 JOPMQBOGLVNUSY-IBGZPJMESA-N 317.448 4.765 0 1 DJAF C[C@H](COC(=S)Nc1ccc(Cl)cc1)c1ccccc1 45498179 FNAVTEHQGXCQGY-GFCCVEGCSA-N 305.830 4.857 0 1 DJAF CCCC(CCC)NCc1coc(-c2ccc(OCC)cc2)n1 72181056 YVZJVEIULFHIGC-UHFFFAOYSA-N 316.445 4.799 0 1 DJAF C[C@H]1c2ccoc2C[C@H]2[C@H]1C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C 238740171 GPSVNHQUZLUPFI-VFXRMCHZSA-N 302.458 4.769 0 1 DJAF c1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c2c1CCCC2 586892187 VBBWEUWXSVRBJC-WLNNIECUSA-N 306.453 4.910 0 1 DJAF Cc1c(F)ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc12 587033835 NUAQWWNJYYJMQC-SECBINFHSA-N 300.402 4.864 0 1 DJAF O=C(Nc1ccccc1Cl)c1nc2cc(Cl)ccc2s1 1857631820 MWQOJZXGZPFEAG-UHFFFAOYSA-N 323.204 4.855 0 1 DJAF CC1=CC[C@@H]2[C@H](C=C(C(C)C)CC1)[C@](C)(O)CCC[C@]2(C)O 2356627871 YZJPYTOQBAVAMU-FUMNGEBKSA-N 306.490 4.617 0 1 DJAF O=C(NC1CCCCC1)Oc1cccc(-c2cccc(F)c2)c1 13583472 MCNDXCUHXOOQMA-UHFFFAOYSA-N 313.372 4.914 0 1 DJAF CC(C)=CCc1cc(/C=C\C(=O)O)cc(CC=C(C)C)c1O 14449010 KABCFARPAMSXCC-YFHOEESVSA-N 300.398 4.507 0 1 DJAF CCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1 28825637 PJWPWYMCLCQLBD-UHFFFAOYSA-N 304.608 4.570 0 1 DJAF COc1cc(-c2nc(-c3ccc(SC)cc3)cs2)ccn1 30447528 CIDUTOWAZZBIKK-UHFFFAOYSA-N 314.435 4.603 0 1 DJAF CC1(C)C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 38156252 IFQGCFSQXXEGDT-XRSMLWNUSA-N 314.469 4.724 0 1 DJAF C1=C(c2ccccc2)C(N2CCCCC2)=Nc2ccccc2C1 101798952 MRXJKUUOCBMLJD-UHFFFAOYSA-N 302.421 4.842 0 1 DJAF COc1cc2nc(-c3c(C)ccc4ccccc34)[nH]c2cc1OC 586883711 MVADBAVLRRQFFK-UHFFFAOYSA-N 318.376 4.709 0 1 DJAF Cc1c(Cl)ccc2nc(CCc3ccccc3Cl)[nH]c12 587059288 NQQLWCUKHBUBPM-UHFFFAOYSA-N 305.208 4.963 0 1 DJAF CCc1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1 587079374 DBLRHMDURSFTPZ-UHFFFAOYSA-N 309.800 4.782 0 1 DJAF Cc1nc(-c2ccccc2)[nH]c1-c1cc2c3c(cccc3n1)CC2 587211742 KUPUVYJPOZEZMI-UHFFFAOYSA-N 311.388 4.699 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CC(C)=C[C@H](C)C1)CC2=O 587482546 OPAGYIULANFPBH-PJFSTRORSA-N 314.425 4.671 0 1 DJAF C[C@@H]1c2ccccc2C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526775 SBPFYEGQGXFYCE-PEBXRYMYSA-N 318.416 4.629 0 1 DJAF COC(=O)c1c(-c2ccccc2F)[nH]c2c(C)cc(Cl)cc12 587624363 IAFLKNGETNHNKR-UHFFFAOYSA-N 317.747 4.722 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(C)nc(C)cc2[nH]1 587952462 RLWDXRIDXIONOQ-PJODQICGSA-N 301.434 4.621 0 1 DJAF Oc1nc(-c2ccccc2)c2ccc(-c3ccc(F)cc3)cc2n1 1772643034 XNJYIBWIBPUQHX-UHFFFAOYSA-N 316.335 4.809 0 1 DJAF CC[C@H](C)COc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1 14978862 WUSUIPCZTUWOIS-KXBFYZLASA-N 312.409 4.718 0 1 DJAF O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1 27865363 KEHBAKKHOWNPQM-SOFGYWHQSA-N 307.176 4.682 0 1 DJAF COc1ccc(-c2[nH]c3ccc(CC(C)C)cc3c2C=O)cc1 28651219 KBEJAXHPZULESC-UHFFFAOYSA-N 307.393 4.855 0 1 DJAF CN(c1cc(Oc2ccccc2Cl)ncn1)C1CCCCC1 82067880 WVSVANDYVVDVSG-UHFFFAOYSA-N 317.820 4.691 0 1 DJAF C/C1=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)C/C=C(\C)CC(=O)C1 169291195 QZVGSTYTRPBOKT-SYUGAPNVSA-N 304.474 4.992 0 1 DJAF CN1[C@H]2CCC[C@H]1[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)C2 253685438 IYBKEDHHRDRBQJ-XSDIEEQYSA-N 319.448 4.526 0 1 DJAF Oc1cccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c12 587145287 KHSHARJOTWEKLU-UHFFFAOYSA-N 318.351 4.665 0 1 DJAF Cc1ccc2c(ccc3nc(/C=C\c4ccc(F)cc4F)[nH]c32)n1 587152141 ZGUFPTKFXAJPBG-WTKPLQERSA-N 321.330 4.868 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C(C)(C)C)cc1)O2 587406797 VLEHKHMANOJKSA-OAQYLSRUSA-N 323.436 4.755 0 1 DJAF Cc1cc(C)cc(OCc2nc3cc(Cl)cc(C)c3[nH]2)c1 587564953 RGYRJWQHQGSKIX-UHFFFAOYSA-N 300.789 4.721 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1cccc(F)c1 587631019 UTVIQNBTWZZDHO-UHFFFAOYSA-N 320.726 4.660 0 1 DJAF COC1=C(OC)[C@@H](OC)CC(/C=C/c2ccc3ccccc3c2)=C1 1857574316 GKGPMJJODIMXTG-IBDYFIJFSA-N 322.404 4.703 0 1 DJAF CCC=CCC[C@H](O)CC=CCCCCCCCC(=O)OC 2356654914 PGFFLQJCDSJXNQ-SFHVURJKSA-N 310.478 4.944 0 1 DJAF CCc1cn2cccc(OCc3c(Cl)cccc3Cl)c2n1 13778234 LQJUFYWVZUEILG-UHFFFAOYSA-N 321.207 4.783 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@H](O)CC[C@@H]4[C@H]3CC[C@]12C 34403134 RDFMQBKOMXNOIG-IPQNIRAVSA-N 318.501 4.595 0 1 DJAF CCOc1ccc(-c2cc(N[C@H]3CCCC[C@@H]3C)ncn2)cc1 82162209 UBABTOOFCCSZGB-YOEHRIQHSA-N 311.429 4.533 0 1 DJAF CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1=O 85668326 CGAKBBMRMLAYMY-ZCFGOOPCSA-N 316.441 4.633 0 1 DJAF C/C=C(/C)C(=O)O[C@@H]1C/C=C(/C)CCCC(C)(C)[C@@H](O)/C=C\1C 144130427 PEHOVSYWKFYAKR-YSZRUKCESA-N 320.473 4.718 0 1 DJAF C=CC1=C(C)[C@H]2O[C@H](O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 169446393 LYHHJTUWLMOJRZ-NUABRCLCSA-N 304.474 4.839 0 1 DJAF Cc1c(-c2nc3cc(C(C)(C)C)ccc3[nH]2)oc2c1[C@H](O)CCC2 586905602 VKJLDBALRKCTAX-OAHLLOKOSA-N 324.424 4.799 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(C)c(F)cc2[nH]1 587156565 WCWMMPNNDMLDJV-OAHLLOKOSA-N 302.324 4.680 0 1 DJAF Cc1nc2cccc3c2c(c1CC(C)C)-c1ccccc1C3=O 587206974 PTYGXEUVUBZQHD-UHFFFAOYSA-N 301.389 4.953 0 1 DJAF O=C(c1cccs1)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633374 BRXFSSZMIHCDLW-UHFFFAOYSA-N 313.275 4.618 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2 2356664444 UVHYLUJFQSYBEK-SOVGHPHASA-N 302.414 4.747 0 1 DJAF COc1ccc2c(c1)OC[C@@H]1Oc3ccc4ccccc4c3C=C21 2356815639 CTYPOHVOJGGAEY-NRFANRHFSA-N 316.356 4.542 0 1 DJAF O[C@@H](c1cccc(Cl)c1)c1nc(-c2ccccc2)cs1 61908778 UECUOCCVFWYPMH-HNNXBMFYSA-N 301.798 4.545 0 3 DJAF COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)C1CCCCC1 13517796 QILYLJIMDLIORW-CQSZACIVSA-N 301.213 4.830 0 1 DJAF CCO[C@H](c1ccc(Cl)cc1)[C@H](OC(C)(C)C)n1ccnc1 45358047 HPWALABPTWRDBX-CVEARBPZSA-N 322.836 4.628 0 1 DJAF OCCCCC[C@@H](O)c1ccc(-c2cccc(Cl)c2)cc1 64379351 PXNNRQDFXOVGSD-GOSISDBHSA-N 304.817 4.593 0 1 DJAF CC(=O)CC[C@H]1[C@@H](C[C@@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C 95099205 XBFZOHMYMWZROB-XOKHGSTOSA-N 316.441 4.551 0 1 DJAF biogenic,in-vitro CCCCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21 96922760 LTWTWEQCQZROLU-UHFFFAOYSA-N 315.440 4.930 0 1 DJAF CC(=O)CC[C@@H]1[C@](C)(OC=O)CC[C@@H]2C(C)(C)CCC[C@@]12C 504143314 LVMFSGRJDKFVAO-UKBAYJJMSA-N 308.462 4.530 0 1 DJAF biogenic Fc1cnc2[nH]c([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2c1 587051533 SYZAZCJXJCKZOU-RKDXNWHRSA-N 322.170 4.675 0 1 DJAF Cc1cc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c2cc1C 587242579 WOISSCFERZFHDA-UHFFFAOYSA-N 321.424 4.831 0 1 DJAF O=C1C[C@H](c2ccc3c(c2)CCC3)Oc2c1ccc1c2CCCC1 587523485 JHPVFOFZCMPVBF-OAQYLSRUSA-N 318.416 4.761 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(-c3cc(C(=O)OC)n(C)c3)c(C)c2c1 587641501 GKRHFUDDCRCIES-LBPRGKRZSA-N 324.424 4.782 0 1 DJAF CC(C)c1ccc(Nc2cc3c(cn2)ncn3CC2CC2)cc1 74388548 CADDZVJZXKXGKV-UHFFFAOYSA-N 306.413 4.708 0 3 DJAF Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccn2)n1 74610 RFKZLAHCDUPOMC-UHFFFAOYSA-N 313.813 4.652 0 1 DJAF C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1 13745067 QTSPAYWZFDRSJK-ACCUITESSA-N 310.393 4.948 0 1 DJAF C(=C\C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12 26665153 ZNARRZNSRNXCPB-KHPPLWFESA-N 318.420 4.753 0 1 DJAF NCCSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 34645156 UZCXWMDBXCJWSY-UHFFFAOYSA-N 312.265 4.775 0 1 DJAF Clc1ccc(-c2ccnc(-c3ccccn3)n2)cc1Cl 38600282 TUYINAUNZVWOCW-UHFFFAOYSA-N 302.164 4.512 0 1 DJAF C[C@H]1CC[C@@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1 45354154 RTIKERGWNGSDJW-PHIMTYICSA-N 322.239 4.828 0 1 DJAF C1=Cc2sccc2C2(CCN(CC3CCCCC3)CC2)O1 84654278 FFAQRPBBIZKKKZ-UHFFFAOYSA-N 303.471 4.620 0 1 DJAF CC(C)N(Cc1cnc[nH]1)c1cccc(Oc2ccccc2)c1 96177508 IYBQAEQBXHGFDQ-UHFFFAOYSA-N 307.397 4.617 0 1 DJAF CCCN(CC1CC1)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1 103050386 FQOHLVLHWKJIFL-ROUUACIJSA-N 310.441 4.711 0 1 DJAF FC(F)(F)c1ccc2[nH]c([C@H]3Cc4ccccc4S3)nc2c1 317347498 SOSUXHAVUWISAG-CQSZACIVSA-N 320.339 4.971 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2c(C)cnc(Cl)c2[nH]1 587156832 ZZOPFMULZNZOTJ-LLVKDONJSA-N 319.767 4.589 0 1 DJAF O=C1C[C@H](CCc2ccc(F)cc2)Oc2c1ccc1c2CCCC1 587510222 VTPTXNKIYUZYIB-KRWDZBQOSA-N 324.395 4.671 0 1 DJAF Cc1cc(Cl)cc2c(-n3ccnc3)c(-c3ccccc3)[nH]c12 587627349 SUKNKKBMVDOKIH-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF COc1ccc2cc([C@@H](C)c3nc4ccc(O)cc4[nH]3)ccc2c1 587933939 ATQGKMASYRSRFE-GFCCVEGCSA-N 318.376 4.582 0 1 DJAF CC(C=CC1=C(C)CCCC1(C)C)=CO[C@H]1C=C(C)C(=O)O1 2356465360 OTIYLZVFQIMLQH-QGZVFWFLSA-N 302.414 4.819 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(CO)CC[C@H]1C 2356784724 PVBKHWHXNRGSBL-MCYKXBRJSA-N 320.473 4.569 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CO[C@H]3CC(=O)[C@@H]([C@@H]3C)[C@H]21 2356790945 GFENDEHEJRVJJS-CCEQCLNRSA-N 302.458 4.555 0 1 DJAF CCC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccccc1 84654417 PYWWUQYTGHSKNR-OAHLLOKOSA-N 300.427 4.680 0 1 DJAF O=C(O)c1ccc(NC(c2ccccc2)c2ccccc2)cc1 168316384 ZNRARLQWOJSMPQ-UHFFFAOYSA-N 303.361 4.586 0 1 DJAF O=C1N(c2ccccc2)[C@@]2(c3ccccc3)C[C@@H]3CCC[C@]13S2 195500323 HZNSFJWOZITKMB-DBVUQKKJSA-N 321.445 4.562 0 1 DJAF Nc1ncnc2c1sc1cc(-c3cccc(Cl)c3)ccc12 205456946 PNCBSFRSASPYKQ-UHFFFAOYSA-N 311.797 4.747 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)cc1 586882135 UVZKGTIOSTVISM-KRWDZBQOSA-N 322.412 4.641 0 1 DJAF C[C@H](Sc1ncccn1)c1nc2cccc(C(C)(C)C)c2[nH]1 586963818 QTIMFNGJRCDAKP-NSHDSACASA-N 312.442 4.504 0 1 DJAF Fc1cnc2[nH]c([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2c1 587051530 SYZAZCJXJCKZOU-IUCAKERBSA-N 322.170 4.675 0 1 DJAF CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587633198 UNIFVUZCTMZLQM-UHFFFAOYSA-N 317.747 4.804 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(F)c(C)c2C)N1 962939545 BOSBXTZKFDRXRK-JLTOFOAXSA-N 322.427 4.938 0 1 DJAF CC1(C)Cc2ccccc2[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963107162 KKHGIFKAUMGUEQ-VGOFRKELSA-N 321.439 4.672 0 1 DJAF Cc1ccccc1-c1csc([C@@H](O)c2cccc(Cl)c2)n1 61903038 MCVQSANOVQNTKW-INIZCTEOSA-N 315.825 4.854 0 3 DJAF C[C@H](C(=O)O)c1ccc(-c2csc3ccccc23)c(F)c1 13672493 HHCSZMXGBAVXJW-JTQLQIEISA-N 300.354 4.896 0 1 DJAF CCc1cc(CCc2nc3cccc(F)c3o2)c(=S)[nH]c1C 13826401 QZOGWNOXUZLRLL-UHFFFAOYSA-N 316.401 4.681 0 1 DJAF CC1=C[C@@H](O)[C@@H]([C@@H](C)CC[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1 28826370 JTUWBMRONSWGPE-WWUUMWGSSA-N 306.490 4.714 0 1 DJAF COc1cc(/C=C/C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1 72180984 NLLRTVRDMOKHDF-BFEOMNOJSA-N 308.377 4.711 0 1 DJAF in-vitro COc1ccc(C)cc1NCCCc1nc2c(C)ccc(C)c2[nH]1 587229117 OYLVFFBABSTKLO-UHFFFAOYSA-N 323.440 4.541 0 1 DJAF CSC(C)(C)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587533159 RBXOARMHQQBMFY-LJQANCHMSA-N 318.482 4.821 0 1 DJAF CC(C)(C)c1ccc2nc(CCOCc3ccccc3)[nH]c2c1 587566679 XKESYLYLASTZPD-UHFFFAOYSA-N 308.425 4.620 0 1 DJAF Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(F)ccc23)cc1 587634033 UAZJPDHDKVKSQD-UHFFFAOYSA-N 321.273 4.865 0 1 DJAF COc1cccc(C)c1-c1nc2cccc(C(F)(F)F)c2[nH]1 587786916 NXKCAWPQYXPBDX-UHFFFAOYSA-N 306.287 4.566 0 1 DJAF Fc1ccc(-c2csc(-c3ccc4nc[nH]c4c3)n2)cc1F 587921800 AADSQIPLGCIBLU-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF Cc1ccc([C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c(C)c1 963115526 VPGFXINFZZXMKM-WIYYLYMNSA-N 309.428 4.727 0 1 DJAF CCOC(=O)c1c(C=C(C)c2ccccc2)n(C)c2ccccc12 2356319371 BNNLDYBHVCTHHL-UHFFFAOYSA-N 319.404 4.916 0 1 DJAF COC[C@]1(O)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3 2356584331 BQFGIYIXNMIOIF-DADBAOPHSA-N 320.517 4.797 0 1 DJAF CCC[C@@]1(c2ccccc2)OC(=O)Nc2ccc(Cl)cc21 6381150 PLKCCVIJLLPTHA-KRWDZBQOSA-N 301.773 4.946 0 1 DJAF NCCCS[C@H]1c2ccccc2Oc2cc(Cl)ccc21 25969343 CNPLGPRNHBCNQF-INIZCTEOSA-N 305.830 4.617 0 1 DJAF CN(C)C1=N[C@H](c2ccc(Cl)cc2Cl)c2ccccc2C1 26574147 FXWQFPUCLYMZPR-KRWDZBQOSA-N 319.235 4.599 0 1 DJAF CN1CCCC[C@H](c2ccccc2)c2[nH]c3ccccc3c2CC1 28567477 DVRFGSUDPKIMDT-GOSISDBHSA-N 318.464 4.958 0 1 DJAF COc1ccc2cc1Oc1ccc(cc1)CC[C@@H](O)CCCC2 45364279 QLKCMOKBCQLACF-KRWDZBQOSA-N 312.409 4.507 0 1 DJAF O=C(CCCCCO)c1ccc(-c2ccc(F)cc2Cl)cc1 58576625 MGOCYRJRALDVTE-UHFFFAOYSA-N 320.791 4.882 0 1 DJAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C2)C[C@H]1c1ccc(Cl)c(Cl)c1 101085887 FAWYJKWTZBQTRU-ADGXKJENSA-N 313.224 4.686 0 1 DJAF Cc1ccc(C2=Cc3n[nH]c(O)c3[C@@H](c3ccc(C)cc3)C2)cc1 103182712 RRDDWFQJMNWVQI-GOSISDBHSA-N 316.404 4.808 0 1 DJAF CC(C)(C)c1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 103277920 BSLYZWPZAJLGFG-MRXNPFEDSA-N 315.363 4.780 0 1 DJAF Fc1ccc2nc(-c3cncc4ccccc34)c(C3CC3)n2c1 204961161 VSSMWFPLHKIWCP-UHFFFAOYSA-N 303.340 4.566 0 1 DJAF COc1ccc(-c2ccn3c(-c4ccc(F)cc4)cnc3c2)cc1 299860659 JNKTYEPXRBKHBM-UHFFFAOYSA-N 318.351 4.816 0 1 DJAF Cc1ccc2c3c(c4c(nc13)CC[C@@H](C)C4)-c1ccccc1C2=O 587099974 BWRFOLWTEJDSMP-GFCCVEGCSA-N 313.400 4.879 0 1 DJAF CC1(C)CC[C@@H]2O[C@]2(C)[C@@H]1/C=C/c1cc2c3c(cccc3n1)CC2 587215574 JWXWVHRHULEUAN-ODMXCWMYSA-N 319.448 4.940 0 1 DJAF O=C(c1cc(-c2ccc(Cl)cc2)on1)c1coc2ccccc12 587280974 MEKGEKQQIVSFLB-UHFFFAOYSA-N 323.735 4.972 0 1 DJAF CC(C)c1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)F 587628538 NJSKBATUHORZRK-UHFFFAOYSA-N 307.674 4.829 0 1 DJAF CCCOc1cccc(Cc2nc3cc(Cl)c(F)cc3[nH]2)c1 587778185 IBQFCUWMKUCUCJ-UHFFFAOYSA-N 318.779 4.735 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cncc(Cl)c2[nH]1 587952275 NYPKCSIWOKEJTL-GYSYKLTISA-N 307.825 4.658 0 1 DJAF CC1(C)[C@@H]2[C@H]1CC[C@]21NCCc2cccc(-c3ccccc3)c21 962665245 HCQBBINLUQDPLU-KAGYGMCKSA-N 303.449 4.761 0 1 DJAF CN1C=C(c2ccc(-c3ccccc3)cc2)O[C@H]2CCCC[C@@H]21 1857559224 FTZMLZMLUATUBK-PMACEKPBSA-N 305.421 4.925 0 1 DJAF Cc1ccc2c(Cl)c(Cc3ccccc3)c(=S)[nH]c2n1 5602452 KRGULNTWJREXFU-UHFFFAOYSA-N 300.814 4.845 0 3 DJAF CCCN(CC1CC1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1 195428297 FQOHLVLHWKJIFL-QZTJIDSGSA-N 310.441 4.711 0 3 DJAF CC(C)(C)c1ccc(/C=C/CNc2ccc3c(c2)OCCO3)cc1 13606916 NIHFZYNITGYTTO-SNAWJCMRSA-N 323.436 4.881 0 1 DJAF O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1 34658192 KSFDVNIKNYXUIP-UHFFFAOYSA-N 314.344 4.595 0 1 DJAF in-vivo C[C@]1(c2ccc(Cl)cc2)ON=C(c2cccc(Cl)c2)O1 40423578 ALOAFEXAOKLZDN-OAHLLOKOSA-N 308.164 4.575 0 1 DJAF Clc1ccc(C2[C@@H]3CC[C@@H]2CN(Cc2ccccc2)C3)cc1 100788957 OIXPCGHWOPKIGQ-QZTJIDSGSA-N 311.856 4.966 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1 587161830 RGRRIXDBUYTAKD-DLBZAZTESA-N 306.384 4.852 0 1 DJAF Cc1ccc([C@@H]2CCC[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587405105 JKZDCFBKABZMOQ-LAUBAEHRSA-N 321.420 4.557 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3cc(C)ccn3)c2c1 587640405 ABXRMXIJMPKDNK-CYBMUJFWSA-N 321.424 4.946 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2ccc3ncccc3c2[nH]1 587955170 LFWCMOBXFYYDLK-UHFFFAOYSA-N 301.393 4.745 0 1 DJAF Cc1ccc2c(c1)NC(c1ccc(Br)cc1)=CO2 957579812 RKJDZEGGXYAPTN-UHFFFAOYSA-N 302.171 4.560 0 1 DJAF CONC(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1 1911582890 HBECBMVZZAFGQI-MOPGFXCFSA-N 313.441 4.531 0 1 DJAF CC1=CC[C@]2(C)CCC3=C(C)CO[C@H](C[C@@H](C)CC(=O)C1)[C@H]32 2356804198 XRZOXBLSZXLELA-WEFJBSGNSA-N 302.458 4.844 0 1 DJAF COc1ccc(OCCCCCCc2cc(C)no2)c(Cl)c1 1546981 INABNIHAYZJHJI-UHFFFAOYSA-N 323.820 4.827 0 1 DJAF Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccn1 10163378 JULTVCVBNILRCH-UHFFFAOYSA-N 312.756 4.556 0 1 DJAF CCOP(=O)(OCC)Oc1ccc(SC)c(Cl)c1 27736593 UONVQNGPCKJJAS-UHFFFAOYSA-N 310.739 4.622 0 1 DJAF Cc1c(O[C@@H](C)c2cccc(F)c2)cccc1C1CCNCC1 40829463 VLFJECXUHXIQBJ-HNNXBMFYSA-N 313.416 4.741 0 1 DJAF Cc1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)s1 45210370 UPHFIYWJFPIKHV-UHFFFAOYSA-N 318.405 4.805 0 1 DJAF S=C1Nc2ccc(Cl)cc2CN1CCC1CCCCC1 45373031 VGNFRDFHRDSAFT-UHFFFAOYSA-N 308.878 4.823 0 1 DJAF C/C(=C\C(=O)O)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C 238760593 IYXKFHZDYXAAFO-ZAEPGXJISA-N 322.489 4.791 0 1 DJAF Cc1ccc(C)c2[nH]c([C@H]3SCCc4sccc43)nc12 587037019 QKFGXKZNJQDAHV-HNNXBMFYSA-N 300.452 4.620 0 1 DJAF CSc1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2c1 587114385 ZRBWEZUGLOODBJ-UHFFFAOYSA-N 308.328 4.971 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2c(Br)ccnc2[nH]1 587967811 JNSMPUMAZQXCSJ-LUAWRHEFSA-N 320.234 4.870 0 1 DJAF CCCc1nc2ccc(Cl)cn2c1Cc1ccccc1OC 72135052 JMEHJZAFMJZDHL-UHFFFAOYSA-N 314.816 4.540 0 3 DJAF COc1ccc2c(CCCCN3CCC[C@H](C)C3)cccc2c1 13678077 DOEKOULZSDVJFB-KRWDZBQOSA-N 311.469 4.903 0 1 DJAF COc1cccc(Sc2cc(C)nc3ccc4[nH]cnc4c23)c1 27523481 WCCWQHNIUYQCIJ-UHFFFAOYSA-N 321.405 4.579 0 1 DJAF CCCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 40918199 YOOJSWIJAUKVQI-RLLQIKCJSA-N 316.441 4.570 0 1 DJAF Cn1ccc2c(-c3ccc(CO)cc3)cc3c(c21)[C@H]1CC[C@@H]3C1 72134835 QIERDOBOSKGCNP-CVEARBPZSA-N 303.405 4.702 0 1 DJAF Fc1cnc(Cl)c2nc(-c3ccc(C4CCC4)cc3)[nH]c12 586879256 GAQZBLHBSGYHKK-UHFFFAOYSA-N 301.752 4.685 0 1 DJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(Cl)c(F)cc2[nH]1 587194883 CNPBDMNPUZZELY-SNVBAGLBSA-N 317.795 4.573 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(CC(C)C)c1)O2 587406779 UZEVZRLYRPMTSU-OAQYLSRUSA-N 323.436 4.656 0 1 DJAF CC1(C)[C@@H]2C[C@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529023 HVXCVBOMCUXTOY-IBZMOEQTSA-N 310.437 4.726 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cncc(Cl)c2[nH]1 587951813 SHQSVNBQUPQGML-NSHDSACASA-N 323.783 4.905 0 1 DJAF Cc1nc(N2[C@@H](C)CCC[C@H]2C)c2[nH]c(-c3ccccc3)cc2n1 13835000 XRMBHXZDIZLUCJ-OKILXGFUSA-N 320.440 4.701 0 1 DJAF CC(=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C 14448553 FBXIWRSHMFUUKD-XSYGEPLQSA-N 320.473 4.696 0 1 DJAF biogenic COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C2 28825705 IRXJTICYJMCEDR-ZWKOTPCHSA-N 304.389 4.710 0 1 DJAF CC(=O)[C@H]1CC=C2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255214817 HFSFNBGQQQIBMQ-QYOTVFAJSA-N 316.485 4.515 0 1 DJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(Cl)cccc3[nH]2)n1 587081282 ZBZQVWGRJLKUOP-QMMMGPOBSA-N 309.200 4.704 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2cc(F)c(F)cc2[nH]1 587169895 FEMSDWQWBJCWBQ-SECBINFHSA-N 322.355 4.876 0 1 DJAF CC[C@@H]1CCCCN1C(=O)c1c(C)[nH]c2ccc(F)c(Cl)c12 587632412 WZZLDXHOUVDACO-LLVKDONJSA-N 322.811 4.674 0 1 DJAF CC(C)(CN)COc1cccc(F)c1Oc1ccc(Cl)cc1 1772627423 NWAKDGDFTHDUAL-UHFFFAOYSA-N 323.795 4.635 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCC[C@H](CO)CC[C@@H]12 2356406193 POZZIGTZOIZXKN-GNVJSZRZSA-N 308.506 4.797 0 1 DJAF CC1=C[C@@H](O)CC(C)=CC[C@H]2CC[C@@](C)(O)[C@@H](CC1)C2(C)C 2356524324 ZFZJGHUIXOHECQ-CGBFIWBNSA-N 306.490 4.617 0 1 DJAF Cc1ccc([C@@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)cc1 61926484 ZILCMCHFYSDYMG-HXUWFJFHSA-N 314.388 4.620 0 3 DJAF CC1(C)OC(=S)Nc2ccc(-c3ccccc3Cl)cc21 13488843 IUJHXSNSAUOSSH-UHFFFAOYSA-N 303.814 4.969 0 1 DJAF CO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 13756294 BBWNGNWLDMFXAW-XOJMLDNQSA-N 302.458 4.533 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 29332956 QWVWXRKHAXWWSV-MTPZLDIWSA-N 316.485 4.515 0 1 DJAF C1=C[C@H]2CC[C@H]1[C@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCCC1 261162311 RBUWJVDSTORLDM-LVNJIZSUSA-N 306.453 4.702 0 1 DJAF c1cnc2ccc3nc([C@]45CCC[C@H]4[C@H]4CC[C@H]5C4)[nH]c3c2c1 586890794 PGODMJUDQAZZDA-IVAHSZNUSA-N 303.409 4.579 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4ccc(F)c(F)c4[nH]3)c2)cc1 586899123 WSTZTCLKTJJPJG-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Cc1ccc(SCc2nc3cc(C)c(F)cc3[nH]2)c(C)c1 586964028 VZKGALYEMLEWKK-UHFFFAOYSA-N 300.402 4.920 0 1 DJAF Cc1c(F)ccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12 587131703 RWXUHGFVEDBOFQ-UHFFFAOYSA-N 316.326 4.892 0 1 DJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc(Cl)cc(F)c2[nH]1 587169022 QOOFCYDPMCGVAS-QMMMGPOBSA-N 308.715 4.635 0 1 DJAF Nc1c(-c2nc3cc(Cl)cc(F)c3[nH]2)ccc2ccccc12 587253105 APOSMGANSORHOH-UHFFFAOYSA-N 311.747 4.758 0 1 DJAF COc1cccc(-c2cc(C(C)=O)nc3c2oc2ccccc23)c1 587364954 HAQSRPKMZWCTGG-UHFFFAOYSA-N 317.344 4.859 0 1 DJAF COCCc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587631094 XCPSCOCKFXOEJM-UHFFFAOYSA-N 321.754 4.955 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC=C(C)CC[C@@H](C(C)C)[C@H](O)C=C1C 2356720527 CERVTUAUCFTECC-IPMKNSEASA-N 320.473 4.574 0 1 DJAF CCc1cc(N[C@@H](C)c2ccc3ccccc3c2)c(=O)[nH]c1C 5887459 UIRKDULWEZEACL-AWEZNQCLSA-N 306.409 4.572 0 1 DJAF CN1CCC2(CC1)S[C@@H](c1cccc(F)c1)c1ccccc12 27876248 ODYACZGTXLYURO-SFHVURJKSA-N 313.441 4.583 0 1 DJAF CC1(C)CC2=Nc3ccccc3N[C@H](c3ccc[nH]3)C2=C(O)C1 104107578 YCEQLYSWKUMZGI-GOSISDBHSA-N 307.397 4.886 0 1 DJAF CN(C/C=C/c1cccc(O)c1)Cc1cccc2ccccc12 238766496 QYLWMAOZFTZQCO-SOFGYWHQSA-N 303.405 4.691 0 1 DJAF CCc1c(C2CC2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992032 SWLPBXQLXZGNQY-UHFFFAOYSA-N 315.372 4.592 0 1 DJAF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C)c(C)cc3[nH]2)s1 587014885 SJTXQLAXLZEAMN-LBPRGKRZSA-N 315.442 4.709 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1Cl)CC2=O 587461524 KTRRNTTUNYKQKO-QGZVFWFLSA-N 316.784 4.705 0 1 DJAF O=C1C[C@@]2(CCc3cccc(F)c32)Oc2c1ccc1c2CCCC1 587510968 ZNOOKUJDEGAEPD-OAQYLSRUSA-N 322.379 4.511 0 1 DJAF Fc1ccc(-c2csc(-c3ccc(Cl)nc3)n2)cc1F 587922819 XFNHCGZURQVDII-UHFFFAOYSA-N 308.740 4.804 0 1 DJAF c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2 653903348 PVACCLSEBPABQC-UHFFFAOYSA-N 304.437 4.549 0 1 DJAF CC=Cc1ccc2c(c1)[C@@H](C)[C@H](Cc1ccc(OC)c(OC)c1)O2 2356340435 OXFPRUTZCQGBOB-VLIAUNLRSA-N 324.420 4.844 0 1 DJAF CCC=CCC=CCC=CC=C[C@H](O)CC=CCCCC(=O)O 2356666375 WLOUCHKFBGGNEB-IBGZPJMESA-N 318.457 4.964 0 1 DJAF CC(=CCO)CCC1=C(C)[C@H](O)C[C@H]2C(C)(C)CCC[C@]12C 2356684065 JBBNHTOZZBOLGD-WSTZPKSXSA-N 306.490 4.619 0 1 DJAF COc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1 13455507 PUCIJQFBXXTCMC-UHFFFAOYSA-N 321.464 4.565 0 1 DJAF C[C@@H](C(=O)O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1 13672463 WFTMOACTNNIYQO-MRVPVSSYSA-N 313.155 4.988 0 1 DJAF CCN(CC)CCCCCNc1ccnc2cc(Cl)ccc12 27555895 KASRWENZOKSTKQ-UHFFFAOYSA-N 319.880 4.812 0 1 DJAF CCN1CC[C@H]2[C@@H](c3ccc(C)cc3)c3cc(C)ccc3[C@@H]2C1 27859273 AYJJTPLDSZAGGA-BAGYTPMASA-N 305.465 4.874 0 1 DJAF O=C(CCCCCCc1ccccc1)c1ncc(-c2cocn2)o1 28358872 YNORESTXLAAJLQ-UHFFFAOYSA-N 324.380 4.706 0 1 DJAF COc1ccc2nc(Oc3ccc(Cl)cc3)c(C=O)cc2c1 72114604 HENBOSHFFBDRFD-UHFFFAOYSA-N 313.740 4.502 0 1 DJAF C[C@H]1CC=C2[C@@H](CCC[C@@]2(C)CO)[C@]1(C)CC[C@@H](C)CC(=O)O 238756768 PEYLCIOJTXPIEV-FXRFXEHHSA-N 322.489 4.649 0 1 DJAF Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C)c(Cl)cc3[nH]2)cc1 586887819 IYMNQRSUBZDNHN-SJCJKPOMSA-N 314.816 4.670 0 1 DJAF Clc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2nc1Cl 587959069 CBQNUQDZYRNLFS-QWRGUYRKSA-N 318.207 4.611 0 1 DJAF COc1ccc2c(c1)[C@@H](c1cc(Cl)cs1)N(C(C)C)CC2 962091006 KGQRYJFZDIJPDF-KRWDZBQOSA-N 321.873 4.766 0 1 DJAF COC(=O)c1ccc(Nc2ccccc2-c2ccccc2)cc1 1857600246 MDNHAYISQAWMDC-UHFFFAOYSA-N 303.361 4.884 0 1 DJAF C[C@@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 13402333 RYZMXJAWCKWVRC-CVYSASLGSA-N 308.506 4.556 0 1 DJAF Nc1c2c(nc3ccccc13)C[C@H]1C=C(c3ccccc3)C[C@@H]2C1 13799804 BJVZCRJSOVHVNN-YOEHRIQHSA-N 312.416 4.950 0 1 DJAF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 14442776 OZUIPNMWFGWFOM-DEQFUCTLSA-N 304.474 4.613 0 1 DJAF biogenic C/C1=C\C[C@]2(O)CC[C@](C)(O)[C@@H](CC/C(C)=C/CC1)C2(C)C 14695048 IFPFCKPDFVAGIT-YBINWXTOSA-N 306.490 4.761 0 1 DJAF Cc1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1C 28358907 ISIYSJUIEZNPHT-UHFFFAOYSA-N 302.377 4.618 0 1 DJAF Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2cccccc1-2 43195353 QJSLBNHQZCNYHL-ZDLGFXPLSA-N 303.336 4.732 0 1 DJAF CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@]12C 58533535 BBLRICCTVJENJH-QDBYVIKHSA-N 314.469 4.899 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2ccc(CC)cc2)n1 72103674 UGROFPARQQHVQV-HNNXBMFYSA-N 300.446 4.962 0 1 DJAF C/C1=C\C[C@@H]2[C@@H](/C=C(/C(C)C)CC1)[C@](C)(O)CCC[C@]2(C)O 238777068 YZJPYTOQBAVAMU-CPPLDKSZSA-N 306.490 4.617 0 1 DJAF Fc1cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2cc1F 587074100 PVUVZHJNGPQDPH-UHFFFAOYSA-N 318.754 4.965 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@@H]1C[C@H]1CC4)-c1ccccc1C2=O 587100384 IOPVDDSRUFDOJL-SJKOYZFVSA-N 311.384 4.804 0 1 DJAF Nc1ccc2oc(-c3nc4cccc(C(F)(F)F)c4[nH]3)cc2c1 587251534 INJUPRKVPZUGIX-UHFFFAOYSA-N 317.270 4.577 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1C(C)=CCC[C@H]1C)CC2=O 587481397 LLTXUWKAYWBNLR-ZNZDAUKMSA-N 314.425 4.671 0 1 DJAF C[C@]1([C@H]2C[C@@H]3C=C[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521257 BMIBFCHDGVUKMY-CUNIBPJMSA-N 308.421 4.502 0 1 DJAF COc1ccc2c(c1O)CC[C@@]21SCc2ccccc2S1 2356284215 SFYYWOZHBOOTHL-KRWDZBQOSA-N 316.447 4.539 0 1 DJAF CC1=CCC[C@](C)(O)C=CC[C@](C)(O)C=C[C@@H](C(C)C)CC1 2356725842 AOQMWFKDNPIGHO-UFYCRDLUSA-N 306.490 4.783 0 1 DJAF Cc1ccc(NC(=O)c2snc3ccc(Cl)cc23)cc1C 3194562 FAXNSPPOTHZMIX-UHFFFAOYSA-N 316.813 4.819 0 3 DJAF C/C1=C/CC/C(C)=C/[C@H](O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC1 5132434 RIVKDDXPCFBMOV-XZGZXUDISA-N 306.490 4.783 0 1 DJAF CCc1cccc([C@H]2NCc3c(Cl)cccc3-n3cccc32)c1 28468688 DLYNEMHBIKWZKQ-HXUWFJFHSA-N 322.839 4.886 0 1 DJAF COc1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O 28710715 MHDMXYGPUMGAAS-UHFFFAOYSA-N 316.360 4.672 0 1 DJAF COc1ccc2c(-c3cc(OC)c(OC)c(OC)c3)cccc2c1 84635178 JNZPMSNDSAQTFR-UHFFFAOYSA-N 324.376 4.541 0 1 DJAF O=C(Cc1ccccc1)N1c2ccccc2Oc2ccccc21 95577936 YPGJNIKJFWZBTG-UHFFFAOYSA-N 301.345 4.700 0 1 DJAF Cc1cc2c(cc1C)Nc1c(c(=O)oc3ccc(Cl)cc13)N2 102219585 SXHDDIHZQFCYQY-UHFFFAOYSA-N 312.756 4.864 0 1 DJAF Fc1c(F)c(F)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1F 586886125 ZTFNPRDHYAYXLP-XUXUHJBISA-N 324.321 4.587 0 1 DJAF Cc1ccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2c1 586897994 DIFSMKLAYIBKAZ-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF O=C(O)c1cccc2c(C(F)(F)F)c(-c3ccc(F)cc3)[nH]c12 587637843 PFPURHKEHWCKBT-UHFFFAOYSA-N 323.245 4.691 0 1 DJAF Fc1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587961649 MRDDRPUECQOEBZ-UHFFFAOYSA-N 302.352 4.960 0 1 DJAF CC(C)CCC[C@H](C)CCOc1ccc2[nH]cc(CCN)c2c1 1772578311 XTHHUHSBKZCLIN-INIZCTEOSA-N 316.489 4.900 0 1 DJAF CC(C)C=Cc1cc(O)cc2cc(-c3cc(O)cc(O)c3)oc12 2356636211 ZKOVLDBHCOYIEA-UHFFFAOYSA-N 310.349 4.886 0 1 DJAF Cc1ccc(SCCC[C@H](CN)c2ccc(F)cc2)cc1 27767817 BEHFTACWNMIUAO-MRXNPFEDSA-N 303.446 4.749 0 1 DJAF Fc1cccc(-c2nc3n(c2-c2cccc(F)c2)CCS3)c1 34079737 NTSYUYKBZMZOFL-UHFFFAOYSA-N 314.360 4.601 0 1 DJAF C[C@@H]1CCCN1CCc1ccc2nc(-c3ccoc3)ccc2c1 49112223 ZTMMRPYTOJQXRD-OAHLLOKOSA-N 306.409 4.522 0 1 DJAF O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12 113982750 PQUMFZORRCNBES-UHFFFAOYSA-N 314.344 4.595 0 1 DJAF CC(C)/C=C/c1c(O)ccc2c1O[C@H](c1ccccc1)CC2=O 238768982 AISOGEAVKZHKCU-SGQUHAKNSA-N 308.377 4.768 0 1 DJAF COc1c(-c2cccc3ccccc23)oc2ccccc2c1=O 299830678 XWBBZBPNYYPYIU-UHFFFAOYSA-N 302.329 4.622 0 1 DJAF Nc1cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)ccc1F 587139745 SYFCECUOHIARLJ-UHFFFAOYSA-N 319.339 4.744 0 1 DJAF Cc1ccc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c2c1 587171878 UKJPIOACXDSBMD-LBPRGKRZSA-N 300.402 4.906 0 1 DJAF C[C@@]1([C@H]2C[C@H]3C=C[C@H]2CC3)CC(=O)c2ccc3c(c2O1)CCCC3 587524210 LIKRURLSDNGSDK-QYAOSYFDSA-N 322.448 4.892 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(Cc1ccccc1C)CC2=O 587478028 AOLINVYCNOWHGH-OAQYLSRUSA-N 324.420 4.620 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C)[C@@H]1C)CC2=O 587484524 SQTHIJDCJKMYTQ-WTOJCKNJSA-N 302.414 4.505 0 1 DJAF Cc1ccc(C)c2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc12 587970280 DUFPJCJFTOFZTO-UHFFFAOYSA-N 318.420 4.609 0 1 DJAF CCC=CCC=CCC=CCC=CC[C@@]1(OC)C=CC(=O)O1 2356563414 BFLDYOKWEGYFDC-IBGZPJMESA-N 302.414 4.637 0 1 DJAF C=CN(O)NCCCCCCCC(=O)CCCCCC(C)C 2356826198 HWBBOZCSIKEDNN-UHFFFAOYSA-N 312.498 4.842 0 1 DJAF CCC(=O)CCCCCCCCc1oc(OC)c(C)c(=O)c1C 1545562 VBQVELYGNWXYIV-UHFFFAOYSA-N 322.445 4.518 0 1 DJAF biogenic,in-vitro CCc1c(C(=O)O)ccc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 14619135 MQRWMWZSUNCCDW-UZLBHIALSA-N 314.425 4.618 0 1 DJAF biogenic CCOc1ccc(-c2cc(N[C@@H]3CCCC[C@@H]3C)ncn2)cc1 82162208 UBABTOOFCCSZGB-WMLDXEAASA-N 311.429 4.533 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@H]2CC[C@H]1N2C 100792678 IPNBFKHSLCHSJS-GFACEEGYSA-N 321.464 4.694 0 1 DJAF CC(C)=CCc1cc(O)cc(CC=C(C)C)c1/C=C\C(=O)O 238779145 QNSRZGLDNYHDKG-KTKRTIGZSA-N 300.398 4.507 0 1 DJAF Cc1c(-c2cc(Br)ccc2O)[nH]c2cc(F)ccc12 587632022 ARVVEAAXLOBDDQ-UHFFFAOYSA-N 320.161 4.751 0 1 DJAF CC=C(C)[C@H](O)C[C@@H]1[C@H](CO)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356392085 OKCHLBXRLARFOT-ZIVNCQHPSA-N 308.506 4.555 0 1 DJAF COc1ccc(N(C)c2ccc(N(C)C)c3ccccc23)cc1 53182607 MODMZBWRMXSAGI-UHFFFAOYSA-N 306.409 4.682 0 1 DJAF CCCCCCNc1nc(SCCCC)nc2ncccc12 72181027 WFHGGPXMVUMWQF-UHFFFAOYSA-N 318.490 4.909 0 1 DJAF CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C\C(=O)OC)O1 140108024 KQEJJCDYCOPPSL-BJVFKQOLSA-N 306.446 4.941 0 1 DJAF COc1cc(O)cc(/C=C/c2ccc(OCC=C(C)C)cc2)c1 205861132 ZBYIJOYMZCXIFJ-SNAWJCMRSA-N 310.393 4.916 0 1 DJAF c1ccc2c(c1)C[C@@H](c1nc3c(cnc4ccccc43)[nH]1)S2 328568120 OUNCPZMVWYJWCA-INIZCTEOSA-N 303.390 4.501 0 1 DJAF Cc1cc(F)c2[nH]c(-c3cc4ccccc4c(Cl)n3)nc2c1 587085728 DIRIFEMDWPYUPO-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF C[C@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587526074 QTTJNADHNGZFDK-RCDICMHDSA-N 318.416 4.933 0 1 DJAF CC(=CCO)CCC1=C(C)[C@H](O)C[C@@H]2C(C)(C)CCC[C@]12C 2356684063 JBBNHTOZZBOLGD-QWFCFKBJSA-N 306.490 4.619 0 1 DJAF C[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 6442411 KJCLDWYEUKTPNA-FLFBIERCSA-N 316.441 4.791 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 13302195 WENIWZBFJBCNNG-JXFKEZNVSA-N 300.442 4.725 0 1 DJAF biogenic C/C1=C/CC/C(C)=C/[C@H](O)[C@@H](C(C)(C)O)CC/C(C)=C\CC1 13384794 BTNVLHKMJCRURY-JPNCMCMCSA-N 306.490 4.928 0 1 DJAF Clc1ccc(C2[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1 13494192 OIXPCGHWOPKIGQ-UFRUDQCGSA-N 311.856 4.966 0 1 DJAF COc1c(C)c(C)c(Cl)c(C)c1C/C=C(\C)CCC(=O)O 13759769 NCPIPYZSWFATKS-UXBLZVDNSA-N 310.821 4.627 0 1 DJAF Cc1ccccc1[C@@H]1OC2(CCC(N(C)C)CC2)c2ccccc21 27707631 VQMOQOMRNKVFPP-LPBNZCGVSA-N 321.464 4.814 0 1 DJAF CCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 36087975 VGXUJXXKBNEKRI-QEUPLWARSA-N 314.469 4.868 0 1 DJAF CSCc1cc(OC23CC4CC(CC(C4)C2)C3)cc(C)c1N 39239919 RGZBRTXJKDMHMX-UHFFFAOYSA-N 317.498 4.788 0 1 DJAF Cc1ccc(N(C)Cc2coc(-c3ccccc3Cl)n2)cc1 72102930 PNUNKCPVFZWLSS-UHFFFAOYSA-N 312.800 4.940 0 1 DJAF C[C@@H](CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C)CC(=O)O 82123182 KHCCSRVJJDOANA-GPEJODLCSA-N 324.505 4.871 0 1 DJAF CCCCn1cc(C(=O)Cc2ccccc2)c2cccc(OC)c21 96905996 ZWDQGXPGQOBFOV-UHFFFAOYSA-N 321.420 4.875 0 1 DJAF CN1[C@H]2CC[C@H]1[C@H](c1ccc(F)cc1)[C@H](c1ccc(F)cc1)C2 100840777 HXQXDKYGUZKIHL-LWYYNNOASA-N 313.391 4.699 0 1 DJAF Cc1ccc(-c2c(CC(=O)O)c(C)nc3sc(C)cc23)cc1 113125250 SPDSLXZGSCVEJV-UHFFFAOYSA-N 311.406 4.516 0 1 DJAF Cc1ccc(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cs2)o1 587016224 HZVRXZZQWARPDV-UHFFFAOYSA-N 315.785 4.908 0 1 DJAF Cc1c(Cl)ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12 587071070 JDSCKIGENHAFSV-UHFFFAOYSA-N 319.191 4.604 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2ccc(F)cc2[nH]1 587169865 CSVCYNPWRCMQKN-SNVBAGLBSA-N 304.365 4.737 0 1 DJAF Cc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587506813 PNUSFXDDHRTMAD-OAQYLSRUSA-N 324.395 4.894 0 1 DJAF Cc1cccc(C)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524132 KFTICCXDOATTKT-LJQANCHMSA-N 306.405 4.889 0 1 DJAF CC(C)c1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)F 587627881 DYIRDDDARQFIPA-UHFFFAOYSA-N 307.674 4.829 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cc(Cl)nc(Cl)c2[nH]1 587956169 YPMHFPUBHBDGNE-UHFFFAOYSA-N 320.223 4.899 0 1 DJAF Cc1ccccc1-c1cnc2cnc(-c3cccc(F)c3)cn12 653778403 LZVARLCPMBTSKQ-UHFFFAOYSA-N 303.340 4.511 0 1 DJAF Fc1cc2[nH]cc(Cc3c[nH]c4cc(F)c(F)cc34)c2cc1F 1772594105 IZIJUPXVPBMXDJ-UHFFFAOYSA-N 318.273 4.796 0 1 DJAF C=C(c1ccnc(C(F)(F)F)c1)c1ccc2c(ccn2C)c1 1857610152 FWAWPLQFXLRGSR-UHFFFAOYSA-N 302.299 4.654 0 1 DJAF CC1(C)[C@H]2CC[C@]3(C)c4occc4CC[C@H]3[C@]2(C)CC[C@H]1O 2356789081 CVYOLNYXSHOROC-YMBUTIGBSA-N 302.458 4.697 0 1 DJAF CC(C)=CCC[C@]1(C)[C@H](O)CC=C(C)[C@H]1CCC(C)=CCO 2356796007 MSCAHUWJHOYPHT-AQNXPRMDSA-N 306.490 4.785 0 1 DJAF CNc1nc2c(C)cccc2c2c1ccn2-c1ccccc1C 13454972 JOGWXHBETFBJEX-UHFFFAOYSA-N 301.393 4.837 0 1 DJAF COc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@@]1(O)C2 14515172 VYTJHRLRPJAMJT-PZJWPPBQSA-N 316.485 4.865 0 1 DJAF biogenic O=C(O)CCCCCCc1sccc1Cc1ccccc1 26936480 BLJRTTSMEWRXQE-UHFFFAOYSA-N 302.439 4.917 0 1 DJAF CNCC[C@H](Oc1cccc2ccsc12)c1cccc(F)c1 28392366 FWZJVHHPXRZWNP-INIZCTEOSA-N 315.413 4.770 0 1 DJAF CC(C)N[C@H]1CCC[C@H](Nc2ccnc3cc(Cl)ccc23)C1 29052668 HFVIXALFEXYGMK-GJZGRUSLSA-N 317.864 4.609 0 1 DJAF Fc1ccc(/C=C2\CCN3Cc4ccccc4N=C23)c(Cl)c1 101008147 PZHNHGUXGNDVHI-UKTHLTGXSA-N 312.775 4.812 0 1 DJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C)c(Cl)cc3[nH]2)cc1 586887818 IYMNQRSUBZDNHN-PXAZEXFGSA-N 314.816 4.670 0 1 DJAF Cc1cc(Br)cc2nc(/C=C/c3ccsc3)[nH]c12 587026266 SVXUBDSHNCWJGX-NSCUHMNNSA-N 319.227 4.866 0 1 DJAF O=C1C[C@H](C2CCC3(CC2)CC3)Oc2c1ccc1c2CCCC1 587525351 OFWOWYMJOBXDCB-LJQANCHMSA-N 310.437 4.870 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1c(C)cccc1CC 587871180 CJMOHISMJOJSKO-UHFFFAOYSA-N 324.399 4.948 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(Cl)ncc2[nH]1 587951921 JUGCVDQFJOQZIR-GYSYKLTISA-N 307.825 4.658 0 1 DJAF CCOc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1 1772609899 HLBFVINLXNNAHG-VOTSOKGWSA-N 321.420 4.977 0 1 DJAF Nc1cccc(-c2ccc3nc(Nc4ccccc4)ncc3c2)c1 1857760978 SRQQWYDKTMKWSD-UHFFFAOYSA-N 312.376 4.623 0 1 DJAF C[C@H]1C[C@H](C(=O)Nc2nc3cc(F)ccc3s2)CC(C)(C)C1 1857770030 IBBJZOBHBHVKKO-QWRGUYRKSA-N 320.433 4.836 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)C=Cc1ccco1 2356378781 WINLGOUJGZWPHM-IXMYUCAJSA-N 312.409 4.932 0 1 DJAF CC1=CCC[C@H](C)CC(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@@H]2CC1 2356538640 MCBCZGAOIAWLBI-XAMWDVODSA-N 304.474 4.970 0 1 DJAF C[C@H]1C=C[C@@H](C)[C@H](C(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1 1727358 URBRMKMYZLDTHF-JSJNYSNDSA-N 318.416 4.827 0 3 DJAF O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12 3757850 DYBCZSIHZLWHTQ-UHFFFAOYSA-N 317.266 4.619 0 1 DJAF CCc1c(CC)c(OC(C)=O)c2c(C)c(C)cc(C)c2c1OC 5956000 KLIDVYKHQMTUIP-UHFFFAOYSA-N 314.425 4.824 0 1 DJAF Fc1cccc(F)c1[C@@H]1SCc2nc3cc(Cl)ccc3n21 13222669 DOYMANWEFQYWJA-HNNXBMFYSA-N 322.767 4.762 0 1 DJAF OCCCCCNc1cc(-c2ccc(F)cc2)nc2ccccc12 28246968 CMLFTZLADREWIQ-UHFFFAOYSA-N 324.399 4.615 0 1 DJAF Cc1cc2c(cc1Br)[C@]1(C)CC[C@](C)(CO2)[C@@H]1C 40430252 YWFBAVMDQGSKKV-IUIKQTSFSA-N 309.247 4.844 0 1 DJAF CCc1ccc(-c2cc(N[C@@H]3CCc4ccccc43)ncn2)cc1 82161188 QBCARSHPSULDBX-LJQANCHMSA-N 315.420 4.805 0 1 DJAF Cc1ccccc1C(=O)N1CC[C@@H]2C[C@@H]1c1cc(Cl)ccc12 102909881 GPVCYOUXOPGQIY-FZKQIMNGSA-N 311.812 4.723 0 1 DJAF CC(C)Cc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 103285241 WSXUHFBEEJZVNK-KRWDZBQOSA-N 315.363 4.681 0 1 DJAF Cc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c(C)n1 586897008 PGLJDWAEKAFFMQ-UHFFFAOYSA-N 315.376 4.614 0 1 DJAF Fc1ccc2c(-c3nc4cc(C(F)(F)F)cnc4[nH]3)coc2c1 587175033 OUYGECQQPSEAHK-UHFFFAOYSA-N 321.233 4.529 0 1 DJAF Cc1c2c(nc3cc(C(F)(F)F)ccc13)-c1c(N)cccc1C2 587210025 AZLXLWKUFNLCCV-UHFFFAOYSA-N 314.310 4.715 0 1 DJAF Oc1cccc(C2C[C@@H]3CC[C@H](C2)N3CCCc2ccccc2)c1 1772656421 AKHZTZTXFUYYJF-SEJPIABJSA-N 321.464 4.735 0 1 DJAF CC1=CCC=C(C)CC[C@H]2O[C@@](C(C)C)(C=C1)CC[C@]2(C)O 2356792724 KBZKXXJCPVTNHB-AABGKKOBSA-N 304.474 4.944 0 1 DJAF C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21)CC(=O)O 13402432 FVXAJZRADGVLQM-DTTGVSNYSA-N 322.489 4.649 0 1 DJAF CCCCCCc1c(C(=O)OC)cn(Cc2ccccc2)c1C 28466849 PCRZUAMHCZJVCV-UHFFFAOYSA-N 313.441 4.754 0 1 DJAF C[C@@H]1CCCN1CCc1ccc2nc(-c3cccs3)ccc2c1 49053518 WCQVQORJCDHBCN-OAHLLOKOSA-N 322.477 4.990 0 1 DJAF COc1ccc2cc(-c3nc(C)[nH]c3-c3ccncc3)ccc2c1 84655115 GRGCYEYUGFESOZ-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF Cc1cccc([C@@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 103271713 QUZUHAATFXSDLK-CBPXPLCBSA-N 321.464 4.726 0 1 DJAF CC(C)CC[C@@H]1CC[C@@H](C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 169307337 ISWXOIDKKZRONJ-INMHGKMJSA-N 314.477 4.635 0 1 DJAF C/C1=C/C=C(\C(C)(C)O)[C@@H](O)C/C(C)=C\CC/C(C)=C/CC1 195339216 SAZDJCIBQKXMSM-ULUGINJSSA-N 304.474 4.848 0 1 DJAF CC(C)Oc1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1 586895877 CKZAMIUWQKCPCQ-UHFFFAOYSA-N 324.424 4.621 0 1 DJAF Cc1ccc(-c2nc(-c3nc4ccc(F)c(F)c4[nH]3)cs2)o1 587015835 CNTSCLOEDIXANJ-UHFFFAOYSA-N 317.320 4.533 0 1 DJAF Fc1ccccc1CCc1nc2cccc(C(F)(F)F)c2[nH]1 587149920 OLWPBAFEHDHTQD-UHFFFAOYSA-N 308.278 4.506 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587161901 SPCQKIFABKATEC-VHSXEESVSA-N 322.170 4.675 0 1 DJAF Cc1c(F)ccc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc12 587251112 YOKWTZHJHZDOHM-UHFFFAOYSA-N 317.367 4.927 0 1 DJAF O=C1C[C@@]2(CCC[C@@H]2CCCF)Oc2c1ccc1c2CCCC1 587501250 BBJUKSQHCYZKBP-FOIQADDNSA-N 316.416 4.819 0 1 DJAF Cc1ccc(C)c(Cc2nc3cccc(C(F)(F)F)c3[nH]2)c1 587958787 JVRPMUSLXWCBOY-UHFFFAOYSA-N 304.315 4.789 0 1 DJAF COc1ccc(Cn2c(-c3ccccc3)cc3c2CCC3)cc1 1772636409 LJNKUFHVDSLPDJ-UHFFFAOYSA-N 303.405 4.701 0 1 DJAF C[C@]1(Cc2ccc(F)c(Cl)c2)C(=O)Nc2c(Cl)cccc21 61902839 QFYKSMPDQZFLLK-MRXNPFEDSA-N 324.182 4.585 0 3 DJAF COc1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1 42827527 VLNKWTJDPQBBDQ-UHFFFAOYSA-N 300.361 4.677 0 1 DJAF Clc1cnc(-c2ccc(N3CCCCCC3)nc2)c(Cl)c1 45255166 RWZKLUGOMVGQRQ-UHFFFAOYSA-N 322.239 4.831 0 1 DJAF CCCC[C@@H](CC)CNCc1coc(-c2cccc(C)c2)n1 72184046 BPAUFJSRPDLFGM-MRXNPFEDSA-N 300.446 4.956 0 1 DJAF C[C@@H](Nc1cc(-c2ccc(F)cc2F)ncn1)c1ccccc1 82160488 BGDMJPLSCUGIKX-GFCCVEGCSA-N 311.335 4.595 0 1 DJAF O=C1c2ccccc2-c2cc(C3=CCCC3)nc3ccc(O)c1c23 586990384 CQGBTGAQIUEELX-UHFFFAOYSA-N 313.356 4.719 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2cc(Cl)cc(F)c2[nH]1 587066403 BIQSGEJENSKASJ-UHFFFAOYSA-N 310.159 4.718 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C)[C@@H](C)C1)CC2=O 587487434 ZSNWHLAKIGFLDL-NQCMUKECSA-N 302.414 4.505 0 1 DJAF CC1(C)[C@@H]2C[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529024 HVXCVBOMCUXTOY-YMTYPPQLSA-N 310.437 4.726 0 1 DJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)C[C@H](CCO)C[C@@]21C 1772570335 DGWNMNKBXMYRSB-XHYRXIGBSA-N 310.522 4.635 0 1 DJAF c1ccc2c(c1)CCOC21CCC(NCC2CCCCC2)CC1 1857571411 AQZKAHGFUOVNTK-UHFFFAOYSA-N 313.485 4.567 0 1 DJAF CCCSc1cnc2oc(C(C)C)c(C(=O)OCC)c2c1 1857596631 NHEVNNOOQAQRHU-UHFFFAOYSA-N 307.415 4.630 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)C[C@H]1OC(=O)[C@@]2(CCc2ccoc2)[C@@H]1C 2356469751 ZPVBIJINMBNDCY-JECYIRHJSA-N 314.425 4.526 0 1 DJAF C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]21CO1)CC(=O)O 13403222 PUHARPBFZXPUIA-BAIJGVNGSA-N 322.489 4.889 0 1 DJAF Nc1nc(-c2ccccn2)c(-c2cccc3ccccc23)s1 13581990 FBRYPDFBOXDMJY-UHFFFAOYSA-N 303.390 4.608 0 1 DJAF COc1cc(Nc2cccnc2)cc(-c2cccc3[nH]ccc23)c1 34603761 YBOIMYAHJZMRTK-UHFFFAOYSA-N 315.376 4.982 0 1 DJAF Clc1ccc2ncnc(NCCc3ccccc3Cl)c2c1 49237254 HPFVTHJYSIRMMR-UHFFFAOYSA-N 318.207 4.591 0 1 DJAF CCCc1c(CC)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991565 OTCBSUKVWZPZBM-UHFFFAOYSA-N 317.388 4.667 0 1 DJAF Cc1cc(F)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc2c1 587151129 GNEARNFUDSNTPI-WDEREUQCSA-N 302.299 4.560 0 1 DJAF Cc1cc(C(=O)c2coc3ccc(Cl)cc23)cc(Cl)n1 587278672 QORNXGROQOLCHX-UHFFFAOYSA-N 306.148 4.674 0 1 DJAF CCCCC/C=C/CC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446503 XZMKECKIDCILSG-FNQZAJIHSA-N 314.425 4.728 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1sccc1C)CC2=O 587494485 LYRTUOBKBHQEPJ-SFHVURJKSA-N 316.422 4.595 0 1 DJAF C[C@@]1(c2ccccc2S)CC(=O)c2ccc3c(c2O1)CCCC3 587531677 IOGMFVVKTKVVIM-FQEVSTJZSA-N 324.445 4.735 0 1 DJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2=CCCCC2)N1 587819136 GTQZVOUYYQOQIZ-QFYYESIMSA-N 324.237 4.664 0 1 DJAF CN(C/C=C/c1ccc(Cl)cc1)Cc1cccc2cc[nH]c12 1772570390 GEQUCLHLPHHQCL-ONEGZZNKSA-N 310.828 4.967 0 1 DJAF Cc1cccc(CNc2c3c(nc4ccccc24)CCC[C@@H]3O)c1 14946507 VQTIDCIBXATCPW-IBGZPJMESA-N 318.420 4.525 0 1 DJAF Clc1ccc(-c2cnnn2-c2ccc(Cl)cc2Cl)cc1 40980492 RMXMBJSRZMIWNC-UHFFFAOYSA-N 324.598 4.895 0 1 DJAF O=C(COc1ccccc1-c1ccccc1)c1ccc(Cl)nc1 73156083 GHCVXKMOSYUWTO-UHFFFAOYSA-N 323.779 4.664 0 1 DJAF O=C(O)CCCC/C=C\C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1cccnc1 253633759 NRVPPQKYPDXKRA-KEDGFQEWSA-N 313.441 4.803 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587011775 KFLGYAWBXUSICH-UHFFFAOYSA-N 323.343 4.891 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(F)c(F)c2[nH]1 587154257 ARZDWSZZLJGLLA-GFCCVEGCSA-N 306.287 4.510 0 1 DJAF O=C(c1c(-c2cccs2)[nH]c2cccc(F)c12)C(F)(F)F 587633646 ISNWAZNGBHAPEX-UHFFFAOYSA-N 313.275 4.781 0 1 DJAF CCOc1ccccc1OCc1nc2cc(Cl)cc(C)c2[nH]1 587780624 WGBOVKUPYLVAFX-UHFFFAOYSA-N 316.788 4.502 0 1 DJAF c1ccc(Sc2ccc3nc(CCOCC4CC4)[nH]c3c2)cc1 587783295 MSOQTAVKIDBFGY-UHFFFAOYSA-N 324.449 4.683 0 1 DJAF CCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818526 IICJEEULESXOFP-GXFFZTMASA-N 314.242 4.744 0 1 DJAF CCCCC[C@@H]1/C=C\[C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O1 26028450 PQCNSZMJCICDHV-MCOQOHFSSA-N 318.457 4.760 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2/C(=C/C=C3CCC(=O)CC3)CCC[C@]12C 26637167 PAPBVNBJQZGVOA-UHAOAGNUSA-N 300.442 4.788 0 1 DJAF CO[C@]1(C)CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)CCC=C(C)C 34533085 AZXNYIVLOGDFTM-YCEXZFRFSA-N 320.517 4.961 0 1 DJAF CC(C)n1cncc1-c1cccc(OCCc2ccccc2)c1 103177403 QJJCXZHLPQMFQY-UHFFFAOYSA-N 306.409 4.753 0 1 DJAF CC[C@]1(C(=O)N[C@@H](C)C2CCCCCC2)[C@H](C)C1(Cl)Cl 103294007 PWMYNWKXMOJQAE-SLEUVZQESA-N 320.304 4.682 0 1 DJAF Cc1ccc(CSCCc2nc3cc(C)cc(F)c3[nH]2)cc1 586970005 FWKNBUSVDFNEPL-UHFFFAOYSA-N 314.429 4.795 0 1 DJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(C)ccc(C)c3[nH]2)n1 587081384 ZWJLFZOURAQNFJ-NSHDSACASA-N 302.809 4.668 0 1 DJAF Cc1c(F)cc(-c2nc3ccc(Br)cc3[nH]2)cc1F 587132951 MAGNKDDFTMMGBI-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCCC(C)(C)C1)CC2=O 587485280 UMDHXALVMMDYNL-ACJLOTCBSA-N 316.441 4.895 0 1 DJAF O=C1C[C@@H](c2ccccc2Cl)Oc2c1ccc1c2CCCC1 587510265 YDGCVBIOHMVPGF-SFHVURJKSA-N 312.796 4.925 0 1 DJAF C[C@@]1(Cc2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587535213 JGUJOIXAMITZQG-LJQANCHMSA-N 312.434 4.594 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(F)c(F)cc2[nH]1 587950330 BECUNPWDDDWBKP-GDLVEWKHSA-N 308.372 4.888 0 1 DJAF Cc1cc2c(cc1F)[C@]1(CC[C@@H](Cc3ccccc3)C1)NCC2 962087143 BNBGAXPTAVTAFE-LAUBAEHRSA-N 309.428 4.518 0 1 DJAF Fc1ccccc1COc1ccccc1-c1nc2cccnc2o1 1772646990 MIKQRCSJLKPJNB-UHFFFAOYSA-N 320.323 4.608 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3CO[C@H](O)[C@@H]3[C@@H]21 2356391755 CHAVWXSUVDIUSK-JBDAPHQKSA-N 302.458 4.616 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1CC2 12153694 PRYXPGFZVGZNBL-DCPHZVHLSA-N 302.458 4.517 0 1 DJAF biogenic CCN(CC)C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 13738008 XAPYFZQBOIOVBH-UHFFFAOYSA-N 319.449 4.517 0 1 DJAF CC(C)c1ccccc1Nc1nnc(SCc2ccco2)[nH]1 14964402 QCOPJYWOSKSQNT-UHFFFAOYSA-N 314.414 4.557 0 1 DJAF CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H]1CCCC(=O)O1 26577643 OAEBNKOWMGEJAU-BVHTXILBSA-N 318.457 4.638 0 1 DJAF Cc1ccccc1[C@H]1SC2(CCN(C)CC2)c2ccccc21 27883652 ZTUOPXKIHGZRHC-LJQANCHMSA-N 309.478 4.752 0 1 DJAF Cc1ccccc1-c1nc(CN(C)[C@H](C)c2ccccc2)co1 72101569 GREXCWCKXQQCNX-MRXNPFEDSA-N 306.409 4.843 0 1 DJAF COc1ccc2c(c1)[C@@H]1CCCN(CCc3ccccc3)[C@@H]2C1 100919802 OBYSMWXDYKYWAZ-DYESRHJHSA-N 307.437 4.562 0 1 DJAF CCCCCCc1cc(=O)c2cc(C(F)(F)F)ccc2n1C 169308207 RTYJYIBEQBQCJA-UHFFFAOYSA-N 311.347 4.680 0 1 DJAF Cc1cc(Br)c2[nH]c(-c3ccc(F)c(F)c3)nc2c1 587144134 RARGJPVKAXAZTO-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC(C)(C)C[C@@H]1C)CC2=O 587484630 TXNCTPWBBGERIP-RNODOKPDSA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]([C@@H](C)CC)C1)CC2=O 587486230 XDRZBBDDRWCHOT-YRVVQQKDSA-N 316.441 4.895 0 1 DJAF Cc1cc(F)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500984 FEMPUXRJIRXFHA-LJQANCHMSA-N 310.368 4.719 0 1 DJAF CCn1c(C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587513227 QWMANWZUWLYLBR-FQEVSTJZSA-N 323.436 4.710 0 1 DJAF O=C1C[C@@]2(CCCc3sccc32)Oc2c1ccc1c2CCCC1 587535481 LEFCEBUSCRWVEP-HXUWFJFHSA-N 324.445 4.824 0 1 DJAF CC[C@@H](C)c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587956689 UPQMWCJMOHNPLE-GFCCVEGCSA-N 324.380 4.655 0 1 DJAF Nc1oc2cnccc2c1Nc1ccc(Oc2ccccc2)cc1 1857649492 QVXBRBPKAHZYSQ-UHFFFAOYSA-N 317.348 4.946 0 1 DJAF CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CCCC(C)=C[C@@H]1O 2356451773 QXRCMBJQDNNQTD-AABGKKOBSA-N 306.490 4.928 0 1 DJAF CC(=CCC[C@H](C)[C@H]1CC[C@@H]2CO[C@H]3C[C@]21CC=C3C)C(=O)O 2356684187 MPDSWPMWTGRSJE-NAHOJYEASA-N 318.457 4.585 0 1 DJAF CCOC(=O)c1nc2cc3n(c(C)c-2c1C)[C@H](C)C(CC)=C3C 1031686 DRODNPYEQZVCID-GFCCVEGCSA-N 312.413 4.540 0 3 DJAF Cc1ccc(-c2nc(CN(C)C(C3CC3)C3CC3)c(C)o2)cc1 12702211 KKBBEBMBSDHLSB-UHFFFAOYSA-N 310.441 4.579 0 3 DJAF CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 17005484 NJLJJFIONZORRL-NLBCRMTASA-N 314.469 4.724 0 3 DJAF CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 2017227 MSWJSDLNPCSSNW-RLLQIKCJSA-N 314.425 4.545 0 1 DJAF CCc1cc2c(cc1OC)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 15205125 DBCCBGJAULLWPM-ICSRJNTNSA-N 300.442 4.928 0 1 DJAF biogenic Cc1c(C(=O)OC(C)C)oc2cc(-c3ccccc3)cc(O)c12 27523374 XJWPBGYCVVAVMU-UHFFFAOYSA-N 310.349 4.679 0 1 DJAF Clc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1 29044661 FDLFGCPTRMXATH-UHFFFAOYSA-N 315.848 4.518 0 1 DJAF CC1=C[C@@H](O)[C@@H]([C@H](C)CC[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CC1 38329395 JTUWBMRONSWGPE-AIFSHUDHSA-N 306.490 4.714 0 1 DJAF Clc1ccccc1CCc1nc2ncc(-c3ccco3)cc2[nH]1 140300786 UXLOYCLICTWLBS-UHFFFAOYSA-N 323.783 4.657 0 1 DJAF CCCCC/C=C/C/C=C\CCCCCC[C@@H](O)C(=O)OC 238786307 CIOUQKGNHMSZRR-MUTIXAEOSA-N 310.478 4.944 0 1 DJAF O=C(Cc1ccc(Cl)cc1)c1nc2c3c(ccc2[nH]1)CCCC3 587072880 ZAYRUZFETAPQPZ-UHFFFAOYSA-N 324.811 4.521 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](CC(C)C)C1)CC2=O 587485306 UOMHLKQPQWZLRX-XOBRGWDASA-N 316.441 4.895 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H]2CCc3ccccc32)N1 962955729 MXVIZMJKJWNGGB-FPDPHYFHSA-N 316.448 4.863 0 1 DJAF COc1ccc(N2CCc3c(C)nc4ccccc4c32)c(C)c1 1482608 XCLKJESJXJTROX-UHFFFAOYSA-N 304.393 4.554 0 1 DJAF c1ccc2c3c([nH]c2c1)[C@@]12CCCC[C@@H]1[C@@H](C3)N(CC1CC1)CC2 2018680 MMGJNINGVUMRFI-SYYKKAFVSA-N 320.480 4.636 0 1 DJAF in-man Cc1ccccc1-c1nnc2ccc(-c3cccc(F)c3)cn12 82082931 WEAIKQBGXAOAKP-UHFFFAOYSA-N 303.340 4.511 0 1 DJAF O=C(c1ccc(OC(F)F)cc1)c1coc2ccc(Cl)cc12 587279108 WCPFUCOSSWLOEO-UHFFFAOYSA-N 322.694 4.919 0 1 DJAF CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cccc(F)c12 587633067 QBUJFJDNKGSSOQ-UHFFFAOYSA-N 317.747 4.804 0 1 DJAF CCOC(=O)c1c(-c2ccncc2)[nH]c2ccc([C@H](C)CC)cc12 587644163 OONGKFMGIMGPAN-CYBMUJFWSA-N 322.408 4.920 0 1 DJAF Cc1cncc(C)c1-c1nc(-c2cc(F)ccc2F)cs1 587921923 BWDZROKZCKTKFI-UHFFFAOYSA-N 302.349 4.767 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cncc(Cl)c2[nH]1 587952277 NYPKCSIWOKEJTL-SUNKGSAMSA-N 307.825 4.658 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@H]2[C@@]1(C)C=Cc1ccco1 2356378782 WINLGOUJGZWPHM-PEFDPPPMSA-N 312.409 4.932 0 1 DJAF O[C@@H](c1ccc(F)cc1)c1nc(/C=C/c2ccccc2)cs1 61898333 UYRVHXNTVZLYIK-CEUCYRDJSA-N 311.381 4.534 0 3 DJAF CC1=CC[C@@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CC[C@H](C)CC(=O)O 14619588 QZOXFPXAAQSWEA-OWZDWXTDSA-N 318.457 4.775 0 1 DJAF biogenic CCCC(=O)Nc1c2c(nc3sc(C)c(C)c13)CCCC2 29317473 SHBWOTFXTYPLBY-UHFFFAOYSA-N 302.443 4.531 0 1 DJAF C/C1=C\CC/C(C)=C/[C@H](O)[C@H](C(C)(C)O)CC/C(C)=C/CC1 40414139 BTNVLHKMJCRURY-CDXOWWSVSA-N 306.490 4.928 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2cc(F)ccc2F)n1 72184534 IKWALFKUNLHMFA-GFCCVEGCSA-N 308.372 4.678 0 1 DJAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H](C)[C@@]12CC=C(C(=O)O)[C@@H](O)C2 238735527 KCRFVILSVQNHOR-MEAOTZBNSA-N 320.473 4.567 0 1 DJAF O=C1C[C@@H](c2cc(F)ccc2F)Oc2c1ccc1c2CCCC1 587508587 WLXQFQRQAPQWCC-SFHVURJKSA-N 314.331 4.550 0 1 DJAF COc1cccc(/C=C/c2ccc(C(F)(F)F)cc2)c1OC 1772621025 NXGNNHUZQLGAIS-RMKNXTFCSA-N 308.299 4.893 0 1 DJAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@@H]2C1 2356463527 DDJITDJHDCLHOK-MFCZKXCZSA-N 316.441 4.617 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cc(O)cc4[C@@H]3CC[C@]12C 2356790040 FAPSSVCVOXAHBA-JBYOPCTKSA-N 312.453 4.762 0 1 DJAF CCCn1c(N/C=C2\C=Nc3ccccc32)nc2ccccc21 103979754 NCOCQVRQTHZQAS-BUHFOSPRSA-N 302.381 4.615 0 3 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC(=O)c1ccoc1 15167435 XYPOQXQUWBCURH-KVPLUYHFSA-N 318.457 4.846 0 1 DJAF CCCC[S@](=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 28219388 ZVUIQMRZVVHWNH-HSZRJFAPSA-N 324.449 4.651 0 1 DJAF CCCc1c(CC[C@@H](C)CCCC(C)C)[nH]c(=O)c(C)c1O 29131266 SUXQILONEZLJOV-AWEZNQCLSA-N 307.478 4.736 0 1 DJAF biogenic Cc1ccc2nc(NC(=S)Nc3ccc(F)cc3)sc2c1 73221395 JNPDVEROYSRLLO-UHFFFAOYSA-N 317.414 4.553 0 1 DJAF CCCCC[C@@H](O)c1nnc(Nc2c(C)cccc2C)s1 82078218 KUIKJGWOLXHOPQ-CYBMUJFWSA-N 305.447 4.512 0 1 DJAF COc1ccc2c(c1)oc1cccc(CNCc3ccccc3)c12 103255930 PQBKEUKZUAKYBM-UHFFFAOYSA-N 317.388 4.884 0 1 DJAF CCC(=O)C(CCCCCCOc1ccc(F)cc1)C(=O)CC 138194850 ORQKMXBXFQRUNL-UHFFFAOYSA-N 322.420 4.729 0 1 DJAF COc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883807 LSKPOPJBIKFRBW-JKCQUFRZSA-N 316.832 4.693 0 1 DJAF O=C1C[C@@H](c2csc(Cl)c2)Oc2c1ccc1c2CCCC1 587531921 NQFLAHPFFPFJLT-HNNXBMFYSA-N 318.825 4.987 0 1 DJAF COc1ccc2c(c1)[C@@]1(CCCC[C@@H]1C(F)F)N(C(C)C)CC2 962085898 BWKJFMDYGQXMHR-APWZRJJASA-N 323.427 4.612 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C 2356616703 CYCUDJXIJBGDKE-NLWGTHIKSA-N 302.458 4.517 0 1 DJAF CCCCCCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@@H]1CCC)[C@H]23 2356747693 QXUSRABKFDDDPY-ABFRBSLYSA-N 303.494 4.553 0 1 DJAF CN(C)C1CCC2(CC1)O[C@@H](c1ccccc1)c1ccccc12 27707641 XWKWJLYPSGDFBE-SGDIKTSBSA-N 307.437 4.506 0 1 DJAF CSC(=S)SCC(=O)c1ccc(Cl)c(Cl)c1 28709964 GJLVQCNKKYUFOD-UHFFFAOYSA-N 311.280 4.557 0 1 DJAF CCOC(=O)c1ccc(NCCc2cccc3ccccc23)cc1 29203501 DDZAGRZCSAAWGV-UHFFFAOYSA-N 319.404 4.671 0 1 DJAF Fc1ccc(C2=NO[C@@H]3CCCCC[C@@H]23)cc1C(F)(F)F 95572592 KEABUZHEZUGZSM-ZWNOBZJWSA-N 301.283 4.528 0 1 DJAF CC1=CCC[C@@H]2[C@@](C)(CC[C@H](CO)CCO)[C@H](C)CC[C@@]12C 238731309 IFRHJXBCGOZJFV-DEPCRRQNSA-N 308.506 4.556 0 1 DJAF Cc1cc(C)cc(OCc2nc3cc(Cl)c(F)cc3[nH]2)c1 587564044 FWGLZAFGLSKHEI-UHFFFAOYSA-N 304.752 4.551 0 1 DJAF Cc1ccc(C)c2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc12 587950391 LDYSZXOWQXGTIG-UHFFFAOYSA-N 310.441 4.665 0 1 DJAF O=NC=C1C=CC=CN1c1ccc(N2C=CC=CC2=CN=O)s1 1857621658 PDLRHQCPNGMARP-UHFFFAOYSA-N 324.365 4.744 0 1 DJAF C=CC(C)=CC=C[C@@](C)(O)C[C@H](C=C(C)C)OC(=O)C(C)=CC 2356571818 DVOGANCJBAEQAP-AZUAARDMSA-N 318.457 4.660 0 1 DJAF CC(C)(CCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O 26742513 VORHMCUVEZJITN-PDGQHHTCSA-N 309.409 4.794 0 1 DJAF CCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC 28568016 VIPXJADEILSYRZ-ILZDJORESA-N 303.490 4.961 0 1 DJAF C[C@@H]1N=CN(Nc2cccc(Cl)c2)[C@H]1c1cccc(Cl)c1 29327246 VTYIEOYGVYUNIX-MEDUHNTESA-N 320.223 4.794 0 1 DJAF O=C1Nc2ccc(F)cc2/C1=C/c1cc(F)c2cccccc1-2 64549371 UAPISUASGFYDRE-PXNMLYILSA-N 307.299 4.562 0 1 DJAF Cc1ccc(-c2nc(C(=O)OCCC3CCCCC3)co2)cc1 82075031 QOTDHVVGSJONTM-UHFFFAOYSA-N 313.397 4.777 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO 103298206 ZGQGBEGMJCXLOB-YSIASYRMSA-N 302.458 4.518 0 1 DJAF CC/C=C\C=C\C=C\C=C/CCCCC(=O)CCC(=O)OC 238747874 LFMQPNKZYKWPNB-CXSCBKOLSA-N 304.430 4.704 0 1 DJAF Oc1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1 587083801 MQPMSCNZEBQEDF-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1CCC(C(C)(C)C)CC1)O2 587405862 NUECYLPNRYGJSM-JRSKDTKFSA-N 315.457 4.764 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc2c(c1)CCC2 587871856 OFTORPLJDBLGCT-UHFFFAOYSA-N 322.383 4.566 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(OC)c(C)cc2[nH]1 587952567 TXOVLEMFZKHJEX-MRRJBJDNSA-N 316.445 4.926 0 1 DJAF CCCCCOc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2 1857634932 VOITYBYWUHKMEU-IYJAJMOOSA-N 316.441 4.669 0 1 DJAF C[C@@H]1CC(=O)O[C@]12C[C@@H]1[C@](C)(CC[C@H]3C(C)(C)CCC[C@]31C)O2 2356499747 KAGCRWLNBYIZTL-BAUWWDCUSA-N 320.473 4.687 0 1 DJAF O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1ccc2ccccc2c1 28572417 XUVYCKBVXAXTDJ-YLJYHZDGSA-N 319.791 4.871 0 1 DJAF COc1ccc2cc1Oc1ccc(cc1)CCCCC(=O)CC2 34465500 VYRIWYGZRYCLQH-UHFFFAOYSA-N 310.393 4.716 0 1 DJAF CC(=O)Oc1ccc2c(c1)N(Cc1ccccc1)C(C)(C)C=C2C 45302787 VLXXUOMZQGKZHF-UHFFFAOYSA-N 321.420 4.814 0 1 DJAF Cc1cc(Br)c2oc(=O)c(-c3ccccc3)cc2c1 58583616 TYLXEMSZGAPZTD-UHFFFAOYSA-N 315.166 4.531 0 1 DJAF in-vivo CC1=CC=C(C(C)(C)O)[C@@H](O)CC(C)=CCCC(C)=CCC1 253798289 SAZDJCIBQKXMSM-IBGZPJMESA-N 304.474 4.848 0 1 DJAF Cc1ccc(C)c2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc12 587242633 XPJCUWXDJFVOHH-UHFFFAOYSA-N 321.424 4.831 0 1 DJAF CCSc1ncccc1C(=O)c1coc2ccc(Cl)cc12 587278007 CBNHQGZAGIVWNT-UHFFFAOYSA-N 317.797 4.824 0 1 DJAF Cc1ccc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1O 587531805 HLLSKQGEMCUYGT-SFHVURJKSA-N 322.404 4.594 0 1 DJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)sc1C 587532698 SAPYVNVIZDVJOU-QGZVFWFLSA-N 312.434 4.950 0 1 DJAF Cc1cc(C)cc(OCc2nc3cc(Cl)cc(F)c3[nH]2)c1 587565015 UEENEGMKOWTKEZ-UHFFFAOYSA-N 304.752 4.551 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cccc(OC)c2[nH]1 587950752 CIRFQRLDBXOCNB-YDHLFZDLSA-N 302.418 4.618 0 1 DJAF Cc1ccnc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc12 587955476 KIMPOEFYGPGFNH-SFHVURJKSA-N 313.404 4.641 0 1 DJAF C/C(=C\C(=O)O)CC[C@]1(C)[C@@H](C)CC[C@]2(C)[C@H]1CC[C@H]1O[C@]12C 653758776 ZIERSMJBWUDONC-YDTHNHITSA-N 320.473 4.808 0 1 DJAF CO[C@]1(C)CC[C@H]([C@](C)(O)CCC=C(C)CCC=C(C)C)O1 2356450508 WVIPNFACEKDMDZ-QRVBRYPASA-N 310.478 4.752 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC[C@](C)(O)C=C[C@@H](C(C)C)CC1 2356582820 YAVOSCLYGFQIKY-ZCNNSNEGSA-N 306.490 4.783 0 1 DJAF CC[C@]1(C=C(C)C=Cc2ccccc2)OC(=O)[C@H](C)[C@H]2[C@@H]1[C@@H]2C 2356753938 QMYSZGIYXFGVDV-ZAGABRQDSA-N 310.437 4.870 0 1 DJAF C/C1=C\CC/C(C)=C/C=C(/C(C)C)[C@@H](O)C[C@@](C)(O)/C=C/C1 13384492 CARDWPJQSUSFMN-HBBRXXJMSA-N 304.474 4.704 0 1 DJAF CC(C)c1ccc(NCc2coc(-c3ccc(O)cc3)n2)cc1 72185681 FRGJVGWTZLRIEN-UHFFFAOYSA-N 308.381 4.783 0 1 DJAF COC(=O)c1cccc(-c2nc(-c3ccc(C)c(C)c3)cs2)c1 321244486 JFYRCPRMYKCVHD-UHFFFAOYSA-N 323.417 4.881 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2ccc(SC)cc2[nH]1 587154276 BLGUKUBHEINKCS-HNNXBMFYSA-N 316.401 4.954 0 1 DJAF COC(=O)Nc1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 587243043 BWBKSMJTKUADOI-UHFFFAOYSA-N 323.396 4.706 0 1 DJAF Fc1cc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2cc1Cl 587952158 ZTGOADDHGSHDKP-UHFFFAOYSA-N 316.763 4.954 0 1 DJAF C[C@@H](N1Cc2ccccc2C1=S)C12CC3CC(CC(C3)C1)C2 1857641993 PWQMUSWXVANHQQ-XXWNAHEMSA-N 311.494 4.783 0 1 DJAF CC1=CC=C(C(C)C)CC[C@@](C)(O)[C@H](O)CCC(C)=CCC1 2356539240 HLZAFQLCVOUSQF-WOJBJXKFSA-N 306.490 4.928 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]12C 2356721765 NTNFYYGHKNLKIO-XLSPSMHOSA-N 320.473 4.567 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C 2356738772 ZDGKOLMZPXXBIZ-QINHECLXSA-N 318.457 4.775 0 1 DJAF CC(=CC(=O)O)CCC1=C(C)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C 2356781247 IEDIENBCQANOEY-HOJAQTOUSA-N 320.473 4.713 0 1 DJAF Cc1ccc([C@H]2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1 13814720 JUKHGJTWCYQHOU-CQSZACIVSA-N 300.785 4.706 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@H]2c1cccc(F)c1 299844999 AGLAETCQUVLPGV-XCJLJZCSSA-N 322.379 4.526 0 1 DJAF C=Cc1ccc(-c2nc3c(F)cc(Br)cc3[nH]2)cc1 586881464 MGEPPWRQLUEVCM-UHFFFAOYSA-N 317.161 4.775 0 1 DJAF COc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1Cl 586884485 IKTNGYYYOKNVRE-ORAYPTAESA-N 324.811 4.596 0 1 DJAF c1ccc2c(c1)ncc1nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586888335 IPVSBDKYOVJHSS-IVAHSZNUSA-N 303.409 4.579 0 1 DJAF CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)cc(Br)c2[nH]1 586893710 YHNLVDZEKYQSBU-AMIZOPFISA-N 313.626 4.882 0 1 DJAF CC(C)(C)c1cccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587090484 RECVETOSQVZUKD-GFCCVEGCSA-N 308.706 4.784 0 1 DJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(Br)c(F)c2[nH]1 587967283 MMAVBOJVAJUSRI-RKDXNWHRSA-N 309.182 4.534 0 1 DJAF C/C(=C/c1nc2cc(Br)ncc2[nH]1)C1CCCCC1 587968757 SRRDYGKBSFENBE-YFHOEESVSA-N 320.234 4.704 0 1 DJAF C[C@@H](NCc1cc2cc(O)ccc2[nH]1)c1cccc2ccccc12 653708661 IVSLZYXAOIDNQW-CQSZACIVSA-N 316.404 4.878 0 1 DJAF CC(C)[C@@H]1C[C@@]2(CCO1)NCCc1cccc(-c3ccccc3)c12 962666219 LJOJEZZJVWFVAT-RBBKRZOGSA-N 321.464 4.530 0 1 DJAF O/N=c1\cc(-c2cc3ccccc3cn2)oc2c(Cl)cccc12 1772613427 VWLUXXGIRFWBIO-RCCKNPSSSA-N 322.751 4.591 0 1 DJAF CCCCCC(=O)c1ccc(OCCCN2CCCCC2)cc1 26166766 KJYVNWVFKLGDSQ-UHFFFAOYSA-N 317.473 4.704 0 1 DJAF O=C(O)CCCCc1cc(CCCc2ccccc2)cs1 26945767 XKXARBZYJRORDH-UHFFFAOYSA-N 302.439 4.721 0 1 DJAF CCCCCCOc1ccc(C(=O)[C@@H](CN(C)C)C(C)C)cc1 43022206 QXUOIARNVDAWBZ-IBGZPJMESA-N 319.489 4.662 0 1 DJAF Cc1ccccc1[C@H](OCCN1CCCCC1)c1ccccc1 72119685 DNTBVGOIAFWLAF-OAQYLSRUSA-N 309.453 4.587 0 1 DJAF NC(=O)N1c2ccc(Cl)cc2C=Cc2cc(Cl)ccc21 95577648 DBIFDJZCYFHVDV-UHFFFAOYSA-N 305.164 4.694 0 1 DJAF COC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 136441489 NKKXCHDYSRERQN-UHFFFAOYSA-N 319.769 4.529 0 1 DJAF CCC[C@H](C)Nc1cc(-c2ccc3ncsc3c2)nc(C)n1 205821531 OJHLAEAEMMFVTA-NSHDSACASA-N 312.442 4.662 0 1 DJAF O=C(N[C@H]1C[C@H]2CC[C@H]1C2)Oc1cccc(-c2ccccc2)c1 253664865 GZARBEQLLMRGFG-FNHZYXHNSA-N 307.393 4.631 0 1 DJAF Cc1ccc(-c2nc(-c3nc4ccc(C)nc4[nH]3)c(C)s2)cc1 587013488 YBAZKSXXUQPKKB-UHFFFAOYSA-N 320.421 4.674 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3cc[nH]c3c1)CC2=O 587478798 BTSBLJWMAINEPL-LJQANCHMSA-N 321.376 4.533 0 1 DJAF Cc1ccsc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531866 MXCKDQAAQNWCOK-IBGZPJMESA-N 312.434 4.816 0 1 DJAF CC(/C=C/c1c(C)cc(O)cc1C)=C\C=C\[C@@H](C)CC(=O)O 6521948 NGRFDFMAPACMPF-IAYLVMQDSA-N 300.398 4.636 0 1 DJAF in-vivo CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 13517785 AURFZBICLPNKBZ-DVIQKHFDSA-N 318.501 4.595 0 1 DJAF CC(C)[C@]1(O)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1 14411212 SWTZTWQASUSBIY-MFHCWRBVSA-N 304.474 4.515 0 1 DJAF biogenic COc1cccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)c1 27767750 CJAGKWUZTMLWSX-MFOYZWKCSA-N 324.351 4.637 0 1 DJAF CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(C(F)(F)F)cc2)C1 299853038 DMZILZFFWINIES-WMZOPIPTSA-N 319.370 4.714 0 1 DJAF Cc1cc2nc(CCCCc3cccc(O)c3)[nH]c2cc1Cl 586895852 BPYOLCUDWDGEFZ-UHFFFAOYSA-N 314.816 4.796 0 1 DJAF Cc1cccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c12 587092919 IJCHRJHRLTUCLF-UHFFFAOYSA-N 323.343 4.588 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587160430 CHFZGNFOECRGCC-UWVGGRQHSA-N 322.170 4.675 0 1 DJAF CCCCC/C=C/CC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446506 XZMKECKIDCILSG-UAEOLWBESA-N 314.425 4.728 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]1c1ccccc1)CC2=O 587481629 NAMPOHOWYDYXOD-UWJYYQICSA-N 322.404 4.626 0 1 DJAF COc1ccc(C)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528107 ZPSNXEHGAOFYPC-HXUWFJFHSA-N 322.404 4.589 0 1 DJAF O=C(c1c(-c2cccs2)[nH]c2cc(F)ccc12)C(F)(F)F 587634002 SPOHBIJWRKJOEE-UHFFFAOYSA-N 313.275 4.781 0 1 DJAF Cc1ccc(-c2csc(-c3ccc4nc[nH]c4c3)n2)cc1C 587920153 GKNQSJBENMNTMK-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF C=C(c1ccc2c(ccn2CO)c1)c1cc(C)nc2ccccc12 1857539149 VGAAWUYTCYDLAR-UHFFFAOYSA-N 314.388 4.509 0 1 DJAF O=C(CCCCCC=C(Cl)Cl)NCCc1ccccc1 1857646415 TXMOJAGAWQKUHG-UHFFFAOYSA-N 314.256 4.615 0 1 DJAF CCN(CC)CC[C@H](c1ccc(Cl)cc1)c1ccccn1 2045438 AZTDPOADIFXROW-QGZVFWFLSA-N 302.849 4.599 0 1 DJAF CN(C/C=C/c1ccccc1)[C@@H]1CCc2ccc(O)cc2C1(C)C 13583930 AHIRZFCBGSMDPL-TYOLEZHBSA-N 321.464 4.630 0 1 DJAF Oc1ccc([C@H]2Oc3ccccc3C[C@H]2c2ccccc2)cc1 26942912 BWPAIAWRIIERJT-PZJWPPBQSA-N 302.373 4.852 0 1 DJAF Cc1cc(Nc2ccc(OC(F)(F)F)cc2)nc(C(C)C)n1 103286256 CQTRWWGAVDGCAQ-UHFFFAOYSA-N 311.307 4.551 0 1 DJAF CN([C@H]1CCC(=O)c2ccccc21)[C@@H]1CCCc2ccccc21 253681545 APMAKBMWYBLDKA-UXHICEINSA-N 305.421 4.714 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3cccc(F)c3[nH]2)cc1 586899068 SBYUBILHJDSMAC-UHFFFAOYSA-N 304.324 4.742 0 1 DJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cccc(F)c2[nH]1 587070016 OLGGFHZCNQAXBW-JTQLQIEISA-N 316.763 4.732 0 1 DJAF CCCCc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587410743 OWUSUABPIDIDCO-MRXNPFEDSA-N 315.438 4.688 0 1 DJAF CC(C)=CCCC(C)=CCOc1c(O)ccc2ccc(=O)oc12 2356660302 DHSIDRKPBYDKHG-UHFFFAOYSA-N 314.381 4.570 0 1 DJAF C[C@H]1c2ccoc2C[C@@H]2[C@H]1CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]12C 1611145 CGLTYYYFMFIPDN-RXGTZZDQSA-N 316.441 4.863 0 1 DJAF c1ccc(C2(c3ccccc3)CC[C@@H]([C@H]3CCCCN3)C2)cc1 13453642 HEBSPEQPBSFXJV-WIYYLYMNSA-N 305.465 4.915 0 1 DJAF COc1cccc(COc2cccc(-c3cncn3C(C)C)c2)c1 103191866 CBJRMSOJSSKHOK-UHFFFAOYSA-N 322.408 4.719 0 1 DJAF Cc1nc2ccc(N)cc2nc1-c1ccc(-c2ccccc2)cc1 223516475 PWTGDTNMBAOKBO-UHFFFAOYSA-N 311.388 4.854 0 1 DJAF CC1=CCCC(C)=C[C@H](O)[C@H](C(C)(C)O)CCC(C)=CCC1 299806599 BTNVLHKMJCRURY-MOPGFXCFSA-N 306.490 4.928 0 1 DJAF CC(C)(C)c1ccc2nc(CCCCc3cccc(O)c3)[nH]c2n1 586896098 JZDOSOQOGWCDCE-UHFFFAOYSA-N 323.440 4.526 0 1 DJAF Cc1nccc2[nH]c([C@@H](C)Cc3cccc(C(F)(F)F)c3)nc12 587112243 DYKNJMKKOSTFSK-JTQLQIEISA-N 319.330 4.631 0 1 DJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)s1 587533626 YAIJGQCKFWAXLC-SFHVURJKSA-N 312.434 4.950 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1857572071 MNRHZPCIEGLWGK-MFHSYZQISA-N 314.469 4.724 0 1 DJAF CC1=CCC[C@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H](C(C)C)CC1 2356391541 RNHBMSIUCQRLPS-KFKAGJAMSA-N 318.457 4.616 0 1 DJAF CC(C)=CCN1CC[C@@]2(C)c3c(ccc(O)c3Cl)C[C@@H]1[C@@H]2C 36126836 ANYMEULZKDXDHA-ZBQZNYHESA-N 319.876 4.536 0 1 DJAF Clc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1C[C@H]2CC[C@@H]1C2 72110945 BHHTWMDSBFTRRQ-IACUBPJLSA-N 324.815 4.508 0 1 DJAF c1ccc2c3c([nH]c2c1)[C@]12CCCC[C@@H]1[C@@H](C3)N(CC1CC1)CC2 100374251 MMGJNINGVUMRFI-UZKOGDIHSA-N 320.480 4.636 0 1 DJAF in-man Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2c2ccc(F)cc2)N3C)cc1 101065927 RYRHNOGQFYLMHQ-NCYKPQTJSA-N 309.428 4.868 0 1 DJAF CC1=C2CC[C@H]3O[C@]3(C)CC/C(C)=C\CC/C(C)=C/[C@H]2OC1=O 169346168 GDSSWAUZMYSHTF-WOSDVGOSSA-N 316.441 4.633 0 1 DJAF C/C1=C/CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(\C(C)C)CC1 238786481 KIEHDNJPINPWIM-AFEZIYNPSA-N 306.490 4.617 0 1 DJAF CCc1ccc(-c2nc(-c3nc4ccc(C)nc4[nH]3)cs2)cc1 587015451 DPAVWGBFGWTYFX-UHFFFAOYSA-N 320.421 4.619 0 1 DJAF Cc1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1 587242735 QKXLYNXTQDOUPF-UHFFFAOYSA-N 315.376 4.988 0 1 DJAF Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)c(F)c34)c2c1F 1772578393 LDRUIKJRACNPMH-UHFFFAOYSA-N 318.273 4.796 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)C(=CCC[C@@H]1C)C2 2356664443 UVHYLUJFQSYBEK-IXDGSTSKSA-N 302.414 4.747 0 1 DJAF Cc1ccc(CNc2c3c(nc4ccccc24)CCC[C@@H]3O)cc1 14946509 IRPHKCJBSAUIII-IBGZPJMESA-N 318.420 4.525 0 1 DJAF C[C@@]12N[C@@H](Cc3ccc(SC(F)(F)F)cc31)c1ccccc12 27894141 KQGHDHYNEHDWBY-HOTGVXAUSA-N 321.367 4.762 0 1 DJAF COc1ccc(/C=C2/c3ccccc3C(=O)c3ccsc32)cc1 35080108 QHIJXJMXXXLFLW-PDGQHHTCSA-N 318.397 4.890 0 1 DJAF C/C=C(/C)C(=O)OCC1=C[C@@H](O)[C@H]([C@@H](C)CCC=C(C)C)CC1 238783602 RHEHVLIPKYPSSK-IWONCEEBSA-N 320.473 4.576 0 1 DJAF CC(C)(C)c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1 586896666 HUJCIXQHFHAKNO-UHFFFAOYSA-N 306.409 4.646 0 1 DJAF CC1=CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586989600 CISKUNVEBOKKKP-UHFFFAOYSA-N 313.356 4.501 0 1 DJAF CCc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1 587037174 SVNLGGQCAKJOKR-OAHLLOKOSA-N 300.452 4.566 0 1 DJAF O=C1C[C@@H](c2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1 587499986 KVUWUBXPTJESCU-SFHVURJKSA-N 312.796 4.925 0 1 DJAF O=C(c1ccco1)c1c(C(F)F)[nH]c2ccc(F)c(Cl)c12 587629625 UPZQNIWEXXFDDM-UHFFFAOYSA-N 313.662 4.722 0 1 DJAF CC[C@H](C)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587956598 UEDWUQMIDVMOFS-LURJTMIESA-N 321.140 4.858 0 1 DJAF FC(F)(F)Sc1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1 587968291 YURAXLUIXDRBBI-IQJOONFLSA-N 310.344 4.854 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@H]2CCc3ccccc32)N1 962955748 MXVIZMJKJWNGGB-YWMUFLPLSA-N 316.448 4.863 0 1 DJAF CC=C(C)[C@H](O)C[C@@H]1[C@H](CO)CC[C@@H]2C(C)(C)CCC[C@]12C 2356392084 OKCHLBXRLARFOT-VAVNGKDRSA-N 308.506 4.555 0 1 DJAF CC[C@H](C)[C@@H]1COC(c2cccn2Cc2c(C)cc(C)cc2C)=N1 4970712 XSVZYACAWZRIKN-KXBFYZLASA-N 324.468 4.653 0 1 DJAF CCCCC[C@@](C)(CCCC)OC(=O)c1cnc(Cl)cn1 5973329 AKDMTJUKWYGDSY-MRXNPFEDSA-N 312.841 4.816 0 1 DJAF CN1CCCC[C@H]1/C=C/C1c2ccccc2Cc2ccccc21 28249081 YNEYTRWEAGPFBC-KQDNUWKFSA-N 303.449 4.763 0 1 DJAF COc1ccccc1-c1noc(-c2ccc(CC(C)C)cc2)n1 59240047 CECHNLNTTJLENZ-UHFFFAOYSA-N 308.381 4.611 0 1 DJAF NCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 66114463 YCSUPUAUBAFLBJ-UHFFFAOYSA-N 324.371 4.657 0 1 DJAF Clc1ccc(-c2nc(CNCc3ccco3)co2)c(Cl)c1 72180305 LUQIFUHVWDOLMY-UHFFFAOYSA-N 323.179 4.531 0 1 DJAF Cc1nc(-c2ccccc2)[nH]c1-c1cnc(-c2ccccc2)nc1 118619463 CMUUNGLVTVUMPW-UHFFFAOYSA-N 312.376 4.509 0 1 DJAF Cc1ccc(C)c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)c1 316939979 ZOAVBIFZKPUWQZ-UHFFFAOYSA-N 304.315 4.789 0 1 DJAF Cc1nn(-c2cccc(-c3nc4ccccc4[nH]3)c2)c(C)c1Cl 587064619 FIZJMMHBRKPJAT-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF CSCc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587102354 OIDGEFFDEOTJMC-UHFFFAOYSA-N 319.429 4.926 0 1 DJAF COc1ccc([C@H](C)c2cc3c4c(cccc4n2)CC3)cc1OC 587212474 AGRXTWGBVRHHDI-ZDUSSCGKSA-N 319.404 4.502 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC(C)(C)C[C@H]1C)CC2=O 587484632 TXNCTPWBBGERIP-XCLFUZPHSA-N 316.441 4.895 0 1 DJAF CCCOc1ccccc1-c1[nH]c2cc(Cl)c(F)cc2c1N 587631815 VSWKLRWMPBAALR-UHFFFAOYSA-N 318.779 4.998 0 1 DJAF O=C(c1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12)C(F)F 587633877 MNVBQOQTIMCATL-UHFFFAOYSA-N 307.246 4.561 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CC(C)(C)C)N1 587820511 PPLXOAFJKNXVGI-SKDRFNHKSA-N 314.242 4.600 0 1 DJAF Nc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)c(Cl)c1 587922110 HFDJJHGNXLLZGC-UHFFFAOYSA-N 322.767 4.991 0 1 DJAF COc1cc2nc(/C=C(/C)CCC=C(C)C)[nH]c2cc1OC 587968180 PRKLIRSRTQSLSZ-LCYFTJDESA-N 300.402 4.730 0 1 DJAF S=c1ssc(-c2cnccn2)c1CCc1ccccc1 653851599 ZVJAPZRPKWYODG-UHFFFAOYSA-N 316.476 4.781 0 1 DJAF Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1cccs1 12353790 OUBBDRUPHRMAJH-LJQANCHMSA-N 307.418 4.606 0 1 DJAF CN(C)[C@@H]1C[C@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21 29482061 HKHUDNZBYVBGEA-NVXWUHKLSA-N 323.333 4.983 0 1 DJAF Cn1ccc2c(-c3ccc(CO)cc3)cc3c(c21)[C@@H]1CC[C@H]3C1 72134834 QIERDOBOSKGCNP-JKSUJKDBSA-N 303.405 4.702 0 1 DJAF COc1cccc([C@@H](C)Nc2cc(-c3ccc(C)cc3)ncn2)c1 82162421 PDLTVHPFOLCKMH-OAHLLOKOSA-N 319.408 4.634 0 1 DJAF Clc1ccc2[nH]c3cnc(NCc4ccccc4)cc3c2c1 95553053 OSAJYNZBXCKFLB-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF Cc1ccc(Nc2cnc(-c3ccccc3)c(F)c2)c(C(=O)O)c1 113898337 PFGOXABJGOKVCN-UHFFFAOYSA-N 322.339 4.638 0 1 DJAF CCCC/C=C/[C@H](CC)C[C@@H]1C=C(CC)/C(=C/C(=O)OC)O1 238787981 IPIVNSHNRDQYJQ-KGGPAZPZSA-N 306.446 4.941 0 1 DJAF Clc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1 473122514 SSUCYIHZSKTQHL-UHFFFAOYSA-N 313.784 4.589 0 1 DJAF CC(C)c1cc(-c2nc3cccc(O)c3[nH]2)c(O)c(C(C)C)c1 586896189 KDOJAONRBMGUEH-UHFFFAOYSA-N 310.397 4.888 0 1 DJAF C[C@@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990559 LPKYNQBLSYOZPX-LLVKDONJSA-N 315.372 4.592 0 1 DJAF FC(F)(F)c1cccc2c1Cc1c-2nc2cccc3c2c1CC3 587210151 HJRBXFLFDIDMEN-UHFFFAOYSA-N 311.306 4.923 0 1 DJAF CSc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587531132 FUXVBRHVWARENE-SFHVURJKSA-N 324.445 4.994 0 1 DJAF CCC[C@H](C)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587818735 JBMACSOBZSJYQJ-AMJWSMQMSA-N 314.242 4.600 0 1 DJAF CCC(CC)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821981 ZAJQKVYWFLZISI-RFAUZJTJSA-N 314.242 4.600 0 1 DJAF Clc1cnc2[nH]c(/C=C/c3cccc4ccccc34)nc2c1 587969768 WMRWQZHZTUUEAA-CMDGGOBGSA-N 305.768 4.935 0 1 DJAF C[C@H]1[C@H](NCc2cnc(C3CCCCC3)[nH]2)C[C@@H]2C[C@H]1C2(C)C 653796726 YDRZPJABUDKMCX-AETAKHFUSA-N 315.505 4.618 0 1 DJAF C[C@]1(CCC2CC2)c2ccsc2CCN1Cc1cccnc1 962998116 NYTQZXMBXWUOMC-IBGZPJMESA-N 312.482 4.607 0 1 DJAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(C(=O)O)CC[C@H]12 2356695857 ZLZZZLNMOSWQFS-BYUHPEARSA-N 308.462 4.641 0 1 DJAF Oc1cc(-c2ccc3ccccc3c2)nc2ncc(Cl)cc12 5541475 LDPMRGMHKRNFMQ-UHFFFAOYSA-N 306.752 4.809 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)C[C@@H]2CC[C@H]1N2C 28260640 WZYNIEYWUWEBLZ-JRBPQWBISA-N 313.485 4.530 0 1 DJAF O=C(c1ccc(-c2ccccc2)cc1)c1cc2cc(O)ccc2[nH]1 66074282 KPWPUFSWDCMWPZ-UHFFFAOYSA-N 313.356 4.772 0 1 DJAF C/C1=C/[C@H](O)C[C@@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C/CC1 90375166 RIVKDDXPCFBMOV-HGNCFVSMSA-N 306.490 4.783 0 1 DJAF Cc1ccc(Cc2cccc(COc3ccc(C)cc3)n2)cc1 95581625 XRNKKDKAXAGLDX-UHFFFAOYSA-N 303.405 4.868 0 1 DJAF C[C@]12C[C@@]34CC[C@@H]5[C@@](C)(CCC[C@@]5(C)C(=O)O)[C@@H]3C[C@@H]1[C@@H]2C4 102216231 FLGAFUAMEXILLB-YFEFLYMWSA-N 302.458 4.730 0 1 DJAF CC(C)(C)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1 169309153 WSNPUEYSQIDNRM-UHFFFAOYSA-N 316.348 4.690 0 1 DJAF O=C(c1ccc(F)c(C(F)(F)F)c1)c1coc2ccccc12 320047209 RYPPEAIYBPZIPE-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF Cc1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2n1 587054197 MUUKTQRNIBNDIX-SOFGYWHQSA-N 304.180 4.744 0 1 DJAF CCC[C@@H](c1nc2c(C)c(Br)cnc2[nH]1)C(C)C 587955424 OVYPUYGQRPPTQF-SNVBAGLBSA-N 310.239 4.569 0 1 DJAF Cn1c2c(c3ccccc31)C[C@@H]1c3c(c4ccccc4n3C)C[C@H]21 1635356 HZQZIMXMZLPAHS-ROUUACIJSA-N 312.416 4.650 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2 3992527 BGVCOQAMEPLESK-AZUAARDMSA-N 300.442 4.725 0 1 DJAF biogenic CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2)cc1 13782692 LEVNNQYNKZIXSM-BMRADRMJSA-N 323.436 4.537 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2n1 587251674 KYJJUSOJSVCFBI-UHFFFAOYSA-N 316.408 4.658 0 1 DJAF Cc1cc(Cl)cc2c(C(C)C)c(CC(=O)C(F)(F)F)[nH]c12 587624997 YFNUGKPEYXYCOB-UHFFFAOYSA-N 317.738 4.927 0 1 DJAF CC(=O)Oc1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587632495 FVHSYPCFEXCEBO-UHFFFAOYSA-N 303.720 4.553 0 1 DJAF COc1ccc(C[C@H](C)c2nc3ccc(C)c(C)c3[nH]2)cc1OC 587925595 FHLJBGIXEYSHID-ZDUSSCGKSA-N 324.424 4.543 0 1 DJAF C[C@H]1CCC[C@H](C)N1C(=S)Sn1ccc2ccccc21 1857556372 NBBGKAOCTLNVIZ-STQMWFEESA-N 304.484 4.685 0 1 DJAF CCC=C[C@@H](CC)C[C@@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356433489 KQEJJCDYCOPPSL-BEFAXECRSA-N 306.446 4.941 0 1 DJAF COC(C)(C)[C@H](O)CCC(C)=CCCC(C)=CCCC(C)=O 2356529445 HMWOJWOBZVLXGN-GOSISDBHSA-N 310.478 4.595 0 1 DJAF CC[C@H](C)CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C 15924578 HMDZJAPFKZRDDQ-WMZOPIPTSA-N 301.478 4.621 0 3 DJAF C[C@@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21)CC(=O)O 27900765 FVXAJZRADGVLQM-JQZTVVIASA-N 322.489 4.649 0 1 DJAF CCCCC[C@H](C)NCc1nc(-c2ccccc2F)oc1C 72184277 VBEKLOYMDPYLET-ZDUSSCGKSA-N 304.409 4.848 0 1 DJAF CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118920124 OZUIPNMWFGWFOM-OEUDTILKSA-N 304.474 4.613 0 1 DJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](O)CC1 169347038 YXWISLRSJNLONB-CQSZACIVSA-N 316.441 4.594 0 1 DJAF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 255257560 OZUIPNMWFGWFOM-WQBJWTDHSA-N 304.474 4.613 0 1 DJAF CCc1ccc2nc(COc3ccc(Cl)c(CC)c3)[nH]c2c1 587052866 QMFBDTDWAHGYHA-UHFFFAOYSA-N 314.816 4.920 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(F)c(F)cc2[nH]1 587156614 XQAKXJQZPTVWFN-CQSZACIVSA-N 306.287 4.510 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC1CCC1)(c1ccccc1)O2 587402160 AHZMYUBEXKEJGD-OAQYLSRUSA-N 321.420 4.628 0 1 DJAF Cc1ccc(-c2cc([C@@H]3NCCc4c3sc(C)c4C)on2)cc1 963011298 PBEOQSQBMMAJGS-SFHVURJKSA-N 324.449 4.563 0 1 DJAF CC(C)C[C@@H]1CN2C(c3ccc4ccccc4c3)=CSC2=N1 1772584140 QUUJUAIYKAVETI-QGZVFWFLSA-N 308.450 4.971 0 1 DJAF C[C@H](CCC(=O)O)CC[C@@H]1C=CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356650924 WFFPYISFOFMHHG-ULMVMLMRSA-N 320.473 4.855 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)O1 2356780035 JBQIJRIILPMQRP-NGIYPOHESA-N 306.490 4.714 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@H]2[C@@]1(C)CCc1ccoc1 15155152 UGSBWJKLOVIZMZ-PEFDPPPMSA-N 314.425 4.852 0 1 DJAF biogenic CCCN1Cc2ccc(OC)cc2[C@]12CCCCc1ccccc12 27655236 OMVXZWBZAPPONJ-JOCHJYFZSA-N 321.464 4.891 0 1 DJAF O=[S@@](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2)nc1 28889359 YFWOOEBYKGJCJO-OXHGWOFKSA-N 323.392 4.558 0 1 DJAF in-vivo Cc1ccc2nc(-c3ccoc3)c(NCc3ccccc3)n2c1 35157082 ZYWLESADPLWEEV-UHFFFAOYSA-N 303.365 4.515 0 1 DJAF CC(C)C(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@H]1N2C 100882893 CPCMLFACLZPVQB-NCYKPQTJSA-N 321.464 4.631 0 1 DJAF C/C1=C\CC/C(C)=C/C[C@H](C(C)(C)O)CC[C@@](C)(O)/C=C/C1 143443996 FCDLTPAUPWEQQW-VTRRLQETSA-N 306.490 4.928 0 1 DJAF CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)cc(C=O)c1O 146401803 DAQXKBWIQPMSRU-KPKJPENVSA-N 308.805 4.799 0 1 DJAF FC(F)(F)c1ccc2[nH]c([C@@H]3Cc4ccccc4S3)nc2c1 317347496 SOSUXHAVUWISAG-AWEZNQCLSA-N 320.339 4.971 0 1 DJAF CCc1ccc2nc(-c3c[nH]cc3-c3csc(C)n3)[nH]c2c1 587022225 WDHJZCFGADFHDZ-UHFFFAOYSA-N 308.410 4.552 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C3CC(F)(F)C3)c(C(=O)OC)c2c1 587641509 JNRCVYOLYRSCJR-SNVBAGLBSA-N 321.367 4.981 0 1 DJAF CC(C)=CC(=O)NCC[C@H](C)C=CC[C@H](C)C=CC=CCl 2356704246 MOHXYZAMHAZRDC-IAGOWNOFSA-N 309.881 4.986 0 1 DJAF CC1=C[C@H]2OCC(C)=C2CCC(C)=CCC[C@](C)(O)C=CC1 2356797737 OJMUCDXLECGABI-UXHICEINSA-N 302.458 4.866 0 1 DJAF C[C@H]1S[C@H](c2c(F)cccc2F)n2c1nc1ccccc12 3588835 BMTBMJVTNBYPOB-JDNHERCYSA-N 302.349 4.669 0 1 DJAF C[C@@]1(c2ccc(Cl)cc2)ON=C(c2cccc(Cl)c2)O1 40423577 ALOAFEXAOKLZDN-HNNXBMFYSA-N 308.164 4.575 0 1 DJAF Clc1ccccc1Cn1cc(-c2ccccc2)c2c1CCNC2 66252449 YQOXXCWSSSYKGF-UHFFFAOYSA-N 322.839 4.503 0 1 DJAF C[C@H]1CCCC[C@H]1N(C(=O)c1cc(C2CC2)on1)C1CCCC1 73403511 HMRCUYGASMXTND-SUMWQHHRSA-N 316.445 4.516 0 1 DJAF Cc1cc(O)c(C(=O)O)c(/C=C\c2ccc3ccccc3c2)c1 96903478 BKDMHDPUNSRQJE-CLFYSBASSA-N 304.345 4.722 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1 586880154 DLUJBODFXLTTSE-UHFFFAOYSA-N 308.381 4.646 0 1 DJAF C=Cc1ccc(-c2nc3cc(Br)c(C)cc3[nH]2)cc1 586880996 JHBBHGAVKDLIDB-UHFFFAOYSA-N 313.198 4.944 0 1 DJAF c1ccc2cc3[nH]c(-c4csc5c4CCOC5)nc3cc2c1 587031600 JBBBWAJXTBXHCC-UHFFFAOYSA-N 306.390 4.517 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3ccccc32)N1 962962575 YBNRLHIIBIDMTQ-OPAMFIHVSA-N 316.448 4.672 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@H]3OC(=O)C=C3CC[C@@H]12 2356636662 PUNKHEBEHDZNSB-LDAIKLSLSA-N 318.457 4.607 0 1 DJAF C[C@@H](NC(=O)[C@]1(C)C[C@@](C)(Cl)C1)c1ccc2ccccc2c1 145440874 GFYPTGUXPNWVLH-ZNOIYHFQSA-N 315.844 4.815 0 1 DJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(O)c2[nH]1 587114712 XOFSTQDNZGATEM-SNVBAGLBSA-N 320.314 4.634 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)c(F)cc3[nH]2)c1 587161917 TUDJPFDTGCIYDK-GHMZBOCLSA-N 304.727 4.766 0 1 DJAF O=C(c1ccccc1)[C@H]1CCCc2c1nc1cccc3c1c2CC3 587214815 ZHROUAYGOVWXFA-SFHVURJKSA-N 313.400 4.636 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(C)C)C1)CC2=O 587482343 NVLMVSFKOIYDIZ-DJJJIMSYSA-N 302.414 4.505 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3cccc(C(F)(F)F)c3)n1)O2 587873921 LUXIBSHXNIDWKJ-UHFFFAOYSA-N 320.245 4.803 0 1 DJAF Cc1sc2c(c1C)CCN[C@]21CCCc2cc(Cl)ccc21 963016266 XWSJHJYLGRYPCA-SFHVURJKSA-N 317.885 4.744 0 1 DJAF Cc1ccc(-c2cn([C@@H]3CCCCc4ccccc43)nn2)cc1 1857544691 INYKWWSGGDBYSX-HXUWFJFHSA-N 303.409 4.569 0 1 DJAF CC1=C2C[C@@]34CC[C@H]5CCC[C@H](C=C[C@@H]3N3CC3)[C@@]4(C)[C@@]25CC1 2356440555 HGVUZSKYHURSNZ-VJCLECQESA-N 309.497 4.944 0 1 DJAF Cc1ccc(O)c([C@H](CCN2C[C@H]3C[C@H]3[C@@H]2C)c2ccccc2)c1 3939530 UKYRHFCTPDJDMB-NBYUQASBSA-N 321.464 4.563 0 1 DJAF COc1ccc([C@H]2CCc3ccc4c(c3O2)C=CC(C)(C)O4)cc1 13462318 JVXCNINFCRFDNV-GOSISDBHSA-N 322.404 4.946 0 1 DJAF biogenic Oc1cc(O)cc(CNc2cc(Cl)c(Cl)c(Cl)c2)c1 26670772 QGZHCPQEYWKUPF-UHFFFAOYSA-N 318.587 4.670 0 1 DJAF Cc1cc(/C=C\c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)[nH]n1 40698725 HWAUODRETCFIGT-FPLPWBNLSA-N 310.441 4.856 0 1 DJAF COc1ccc(-c2c(C)c(C)cc3cc4c(cc23)OCO4)cc1 49052041 HKIGNPHXMNCBCA-UHFFFAOYSA-N 306.361 4.861 0 1 DJAF COc1cccc([C@](C)(O)/C=C/C2=C(C)CCCC2(C)C)c1 49054567 KIQHDLSEPZJDDQ-VSFZPWCASA-N 300.442 4.986 0 1 DJAF C/C1=C/CC/C(C)=C/C=C(\C(C)(C)O)[C@@H](O)C/C(C)=C\CC1 169369626 SAZDJCIBQKXMSM-WMOUJAJGSA-N 304.474 4.848 0 1 DJAF CC(C)Oc1ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c2c1 586911697 LFOYBUDADSIZRB-UHFFFAOYSA-N 322.408 4.687 0 1 DJAF CCc1ccc(-c2nc(-c3nc4c(C)nccc4[nH]3)cs2)cc1 587016068 OMTLHYONOFQRPS-UHFFFAOYSA-N 320.421 4.619 0 1 DJAF Cc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1C 587036649 IKIHMBFWJDTZDV-HNNXBMFYSA-N 300.452 4.620 0 1 DJAF FC(F)(F)Sc1ccc(/C=C\c2nc3cccnc3[nH]2)cc1 587123829 HGMKCHWGIMTGMB-YVMONPNESA-N 321.327 4.740 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C)c3ccccc13)O2 587406715 UOLLHDWACMDWBH-HXUWFJFHSA-N 317.388 4.745 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1C1CC1)CC2=O 587476706 ALHSGWOYNSKKLS-JXFKEZNVSA-N 314.425 4.649 0 1 DJAF CCCCCCC(=O)n1nc(-c2cccc(F)c2)cc1OCC 587871093 ZNHABSITTXXZOI-UHFFFAOYSA-N 318.392 4.699 0 1 DJAF CCC=CC=CC=CC=CCCCCC(=O)CCC(=O)OC 2356645968 LFMQPNKZYKWPNB-UHFFFAOYSA-N 304.430 4.704 0 1 DJAF CC(C)=CCC[C@@H]1C2=CC[C@@H](C)c3c(O)cc(C)c(c32)O[C@@H]1O 2356860378 UELXHSTUMJXXBK-URFZZILJSA-N 314.425 4.665 0 1 DJAF CC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 518594 XLWWERNKTLITEF-QLIIJSOBSA-N 320.473 4.952 0 1 DJAF S=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1 6583904 MQCJNPKFWQIEQK-UHFFFAOYSA-N 304.374 4.769 0 1 DJAF COc1ccc([C@@H]2[C@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)cc1 13676211 ZCJYSKHDYKCJTO-VXSCBNMQSA-N 321.464 4.738 0 1 DJAF c1ccc(-c2cc(-c3cccnc3)nc(-c3ccccn3)c2)cc1 26580220 GJYNLUDMTSJFDE-UHFFFAOYSA-N 309.372 4.873 0 1 DJAF in-vitro Cc1ccc2nc(-c3ccc(CC(C)(C)C)cc3)oc(=O)c2c1 26644907 UPRPFWKECFQBAY-UHFFFAOYSA-N 307.393 4.752 0 1 DJAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1C2 26747547 FAWYJKWTZBQTRU-NFOTXUCKSA-N 313.224 4.686 0 1 DJAF O=C(O)CCCCCC[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1c1cccnc1 100021771 SMSRXWFVIGHRDT-LFEHRJTNSA-N 301.430 4.637 0 1 DJAF O[C@]1(C(F)(F)F)c2ccccc2-c2c(Cl)cc(Cl)cc21 144685881 QXVKTDRSWVXVFT-CYBMUJFWSA-N 319.109 4.772 0 1 DJAF Fc1ccc2[nH]c3c(c2c1)[C@@H]1CC[C@@H](C3)N1Cc1ccccc1 148419145 XNEILRWYILYORS-KXBFYZLASA-N 306.384 4.569 0 1 DJAF CC1(C)C[C@@H]1c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992257 UQKFGHYQUUVAHB-CQSZACIVSA-N 315.372 4.665 0 1 DJAF COc1ccc(C)cc1NCCCc1nc2ccc(C)c(C)c2[nH]1 587228744 GNRDLFNFVZKSAS-UHFFFAOYSA-N 323.440 4.541 0 1 DJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CC(C)(C)C)N1 587820679 PYSKJBFIWFACMG-XPTSAGLGSA-N 314.242 4.600 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(Cl)c(F)c3)n1)O2 587874294 SZCVJCWGZJDOMJ-UHFFFAOYSA-N 304.683 4.577 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2c(Cl)cnc(Cl)c2[nH]1 587954740 FDNOKKUALHBNJZ-UHFFFAOYSA-N 320.223 4.899 0 1 DJAF COc1ccc(Cl)c(-c2ccc(NC(=O)C(C)C)cc2)c1 1857755238 OURSEJLPWODNBJ-UHFFFAOYSA-N 303.789 4.610 0 1 DJAF CC1=C2C[C@@]34CC[C@H]5CCC[C@H](C=C[C@H]3N3CC3)[C@@]4(C)[C@@]25CC1 2356440554 HGVUZSKYHURSNZ-KXCLMNKRSA-N 309.497 4.944 0 1 DJAF CC1=CCCC(C)=CC[C@@H]([C@@](C)(O)CO)CCC(C)=CCC1 2356760313 XBRPQQXIJUFQAC-UXHICEINSA-N 306.490 4.929 0 1 DJAF C(=C\c1ccccc1)\COCC1CCN(Cc2ccccc2)CC1 26390580 AMRCLUNCVPHMMQ-GHXNOFRVSA-N 321.464 4.629 0 1 DJAF c1ccc([C@H]2C[C@@H](N(C3CC3)C3CC3)Cc3ccccc32)cc1 26824471 DNPCTTJNHXANCI-RBBKRZOGSA-N 303.449 4.760 0 1 DJAF C[C@H](C(=O)O)c1ccc(NCCCc2ccc(Cl)cc2)cc1 28771291 DOVYSZPSRBYGCP-ZDUSSCGKSA-N 317.816 4.573 0 1 DJAF Oc1ccc(CN(c2ccc(O)cc2)c2ccc(F)cc2)cc1 96173898 SFRJMOVODIYLPX-UHFFFAOYSA-N 309.340 4.575 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCO5)cc2)o1 586903212 MZENPRNCVFPYCN-UHFFFAOYSA-N 318.332 4.527 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2cc(F)c(F)cc2[nH]1 586963584 OPBDRTMNEVMSLU-SNVBAGLBSA-N 304.365 4.836 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3c(C)ccc(C)c3[nH]2)s1 587014205 JBCWYSRIBLWMDO-GFCCVEGCSA-N 315.442 4.709 0 1 DJAF Cc1c(F)ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c12 587107547 UQNUYFDYDBMFBH-UHFFFAOYSA-N 308.278 4.620 0 1 DJAF Fc1ccc(S)cc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587140972 LLQRWGWCUNBRNR-UHFFFAOYSA-N 313.184 4.965 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C1(CCCC1)C3 587207059 HQLRZPVJGSLLOS-UHFFFAOYSA-N 311.384 4.814 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C)C[C@@H](C)C1 587482341 NSBXPAYFZIBCBD-WURKVNMJSA-N 302.414 4.505 0 1 DJAF C[C@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587526071 QTTJNADHNGZFDK-FPTDNZKUSA-N 318.416 4.933 0 1 DJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2=CCCCC2)N1 587823602 QGHGPJABNLRLHI-QFYYESIMSA-N 324.237 4.664 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(C)cnc(Cl)c2[nH]1 587951235 GIOIZWROHQDWNX-DRZSPHRISA-N 321.852 4.966 0 1 DJAF Fc1ccc(CCc2nc3cc(-c4cccs4)cnc3[nH]2)cc1 1857606971 KWZKIUPRRIGXFY-UHFFFAOYSA-N 323.396 4.611 0 1 DJAF CCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 25993451 MIRXQJAKCLPFIZ-UHFFFAOYSA-N 323.480 4.915 0 1 DJAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 32072135 ZSAKOJOVIGHCNS-FVCZOJIISA-N 300.442 4.905 0 1 DJAF O[C@@]1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21 64549998 OZXBEIHRSWLQHT-LBPRGKRZSA-N 324.129 4.561 0 1 DJAF C(=C/c1ccccc1)\Cn1ccc2nc(-c3ccccc3)nc-2c1 100065589 CMBYUFBKSAFSJU-JXMROGBWSA-N 311.388 4.763 0 1 DJAF Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)o2)c1 299832373 GCENMZJEOJMPKH-UHFFFAOYSA-N 305.377 4.840 0 1 DJAF CC(C)(C)c1cccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c12 587163160 NQXQINHHRZGSOJ-UHFFFAOYSA-N 324.399 4.815 0 1 DJAF Fc1ccc2[nH]cc(Cc3nc4cc(Cl)c(F)cc4[nH]3)c2c1 587174366 IJONKBAUWFRLRD-UHFFFAOYSA-N 317.726 4.567 0 1 DJAF CCCCCC[C@@H]1[C@@H]2C=C[C@H]3[C@H]4[C@H](C=C[C@H]3C(=O)O)C[C@@H]1[C@H]24 2356713053 XEQNTXMZKIDUJA-SRJVWHLDSA-N 300.442 4.528 0 1 DJAF C[C@H]1C=C[C@@H](C)[C@@H](C(=O)c2ccccc2)[C@@H]1C(=O)c1ccccc1 16955409 URBRMKMYZLDTHF-WOUAJJJCSA-N 318.416 4.827 0 3 DJAF CNCC[C@@H](Oc1cccc2ccccc12)c1cccc(OC)c1 13588080 IEMZWXPJSYEEOM-HXUWFJFHSA-N 321.420 4.578 0 1 DJAF Cc1c(-c2ccccc2)c(SCCN(C)C)nc2ccccc12 26375530 RAIZDKNMDUKJAD-UHFFFAOYSA-N 322.477 4.864 0 1 DJAF CC(C)(C)O[C@H]1CC[C@H]2[C@H]3CC[C@H](CCO)C[C@@H]3CC[C@]12C 27519971 FCJFBYQAMNQGPO-UXDJLLJZSA-N 308.506 4.795 0 1 DJAF CCc1cccc2c(O)c(-c3oc(C)c(C)c3C(=O)O)ccc12 40878426 FUJSHMDXYXOXFL-UHFFFAOYSA-N 310.349 4.683 0 1 DJAF C[C@H](c1nccs1)c1c(CCN(C)C)sc2ccccc12 49073071 OVTUKEYYZWXZMJ-LBPRGKRZSA-N 316.495 4.614 0 1 DJAF Cc1ccc(/C=C\c2nc3cnc4ccccc4c3[nH]2)cc1F 587146150 BCQRPZONOSSRCE-HJWRWDBZSA-N 303.340 4.729 0 1 DJAF Cc1cc(C)c(C(=O)Cc2cc3c4c(cccc4n2)CC3)c(C)c1 587212680 CUKYQCVDROFXHK-UHFFFAOYSA-N 315.416 4.684 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C(CC)(CC)CC)CC2=O 587487686 GOWJJDDTKKMYDP-KRWDZBQOSA-N 304.430 4.895 0 1 DJAF CCc1ccc2nc([C@@H](CC)c3ccc(OC)c(OC)c3)[nH]c2c1 587928143 WWIIYHKCJKKLIY-HNNXBMFYSA-N 324.424 4.684 0 1 DJAF Fc1ccc2[nH]c(-c3cccc([C@@H]4C[C@@H]5CC[C@H](C4)N5)c3)cc2c1 618017385 PEWPUYNOGSRIOV-IDHPPYADSA-N 320.411 4.972 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(Cl)ncc1F 963233326 TTXDYWAPQGIQLO-SGTLLEGYSA-N 318.823 4.620 0 1 DJAF CCOC(=O)c1ccccc1Nc1cc(OC)cc2ccccc12 1857602530 CLQWRRITHKZOPW-UHFFFAOYSA-N 321.376 4.769 0 1 DJAF COc1cc(/C=C/c2cc(C)sn2)cc(C(C)(C)C)c1O 13820029 WJPZDZPDZLICRJ-VOTSOKGWSA-N 303.427 4.634 0 1 DJAF CCN(CC)c1ccc(Nc2nccc(-c3ccc(C)o3)n2)cc1 26655036 AVECVXNDKHAHQS-UHFFFAOYSA-N 322.412 4.635 0 1 DJAF O=C(NCc1c(F)cccc1Cl)c1cc(C2CCC2)cs1 28957001 FDNSAIITRCRZPU-UHFFFAOYSA-N 323.820 4.738 0 1 DJAF O=C(Nc1cc2ccc(-c3c(F)cccc3F)cc2cn1)C1CC1 169700103 SLJRQXYYAFLHCC-UHFFFAOYSA-N 324.330 4.529 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2ccc(Cl)nc2[nH]1 587062439 SQYCJKLZDSVXIY-NSHDSACASA-N 322.195 4.795 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cnc4ccccc4c3[nH]2)c1 587160956 JDCZJQGYWQHMJW-CABCVRRESA-N 303.340 4.521 0 1 DJAF O=C(c1cc(F)c(Cl)nc1Cl)c1coc2ccccc12 587280994 NFAJKGBCFSZFSY-UHFFFAOYSA-N 310.111 4.505 0 1 DJAF N[C@H](c1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)cs1 61902475 NYVRBHSOVNAOKW-OAHLLOKOSA-N 318.804 4.651 0 3 DJAF Clc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1 14948 IHEUAXRYGXAFSS-UHFFFAOYSA-N 315.844 4.631 0 1 DJAF C[C@H](Nc1ccnc(NCCc2ccccc2)c1)c1ccccc1 28361888 SAMHLZRQMKDVDX-KRWDZBQOSA-N 317.436 4.909 0 1 DJAF Cc1ccccc1C(=O)N1CC[C@@H]2C[C@H]1c1cc(Cl)ccc12 61942405 GPVCYOUXOPGQIY-ACJLOTCBSA-N 311.812 4.723 0 1 DJAF Oc1cc(F)cc(-c2ccc(-c3cc(O)cc(F)c3)s2)c1 95589068 DWUVEFCGVLKESS-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF Cc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1 102743565 YECAWEUPRWWWMF-KRWDZBQOSA-N 321.424 4.877 0 1 DJAF Cc1ccc([C@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 103269382 UHZGETFOMOYETC-CLAROIROSA-N 321.464 4.726 0 1 DJAF CCCCC1CCC(c2nc3cc4nc(O)[nH]c4cc3[nH]2)CC1 586883447 CSOUJTKCNQXVJX-UHFFFAOYSA-N 312.417 4.609 0 1 DJAF CC[C@@]1(C)C[C@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586893452 XUKDYUUYCYLKEC-YWZLYKJASA-N 304.393 4.698 0 1 DJAF CC[C@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587207568 NMBLNWJAZBVYMT-ZDUSSCGKSA-N 313.400 4.961 0 1 DJAF CC1(C)CC[C@@H]2O[C@@]2(C)[C@@H]1/C=C/c1cc2c3c(cccc3n1)CC2 587215582 JWXWVHRHULEUAN-VUANHVKCSA-N 319.448 4.940 0 1 DJAF C[C@@]1([C@@H]2C[C@H]3CC[C@@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521339 BUYHLNYCFSFFNC-NAFUNDDUSA-N 310.437 4.726 0 1 DJAF O=C(c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C1CC1 587630357 YZYCQRXXIDHEDV-UHFFFAOYSA-N 305.658 4.572 0 1 DJAF C[C@@]1(Cc2ccccc2Cl)NCCc2cccc(Cl)c21 963389590 CDBJZZYOYXJGDV-KRWDZBQOSA-N 306.236 4.597 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO 2356631837 QBPIYFGMPLYNKM-JYBIWHBTSA-N 320.473 4.569 0 1 DJAF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)c2ccc(C(=O)O)cc21)CO 2356809729 ASLLTPUQYLADFR-ZOBUZTSGSA-N 316.441 4.721 0 1 DJAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(C(C)C)no2)N3C)cc1 13532709 NNUGMIGHMIYPID-DIJFTKHXSA-N 324.468 4.840 0 1 DJAF COc1ccc2c(c1)CCC[C@@H]2CCCCN1CCCCC1 13678033 UTJCIJZHTCPCLB-KRWDZBQOSA-N 301.474 4.771 0 1 DJAF CC[C@H]1CC=C[C@H]2[C@@H](c3ccoc3)N(Cc3ccccc3)C(=O)[C@H]12 13830203 YOTSGQVSOQZGGF-MTFMMBMASA-N 321.420 4.582 0 1 DJAF N=C(NCc1cc(Cl)cc(Cl)c1)c1cc2ccccc2[nH]1 28530079 PNZRXKHBUNVCDB-UHFFFAOYSA-N 318.207 4.590 0 1 DJAF CC[C@]1(C)C[C@@H](O)C(=O)[C@]2(C)[C@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3 69481975 HETYCMLUZUQZCY-IIDSPLMYSA-N 316.485 4.515 0 1 DJAF biogenic,in-vitro Nc1c2c(nc3ccccc13)C[C@H]1C=C(c3ccccc3)C[C@H]2C1 100833319 BJVZCRJSOVHVNN-WMLDXEAASA-N 312.416 4.950 0 1 DJAF CC(C)(C)c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1 587089947 JMLOAMFMAVASQE-GFCCVEGCSA-N 308.706 4.784 0 1 DJAF Fc1ccc2c(-c3nc4cc(Cl)nc(Cl)c4[nH]3)coc2c1 587174236 HQZJWEFBWSNLRT-UHFFFAOYSA-N 322.126 4.817 0 1 DJAF CC[C@@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1 587207582 NSRSSSKOSICONK-CYBMUJFWSA-N 313.400 4.961 0 1 DJAF CCCCC/C=C\CC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587404337 DSGSWCNAFLPYDZ-ZPIQOJFGSA-N 301.430 4.828 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]1CCCF)CC2=O 587466945 QXUBVQZATMTWSZ-BFUOFWGJSA-N 320.404 4.599 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C1CCC(F)(F)CC1)CC2=O 587467301 SCHIUKAOWSLVEM-MRXNPFEDSA-N 324.367 4.504 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3ccccc3o1)CC2=O 587481854 MXLKOZQIUSCOQU-LJQANCHMSA-N 322.360 4.797 0 1 DJAF COc1cccc(C)c1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587786128 HWNZDKCZNRAUGI-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CC(C)(C)C)N1 587820510 PPLXOAFJKNXVGI-JOYOIKCWSA-N 314.242 4.600 0 1 DJAF Clc1cccc(-c2csc(CCc3ccncc3)n2)c1 587920670 MYBNNRYYGATADC-UHFFFAOYSA-N 300.814 4.644 0 1 DJAF Clc1cnc2[nH]c(/C=C\c3cccc4ccccc34)nc2c1 587969769 WMRWQZHZTUUEAA-HJWRWDBZSA-N 305.768 4.935 0 1 DJAF COc1ccc(Nc2nnc(-c3ccccc3Cl)s2)cc1 653737358 BZNMTDLNBKDVPM-UHFFFAOYSA-N 317.801 4.611 0 1 DJAF CC1=CCC[C@](C)(O)C=CC[C@@](C)(O)C=C[C@H](C(C)C)CC1 2356725840 AOQMWFKDNPIGHO-HSALFYBXSA-N 306.490 4.783 0 1 DJAF Oc1ccc(C2CCN(CCCCc3ccccc3)CC2)cc1 3952636 DFOMDPKHTWXUPV-UHFFFAOYSA-N 309.453 4.595 0 1 DJAF O=C1CS[C@@H](c2c(Cl)cccc2Cl)N1c1ccccc1 6581217 VNCIVACCVYSJKD-HNNXBMFYSA-N 324.232 4.772 0 1 DJAF Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2Cc1ccccc1 12353815 GGTCHEADLNJZRX-JOCHJYFZSA-N 315.416 4.739 0 1 DJAF CC[C@H](C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C 15221332 DOLZKTWRUOICMF-IFOLCDHMSA-N 316.441 4.617 0 1 DJAF biogenic O=C(O)CCCCOc1cc(-c2ccccc2)c2ccccc2n1 27435682 RUEBJCAJUJVYFE-UHFFFAOYSA-N 321.376 4.536 0 1 DJAF c1ccc(CCCOCCCN2CC[C@H]3CCCC[C@@H]3C2)cc1 40861219 GORIVPRCNIUNIA-NHCUHLMSSA-N 315.501 4.538 0 1 DJAF CC(C)=CCN1[C@H](C)c2cccc3[nH]c(=S)n(c23)[C@@H](C)[C@H]1C 49071021 HEBILQCSGXJQDH-HZSPNIEDSA-N 315.486 4.991 0 1 DJAF CCCCCNc1ncnc2c1nc(CCC)n2CCCCC 82186849 CVCKARYEAJZLNI-UHFFFAOYSA-N 317.481 4.571 0 1 DJAF CC(C)[C@@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1 95552490 CMWQZUPPKUGMEP-HXUWFJFHSA-N 322.452 4.665 0 1 DJAF COc1cc2c(cc1[C@H](C)NCc1ccccc1)C=CC(C)(C)O2 96932043 YYHBOUVNIMWRMK-HNNXBMFYSA-N 323.436 4.730 0 1 DJAF CC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)[C@H]1C 101523457 BFDPYKZZCCNXHD-SNVBAGLBSA-N 307.850 4.653 0 1 DJAF Cc1nn(-c2c(C)[nH]c3c(C)cc(Cl)cc23)c(C)c1Cl 587623448 HLJAFQRPYYQSID-UHFFFAOYSA-N 308.212 4.894 0 1 DJAF Cc1nn(-c2c(C)[nH]c3ccc(F)c(Cl)c23)c(C)c1Cl 587628061 GZRRYYZKJSXLGT-UHFFFAOYSA-N 312.175 4.725 0 1 DJAF c1ccc(Cc2ccccc2OCCCN2CCCCCC2)cc1 1772584897 GDKCCKHNHLRNOR-UHFFFAOYSA-N 323.480 4.922 0 1 DJAF CC1(C)[C@H]2CC=C(CCOc3ccc4ccc(=O)oc4c3)[C@@H]1C2 1772645931 YXDGQGKTEJAOCS-RDJZCZTQSA-N 310.393 4.554 0 1 DJAF CCn1c2ccccc2c2nnc(N)c(-c3ccccc3Cl)c21 13580567 LTCOBPIIWGTUGA-UHFFFAOYSA-N 322.799 4.507 0 1 DJAF Cc1nccc2c1[nH]c1cc(OCCc3ccccc3)ccc12 66252197 HVODEZHVACXTKZ-UHFFFAOYSA-N 302.377 4.646 0 1 DJAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2Cc3occ(C)c3C[C@@]2(C)[C@H](C)C1 85767664 DDJITDJHDCLHOK-BRBZJMLTSA-N 316.441 4.617 0 1 DJAF in-man O[C@@]1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)c(Cl)ccc21 118718601 VAQQPYHQQCGPMC-LBPRGKRZSA-N 324.129 4.561 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@H](C(=O)c1ccccc1)[C@H]2c1ccc(F)cc1 299845120 NNPDLFWNUDMXGC-HDAAZOAOSA-N 322.379 4.526 0 1 DJAF Fc1cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2cc1F 587087511 KLSFSOWVVJGJAZ-UHFFFAOYSA-N 303.699 4.643 0 1 DJAF Cc1cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2cc1Cl 587114982 BSRYBDOQHUBAOU-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)C1CCCC1)CC2=O 587489950 PZXIYNUIKWPTLN-SGTLLEGYSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)([C@H](C)CCC)CC2=O 587489964 QCOZISACLOUONJ-YJYMSZOUSA-N 304.430 4.895 0 1 DJAF CC1=CC=C(C(C)C)[C@@H](O)CC(C)=CCC=C(C)[C@@H](O)CC1 2356375273 XGJYGZRCZJNSIR-PMACEKPBSA-N 304.474 4.704 0 1 DJAF CCCCCOc1cccc([C@H](CC(=O)O)c2ccccc2)c1 14978908 WTALSQBBFPAFOR-LJQANCHMSA-N 312.409 4.862 0 1 DJAF O=c1c(Sc2nc3ccccc3s2)coc2ccccc12 28825591 RVHQRNCSTIPNLI-UHFFFAOYSA-N 311.387 4.554 0 1 DJAF CC(C)c1sc(Nc2ccccc2C(F)(F)F)nc1O 169720323 QXZHZIYXCGQXGZ-UHFFFAOYSA-N 302.321 4.735 0 1 DJAF Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)c(C)c1 473135060 FHZMWTNCGVKWOF-UHFFFAOYSA-N 307.393 4.552 0 1 DJAF CCc1ccc(-c2nc3ccccc3[nH]2)cc1Br 586976563 GMQWYSWHQWJZBU-UHFFFAOYSA-N 301.187 4.555 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cccc(C)c2[nH]1 587067678 KLPNCKXBDZLRCI-GFCCVEGCSA-N 300.789 4.973 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(C)C)(C1CCCCC1)O2 587406112 OZKWLSOZLIDZGT-IBGZPJMESA-N 301.430 4.518 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(CC1CCCC1)CC2=O 587489686 PNBHOTBWLPMXFT-LJQANCHMSA-N 302.414 4.649 0 1 DJAF O=C1C[C@H](c2ccccc2Cl)Oc2c1ccc1c2CCCC1 587510264 YDGCVBIOHMVPGF-GOSISDBHSA-N 312.796 4.925 0 1 DJAF Fc1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587959778 VQQBSPLVNKQEMQ-UHFFFAOYSA-N 302.352 4.960 0 1 DJAF CCCCCn1c(C)cc(NCc2ccc(Cl)cc2)cc1=O 653862803 NTQIJMLBZYTGFD-UHFFFAOYSA-N 318.848 4.612 0 1 DJAF CCCC=CCCC=CC=C[C@H]1CCC[C@H](CCCCO)N1 2356401109 SWJAJYNVBOUDCL-PMACEKPBSA-N 305.506 4.909 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC[C@@H](O)C(C)=C[C@H]1O 2356463109 OXWXNRAARMNGON-IJXRJRJASA-N 306.490 4.783 0 1 DJAF C[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1 28567997 PQWVLTVOZZLFQY-NJNPRVFISA-N 323.480 4.623 0 1 DJAF FC(F)(F)Oc1ccccc1-c1cccc(-c2c[nH]cn2)c1 58583138 HTJLQTHDZYULHL-UHFFFAOYSA-N 304.271 4.642 0 1 DJAF CCCCC1CCC(c2nc3cc(C(=O)O)c(F)cc3[nH]2)CC1 322875639 XILUBZDLLSTXFS-UHFFFAOYSA-N 318.392 4.864 0 1 DJAF Cc1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1 587029709 SVJIBDQESZOTKG-UHFFFAOYSA-N 321.405 4.574 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2c(Cl)ccnc2[nH]1 587066746 RCIIBOCOKIZFGE-SECBINFHSA-N 322.195 4.713 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(F)c(F)c2[nH]1 587952326 OVOPDQYZZUHECB-MJVIPROJSA-N 308.372 4.888 0 1 DJAF CCC12C[C@@H]3C[C@H](C1)CC(NC(=O)c1cc4ccccc4[nH]1)(C3)C2 1772641959 KFTLLAOYQCIIDC-XFKLWTPLSA-N 322.452 4.647 0 1 DJAF CC(C)(C)CCNC(=O)c1ccc(-n2ccc3ccccc32)cc1 13864685 WFFDNQLEAMWQBV-UHFFFAOYSA-N 320.436 4.797 0 1 DJAF in-vivo C[C@H](Nc1cccc(NCCc2ccccc2)n1)c1ccccc1 28367875 GHOPAWQERZTYLK-KRWDZBQOSA-N 317.436 4.909 0 1 DJAF CCOC(=O)c1sc(Nc2ccccc2)nc1-c1ccccc1 34533316 WPJDKZJWTYWGAV-UHFFFAOYSA-N 324.405 4.730 0 1 DJAF CCCCC(=O)c1c[nH]c2ccc(-c3ccccc3)cc2c1=O 40827657 OBIBYDMAXSQQGL-UHFFFAOYSA-N 305.377 4.568 0 1 DJAF COc1ccccc1NC(=O)/C=C/C[C@@H](C)CCC=C(C)C 40892988 HRIPFVVCOUJGFL-SBNBMVPLSA-N 301.430 4.963 0 1 DJAF COc1ccc([C@@](C)(O)/C=C/[C@H]2C(C)=CCCC2(C)C)cc1 49066583 QBKXAOFXIKDEQA-WECMUCOYSA-N 300.442 4.841 0 1 DJAF Oc1ccc([C@@H]2Nc3ccccc3-n3c2cc2ccccc23)cc1 71341950 HISRZDJMVBUMMM-NRFANRHFSA-N 312.372 4.851 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@H]1CO1 299846008 SETRTKRZFPJRGN-YUDLKVPISA-N 314.469 4.533 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C3CCC3)c1)O2 587406706 UJZNCPPVIQHYMQ-LJQANCHMSA-N 307.393 4.551 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(C)nc(C)cc2[nH]1 587952464 RLWDXRIDXIONOQ-XFJVYGCCSA-N 301.434 4.621 0 1 DJAF COc1ccc(-c2cc3c(Nc4ccccc4)nccc3[nH]2)cc1 618012741 ZIHDVOIJRACBIK-UHFFFAOYSA-N 315.376 4.982 0 1 DJAF C[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 2356468408 AHEGGHLRQDPTBJ-IXNJCSLLSA-N 318.501 4.595 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H](C(=O)O)CCO[C@@]3(C)CC[C@H]12 2356657923 YFIPORYTRCKHQY-RQQUZUBOSA-N 322.489 4.889 0 1 DJAF CCCCCC[C@@H]1[C@@H]2C=C[C@@H]3[C@H](C(=O)O)C=C[C@@H]4C[C@@H]1[C@@H]2[C@@H]43 2356713051 XEQNTXMZKIDUJA-HTZDWWGWSA-N 300.442 4.528 0 1 DJAF COc1cccc2c1ncc1c(C)cn(-c3ccc(F)cc3C)c12 24439 TZRDSHWICRUHKQ-UHFFFAOYSA-N 320.367 4.943 0 1 DJAF Cc1ccsc1[C@@H]1Nc2ccccc2C(=O)N1c1ccccc1 7884350 PNMVYDYOLSIBOA-GOSISDBHSA-N 320.417 4.828 0 1 DJAF Nc1nc2c(c3ccccc13)[C@@H](c1ccco1)Cc1ccccc1-2 28475416 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C[C@]1([C@@H]2C[C@@H]3C=C[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521268 BMIBFCHDGVUKMY-SWQHDHIYSA-N 308.421 4.502 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3OC(=O)C=C3CC[C@H]21 34285904 KCQNXASTIDSWCH-JQZTVVIASA-N 302.458 4.881 0 1 DJAF CCCCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)CCC3 39202922 OPHHHVHTXIVTGW-HXUWFJFHSA-N 313.441 4.969 0 1 DJAF COc1ccc([C@](C)(O)/C=C/[C@@H]2C(C)=CCCC2(C)C)cc1 49066585 QBKXAOFXIKDEQA-VODAHFCRSA-N 300.442 4.841 0 1 DJAF CC[C@]1(C)C[C@@H](O)C(=O)[C@]2(C)[C@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]12)C3 69481972 HETYCMLUZUQZCY-ZEBWRTRUSA-N 316.485 4.515 0 1 DJAF biogenic,in-vitro C[C@@H]1CCCCN1Cc1coc(-c2cccc3ccccc23)n1 72103519 GFTRXIBHOMDQEG-OAHLLOKOSA-N 306.409 4.869 0 1 DJAF C[C@@H]1CCc2sc(-c3nc4c(F)c(F)c(F)cc4[nH]3)cc2C1 587033191 GWOGNLLVYWAAJF-SSDOTTSWSA-N 322.355 4.834 0 1 DJAF Fc1cccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c12 587051016 UACCXRUJBMRWFJ-UHFFFAOYSA-N 311.747 4.813 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)CC(C1CCCC1)(C1CCCC1)O2 587405924 ODRDXACRUXFDCQ-UHFFFAOYSA-N 313.441 4.662 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCc1cc(F)ccc1C2 963244393 WNHLRYRWLOTPAA-KSFYIVLOSA-N 323.455 4.867 0 1 DJAF N[C@@H](c1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)cs1 61902474 NYVRBHSOVNAOKW-HNNXBMFYSA-N 318.804 4.651 0 3 DJAF C[C@H](CO)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2 14411042 HHUCTBWMRRWQII-YHBQJITHSA-N 302.458 4.518 0 1 DJAF biogenic COP(=O)(OC)[C@H](/C=C/c1ccccc1)Nc1ccccc1 34892720 JCYGETVSCSXWBM-TUQDCPSNSA-N 317.325 4.624 0 1 DJAF c1ccc(CC[C@@H]2c3ccccc3O[C@H]2CN2CCCCC2)cc1 40585333 GARPLAIHIRVBJF-IRLDBZIGSA-N 321.464 4.650 0 1 DJAF CCCCOc1ccc(-c2nc(CNCC(C)(C)C)co2)cc1 72182594 RREZMKQBKZMBIN-UHFFFAOYSA-N 316.445 4.656 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O 238770928 LAGHKRLLDKVJHS-GINSCSNVSA-N 322.489 4.647 0 1 DJAF CCC(CC)Cc1ccn2c1nc(O)c1c(Cl)cccc12 584905240 JCTQQDJVUAOWPC-UHFFFAOYSA-N 302.805 4.825 0 1 DJAF in-vitro CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C)c(F)cc3[nH]2)s1 587013781 CEHSKOILSQEOTK-JTQLQIEISA-N 319.405 4.540 0 1 DJAF Cc1ccc2c3c(cc([C@H]4OC4(C)C)nc13)-c1ccccc1C2=O 587101583 OHPVCTZNBAOULU-HXUWFJFHSA-N 315.372 4.605 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CCC)([C@H](C)CC)CC2=O 587489990 QKEQJVIITFTGIJ-BFUOFWGJSA-N 304.430 4.895 0 1 DJAF C[C@H]1CCC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)C1 299852792 XONPLHPMAURMJL-JSGCOSHPSA-N 324.453 4.744 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(C1CCCC1)CC2=O 587491297 WAIWBOLJHWYLFX-IBGZPJMESA-N 302.414 4.649 0 1 DJAF CCC/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587822018 ZGVXBIMCMMCEKB-ZOKQZOSESA-N 312.226 4.520 0 1 DJAF C[C@@](O)(c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1 653823798 BETJGBWNRRYOMR-MRXNPFEDSA-N 322.235 4.718 0 1 DJAF COc1ccc2cc(-c3cccc(Cn4ccnc4)c3)ccc2c1 28979184 FNTKNJQBXQDVSD-UHFFFAOYSA-N 314.388 4.760 0 1 DJAF Clc1ccc(/C=N/c2nnc(-c3ccc(Cl)cc3)o2)cc1 39436734 DKFFXHUGUKTEDT-GIJQJNRQSA-N 318.163 4.794 0 1 DJAF CCCCN1CCC2(CC1)O[C@@H](CCCF)c1ccccc12 45286359 PYBOXKUXTUANDS-SFHVURJKSA-N 305.437 4.599 0 1 DJAF O=C(c1ccccc1)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 100495771 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CCCCCc1ccc(-c2nnc(-c3ccccc3)n2C)cc1 29043254 KCBLNZJMENMANI-UHFFFAOYSA-N 305.425 4.882 0 1 DJAF Cc1ccccc1C(=O)N(C)[C@H](C)c1cccc2ccccc12 43059603 UENPHAHEZPFPCU-MRXNPFEDSA-N 303.405 4.981 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2cncc(Cl)c2[nH]1 586964419 ZBKDSVQBGZHGAI-JTQLQIEISA-N 303.818 4.606 0 1 DJAF Fc1cnc2[nH]c([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2c1 587051526 SYZAZCJXJCKZOU-DTWKUNHWSA-N 322.170 4.675 0 1 DJAF O=NCc1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1 587191277 XENIAYBHVNSGPX-UHFFFAOYSA-N 323.249 4.654 0 1 DJAF CCC(C)(C)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817683 DPEXOOSDGOTUSF-OTYXRUKQSA-N 314.242 4.600 0 1 DJAF CC/C(=C/c1nc2ccc([C@@H](N)N=O)cc2[nH]1)c1ccc(C)cc1 587966001 FRZJPYMLQAAOGP-QXFGJRORSA-N 320.396 4.546 0 1 DJAF CC[C]1C=CN(CC(=O)c2ccc(-c3ccccc3)cc2)C=C1 2356809449 COGCUKLHTJHZOM-UHFFFAOYSA-N 302.397 4.864 0 1 DJAF Fc1ccc([C@H]2SCc3nc4ccccc4n32)cc1Cl 12942723 XXZLFXUSJMQDQL-OAHLLOKOSA-N 304.777 4.623 0 1 DJAF CC[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1 13493486 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KCQNCMODOHACEY-OAHLLOKOSA-N 310.466 4.822 0 1 DJAF OCc1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1 587053292 BPTJLFOODYVFNM-ALCCZGGFSA-N 319.191 4.532 0 1 DJAF Cc1ccc(/C=C\c2nc3cc(Cl)c(F)cc3[nH]2)cc1F 587146748 VDHINYSMSHGCGW-PLNGDYQASA-N 304.727 4.973 0 1 DJAF COc1cc2nc(/C=C\c3ccc(F)cc3F)[nH]c2cc1Cl 587149664 PCULCYDOVFLITF-HYXAFXHYSA-N 320.726 4.674 0 1 DJAF CSc1ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2c1 587194957 DKVQIZANLCOLGN-LBPRGKRZSA-N 311.454 4.503 0 1 DJAF CSc1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2c1 587252032 QNGGSBUKOGGACV-UHFFFAOYSA-N 305.406 4.687 0 1 DJAF O=C(c1c(F)cccc1C(F)(F)F)c1coc2ccccc12 587280934 JCQTUGHCSYKHQX-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF Cc1c(-c2cc(C(=O)O)ccc2F)[nH]c2c(C)cc(Cl)cc12 587624646 OIOAHOOLOKYMRX-UHFFFAOYSA-N 317.747 4.942 0 1 DJAF COc1ccccc1-c1ccc(-c2ccc3c(c2)COC3=O)s1 653705275 AKZQICOFXKTAFL-UHFFFAOYSA-N 322.385 4.761 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 2356863139 VDTYGZQTXPZLNA-VUBSUSDNSA-N 320.473 4.569 0 1 DJAF CCCCc1c2c(c(C)c3c1C(=O)OC3)Oc1ccccc1O2 1656942 ZTNQKZGZTJFNGV-UHFFFAOYSA-N 310.349 4.906 0 1 DJAF Cc1cc(C)c(Nc2nc3ccccc3n3cncc23)c(C)c1 13441486 AKQBMOPZVFVZQA-UHFFFAOYSA-N 302.381 4.551 0 1 DJAF CCCC[C@@H]1c2ccccc2Sc2ccc(C(=O)NC)cc21 13606095 YCPPDAJKVWTKFC-CQSZACIVSA-N 311.450 4.833 0 1 DJAF Cc1ccccc1-c1cc2ccccc2nc1SCCN(C)C 26376394 SSZKDLFEEQUNJV-UHFFFAOYSA-N 322.477 4.864 0 1 DJAF CCC[C@H](C)NC(=O)/C=C/c1ccccc1-c1cccc(OC)c1 45211422 ZFBIOBGMVFHHNV-VUSFMPOISA-N 323.436 4.680 0 1 DJAF O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccccc1 45285442 KDCMHGOCDYEERH-UHFFFAOYSA-N 308.768 4.654 0 1 DJAF CN[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1 66102395 KDERKEZKMQCRPQ-ZFWWWQNUSA-N 306.236 4.660 0 1 DJAF Cc1ccc(-c2nc3c(Nc4ccccc4)nccc3[nH]2)cc1 74386266 NQBPPYHBHZOCQW-UHFFFAOYSA-N 300.365 4.677 0 1 DJAF CCC1=C(c2ccccc2)CCN(C)[C@H]1Cc1ccc(O)cc1 169320229 MPTXUGPXPXORMI-NRFANRHFSA-N 307.437 4.503 0 1 DJAF C[C@@H](Cc1ccccc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526817 SZIZVFWMYQNXGD-BTYIYWSLSA-N 320.432 4.778 0 1 DJAF FC(F)(F)c1ccc(-c2cncnc2-c2cccs2)cc1 653909291 ZXXCAZFLYAXYEF-UHFFFAOYSA-N 306.312 4.891 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)([C@H]2CC2(Cl)Cl)N1 962958713 UUFOTEOTHYJHNK-HQQWDMGQSA-N 323.267 4.501 0 1 DJAF Cc1ccc(Cl)cc1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963096415 DNMZCNAOJAEPEJ-QFBILLFUSA-N 315.819 4.897 0 1 DJAF CCN(CCCc1ccccc1)[C@H]1CCc2ccsc2CC1 1911583995 RBALHJMWHWPFDQ-IBGZPJMESA-N 313.510 4.950 0 1 DJAF C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 2356514727 LPIHDSBQLYQECR-BOQPXBONSA-N 316.485 4.938 0 1 DJAF Clc1cccc(-c2nc3cccc4c3n2Cc2ncccc2-4)c1 13222703 XWXOIHSCXQYHOV-UHFFFAOYSA-N 317.779 4.780 0 1 DJAF CS(=O)(=O)c1ccc(-c2ccccc2C2CCCCC2)cc1 28008178 BHVXETHPFFMEKT-UHFFFAOYSA-N 314.450 4.805 0 1 DJAF CCc1[nH]c(=S)n(Nc2cccc(C)c2)c1-c1ccccc1 33493431 PSLHUMJNSATPLC-UHFFFAOYSA-N 309.438 4.959 0 1 DJAF CCN(CC)c1cc(Oc2ccc(-c3ccccc3)cc2)ncn1 34020002 FIGIUXARLBODQM-UHFFFAOYSA-N 319.408 4.782 0 1 DJAF O=C(CCC(c1ccccc1)c1ccccc1)Nc1cccnc1 43070469 CEQRPUYSSDGEML-UHFFFAOYSA-N 316.404 4.632 0 1 DJAF in-vivo CN[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1 66252249 KDERKEZKMQCRPQ-UKRRQHHQSA-N 306.236 4.660 0 1 DJAF COc1ccc(Cl)cc1C(=S)Nc1ccc(Cl)cc1 84741626 ZNZWFSOIQYPHMF-UHFFFAOYSA-N 312.221 4.790 0 1 DJAF CCCC1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)CCC1 586877679 KCMFEENFRTXAER-UHFFFAOYSA-N 300.299 4.943 0 1 DJAF Cc1cc2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc2c(C)n1 587052454 ARPOIUWYMWFQDL-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2ccc(F)c(F)c2[nH]1 587067619 HMAARPLOQNORIJ-SECBINFHSA-N 322.742 4.943 0 1 DJAF CCC(=O)c1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099610 OSAGQDNSBVJUBQ-UHFFFAOYSA-N 315.372 4.656 0 1 DJAF C[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587500223 AHIZJHCUZPPNJQ-FQEVSTJZSA-N 310.368 4.585 0 1 DJAF COc1c(-c2ccc(F)c(F)c2)[nH]c2cc(Cl)c(F)cc12 587629270 HRCMQISXKZPRKJ-UHFFFAOYSA-N 311.690 4.914 0 1 DJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CC(C)(C)C)N1 587820676 PYSKJBFIWFACMG-LKFCYVNXSA-N 314.242 4.600 0 1 DJAF CCC[C@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(C)C 587954729 DRFVXDHLMZJMSH-ZETCQYMHSA-N 320.746 4.516 0 1 DJAF CCC[C@@H](C)C[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961614264 JWRMNUOBONISTJ-MLGOLLRUSA-N 322.290 4.995 0 1 DJAF Cc1c[nH]c(C)c1[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962669241 OZNCYIAFXNVFSY-QFIPXVFZSA-N 316.448 4.708 0 1 DJAF CC1(C)Cc2ccccc2[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963107160 KKHGIFKAUMGUEQ-JTSKRJEESA-N 321.439 4.672 0 1 DJAF C[C@@H]1C[C@]2(NCCc3cccc(Cl)c32)c2ccsc2S1 963389895 DGOCJIMKSSWHBA-HWPZZCPQSA-N 321.898 4.675 0 1 DJAF FC(F)(F)c1ccc(-c2cccc3c2[C@H]2C[C@H]3CCN2)cc1 102255590 PAJBEXDVWULISM-MLGOLLRUSA-N 303.327 4.894 0 3 DJAF CN(C)C[C@@H]1CCCc2c1c1ccccc1n2Cc1ccccc1 28087735 IECAIIIDXWJGQU-SFHVURJKSA-N 318.464 4.671 0 1 DJAF CN1CCC(c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)CC1 28474344 DCRCXCXBSBKTRN-UHFFFAOYSA-N 317.436 4.553 0 1 DJAF C[C@@H](CCCCCCCCCCC(=O)O)CCCC(=O)O 38789205 HBCNXZPHAHVHRK-HNNXBMFYSA-N 300.439 4.863 0 1 DJAF CC(C)=CCOc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 71295851 KCWUGSREJIFUAK-UHFFFAOYSA-N 322.360 4.511 0 1 DJAF c1ccc2c(-c3ncnc4sc5c(c34)CCCC5)c[nH]c2c1 96909554 XDNXJHMAMLUXCQ-UHFFFAOYSA-N 305.406 4.718 0 1 DJAF CC[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 100827388 OEPZGYKIBZAXIN-DTWKUNHWSA-N 311.303 4.510 0 1 DJAF Clc1ccc(CCc2nc3ncc(-c4ccco4)cc3[nH]2)cc1 140253686 ANWSKXWJBGCBRU-UHFFFAOYSA-N 323.783 4.657 0 1 DJAF C/C(=C/C(=O)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 149105861 IYXKFHZDYXAAFO-BOYXJDEGSA-N 322.489 4.791 0 1 DJAF COc1ccc(NC[C@@H]2CCc3ccc4ccccc4c3O2)cc1 169333232 QBMKFRSEAYSQHO-IBGZPJMESA-N 319.404 4.654 0 1 DJAF CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C)[C@@H]1COC(=O)c1ccco1 299873634 ACKMFAJLWKKSKH-HZMVEIRTSA-N 302.414 4.867 0 1 DJAF Fc1cc(Cl)cc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081059 QOVMKPXUWCGWAS-CYBMUJFWSA-N 323.154 4.685 0 1 DJAF COc1ccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587097738 JZCDKPMRPBAFPO-SNVBAGLBSA-N 320.314 4.742 0 1 DJAF C[C@H]1Cc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527400 UZZKPTYJHGPEFS-FPTDNZKUSA-N 318.416 4.618 0 1 DJAF CCCCC=CC=CC=CCCCCC(=O)CCC(=O)OC 2356760643 BGHALTBJTYRCGM-UHFFFAOYSA-N 306.446 4.928 0 1 DJAF COc1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cn1 12474242 CLQQAUIRMBSYEU-UHFFFAOYSA-N 318.332 4.672 0 3 DJAF Fc1ccc(COCC2CCN(CC3CCCCC3)CC2)cc1 14960 MCUMVFJXBCETBP-UHFFFAOYSA-N 319.464 4.635 0 1 DJAF Cc1nc(NCCC2=CCCCC2)c2c3c(sc2n1)CCC3 3680502 GSWUUNSSVXBMEW-UHFFFAOYSA-N 313.470 4.791 0 1 DJAF O=C(O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1 13727285 PREDFJJTVISLLW-UHFFFAOYSA-N 321.376 4.806 0 1 DJAF CC1=C(c2ccccc2)N2C(=N[C@H]3c4ccccc4CC[C@@H]32)S1 49589860 YPRUIGBGUYVZBV-ROUUACIJSA-N 318.445 4.850 0 1 DJAF Fc1ccc(C2=NO[C@@H]3CCCCCC[C@H]23)c(C(F)(F)F)c1 95580644 LFKWVDHNWBUTDZ-GXTWGEPZSA-N 315.310 4.918 0 1 DJAF C/C1=C/C[C@@H](C2=CC[C@H](C(C)(C)O)OC2)CC/C(C)=C\CC1 169356945 QYYYSRKHZDULBG-HFXNYKNVSA-N 304.474 4.946 0 1 DJAF COc1ccccc1-c1ccc(-c2nc3ccccc3[nH]2)cc1 198586830 JGFPLOBBHDUZKA-UHFFFAOYSA-N 300.361 4.906 0 1 DJAF Cc1c(Br)ccc2nc(/C=C/c3ccsc3)[nH]c12 587024786 CNMLLAURPTZZBG-GORDUTHDSA-N 319.227 4.866 0 1 DJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cccc(Cl)c2[nH]1 587151081 PVTWOLHCWBPFJS-QMMMGPOBSA-N 308.715 4.635 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1c(C)cc(O)cc1C 963233497 UNBOKQFRUWGEDN-HRAATJIYSA-N 309.453 4.755 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H](CO)CCO[C@@]3(C)CC[C@H]12 2356406196 POZZIGTZOIZXKN-VROUVPMXSA-N 308.506 4.797 0 1 DJAF C[C@H]1CC[C@@H]2[C@H](C)CCC[C@H]2[C@]12C[C@@H](c1ccoc1)OC2=O 2356711935 GVJZRYNZGSNNGD-PXOWMWIPSA-N 302.414 4.736 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3COC(=O)[C@@H]3CC[C@H]21 14714329 WCUOOFAOAONCLX-JGCABRRYSA-N 304.474 4.818 0 1 DJAF CCCCn1c2c(c3ccc(O)cc31)CCc1cc(O)ccc1-2 27216593 YCONQBPBGPEEPE-UHFFFAOYSA-N 307.393 4.618 0 1 DJAF CCc1ccc2c3c(ccc2c1)OC(=O)C[C@@H]3c1ccccc1 29151305 HVDKRRUAHWTDDN-GOSISDBHSA-N 302.373 4.843 0 1 DJAF CSc1nc(NCCCCc2ccccc2)c2ccccc2n1 82154802 WUSXXWLCPZUWDY-UHFFFAOYSA-N 323.465 4.787 0 1 DJAF Cc1ccc2[nH]c(C(=O)O)c(Sc3ccc(Cl)cc3)c2c1 95583432 RIXCNFDQJIUAHU-UHFFFAOYSA-N 317.797 4.979 0 1 DJAF CCCC(Br)(CCC)c1nc2ccc(F)cc2[nH]1 586971224 PGAQWBIZTHSLFA-UHFFFAOYSA-N 313.214 4.892 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc4ncccc4c3[nH]2)c1F 587150346 CMYHSMYOIJNKRP-STQMWFEESA-N 321.330 4.660 0 1 DJAF CCCc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)o1 587475819 AQHSTQYCZZQDDN-SFHVURJKSA-N 314.381 4.597 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)([C@@H]2CC2(Cl)Cl)N1 962958716 UUFOTEOTHYJHNK-OOVXXXAESA-N 323.267 4.501 0 1 DJAF CN1C[C@H](c2ccc(-c3ccccc3)cc2)O[C@H]2CCCC[C@@H]21 1857575780 FUBUNIOLVKUXOG-PCCBWWKXSA-N 307.437 4.668 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCC[C@@H](C(=O)O)CC[C@@H]12 2356657921 YFIPORYTRCKHQY-AFJOWOCMSA-N 322.489 4.889 0 1 DJAF CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12 15935068 CQRWZLUKOOUZNU-UHFFFAOYSA-N 311.347 4.901 0 3 DJAF CC(C)Cc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O 13536008 CJJJMECLBKDFNH-UHFFFAOYSA-N 308.356 4.738 0 1 DJAF Cc1sc(N)c(C(=O)c2ccc(Cl)c3ccccc23)c1C 27897890 SIOLCXMZBTYKRV-UHFFFAOYSA-N 315.825 4.985 0 1 DJAF CCN(CC)C(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC 29317590 SIFRNIKXOQTMAC-NDUPOWLZSA-N 323.521 4.979 0 1 DJAF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(N)=O 29558525 AYEYCUZNUZTKCK-CABOLEKPSA-N 319.489 4.588 0 1 DJAF CN(c1cccnc1)c1cc(O)cc(-c2cccc3[nH]ccc23)c1 34602321 QQLSVDSJJOVPFA-UHFFFAOYSA-N 315.376 4.703 0 1 DJAF O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCCc2ccccc21 69830053 GSPRYDOVENODIC-UHFFFAOYSA-N 321.351 4.679 0 1 DJAF CCCCC[C@@H](C)NCc1nc(-c2cccc(OC)c2)oc1C 72182167 GGHFLJOIDJSOID-CQSZACIVSA-N 316.445 4.717 0 1 DJAF Fc1ccc(C2=NO[C@@H]3CCCCCC[C@@H]23)c(C(F)(F)F)c1 95580646 LFKWVDHNWBUTDZ-TZMCWYRMSA-N 315.310 4.918 0 1 DJAF C[C@H](CC(=O)O)CC(=O)c1ccc2sc3ccccc3c2c1 169321010 PEMQXYUJEQLZMT-NSHDSACASA-N 312.390 4.738 0 1 DJAF Cc1nn(C)c2nc3ccccc3c(SCc3ccccc3)c12 169340351 HKYRMQUGTBEWFJ-UHFFFAOYSA-N 319.433 4.722 0 1 DJAF CC/C=C/C/C=C\C/C=C/C[C@H](O)/C=C/C=C/CCCC(=O)O 230121888 OXOPDAZWPWFJEW-AOXOPNOFSA-N 318.457 4.964 0 1 DJAF in-man c1ccc2c(c1)CC[C@@]21C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 586889950 OFAMYVNPSUYPLQ-PGRDOPGGSA-N 314.432 4.813 0 1 DJAF Cc1cc(Br)cc2nc(C3(F)CCCCC3)[nH]c12 587131545 MYTRZYUHPUVIEK-UHFFFAOYSA-N 311.198 4.763 0 1 DJAF Fc1cc(Cl)cc2nc(COC/C=C\c3ccccc3)[nH]c12 587780859 KPJKLEBTWJBSOU-DAXSKMNVSA-N 316.763 4.585 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2cccc(Cl)c2[nH]1 587934718 NGPXOUSFBFKDPR-UHFFFAOYSA-N 324.811 4.797 0 1 DJAF CC1=CCC[C@H]2[C@@](C)(CCC3=CCOC3)[C@H](C)CC[C@]12C(=O)O 2356391972 KEKQJFWKKYNFAE-UDDICAGYSA-N 318.457 4.587 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H](O)[C@@H]1C(C)C 2356629050 PKQHNSVYCSSAAW-QRVBRYPASA-N 320.473 4.574 0 1 DJAF C/C1=C/CC/C(C)=C/[C@H](O)C[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 13384761 RIVKDDXPCFBMOV-PQTRIGMWSA-N 306.490 4.783 0 1 DJAF CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC 29131181 CXEJJNIHIKGTCH-VBONDNGNSA-N 317.473 4.736 0 1 DJAF COc1ccc([C@H](OC)c2ccc(N(C)C)c3ccccc23)cc1 40954295 MKZJAGRWJLISRA-NRFANRHFSA-N 321.420 4.650 0 1 DJAF CCN(CC)CCC[C@@H](C)Nc1ccnc2[nH]c3ccccc3c12 45187337 OAYKFQRJPMRRHX-OAHLLOKOSA-N 324.472 4.639 0 1 DJAF O=C1N/C(=C\c2ccccc2)C(c2ccccc2)=C1c1ccccc1 45354169 SDTDRLIUEGETIQ-SILNSSARSA-N 323.395 4.768 0 1 DJAF N=C(N)c1ccc2cc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1 71340622 YCBDYISNIUZUCT-UHFFFAOYSA-N 311.388 4.786 0 1 DJAF C[C@@H]1CCCC[C@@H]1NCc1coc(-c2ccccc2Cl)n1 72183520 MNVVWCSXVDCFMZ-WBMJQRKESA-N 304.821 4.663 0 1 DJAF Cc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2)cc1 96929347 PBTFONCCLNHDNF-UHFFFAOYSA-N 323.417 4.663 0 1 DJAF CCOC(=O)[C@@H](C)c1ccc2c(c1)C(=O)C[C@@H]2C1CCCCC1 169321514 QIMXCJFLQAXXGH-SUMWQHHRSA-N 314.425 4.604 0 1 DJAF CC(C)=CCc1cc(O)cc(CC=C(C)C)c1/C=C/C(=O)O 238778689 QNSRZGLDNYHDKG-MDZDMXLPSA-N 300.398 4.507 0 1 DJAF Cc1cc(F)c2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2c1 587073178 GASXJVLCDHZNOL-UHFFFAOYSA-N 314.791 4.938 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(C)C)(c1ccccc1)O2 587402757 HKIBMMMATIPUHP-NRFANRHFSA-N 323.436 4.874 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1oc3ccccc3c1C)O2 587415010 XOLUNAXSRJFYTB-FQEVSTJZSA-N 321.376 4.512 0 1 DJAF CC[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587529587 AFELRSCZZJSNHW-IBGZPJMESA-N 312.434 4.898 0 1 DJAF O=C(c1ccccc1)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633759 LDKUMJYOOVUYPP-UHFFFAOYSA-N 307.246 4.557 0 1 DJAF COc1cc(OC)cc(-c2nc(-c3ccc(F)cc3)cs2)c1 587922958 KFBHOZFMCVSDTL-UHFFFAOYSA-N 315.369 4.633 0 1 DJAF c1ccc(-c2c3c(nc4cccnc24)-c2ccccc2OC3)cc1 1857563807 XKTCOYRIOMEDBY-UHFFFAOYSA-N 310.356 4.856 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2C[C@@H](CCC(C)=CCC1)[C@H](C)C(=O)O2 1857596707 AAZGRQTWBUHIFO-DMUMMCEESA-N 320.473 4.552 0 1 DJAF CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]32)C1 2356309281 SPKGPDRGORWGNP-WRYGONFVSA-N 318.501 4.739 0 1 DJAF C[C@@H](C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(F)c1 13672459 PGOBYHDWDSAXMB-MRVPVSSYSA-N 313.155 4.988 0 1 DJAF CCCCN[C@@H](CCC)C(=O)c1ccc(Cl)c(Cl)c1 13682211 HYMIOQDNASQILW-AWEZNQCLSA-N 302.245 4.735 0 1 DJAF CCc1cccc(N(C)C(=N)N(C)c2cccc3ccccc23)c1 13733851 QBAIHBUBFGCZAJ-UHFFFAOYSA-N 317.436 4.910 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]1CCC)CC2=O 587484438 RZOTZWYROAOYHC-ORAYPTAESA-N 302.414 4.649 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(-c3cccc(N)c3)c(CC(=O)O)c2c1 587644021 ZARBTJRACRFENJ-LBPRGKRZSA-N 322.408 4.558 0 1 DJAF Fc1cc(F)c(-n2nc3cc2Oc2ccc(F)cc2-3)c(Cl)c1 587874181 ROOMYNJTDFXLJJ-UHFFFAOYSA-N 322.673 4.716 0 1 DJAF CC(C)=C[C@H]1C=C(C)[C@@H](C)[C@@H](C)[C@H]1COC(=O)c1ccco1 4008359 ACKMFAJLWKKSKH-WCXIOVBPSA-N 302.414 4.867 0 1 DJAF CC(=O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)OC(C)=O 4031232 XHETYBHZFONUCC-OGWHTMIXSA-N 308.462 4.530 0 1 DJAF Cc1nc2ccccc2c2oc(C(=O)N[C@@H]3CCCC[C@@H]3C)cc12 4902697 DPTGIFFEZWRUOM-BLLLJJGKSA-N 322.408 4.598 0 1 DJAF Cc1ccccc1-c1nc(CN(C)[C@@H](C)c2ccccc2)co1 72101568 GREXCWCKXQQCNX-INIZCTEOSA-N 306.409 4.843 0 1 DJAF O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)Oc1cccc(-c2ccccc2)c1 101215950 GZARBEQLLMRGFG-LSBZLQRGSA-N 307.393 4.631 0 1 DJAF C[C@H](c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CNCC3 143463407 XZWMHXRPBLZTMG-GFCCVEGCSA-N 311.812 4.884 0 1 DJAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2c2cc(C(C)C)no2)N3C)cc1 202979213 NNUGMIGHMIYPID-REHHDOPLSA-N 324.468 4.840 0 1 DJAF CC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 238738656 QBPIYFGMPLYNKM-GQSMEJGBSA-N 320.473 4.569 0 1 DJAF CC1=CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@H](C)CCO 238757152 PGWAWNXIWSYNAG-FXTJJVCJSA-N 308.506 4.555 0 1 DJAF O=C(c1cnc(Nc2ccccc2)s1)c1ccccc1Cl 473129119 GEKFGZAQUSKHQW-UHFFFAOYSA-N 314.797 4.771 0 1 DJAF FC(F)(F)Oc1cccc2nc(-c3ccoc3C3CC3)[nH]c12 586901003 HLADKRBOYKGZNO-UHFFFAOYSA-N 308.259 4.599 0 1 DJAF C[C@H]1C[C@@H](C)CN([C@@H]2CCCc3c2nc2cccc4c2c3CC4)C1 587212051 KMJBGWNPGSAIHB-QEEYODRMSA-N 320.480 4.689 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](CC1=CCCCC1)CC2=O 587487116 ZGUQJKYOXNXKNF-AWEZNQCLSA-N 300.398 4.569 0 1 DJAF Fc1c(F)c(F)c2[nH]c(CC3CCCCCC3)nc2c1F 587960870 NPSYKQSUMAGUMX-UHFFFAOYSA-N 300.299 4.632 0 1 DJAF c1ccc(-c2ccc3c(c2)CCN[C@]32CCc3sccc32)cc1 962667777 MWFTVWAFDBURAD-OAQYLSRUSA-N 317.457 4.751 0 1 DJAF CCCC1(CCC)c2cccc(F)c2CCN1[C@H]1CCSC1 962720428 UDJLGCMYTDRMJZ-HNNXBMFYSA-N 321.505 4.985 0 1 DJAF Cc1ccc2nc(-c3cccs3)c(Cc3ccccc3)n2c1 1772653858 DQIYGNLARNIQAV-UHFFFAOYSA-N 304.418 4.962 0 1 DJAF Oc1cccc(-c2ccc(-c3cc(F)c(O)c(F)c3)s2)c1 45299871 VDNOCQOUUNKMNP-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF Fc1ccc(C(CCCN2CCCC2)c2ccc(F)cc2)cc1 66080242 BSTMSNFGLPFRII-UHFFFAOYSA-N 315.407 4.973 0 1 DJAF CC(C)COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143346918 BNMNYKBGTZBAGW-QGZVFWFLSA-N 322.326 4.500 0 1 DJAF Fc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1F 587027298 AUGUFHIRKCQYTI-UHFFFAOYSA-N 313.332 4.632 0 1 DJAF Cc1ccc2c3c(c4c(nc13)C[C@@H](C)CC4)-c1ccccc1C2=O 587101996 YGVZBYTUJUDCFR-LBPRGKRZSA-N 313.400 4.879 0 1 DJAF Cc1cc(Cl)cc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c12 587148897 BKUUVWUFVKLTKH-VIFPVBQESA-N 322.742 4.943 0 1 DJAF Cc1ccc2c(ccc3nc([C@H]4C[C@H]4c4cccc(F)c4)[nH]c32)n1 587161177 LEABEZGLWHGNTA-HOTGVXAUSA-N 317.367 4.830 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](CCC1CCCC1)CC2=O 587487465 ZWWLYFJYGWLTGR-CQSZACIVSA-N 302.414 4.649 0 1 DJAF Fc1ccc(-c2csc(COc3ccc(F)cc3F)n2)cc1 587922791 WHCXSNGGSYEUJP-UHFFFAOYSA-N 321.323 4.806 0 1 DJAF COc1ccc(Cl)c2ccc(Nc3cc(Cl)ccn3)nc12 653735710 ZTFZDQQTFUIQSK-UHFFFAOYSA-N 320.179 4.689 0 1 DJAF CC1=C2C(=O)OC[C@]2(C)[C@@H]2C[C@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C 2356808139 YMLJOCZBFICBMJ-CHGCTZGBSA-N 302.458 4.738 0 1 DJAF COc1ccccc1[C@H]1CC(=O)Oc2c(C(C)C)ccc(C)c21 13814594 XITJZZGXULTTNZ-MRXNPFEDSA-N 310.393 4.568 0 3 DJAF COc1ccc(/C(C)=C2\CCCN(Cc3ccccc3)C2)cc1 1860423 GOXMOSKPFUTGCF-LVZFUZTISA-N 307.437 4.765 0 1 DJAF FC(CNCc1cccc(C(F)(F)F)c1)=C1CCCCC1 13611597 KAMPFKTYMJXRMN-UHFFFAOYSA-N 301.327 4.983 0 1 DJAF Cn1ccc2cc([C@H](c3ccc(Cl)cc3)n3ccnc3)ccc21 28569886 VNFPRMIGPHPSDX-IBGZPJMESA-N 321.811 4.666 0 1 DJAF Cc1cccc(Nc2nc(-c3cnn4ccccc34)cs2)c1 72112945 DARBRPIRTZKSJF-UHFFFAOYSA-N 306.394 4.510 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2ccc(OCC)cc2)n1 72185748 NEPGJTULIZNBTR-HNNXBMFYSA-N 316.445 4.799 0 1 DJAF CC(C)C[C@@H](C)c1sccc1NC(=O)c1nccnc1Cl 103200430 MZYAIFYPROQBMD-SNVBAGLBSA-N 323.849 4.593 0 1 DJAF OCc1ccccc1-c1cccc(-c2nc3ccc(F)cc3[nH]2)c1 586895057 MZUYORHVQFRVSA-UHFFFAOYSA-N 318.351 4.528 0 1 DJAF CC(C)(C)c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1 587109051 RECXHRJTJMZFRQ-UHFFFAOYSA-N 319.330 4.941 0 1 DJAF CSc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587152349 MALVBKZRJZYVCW-RYUDHWBXSA-N 316.376 4.834 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C3CCC3)cc1)O2 587406886 WZOXFNVPGAETSN-IBGZPJMESA-N 307.393 4.551 0 1 DJAF O=C(O)c1[nH]c2ccc(F)c(Cl)c2c1-c1ccc(Cl)cc1 587628860 SGMBZGVCCMMEPQ-UHFFFAOYSA-N 324.138 4.979 0 1 DJAF FC(F)(F)c1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1Cl 587967254 LPVFJAQLSJIRLX-DJLDLDEBSA-N 312.722 4.915 0 1 DJAF Cc1ccc2cc([C@]3(C)NCCc4c3sc(C)c4C)oc2c1 963032981 WBMDZTZCERBTRW-IBGZPJMESA-N 311.450 4.829 0 1 DJAF CC(C)c1cc(O)c2c(c1O)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 13480919 LMFYRQDVRPKEPM-FOIQADDNSA-N 316.441 4.892 0 1 DJAF biogenic Cc1cccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c12 587052534 DXCUKIBZHWQRSQ-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF Fc1ccc(S)cc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587141008 MKPASUSUPKNCPD-UHFFFAOYSA-N 313.184 4.965 0 1 DJAF CC/C=C\CCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405596 MIYLHRIQPYWDNC-FOSCPCJNSA-N 301.430 4.828 0 1 DJAF Cc1coc(C)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531488 GQAMLNXGOFNUPA-HXUWFJFHSA-N 310.393 4.656 0 1 DJAF CCN(C(=O)c1c(C)[nH]c2cc(F)ccc12)c1ccccc1C 587634707 BVDAIJZSUJBVPU-UHFFFAOYSA-N 310.372 4.591 0 1 DJAF CCCN1[C@H](c2cc(Cl)ncc2F)c2ccccc2C[C@H]1C 963233331 TTXDYWAPQGIQLO-XIKOKIGWSA-N 318.823 4.620 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(CO)[C@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 2356476469 JPYCZNZJJGAYJR-UMGGQSCQSA-N 320.473 4.569 0 1 DJAF CC1=CC[C@@H]2[C@H](C=C(C(C)C)CC1)[C@@](C)(O)CCC[C@@]2(C)O 2356627874 YZJPYTOQBAVAMU-WCIQWLHISA-N 306.490 4.617 0 1 DJAF COc1ccc(C(=O)CCc2ccccc2)c(O)c1CC=C(C)C 2356725607 QVBOIMRVPQXXSV-UHFFFAOYSA-N 324.420 4.725 0 1 DJAF COC(=O)c1cc(OC)c2[nH]c3ccccc3c2c1CC=C(C)C 13399192 YTUBOXOSIHCYQX-UHFFFAOYSA-N 323.392 4.625 0 1 DJAF biogenic CC(C)c1cc2c(cc1O)C=C1[C@@H](O)CCC(C)(C)[C@@H]1CC2 14515158 KMWSMLWAQRRZOQ-MSOLQXFVSA-N 300.442 4.642 0 1 DJAF biogenic Cc1ccccc1CNc1c2c(nc3ccccc13)CCC[C@H]2O 14946506 ASZXFMFROJTYBD-LJQANCHMSA-N 318.420 4.525 0 1 DJAF CN(C)CCS[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 25971336 ABKAVWDGZAAPCT-QGZVFWFLSA-N 319.857 4.830 0 1 DJAF C=COC(=O)O[C@H](C)COc1ccc(Oc2ccccc2)cc1 26380687 VSWDVILFXOTJIG-CQSZACIVSA-N 314.337 4.543 0 1 DJAF COc1ccc([C@H]2[C@@H](c3ccc(C)cc3)C[C@H]3CC[C@@H]2N3C)cc1 28638001 ZCJYSKHDYKCJTO-YJMBLLCNSA-N 321.464 4.738 0 1 DJAF Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(F)cc3)c2)c1 64514063 XJXXETPSJSPVGG-UHFFFAOYSA-N 320.367 4.757 0 1 DJAF CCc1ccc(NC(=O)Nc2ccnc3c(F)cccc23)cc1 71335212 DSEULHIITZNLGT-UHFFFAOYSA-N 309.344 4.580 0 1 DJAF Cc1ccc([C@@H](C)NCc2coc(-c3ccccc3C)n2)cc1 72181157 ZRKQRLYJACRANC-MRXNPFEDSA-N 306.409 4.809 0 1 DJAF CN(C)[C@H]1CCc2c(cccc2-c2cccc(C(F)(F)F)c2)C1 141325457 WIVVPFJPUGMXGZ-INIZCTEOSA-N 319.370 4.791 0 1 DJAF Oc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(Cl)c1 587054151 LOBRNSNZCBKLLW-UHFFFAOYSA-N 313.571 4.896 0 1 DJAF CC(=O)c1ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2c1 587086083 RKPKAMWWDCGWRV-UHFFFAOYSA-N 321.767 4.634 0 1 DJAF Cc1ccc(CCc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1N 587250804 PTJMATWDOLVFOM-UHFFFAOYSA-N 320.223 4.546 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1 587250944 UCQNZZQKZCZPPF-UHFFFAOYSA-N 321.330 4.757 0 1 DJAF Cc1ccc2c(ccc3nc(-c4ccc5ccccc5c4N)[nH]c32)n1 587253473 KLLPRTTWZAXISR-UHFFFAOYSA-N 324.387 4.822 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](CC(C)C)C1)O2 587409517 WHCPLKLKXRQREU-KUHUBIRLSA-N 301.430 4.518 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(C)c1C)CC2=O 587489709 PNRAEZQPBKGVJN-NRFANRHFSA-N 324.420 4.842 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(C)cc(C)c2[nH]1 587932773 ZJFYXZAGSXUWEH-MGPUTAFESA-N 306.409 4.634 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2cccc(F)c2)N1 962950741 SPQJJSFHVVRNAD-IIBYNOLFSA-N 322.427 4.689 0 1 DJAF Cc1cc2c(cc1OCc1ccccc1)[nH]c1c(O)cccc12 1772606565 PUFFYMWCKMEREB-UHFFFAOYSA-N 303.361 4.914 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC[C@@](C)(O)C=C[C@@H](C(C)C)CC1 2356582819 YAVOSCLYGFQIKY-XUVXKRRUSA-N 306.490 4.783 0 1 DJAF c1ccc(-c2cnc(Nc3ccc(-c4cnco4)cc3)o2)cc1 13490389 BCBLELQUTNNMQM-UHFFFAOYSA-N 303.321 4.740 0 1 DJAF C[C@@H]1C[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC[C@H]2CC1=O 40423927 FWMKSCQGQQECLA-DMQAFBRRSA-N 316.485 4.515 0 1 DJAF O=C(O)CC1(c2cccc(Cl)c2)C2CC3CC(C2)CC1C3 73139032 PEKLYQGZHGLVOB-UHFFFAOYSA-N 304.817 4.509 0 1 DJAF O=C(O)CCCCCCC[C@H]1C[C@@H]2[C@@H]1[C@@H]1[C@H]3[C@H]([C@H]4CC[C@H]43)[C@@H]21 231930429 ZKKJRZDMLYQUNK-LLBJAZSLSA-N 302.458 4.586 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C=C2 238743557 UEGVPAMXTLMAFY-WSTZPKSXSA-N 300.442 4.597 0 1 DJAF Cc1c(F)ccc2nc(-c3ncsc3-c3ccccc3)[nH]c12 587027415 DZRPZQBMJFEWEZ-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](C1CC1)CC3 587206312 CLMCKGIDQJEZKC-CYBMUJFWSA-N 311.384 4.886 0 1 DJAF Cc1cc2nc(-c3ccc4ccccc4c3N)[nH]c2cc1Cl 587254123 MDJAACFBBGRDFV-UHFFFAOYSA-N 307.784 4.927 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](C(C)C)CC1)O2 587402836 AIYSDMSTEPSYTI-AUUYWEPGSA-N 301.430 4.518 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)C1CCCCC1)O2 587402917 IZKRXZFMQCSLOY-YJYMSZOUSA-N 301.430 4.518 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)N(C)c1ccccc1 587631227 YCLBTQRUKJUSLD-UHFFFAOYSA-N 316.763 4.545 0 1 DJAF Cc1c(-c2cccc(Cl)c2F)[nH]c2c(C(=O)O)cccc12 587637439 IZGXOHJWHOVAJE-UHFFFAOYSA-N 303.720 4.634 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2cc(C(=O)O)c(F)cc2[nH]1 587967115 HGBRCNMHUXBITB-XFFZJAGNSA-N 302.349 4.550 0 1 DJAF Cc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963096411 DNMZCNAOJAEPEJ-LPHOPBHVSA-N 315.819 4.897 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1C1(CCOC)CCC1 963239038 IVSFDUBLJWQDNA-QFBILLFUSA-N 301.474 4.591 0 1 DJAF CCCCCC=CC=C[C@@H](O)CCCCC=CCC(=O)OC 2356610383 IZBZUBCXSHLOAF-GOSISDBHSA-N 308.462 4.720 0 1 DJAF Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1Cl 89469959 WDVBUDQGXBFWKL-UHFFFAOYSA-N 314.751 4.756 0 1 DJAF COc1ccc(Cc2nc3cccc(C(C)(C)C)c3[nH]2)c(F)c1 587149067 OWCPBIMRURXIGQ-UHFFFAOYSA-N 312.388 4.599 0 1 DJAF Cc1cc2nc(/C=C\c3ccc(F)cc3F)[nH]c2cc1Cl 587150336 SHQRUKCJBQUUDL-HYXAFXHYSA-N 304.727 4.973 0 1 DJAF Cc1ccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2c1 587166477 STQRSVIEJIAYIQ-UHFFFAOYSA-N 319.383 4.991 0 1 DJAF Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587503186 FQKVKSNCOUMHOX-NRFANRHFSA-N 324.395 4.894 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@@H](O)C[C@@H]21 2356487944 SDNCUWYLZFLTRE-SUPRNMTFSA-N 320.473 4.567 0 1 DJAF Cc1nc(Nc2cc(F)ccc2C)c2c3c(sc2n1)CCC3 753808 PENYKLAFWNMREZ-UHFFFAOYSA-N 313.401 4.680 0 1 DJAF Cn1c(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccccc21 28648582 IRDTWSKJRNUAPG-DHZHZOJOSA-N 302.299 4.763 0 1 DJAF CCC[C@H](c1ccccc1)N1CCC(O)(c2ccccc2)CC1 28708089 HVKSQGJIDXVAKX-HXUWFJFHSA-N 309.453 4.511 0 1 DJAF in-vivo CC1=C(/C=C/C(=C/C=C/C(C)=C\C(=O)O)CO)C(C)(C)CCC1 34962019 QZKISTBYGXZBOE-WMBSQONYSA-N 316.441 4.575 0 1 DJAF CCCc1ccccc1OC(=O)c1coc(-c2ccccc2)n1 95559689 AKDSFJXTIZCCLD-UHFFFAOYSA-N 307.349 4.513 0 1 DJAF c1coc(CCCCN2[C@H]3CC[C@H]2c2c([nH]c4ccccc24)C3)c1 100753596 BBNMJCHVYDPLHH-YWZLYKJASA-N 320.436 4.845 0 1 DJAF C/C1=C\CC[C@](C)(O)/C=C/[C@@H](C(C)(C)O)CC/C(C)=C/CC1 238766478 FOMDPOSOECRZQZ-RWKLBYOXSA-N 306.490 4.928 0 1 DJAF C/C1=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)C[C@H](O)/C(C)=C/CC1 238786640 DFSPZTIKYKYOMU-QDASXLPISA-N 306.490 4.783 0 1 DJAF CCc1ccc(-c2nc(-c3c[nH]c4ccccc34)cnc2O)cc1 299836280 NBFSHMQYEYELMX-UHFFFAOYSA-N 315.376 4.560 0 1 DJAF Cc1ccc(CSCCc2nc3cc(C)cc(C)c3[nH]2)cc1 586970989 NAFMSFMKMWTYDK-UHFFFAOYSA-N 310.466 4.964 0 1 DJAF Cc1cc(C)c2[nH]c(-c3c[nH]cc3-c3scnc3C)nc2c1 587028790 XFYVHMVPZZMHKA-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2ccc3c(c2[nH]1)CCCC3 587066782 ROEAAHVJCPEDGZ-UHFFFAOYSA-N 311.816 4.804 0 1 DJAF CC(C)(C)[C@H](N)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587258414 AZTTZHUPXKZPCY-MRXNPFEDSA-N 311.454 4.760 0 1 DJAF 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13757601 SCCGREHYRSZMPG-GOSISDBHSA-N 307.437 4.536 0 1 DJAF O=C(CCCCCCc1ccccc1)C(F)(F)C(F)(F)F 40977546 DTHPBVZMSGVQFQ-UHFFFAOYSA-N 308.290 4.946 0 1 DJAF in-vivo COc1ccc(Nc2ncnc3sc4ccccc4c23)cc1 49803553 KWOZDHJSQQBVOI-UHFFFAOYSA-N 307.378 4.597 0 1 DJAF CCC/C=C/CC/C=C\C=C/[C@@H]1CCC[C@H](CCCCO)N1 210477860 SWJAJYNVBOUDCL-KWARZGEHSA-N 305.506 4.909 0 1 DJAF C[C@@H](c1nc2ccc(F)cc2[nH]1)c1ccccc1C(F)(F)F 587096919 DNVUVKBRNSFGEM-SECBINFHSA-N 308.278 4.873 0 1 DJAF CC(C)=CCC[C@H](C)C[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587404313 DNHWRBJFJFFKEP-DZGCQCFKSA-N 301.430 4.684 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@H](C(C)C)C[C@H](O)C(C)=CCC1 2356465683 DFSPZTIKYKYOMU-UFYCRDLUSA-N 306.490 4.783 0 1 DJAF CC(C)(C)c1ccc([C@H](O)c2nc(-c3ccc(F)cc3)c[nH]2)cc1 61908837 GEDTWPWRMABMRM-SFHVURJKSA-N 324.399 4.595 0 3 DJAF Cn1c(-c2cccnc2)cc2c(Nc3ccc(F)cc3)nccc21 74386854 DIOSSPTYONVMCQ-UHFFFAOYSA-N 318.355 4.518 0 3 DJAF CCCCc1c(-c2ccccc2OC)ncn1Cc1ccccc1 198627034 WNJBFQBAIXXMKB-UHFFFAOYSA-N 320.436 4.950 0 3 DJAF Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1 13560445 KVTYWLATLSZWKO-UHFFFAOYSA-N 315.376 4.528 0 1 DJAF in-vivo C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(C)O)CC1=O 17301246 QCWCXSMWLJFBNM-YEDFMSSASA-N 318.501 4.595 0 1 DJAF biogenic COc1ccc2c(Cc3ccccc3)ccc([C@H](C)C(=O)O)c2c1 26652660 AMSIBZUFIGNFAF-AWEZNQCLSA-N 320.388 4.627 0 1 DJAF CCCN(CCC)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1 27425056 BVGDNYUHGIMUDM-NHCUHLMSSA-N 309.453 4.571 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2 31157605 AYDJDNNMKHXZOQ-DFQSSKMNSA-N 316.441 4.611 0 1 DJAF FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=C\c1ccco1 84602591 VXIIXHJENNKTRA-XYOKQWHBSA-N 324.689 4.738 0 1 DJAF CC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1 84653569 JUWBRBFRRKTLLO-UHFFFAOYSA-N 319.408 4.806 0 1 DJAF CC(C)(C)c1ccc(N2C(=O)CS[C@H]2c2ccccc2)cc1 95785005 AKGBQSDLIIOPSC-SFHVURJKSA-N 311.450 4.763 0 1 DJAF Cc1cc(Cl)cc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587109084 RVVVSPZNAFYUBV-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF Cc1cc(Cl)cc2[nH]c(-c3ccc(OC(F)F)cc3)nc12 587131046 VYUYWVPDBMWWAX-UHFFFAOYSA-N 308.715 4.793 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587244352 OCZRYVKMOUIAKD-QXMHVHEDSA-N 319.408 4.512 0 1 DJAF COc1cccc(-c2cc([C@@H](C)O)nc3c2oc2ccccc23)c1 587366234 NAWGITFJJIIFLX-GFCCVEGCSA-N 319.360 4.710 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)ccc1C)CC2=O 587490151 RXKKCFQHDKBHQP-NRFANRHFSA-N 324.420 4.842 0 1 DJAF C[C@@]1(Cc2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587533296 VONNZUATGZBIEO-LJQANCHMSA-N 312.434 4.594 0 1 DJAF C(=C/c1ccccc1)\COCc1nc2ccc3c(c2[nH]1)CCCC3 587781583 XGYFWMKGKOOMTM-RMKNXTFCSA-N 318.420 4.672 0 1 DJAF COc1cc(C)ccc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587925015 IPCLKNBHNCOXQE-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF Cc1cc2c(cc1F)[C@@](C)(c1c(C)oc3ccccc13)NCC2 962149372 VQYYGBJQKFKSCY-FQEVSTJZSA-N 309.384 4.598 0 1 DJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2C1(C)CCCCCC1 963635313 LUVVNQJXZXVRLC-KUHUBIRLSA-N 317.473 4.640 0 1 DJAF CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1cccc2ccccc12 1857537664 TYSKTDDFESPQAT-UHFFFAOYSA-N 319.472 4.585 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C 2356721763 NTNFYYGHKNLKIO-VIPLHTEESA-N 320.473 4.567 0 1 DJAF C[C@H]1CCC[C@H](C)N1CCOc1ccc(Cc2ccccc2)cc1 13805340 ZLTJCKKPCLOWLK-OALUTQOASA-N 323.480 4.919 0 1 DJAF CCN(C)CCSC1=Cc2ccccc2Oc2ccccc21 27554631 XMYLKHVTIQDTFH-UHFFFAOYSA-N 311.450 4.975 0 1 DJAF CCCN(CCC)CC(=O)Oc1c(C(C)C)cccc1C(C)C 29488288 MSOLJWCFBJSQMR-UHFFFAOYSA-N 319.489 4.961 0 1 DJAF COc1ccc(-c2c(C)cccc2C)cc1-c1nc(C)c(C)[nH]1 45371016 CBCQTSHECCGKJB-UHFFFAOYSA-N 306.409 4.986 0 1 DJAF CCCCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144770665 DHLWJWGZGUKUHN-KRWDZBQOSA-N 322.326 4.644 0 1 DJAF Cc1cccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c12 586897121 RKNJBENDJCLNCB-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3cc(Cl)cnc3[nH]2)cc1 586899436 WTAMYBZNNGEFJB-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1nc2ccc(O)c3c2c(c1C1CCC1)-c1ccccc1C3=O 586992431 WGPURAWIQMXXDS-UHFFFAOYSA-N 315.372 4.728 0 1 DJAF Clc1cccc(Cl)c1[C@H]1C[C@@H]1c1nc2cccnc2[nH]1 587048233 GKGUMCQQQPRVCC-IUCAKERBSA-N 304.180 4.536 0 1 DJAF O=C1C[C@H]([C@@H]2CCc3ccccc32)Oc2c1ccc1c2CCCC1 587526772 RZYHLQFOMYQEPY-WIYYLYMNSA-N 318.416 4.629 0 1 DJAF N/C(=C\c1nc(-c2cccc(Cl)c2)cs1)c1ccccc1 587921406 WPQBIFOYQKGEGW-GDNBJRDFSA-N 312.825 4.920 0 1 DJAF CC[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1911571105 MRJOIZALCQMEAM-STJFKUFXSA-N 316.485 4.803 0 1 DJAF COc1cccc2c1nc(C)c1ccn(-c3ccccc3C)c12 13454956 NEWLSHVMGDRRFT-UHFFFAOYSA-N 302.377 4.804 0 1 DJAF Cc1cc2cc3c(cc2o1)CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@H](O)CC[C@@H]12 26398790 XNKJHGWZAQJQTG-OKSLILNBSA-N 310.437 4.958 0 1 DJAF CCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1 26574849 QFLXFNNBCXSPCV-QINSGFPZSA-N 309.413 4.950 0 1 DJAF Cc1noc(C)c1C(=C1CCN(C)CC1)c1ccc(C(C)C)cc1 28246942 HIOPDXAYHGCEBF-UHFFFAOYSA-N 324.468 4.942 0 1 DJAF CN(C/C=C/c1ccccc1)Cc1c2c(cc3c1CCC3)CCC2 28248176 BQFWPANPWSLOSA-JXMROGBWSA-N 317.476 4.809 0 1 DJAF CCCCCCN1CCC(CNCc2cccc(Cl)c2)CC1 45229094 FBYPNSJWNOICCN-UHFFFAOYSA-N 322.924 4.722 0 1 DJAF CCCCCCc1ccc2ccn(C(=O)CCCC(=O)O)c2c1 95589582 VAHGIDCVRXHWJP-UHFFFAOYSA-N 315.413 4.659 0 1 DJAF Cc1ccc(OCc2ccc(C(=O)N3CCCC[C@H]3C)cc2)cc1 473147487 FPEBLIWBUGFLDL-QGZVFWFLSA-N 323.436 4.589 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3c(Cl)ccnc3[nH]2)cc1 586898328 GRILJPBKOOEUCX-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Fc1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c1 587073167 FPNVIPOZQVSTPI-UHFFFAOYSA-N 300.764 4.630 0 1 DJAF Cc1cc2nc(Cc3ccccc3C(F)(F)F)[nH]c2cc1C 587106577 JRKVLRNWGCQJHG-UHFFFAOYSA-N 304.315 4.789 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)ccc3ccccc13)O2 587403919 ALXCDGYYCYSMDA-IBGZPJMESA-N 317.388 4.745 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)c1ccc(C)cc1)CC2=O 587490651 STEMHWXESIQBSX-XOBRGWDASA-N 324.420 4.791 0 1 DJAF O=C1C[C@H](c2cc3ccccc3[nH]2)Oc2c1ccc1c2CCCC1 587524197 KQLFRMURNKPHMX-HXUWFJFHSA-N 317.388 4.753 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356434499 TVYYZQQFYMYKLH-MBOZVWFJSA-N 320.473 4.569 0 1 DJAF CC1=C(CC[C@H](C)CCO)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1 2356475452 DABSRHLAAOLYKW-DEYWJSPQSA-N 308.506 4.699 0 1 DJAF CC=CC=CC=CCC[C@@H]1C[C@@H](O)[C@@H](CC2CCCCC2)N1C 2356733276 KQFSVLBLEAJLHF-NJDAHSKKSA-N 317.517 4.859 0 1 DJAF C[C@H](CO)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@H]1C=C2 13301965 YJTLVEYGWGLQJY-MJWYBRSISA-N 300.442 4.599 0 1 DJAF biogenic CC1(C)C=Cc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3)O1 13462312 OQLMXLAENGAHTP-KRWDZBQOSA-N 308.377 4.643 0 1 DJAF biogenic CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2 13472684 ZZTJJGWSKYVZIG-UHFFFAOYSA-N 303.452 4.687 0 1 DJAF CC[C@H]1C[C@@H](CC)Nc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21 13581066 WPOYIISPHKTSEM-VHSXEESVSA-N 324.346 4.635 0 1 DJAF CONCC[C@@H](C)CCCCCCCCCc1cccnc1 15266137 GVVDKXZZQLSDMG-SFHVURJKSA-N 306.494 4.922 0 1 DJAF biogenic CCCCC[C@@H](O)c1cccc(OCc2cccc(C=O)c2)c1 25987316 CYLDFPOCGIHIKR-HXUWFJFHSA-N 312.409 4.692 0 1 DJAF COc1ccc2cc([C@@H]3[C@@H](CN(C)C)[C@H]4CC[C@@H]3C4)ccc2c1 26984677 GDIDBVDYSJUGMI-OFCAXSSNSA-N 309.453 4.540 0 1 DJAF CO[C@H](CC(=O)Cc1ccccc1)Cc1ccc2ccccc2c1 40827936 RGWPTINESMQXIC-QFIPXVFZSA-N 318.416 4.599 0 1 DJAF CSc1ccc(-c2ccc([C@@H](O)CCCCCO)cc2)cc1 64390988 BRSIANMXBOIGHX-IBGZPJMESA-N 316.466 4.662 0 1 DJAF Brc1ccc2c(c1)ncc1nc(-c3ccccc3)[nH]c12 73224548 WDFXGKFSVULCRK-UHFFFAOYSA-N 324.181 4.541 0 1 DJAF C/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(/C(C)C)CC1 205651135 KIEHDNJPINPWIM-VYMBWUILSA-N 306.490 4.617 0 1 DJAF CCc1nc2ccc(C)cc2n1CCCCOc1ccccc1 473247766 HPXCXXKGSPFROE-UHFFFAOYSA-N 308.425 4.766 0 1 DJAF OCCCCCCCCCCCc1nc2cc(Cl)cnc2[nH]1 586894893 XXXRTTCXNDTMNE-UHFFFAOYSA-N 323.868 4.657 0 1 DJAF Fc1cc2[nH]c(CSCc3ccsc3)nc2cc1Cl 587026989 OETXXQOKKJNEKZ-UHFFFAOYSA-N 312.822 4.850 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cccc(F)c2[nH]1 587061135 BBIUFTSJHHOQIN-CYBMUJFWSA-N 304.752 4.886 0 1 DJAF Cc1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2n1 587083639 DIHGSJJCYPSZIQ-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF CC(C)=CCC[C@@H](C)C[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587404316 DNHWRBJFJFFKEP-UKRRQHHQSA-N 301.430 4.684 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1C(C)(C)C)O2 587406881 WXRKDYYFZIRGGQ-APWZRJJASA-N 301.430 4.518 0 1 DJAF Cc1cc(C)c2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2c1 587951371 TZSYYXOPUMULPL-UHFFFAOYSA-N 310.441 4.665 0 1 DJAF Oc1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587959232 NTDICCOSFFSBBQ-UHFFFAOYSA-N 300.361 4.526 0 1 DJAF CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 2356309280 SPKGPDRGORWGNP-LOVDNMFISA-N 318.501 4.739 0 1 DJAF CC(C(=O)OC(C)(C)C)=C(F)C[C@@]1(C)CCc2ccccc21 2356704913 MVSBSSNDMLYZIV-LJQANCHMSA-N 304.405 4.866 0 1 DJAF C[C@@]1(c2nc3ccccc3[nH]2)CCCC2=Nc3ccccc3CN21 95568162 CJKMNGYTSPWFGE-FQEVSTJZSA-N 316.408 4.508 0 3 DJAF c1ccc(C2(n3ccnc3)c3ccccc3-c3ccccc32)cc1 13586729 DNCKVRPGVMTVNH-UHFFFAOYSA-N 308.384 4.704 0 1 DJAF in-vivo OC1CCN(C2(c3cc4ccccc4s3)CCCCC2)CC1 13606648 FLLKDPKROCKSAD-UHFFFAOYSA-N 315.482 4.517 0 1 DJAF CC(C)N(CCOc1ccc(Cc2ccccc2)cc1)C(C)C 13805322 VENAHOHBXAUADX-UHFFFAOYSA-N 311.469 4.775 0 1 DJAF CCCCc1ccc(-c2nc(CNC(CC)CC)co2)cc1 72102089 ZULKVLCCEWSOTJ-UHFFFAOYSA-N 300.446 4.962 0 1 DJAF Cc1cccc(C)c1Nc1nnc([C@@H](O)C2CCCCC2)s1 82078287 FRRMXMBKLDYHQU-HNNXBMFYSA-N 317.458 4.512 0 1 DJAF CC(C)=CCc1c(O)ccc2c1O[C@@H]1c3ccccc3OC[C@@H]21 95486080 PMXAHMLLXXVQJW-OXJNMPFZSA-N 308.377 4.511 0 1 DJAF biogenic,in-vitro Fc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1 95583273 KQILIEQOKXOCSD-UHFFFAOYSA-N 310.376 4.509 0 1 DJAF O=c1[nH]c(Nc2ccccc2-c2ccccc2)cc2ccccc12 96018447 YDBFJJUQYRNZCF-UHFFFAOYSA-N 312.372 4.939 0 1 DJAF COc1cc(-c2ccc(Oc3ccccc3)cc2)cc(C=O)c1O 169699591 DKQXALSDCVZDGN-UHFFFAOYSA-N 320.344 4.673 0 1 DJAF CCC/C(=C\Cl)C/C=C\CCC(=O)NCCc1ccccc1 214973821 OJYMBSRQFFWVDQ-VTJOPCHBSA-N 319.876 4.995 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC1CCC1)(c1ccccc1)O2 587402158 AHZMYUBEXKEJGD-NRFANRHFSA-N 321.420 4.628 0 1 DJAF CCCCCC[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444350 CYOVPLSNGJKMQT-DNVCBOLYSA-N 302.414 4.562 0 1 DJAF Cc1cc(O)cc(C)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587531506 GVTGKMSBLZLMRO-LJQANCHMSA-N 322.404 4.594 0 1 DJAF Cc1c(C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629897 MTWQCEQZIVAGKX-UHFFFAOYSA-N 301.617 4.923 0 1 DJAF c1ccc(Oc2ccccc2Cc2nc3ccccc3[nH]2)cc1 587950743 UJJMVNAFJSAQJN-UHFFFAOYSA-N 300.361 4.946 0 1 DJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587967676 QPLCINIQWYABGM-RHSMWYFYSA-N 316.404 4.864 0 1 DJAF Cc1cccc2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc12 653665757 IJFZXTARLNHHHG-UHFFFAOYSA-N 319.336 4.624 0 1 DJAF Cc1ccccc1[C@H]1OC(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@H]12 653802198 KJZQERCWNADWFE-HVSHLEFESA-N 310.437 4.982 0 1 DJAF CN(C)CCCNc1ccc(-c2ccc(Cl)c(Cl)c2)o1 1772583514 SDRVTEWMXDOHOQ-UHFFFAOYSA-N 313.228 4.617 0 1 DJAF O=C(Nc1ccc(Cl)cc1)c1nc2cc(Cl)ccc2s1 1857747636 UTRRXZZXXFBNPS-UHFFFAOYSA-N 323.204 4.855 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C(C)CCCC(C)(C)[C@H](O)C=C1C 2356574156 PEHOVSYWKFYAKR-QZTJIDSGSA-N 320.473 4.718 0 1 DJAF CC(=CCO)CC[C@@H]1[C@@H]2CCCC(C)(C)[C@]2(C)CC[C@@]1(C)O 2356648788 PSLCTZOBRFAUNH-ONCXSQPRSA-N 308.506 4.699 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]21 2356863137 VDTYGZQTXPZLNA-QOJCHSLYSA-N 320.473 4.569 0 1 DJAF COc1ccccc1-c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1 103117946 GXNQDCJXEQAERS-QZTJIDSGSA-N 305.377 4.760 0 3 DJAF Clc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1 42891113 FIFPDTWDPKQVCK-UHFFFAOYSA-N 317.219 4.676 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)cc1C(F)(F)F 95578416 PTCNDYVSDJGJEI-RISCZKNCSA-N 315.310 4.918 0 1 DJAF CCO/C(O)=C1\Sc2ccc(C(F)(F)F)cc2N=C1C 103998715 XKLHAJFRYXRVQK-QXMHVHEDSA-N 303.305 4.667 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)C1 587970034 XMGDWXGODHAFHN-NXEZZACHSA-N 311.351 4.907 0 1 DJAF CN1C=C(c2ccc(-c3ccccc3)cc2)O[C@H]2CCCC[C@H]21 1857559225 FTZMLZMLUATUBK-UXHICEINSA-N 305.421 4.925 0 1 DJAF Cc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)c[nH]c2n1 1857753114 LIQREVAZZDXQDJ-UHFFFAOYSA-N 320.392 4.894 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@H]12)C[C@@]45C 2356474118 DBYBRADCKQFKPC-PDQKOGRISA-N 316.485 4.818 0 1 DJAF CCCC1(CCC)CC(=O)[C@H]([C@H](CC)c2ccccc2)C(=O)O1 17748128 IEASYALMIWHTHB-AEFFLSMTSA-N 316.441 4.651 0 1 DJAF CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)[C@H](C)N(C)C 27742766 ZUVMZXPYETWZQU-ROUUACIJSA-N 323.480 4.538 0 1 DJAF CC(=O)c1c2c(c3ccccc3c1O)O[C@@](C)(c1ccccc1)C2 299825790 JWHICYYJHFBBHS-OAQYLSRUSA-N 318.372 4.598 0 1 DJAF CCc1ccc(-c2nc3c(ccc4ncccc43)[nH]2)cc1CC 586878798 JXWSZYXGGRVIPE-UHFFFAOYSA-N 301.393 4.903 0 1 DJAF Fc1cc(Cl)cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885477 VCDORBIJVFKZID-RVOMIOKESA-N 304.796 4.823 0 1 DJAF CC[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508068 YIZAFIGGACPDCJ-OAQYLSRUSA-N 324.395 4.975 0 1 DJAF Cc1oc(=O)c(C[C@H]2CCC[C@H]3CCCC[C@@]32C)c(O)c1C 1857553269 BVEWGMNJPSOELZ-CLCXKQKWSA-N 304.430 4.501 0 1 DJAF CC(C)=CCC[C@@H]1C2=CC[C@H](C)c3c(O)cc(C)c(c32)O[C@@H]1O 2356860379 UELXHSTUMJXXBK-VHPWJVAPSA-N 314.425 4.665 0 1 DJAF O=C1CS[C@H](c2c(Cl)cccc2Cl)N1c1ccccc1 6581230 VNCIVACCVYSJKD-OAHLLOKOSA-N 324.232 4.772 0 1 DJAF Cc1ccccc1C(=O)c1ccc(Nc2ccccc2N)cc1 13531282 SIOLNXSDRQRYLQ-UHFFFAOYSA-N 302.377 4.552 0 1 DJAF NCCCC(c1ccccc1)(c1ccccc1)c1ccccc1 84617429 PVCHAKQXNCGVFU-UHFFFAOYSA-N 301.433 4.760 0 1 DJAF O=C(C1CCCCC1)N1CC[C@@H]2C[C@@H]1c1cc(Cl)ccc12 101858087 PSXVCTOKFHOLQN-CXAGYDPISA-N 303.833 4.681 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1C(C)=CCC[C@H]1C)CC2=O 587481395 LLTXUWKAYWBNLR-VMDGZTHMSA-N 314.425 4.671 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)CC1(C)C 587484441 SEJUOLKNLRHPAN-BLVKFPJESA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C)CC(C)(C)C1 587487002 YFFHZBXFJRUIQE-RBZFPXEDSA-N 316.441 4.895 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccccc1 587631369 KIAZBERBFGQWQE-UHFFFAOYSA-N 302.736 4.521 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=CCCCC2)N1 587819138 GTQZVOUYYQOQIZ-QLJPJBMISA-N 324.237 4.664 0 1 DJAF CCc1ccc2nc(C3(c4ccc(C)c(OC)c4)CC3)[nH]c2c1 587927635 UXZQTUATQXHMEY-UHFFFAOYSA-N 306.409 4.522 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@H]1CC3 2356647374 KOMQIFOLNCGLSW-SYMZDILHSA-N 316.485 4.659 0 1 DJAF CC(=O)N1c2ccccc2[C@@H](C)[C@@H]1c1[nH]c2ccccc2c1C 1654385 GMJDOKYWXPAYTM-ZUOKHONESA-N 304.393 4.688 0 1 DJAF Cc1cc(C)nc(SCCSCc2ccc(Cl)cc2)n1 2501924 BOZJPNWFDKULSY-UHFFFAOYSA-N 324.902 4.772 0 1 DJAF COc1ccc([C@H]2[C@@H]3CC[C@H](C[C@H]2c2ccc(C)cc2)N3C)cc1 84741358 ZCJYSKHDYKCJTO-RYFAJOAYSA-N 321.464 4.738 0 1 DJAF N#Cc1cc(Nc2ccccc2-c2ccccc2)ccc1[N+](=O)[O-] 392447156 BSUOANVAGKVYDM-UHFFFAOYSA-N 315.332 4.877 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2)o1 586903675 SOMGOOIVVFRGAS-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF Fc1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1 587049935 JQUJHHREGUDHAU-UHFFFAOYSA-N 311.747 4.813 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2c(C)cnc(Cl)c2[nH]1 587156836 ZZOPFMULZNZOTJ-NSHDSACASA-N 319.767 4.589 0 1 DJAF Fc1cc(Cl)c(-c2cc3c4c(cccc4n2)CC3)cc1F 587210333 OWEYNELYWCLGGJ-UHFFFAOYSA-N 301.723 4.932 0 1 DJAF Oc1ccc(Nc2cccc(-c3nc4cccc(F)c4[nH]3)c2)cc1 587242888 XASWEGZQSLOTRU-UHFFFAOYSA-N 319.339 4.818 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1CC)CC2=O 587483269 QANROTVIGMVOKN-BFUOFWGJSA-N 302.414 4.649 0 1 DJAF CCOc1ccccc1-c1cccc(-c2nc3cnccc3[nH]2)c1 587779733 GFQOPPUGORZDHK-UHFFFAOYSA-N 315.376 4.691 0 1 DJAF CCc1ncc([C@H]2NCCc3cccc(-c4ccccc4)c32)s1 962661816 KQGWHNGVNQSZBU-HXUWFJFHSA-N 320.461 4.608 0 1 DJAF CC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2c(O)cc(C(O)O)cc21 2356461662 OXCMXHHBJBQNTK-SQWLQELKSA-N 318.457 4.739 0 1 DJAF CC1=C(CC[C@H](C)CCO)[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1 2356475454 DABSRHLAAOLYKW-RNVRALISSA-N 308.506 4.699 0 1 DJAF CCCCc1c(CC)c(OC)c2ccccc2c1OC(C)=O 5831776 DGGZMBWZBNGMDH-UHFFFAOYSA-N 300.398 4.679 0 1 DJAF CCOC(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1 6403788 OMIPKISOSVSNES-UHFFFAOYSA-N 323.367 4.519 0 1 DJAF C[C@H](C1=C(CCCN(C)C)Cc2ccccc21)c1ccccn1 13493485 GWWHCPBYLSKMJU-INIZCTEOSA-N 306.453 4.537 0 1 DJAF CCCCC[C@@H](Cc1cccnc1)c1ccc2c(c1)CCC(=O)N2 27707729 WFVUDOWZFWOBOF-KRWDZBQOSA-N 322.452 4.873 0 1 DJAF CCCCCCN(OCc1ccc(OC)cc1)c1ccccn1 73160787 GCYMEGZIZFFFFF-UHFFFAOYSA-N 314.429 4.609 0 1 DJAF Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1 95592654 DOHFVNLRXRZBSF-UHFFFAOYSA-N 307.418 4.947 0 1 DJAF CSc1ccc2[nH]c(=S)n3c2c1CN(C=C(C)C)[C@@H](C)C3 101706169 QJPPUQKBYWSDLP-NSHDSACASA-N 319.499 4.549 0 1 DJAF CC1(C)[C@H](C=C(Cl)Cl)[C@H]1c1nnc(-c2cccs2)o1 103274430 OOAJKRNXFWTPLO-XCBNKYQSSA-N 315.225 4.857 0 1 DJAF C/C(=C\CO)CC[C@@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@]12C 215553249 DGJJIXQYRHCGFI-ALDADMPJSA-N 320.473 4.569 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CCC1=C[C@](C)(C(=O)CO)CC[C@@H]12 238733925 AAZCYGRPIATBDB-XAMWDVODSA-N 304.474 4.517 0 1 DJAF CC[C@]1(C)C[C@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586889827 NBOJJDRJIUDEAA-ISVAXAHUSA-N 313.626 4.882 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2ccnc(Cl)c2[nH]1 587065865 ARGDVOJXEKWFGE-SECBINFHSA-N 322.195 4.713 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(Cl)nc2[nH]1 587950859 DKZCCOKMUSMENI-MDZLAQPJSA-N 307.825 4.658 0 1 DJAF Cc1cc(Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)nc(N)n1 1772590288 DNPQSMYEQUOSOJ-UHFFFAOYSA-N 312.461 4.706 0 1 DJAF COc1ccc(NC(=S)C23CC4CC(CC(C4)C2)C3)cc1 4003302 FZRWDXFKAXJSAN-UHFFFAOYSA-N 301.455 4.651 0 1 DJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Cl)c2)[nH]1 13524435 IVMWZPRCCDVEDY-UHFFFAOYSA-N 319.792 4.653 0 1 DJAF CC(C)=CCN1CC[C@]2(C)c3c(ccc(O)c3Cl)C[C@H]1[C@H]2C 13742463 ANYMEULZKDXDHA-WTANOLMUSA-N 319.876 4.536 0 1 DJAF O=C(O)c1ccc(OCCCCCc2ccc(Cl)s2)cc1 27649212 NKVXEYRXMLRBOO-UHFFFAOYSA-N 324.829 4.892 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@H]2CC[C@@H]1N2C 36270716 IPNBFKHSLCHSJS-DZUANBCISA-N 321.464 4.694 0 1 DJAF CC(C)CC[C@@H]1CC[C@H](C)C[C@H]1N(C)c1ncnc2[nH]ccc12 66259709 ISWXOIDKKZRONJ-ZMSDIMECSA-N 314.477 4.635 0 1 DJAF COc1cc(OC)c(OC)cc1/C=C/c1ccc(SC)cc1 84703697 DORXQBONJLBEDF-VMPITWQZSA-N 316.422 4.605 0 1 DJAF CC(C)[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1 95552489 CMWQZUPPKUGMEP-FQEVSTJZSA-N 322.452 4.665 0 1 DJAF Cc1ccc2[nH]c(-c3ccccc3)c(-n3nc(C)cc3C)c2c1 96910150 ILWOLJOLFAFSNT-UHFFFAOYSA-N 301.393 4.946 0 1 DJAF Cc1cnn([C@@H](c2ccc(OCc3ccccc3)cc2)C2CC2)c1 96938120 KWUPIVSYWPGHCV-OAQYLSRUSA-N 318.420 4.770 0 1 DJAF C/C1=C\CC/C(C)=C/C=C(/C(C)C)[C@@H](O)C/C(CO)=C/CC1 165588273 XRTMCQOTFQKQKG-XIILAXERSA-N 304.474 4.705 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(Cl)c1)CC2=O 587463289 VJSUCWKZLXNUTD-QGZVFWFLSA-N 316.784 4.705 0 1 DJAF CCc1ccc(O)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587534637 WVSOWOIGRMSTBC-HXUWFJFHSA-N 322.404 4.540 0 1 DJAF Oc1c(Cl)cc(-c2cc3cccc(O)c3o2)c2cccnc12 653749453 VLMNAUSADIVTQT-UHFFFAOYSA-N 311.724 4.713 0 1 DJAF Cc1cc2[nH]c([C@@H](O)C(C)C)c(-c3ccccc3)c2cc1C(=O)O 1772640308 OIHNFXYVJGLQBU-IBGZPJMESA-N 323.392 4.531 0 1 DJAF CC=Cc1ccc2c(c1)[C@H](C)[C@H](Cc1ccc(OC)c(OC)c1)O2 2356340436 OXFPRUTZCQGBOB-XOBRGWDASA-N 324.420 4.844 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(C(=O)O)O[C@@]3(C)CC[C@H]12 2356695858 ZLZZZLNMOSWQFS-QYESJMSASA-N 308.462 4.641 0 1 DJAF Cc1nc2cc(C(C)C)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1 13679428 WZEZOMLPFYFWSQ-UHFFFAOYSA-N 312.800 4.675 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@@H]1C(C)(C)[C@@H](O)CC[C@]21C 14768466 NORGIWDZGWMMGU-FUHIMQAGSA-N 302.458 4.517 0 1 DJAF biogenic,in-vitro Oc1c(Cl)c(Cl)nc(C(Cl)(Cl)Cl)c1Cl 26021252 YWWPLCHKLMPICB-UHFFFAOYSA-N 315.798 4.574 0 1 DJAF COc1cccc2snc(NCC(C)(C)c3ccccc3)c12 34948858 NKBXMDAHDCPWMN-UHFFFAOYSA-N 312.438 4.695 0 1 DJAF CCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(F)c2)[nH]1 40430369 MLMDFIKDCMVFPQ-UHFFFAOYSA-N 317.364 4.529 0 1 DJAF CCCCN(CCCC)CCOc1ccc(C(=O)C2CC2)cc1 66252669 POKVCZNXSSZTJX-UHFFFAOYSA-N 317.473 4.560 0 1 DJAF CCOc1ccc(-c2cc(N[C@@H]3CCCC[C@H]3C)ncn2)cc1 82162210 UBABTOOFCCSZGB-RHSMWYFYSA-N 311.429 4.533 0 1 DJAF Cc1nc2cc(-c3ccccc3)nc-2c(N2[C@@H](C)CCC[C@H]2C)[nH]1 100867730 OXSUIBWQODZXLJ-OKILXGFUSA-N 320.440 4.652 0 1 DJAF C[C@H]1[C@H]2Cc3ccc(F)cc3[C@@]1(C)CCN2Cc1ccccc1 169339366 GMSWWAYLXZJZCL-RVHYNSKXSA-N 309.428 4.550 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@H](C(=O)c1ccccc1)[C@H]2c1cccc(F)c1 299844997 AGLAETCQUVLPGV-HDAAZOAOSA-N 322.379 4.526 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2c(Cl)ccnc2[nH]1 587061305 DDGONMVDHSISDP-LLVKDONJSA-N 322.195 4.795 0 1 DJAF Cc1ccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1C 587148518 BJSWGOAXRLPIAQ-LLVKDONJSA-N 302.324 4.598 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)cccc1Cl)O2 587375769 OQCQVDLGOIEANP-CQSZACIVSA-N 322.191 4.591 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)c(C)c(C)c(C)c1C)O2 587405788 NKCCBOJWBLVYLY-IBGZPJMESA-N 323.436 4.826 0 1 DJAF COc1cccc(C)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526293 SKPDKGNNDWWFTN-LJQANCHMSA-N 322.404 4.589 0 1 DJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1ccc(C(C)C)cc1 587635814 SVRLHAMJMPORDJ-UHFFFAOYSA-N 310.372 4.991 0 1 DJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c(C)ccc(C)c2[nH]1 587925578 CYYDBIYAMLGNQM-HNNXBMFYSA-N 324.424 4.739 0 1 DJAF COc1ccc(-c2cccc(-c3nc4ccc(C)nc4[nH]3)c2)cc1 587936603 VWUMXZYIUMPTEF-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF Cc1ccc(C(C)C)n1[C@H](COc1cc(F)cc(F)c1)N=O 587944762 INBFUESASNBHKF-MRXNPFEDSA-N 308.328 4.542 0 1 DJAF CCC=CCC=CCC=CCC=CC=C[C@H](O)CCCC(=O)O 2356452842 FTAGQROYQYQRHF-IBGZPJMESA-N 318.457 4.964 0 1 DJAF C=CC(C)=CC=C[C@@](C)(O)C[C@@H](C=C(C)C)OC(=O)C(C)=CC 2356571821 DVOGANCJBAEQAP-UYAOXDASSA-N 318.457 4.660 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)CC[C@H]1C 2356863136 VDTYGZQTXPZLNA-MCYKXBRJSA-N 320.473 4.569 0 1 DJAF C=CC1=CCC[C@@H]2Cc3nc4nc5ccccc5n4cc3C[C@]12C 13448431 TWDPOQQYFSFQOB-IIBYNOLFSA-N 315.420 4.510 0 1 DJAF C[C@@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CCC1=CC(=O)O[C@@H]1O 14454500 QSRQARANMBXJAZ-MJWYBRSISA-N 318.457 4.511 0 1 DJAF biogenic COc1ccc(/C=C/c2cc(OC)c3ccccc3c2)cc1O 28111986 AABRPNCJHJFCQI-BQYQJAHWSA-N 306.361 4.733 0 1 DJAF Cc1ccccc1-c1cc(NCCCN(C)C)c2ccccc2n1 28639509 DQKAVBMZFFAFTG-UHFFFAOYSA-N 319.452 4.574 0 1 DJAF CC[C@@]1(c2cccc(Cl)c2)ON=C(c2ccc(Cl)cc2)O1 40846706 MJQPAJPIOPWKSS-INIZCTEOSA-N 322.191 4.965 0 1 DJAF Cc1ccc(O[C@@H](CCn2ccnc2)c2ccc(F)cc2)cc1 40863068 JWSSNEAKZRPZFZ-IBGZPJMESA-N 310.372 4.541 0 1 DJAF O=C1Cc2ccccc2Oc2cc(Nc3ccccc3)ccc21 49088586 NPXLJUUDOZBWGO-UHFFFAOYSA-N 301.345 4.961 0 1 DJAF CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2)n1 82163227 LBKBJIWKVTUYRJ-GFCCVEGCSA-N 322.412 4.626 0 1 DJAF Cc1ccccc1[C@@H](O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 100834292 ZYPPUARTBAUFPJ-IIZPIQPGSA-N 321.464 4.726 0 1 DJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@H](O)CC1 169347037 YXWISLRSJNLONB-AWEZNQCLSA-N 316.441 4.594 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3occc3c1)CC2=O 587478338 GZABXAHIKFEGGF-IBGZPJMESA-N 322.360 4.797 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)CC[C@H]1CC 587479286 HRUCYTPCTBRHQB-JZKQVHKSSA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)cc1C)CC2=O 587479624 DTWVOGKRRDVDHJ-NRFANRHFSA-N 324.420 4.842 0 1 DJAF CCOc1ccccc1OCc1nc2ccc(C(C)(C)C)cc2[nH]1 587780381 RGMZKRKJZFZLQE-UHFFFAOYSA-N 324.424 4.838 0 1 DJAF Fc1cc(F)c2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1 587966535 IWSGFTFOYMJKIC-UHFFFAOYSA-N 300.352 4.681 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCc1ccccc12 963230272 PCTJUAJTUSYNHX-VGOFRKELSA-N 305.465 4.923 0 1 DJAF Cc1ccccc1/C=C/c1ccccc1OCCCCN(C)C 27726142 TVOBNWOUUJUGDS-CCEZHUSRSA-N 309.453 4.886 0 1 DJAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2c2ccc(F)cc2)N3C)cc1 34658025 RYRHNOGQFYLMHQ-CGXNFDGLSA-N 309.428 4.868 0 1 DJAF CCCC[C@@H](CC)CNCc1coc(-c2ccc(OC)cc2)n1 72101130 XKIFOLOWPCIVEI-OAHLLOKOSA-N 316.445 4.656 0 1 DJAF CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)[C@H](c2ccccc2)C1 203840410 LXQRGXIVRWGBDB-KRWDZBQOSA-N 322.408 4.738 0 1 DJAF COC[C@]1(O)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238761150 BQFGIYIXNMIOIF-JFLLUYDKSA-N 320.517 4.797 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc3ncccc3c2[nH]1 587155442 LHMICONQRWFWPB-MRXNPFEDSA-N 321.355 4.780 0 1 DJAF COc1cc(C(=O)c2coc3ccc(Cl)cc23)ccc1C 587275456 AHYZPWWEJRZVFM-UHFFFAOYSA-N 300.741 4.634 0 1 DJAF Cc1cncc(C)c1-c1nc(-c2ccc(F)c(F)c2)cs1 587921946 DDOFNVXZKWISQQ-UHFFFAOYSA-N 302.349 4.767 0 1 DJAF CC/C(=C\c1nc2cc(F)cc(C(=O)O)c2[nH]1)c1ccc(C)cc1 587968916 WOLGJALOVBKLEJ-XYOKQWHBSA-N 324.355 4.659 0 1 DJAF Clc1ccc(-c2cnc3cnc(-c4cccs4)cn23)cc1 653752878 JEYUOIJNOMUUBQ-UHFFFAOYSA-N 311.797 4.778 0 1 DJAF FCC[C@@H]1CCC[C@@]12NCCc1cccc(-c3ccccc3)c12 962672542 YLAXDJKANNWCDI-GHTZIAJQSA-N 309.428 4.854 0 1 DJAF CNCC[C@@H](Oc1cccc2ccccc12)c1ccccc1C 13588072 ABARJWHHNCOEQT-OAQYLSRUSA-N 305.421 4.878 0 1 DJAF Fc1ncc([C@H]2C[C@@H]3N[C@H]2c2ccccc23)cc1-c1ccccc1 36079953 CZYVZKBXPYWXIG-HOJAQTOUSA-N 316.379 4.761 0 1 DJAF CCNC(=N)CCCCCCCCCCCCC(=N)NCC 45246018 PUTCZONAUAKYKN-UHFFFAOYSA-N 310.530 4.841 0 1 DJAF CCCCCNc1ncnc2c1nc(C(C)C)n2C[C@H](C)CC 82186821 BSXYRZKWSMSTBX-CQSZACIVSA-N 317.481 4.598 0 1 DJAF CN(c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1)C1CCCCC1 169363401 OWQFTFGHXKHFLC-ZWKOTPCHSA-N 310.441 4.853 0 1 DJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(Cl)c(C)c3[nH]2)cc1 586891766 VOCDLTSNAVFXQP-DIFFPNOSSA-N 314.816 4.670 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H]1CCC)CC2=O 587484437 RZOTZWYROAOYHC-DJJJIMSYSA-N 302.414 4.649 0 1 DJAF C[C@@H]1C[C@H]1c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587533701 SOXTYLANSMUKOL-RRBXVBTKSA-N 322.404 4.988 0 1 DJAF CC(=O)Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12 1857560864 QGSGSLIWDPYPSD-PKNBQFBNSA-N 323.779 4.984 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 3978254 AURFZBICLPNKBZ-BUYABIEASA-N 318.501 4.595 0 1 DJAF Cc1ccc(CO[C@@H](CCN(C)C)c2ccc(Cl)cc2)cc1 13684570 RWWAQQQCKBKDJJ-IBGZPJMESA-N 317.860 4.858 0 1 DJAF O=c1[nH]c2ccc(-c3ccc(F)c(Cl)c3)cc2n1C1CCC1 28463643 BSGCYBUIVUHEGG-UHFFFAOYSA-N 316.763 4.514 0 1 DJAF CC(C)=CCOc1cc(Nc2nccc(C)n2)ccc1Cl 28567984 VZOYNRPXSBLBAR-UHFFFAOYSA-N 303.793 4.527 0 1 DJAF Clc1ccc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1 29311425 ZCLSYVLIMBRYAJ-ROUUACIJSA-N 317.816 4.562 0 1 DJAF O=C1Nc2cc(Cl)ccc2/C1=C\c1cccc2ccccc12 38199595 FHSNUWRICMCRBO-LICLKQGHSA-N 305.764 4.986 0 1 DJAF C[C@H]1c2ccoc2C[C@H]2[C@@H]1CC[C@@]1(O)C(C)(C)CCC[C@]21C 86003145 UTKODYLDECQIFP-NTNYXWSSSA-N 302.458 4.913 0 1 DJAF CC(=O)c1c(C)cc2cccc(OCc3ccccc3)c2c1O 169343697 IXEYQUSXXQRNNI-UHFFFAOYSA-N 306.361 4.635 0 1 DJAF CC1=C2CC/C(C)=C\[C@@H](O)C/C(CO)=C/C[C@@H](CC1)C2(C)C 238788884 GCPPQPWPLQETFO-NYRGXHKJSA-N 304.474 4.539 0 1 DJAF Cc1nc(C)c(Cc2nc3cc(Cl)c(Cl)cc3[nH]2)s1 587012598 PUKGXXIFLZBIKL-UHFFFAOYSA-N 312.225 4.534 0 1 DJAF Fc1cccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12 587073553 LAJXIJYCCACYRM-UHFFFAOYSA-N 300.764 4.630 0 1 DJAF CCc1ccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2c1 587258571 NUPLKLIHKWFNFD-SFHVURJKSA-N 315.420 4.521 0 1 DJAF COc1ccc(-c2nc3cc(Cl)cc(C)c3[nH]2)c(OC)c1C 587788353 ZBTKZCDVPVGVMT-UHFFFAOYSA-N 316.788 4.517 0 1 DJAF CCC(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C 1857746711 KGADFQVWJHOWOJ-NTEUORMPSA-N 318.413 4.762 0 1 DJAF CC[C@@H](C)CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C 15924576 HMDZJAPFKZRDDQ-AEFFLSMTSA-N 301.478 4.621 0 3 DJAF C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@H]2C1 33831286 DDJITDJHDCLHOK-VAHIDXFOSA-N 316.441 4.617 0 1 DJAF biogenic,in-vitro Cc1ccc([C@H]2CC(=O)Nc3ccc4cc(C)ccc4c32)cc1 72171948 LWEKMYBEUVCTHN-GOSISDBHSA-N 301.389 4.931 0 1 DJAF C[C@@H]1CC2=Nc3ccccc3N[C@@H](c3ccccc3)C2=C(O)O1 101556026 BKAXXJUAKNRSHW-XIKOKIGWSA-N 306.365 4.504 0 1 DJAF CCCC[C@@H](COc1ccc(C(=O)O)cc1)Cc1ccccc1 103180387 VSUSLCXDDWFRSB-QGZVFWFLSA-N 312.409 4.813 0 1 DJAF Cc1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587048702 JNAOTLNIVXPNSJ-ZJUUUORDSA-N 318.207 4.844 0 1 DJAF Clc1ccnc2[nH]c(/C=C/c3cccc4ccccc34)nc12 587968720 OPNFMSYPKPKNHI-CMDGGOBGSA-N 305.768 4.935 0 1 DJAF CN(C/C=C/c1cccc(Cl)c1)Cc1cccc2cc[nH]c12 1772613609 MYASRGLLUGLRBK-GQCTYLIASA-N 310.828 4.967 0 1 DJAF CC(=O)Nc1ccccc1-c1cccc2c3c([nH]c12)CCCC3 1857642025 YIDJKPZHIUJKMK-UHFFFAOYSA-N 304.393 4.672 0 1 DJAF CC1=CCC[C@H](C)CC(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC1 2356538639 MCBCZGAOIAWLBI-LNKGRISISA-N 304.474 4.970 0 1 DJAF CN1/C(=C\C(=S)Nc2ccccc2)C(C)(C)c2ccccc21 12511981 PPYWMUJUBCIVKS-LGMDPLHJSA-N 308.450 4.737 0 3 DJAF CC1(C)CC(=O)[C@@H]2C(=Nc3ccccc3N[C@H]2c2cccs2)C1 4726808 MENYWKKZFQWSGT-ROUUACIJSA-N 324.449 4.993 0 1 DJAF COc1cc(NCc2ccc(NC(C)C)cc2)c2ncccc2c1 26495407 DBAAWNSCCNRPAD-UHFFFAOYSA-N 321.424 4.676 0 1 DJAF Cc1ccc2c(c1Cl)CN1CN2Cc2c1ccc(C)c2Cl 38275023 PJAJBQKNGHWSKZ-UHFFFAOYSA-N 319.235 4.908 0 1 DJAF c1cc(-c2cn3ccccc3n2)cc(-c2nc3ccccc3[nH]2)c1 73157605 GXKGMHZDCDTBEX-UHFFFAOYSA-N 310.360 4.545 0 1 DJAF Fc1ccc(-c2cc(N[C@H]3CCc4ccccc43)ncn2)c(F)c1 82160550 KKANFEHPAYWXGP-KRWDZBQOSA-N 323.346 4.521 0 1 DJAF COc1cc2nc([C@H](C)SCc3ccccc3)[nH]c2cc1F 586963904 RUOTWTWGICLKRX-NSHDSACASA-N 316.401 4.705 0 1 DJAF Brc1cscc1-c1cc2c3c(cccc3n1)CC2 587361484 UXYMDBIEMBULPZ-UHFFFAOYSA-N 316.223 4.824 0 1 DJAF CC[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508067 YIZAFIGGACPDCJ-NRFANRHFSA-N 324.395 4.975 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(F)c(F)cc2[nH]1 587950332 BECUNPWDDDWBKP-USBNGQNGSA-N 308.372 4.888 0 1 DJAF CC(C)c1cc(CC[C@@H]2C(=O)CCCC2(C)C)c(O)cc1O 1857636151 XEXXEXFDBLRHOC-OAHLLOKOSA-N 304.430 4.549 0 1 DJAF Cc1ccc(-c2csc([C@H](O)c3ccc(F)cc3)n2)cc1C 61904919 SOCSFODVVZBCSP-QGZVFWFLSA-N 313.397 4.648 0 3 DJAF C[C@@H]1CCC2=C(CCCC2(C)C)[C@]1(C)CCC1=CC(=O)O[C@@H]1O 14454502 QSRQARANMBXJAZ-ORPRQENYSA-N 318.457 4.511 0 1 DJAF biogenic C/C=C(/CC[C@H]1NCC[C@H]2c3ccccc3N[C@@H]21)[Si](C)(C)C 195516632 NSHWEQKTJYYKNJ-LMTZPLIISA-N 314.549 4.530 0 1 DJAF CCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12 473123255 URYYYAISYDBUJX-UHFFFAOYSA-N 321.804 4.761 0 1 DJAF CS[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532530 NTLXGBDGTIWTCM-HKUYNNGSSA-N 316.466 4.575 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CC=CCC2)N1 587824458 WXDDSWHKCSUKPH-GDLVEWKHSA-N 324.237 4.520 0 1 DJAF CC(C)Oc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1 587951191 KLYNNNRDUSZUJO-UHFFFAOYSA-N 322.408 4.948 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cccc(O)c2[nH]1 587952088 XVUOLUMRMYLWKX-LBPRGKRZSA-N 304.349 4.562 0 1 DJAF Cc1cc2c(cc1F)[C@](Cc1ccccc1)(CC(C)C)NCC2 962092992 OIIZHKIYQYNDCP-OAQYLSRUSA-N 311.444 4.764 0 1 DJAF Clc1ccc(-c2cn3nc(-c4ccccc4)nc3s2)cc1 1857649664 OYUFMNOKPVGJNR-UHFFFAOYSA-N 311.797 4.778 0 1 DJAF COc1ccc2c(c1O)CC[C@]21SCc2ccccc2S1 2356284216 SFYYWOZHBOOTHL-QGZVFWFLSA-N 316.447 4.539 0 1 DJAF CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 28571473 PXASTWDWEDJFAW-SJCJKPOMSA-N 322.235 4.885 0 1 DJAF C[C@@H](c1cc2ccccc2s1)N(O)C(=O)Nc1ccccc1 29570783 SVOXFHOMJKEDGJ-LBPRGKRZSA-N 312.394 4.886 0 1 DJAF c1cc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)ccn1 34004605 ZJSMMFIYHRWIPU-VQIMIIECSA-N 310.466 4.922 0 1 DJAF Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCCC2 73196089 UFUWYVATVCSJEP-UHFFFAOYSA-N 312.800 4.999 0 1 DJAF FC(F)(F)c1ccc(-c2ccc3c(c2)C[C@@H]2CNC[C@@H]3C2)cc1 101022509 UOODLUFDPIXJIH-LRDDRELGSA-N 317.354 4.622 0 1 DJAF C/C(=C/C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]21CO1 238754746 AHTWDRQYHUGSCT-NDXSPJDJSA-N 320.473 4.809 0 1 DJAF CC1=CC[C@]2(C[C@@H]1O)[C@@H](C)CC[C@@H]2[C@H](C)CCC[C@H](C)CO 238763196 RTPUPMHNIUUWNY-BVTPCJTOSA-N 308.506 4.555 0 1 DJAF COc1ccccc1-n1cnc2cc(Nc3ccccc3)ccc21 473086038 ADFOIMLJAFKETB-UHFFFAOYSA-N 315.376 4.778 0 1 DJAF CC(C)(Cl)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587008935 SHRHTCLZYNBFOU-UHFFFAOYSA-N 300.789 4.616 0 1 DJAF O=C1C[C@@]2(CCC[C@H]2CCCF)Oc2c1ccc1c2CCCC1 587501257 BBJUKSQHCYZKBP-MGPUTAFESA-N 316.416 4.819 0 1 DJAF Cc1ccc(OCc2nc(-c3cc(F)ccc3F)cs2)cc1 587922215 MZQLMZTZYSLQIH-UHFFFAOYSA-N 317.360 4.976 0 1 DJAF CC/C(C)=C(/N)C[C@]1(C)NCCc2cc(-c3ccccc3)ccc21 962663993 FKWXQNXIKUMBDY-CIPTZOQDSA-N 320.480 4.747 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@@H]2[C@H](CC1)C2(C)C 2356412534 SLRZCXNZPMUKSC-VSZNYVQBSA-N 304.474 4.681 0 1 DJAF Cc1ccc(-c2c(O)[nH]c3cc(Cl)cc(Cl)c3c2=O)cc1 13727258 DZTJUPACBLYKGU-UHFFFAOYSA-N 320.175 4.516 0 1 DJAF Clc1ccc(Nc2nccs2)cc1OCc1ccoc1 28568081 AUOQDOXUXUULLN-UHFFFAOYSA-N 306.774 4.712 0 1 DJAF CC1(C)C[C@H](O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]2C1 29483024 FSEVJOAEQZAUQH-RVDAZCDBSA-N 314.469 4.635 0 1 DJAF C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O 35875795 JPMPZOSFYWJSOX-QPWUGHHJSA-N 318.844 4.861 0 1 DJAF COc1ccc([C@](C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1 38538133 CLWPGAGULOCRHB-CMQXMCPJSA-N 300.442 4.986 0 1 DJAF CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1 66260052 PUKKVPIASROPEL-UHFFFAOYSA-N 317.801 4.856 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C 85768003 MFDMMMJTMZRMFM-JNAXZKDPSA-N 314.425 4.537 0 1 DJAF CC[C@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 100827392 OEPZGYKIBZAXIN-IUCAKERBSA-N 311.303 4.510 0 1 DJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 238757425 LAGHKRLLDKVJHS-FHXVVSRQSA-N 322.489 4.647 0 1 DJAF CC(C)(C)c1cccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c12 586880865 TZJSVJZJXLBYFL-VAWYXSNFSA-N 320.392 4.729 0 1 DJAF COc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cc1C 587028316 QTPQTLTZOXUKBU-UHFFFAOYSA-N 321.405 4.670 0 1 DJAF Clc1ccc(CC2(c3nc4ccnc(Cl)c4[nH]3)CC2)cc1 587073603 MBHYACBQEMTIIT-UHFFFAOYSA-N 318.207 4.539 0 1 DJAF Fc1ccc2c(-c3nc4c(Cl)c(Cl)cnc4[nH]3)coc2c1 587174147 FGNRTMTVLZGBSU-UHFFFAOYSA-N 322.126 4.817 0 1 DJAF COc1ccc(NC(C)(C)c2nc3ccc(C)c(C)c3[nH]2)cc1 587201566 SLGPBHILBWKNHP-UHFFFAOYSA-N 309.413 4.536 0 1 DJAF C[C@]1([C@@H]2CCCS2)NCCc2cccc(-c3ccccc3)c21 962665069 IWCGNFJHDRJSEK-AZUAARDMSA-N 309.478 4.610 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@@]2(CO)C(C)=CCC[C@@H]21 2356784726 PVBKHWHXNRGSBL-RARDXLECSA-N 320.473 4.569 0 1 DJAF Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)O)cc21 1492276 MYLJUTRJQNTPBA-UHFFFAOYSA-N 309.365 4.794 0 1 DJAF CN1[C@@H](CCc2ccccc2)C=CC[C@H]1CCc1ccccc1 13671748 GJJYZRACNSYYMB-YADHBBJMSA-N 305.465 4.881 0 1 DJAF C[C@H](C(=O)O)c1ccc(Cc2ccc(F)cc2)c2ccccc12 26580341 KDXOWJPNWSWNAA-ZDUSSCGKSA-N 308.352 4.758 0 1 DJAF CC/C=C\[C@@H](O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O 32821807 UDXLGBLAJBYLSZ-WEOHFMCBSA-N 318.457 4.964 0 1 DJAF endogenous,in-man CC1(C)[C@@H](c2nnc(-c3cccs3)o2)[C@@H]1C=C(Cl)Cl 39175983 OOAJKRNXFWTPLO-OIBJUYFYSA-N 315.225 4.857 0 1 DJAF COc1cc(-c2c(C)c(C)cc3cc(O)c(OC)cc23)ccc1O 238762766 VTKRSFMVKGHUME-UHFFFAOYSA-N 324.376 4.552 0 1 DJAF Clc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1Cl 586882718 AJEIIAOJQBKFBJ-MLQVYSHPSA-N 322.239 4.733 0 1 DJAF Clc1cnc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1Cl 586885008 SOKWIKFTBAQOHK-DGIRIXITSA-N 322.239 4.733 0 1 DJAF CC[C@H](C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991420 MFGNNRHIEAJUCK-NSHDSACASA-N 303.361 4.665 0 1 DJAF Cc1cc(C)cc(OCc2nc3ccc4c(c3[nH]2)CCCC4)c1 587565175 ZUGUEMABFCQVNP-UHFFFAOYSA-N 306.409 4.638 0 1 DJAF CCc1ccc2nc([C@H]3C[C@@]3(C)c3ccccc3OC)[nH]c2c1 587929406 IWPHJYUDOYLXIS-QRWLVFNGSA-N 306.409 4.579 0 1 DJAF COc1cc(O)cc(CC=C(C)CCC=C(C)C)c1C(C)=O 2356421421 JUCDMGAOGQOSAG-UHFFFAOYSA-N 302.414 4.839 0 1 DJAF COc1cc(O)cc(C=Cc2ccc(OCC=C(C)C)cc2)c1 2356422940 ZBYIJOYMZCXIFJ-UHFFFAOYSA-N 310.393 4.916 0 1 DJAF C=CC(C)=CC[C@H]1[C@]2(C)CCC[C@](C)(OC)[C@H]2CC[C@@]1(C)O 2356619982 AUWQRTXEPNHMRJ-FSGKZVOOSA-N 306.490 4.881 0 1 DJAF COc1ccc2c(c1)C(=C1CCN(C)CC1)c1ccccc1C=C2 1493055 RVIQTNWWCDPGAC-UHFFFAOYSA-N 317.432 4.707 0 1 DJAF S=c1sc2c(Cl)nc(Cl)nc2n1-c1ccccc1 1632221 GYEBXKRPTRUWGB-UHFFFAOYSA-N 314.222 4.518 0 1 DJAF CC1(C)C=Cc2c(cc(O)cc2-c2cc3ccc(O)cc3o2)O1 14610057 GDSYWTBPYYYLLE-UHFFFAOYSA-N 308.333 4.695 0 1 DJAF endogenous,in-man c1ccc([C@@H]2CCC[C@H]3c4[nH]c5ccccc5c4CCN23)cc1 28567560 ZPEMCDCOAWNLMW-PMACEKPBSA-N 302.421 4.992 0 1 DJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@H]21 33986361 AAIHVZNCFQTVCA-OWCLPIDISA-N 318.457 4.541 0 1 DJAF Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4occc4C)cc32)[nH]1 45369727 ORFSHJKFXCCOCT-YBEGLDIGSA-N 318.376 4.693 0 1 DJAF Cc1nccc2[nH]c([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc12 587051854 UOCRPKNOSJFAQA-ZJUUUORDSA-N 318.207 4.844 0 1 DJAF Cc1ccc(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)cc1N 587250125 HXICYXQUHBPWNS-UHFFFAOYSA-N 307.441 4.536 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc3ccccc13)O2 587405498 LQCZNNKRUODIEL-OAQYLSRUSA-N 317.388 4.611 0 1 DJAF CCCCCC[C@@]1(c2ccccc2)NCCc2c(C)ccnc21 963067317 JGRWKEYYZJHRHV-NRFANRHFSA-N 308.469 4.750 0 1 DJAF CC1=CC=C(C(C)C)[C@H](O)CC(C)=CCC[C@](C)(O)C=CC1 2356466317 AQVHYEBSJKJJQJ-WOJBJXKFSA-N 304.474 4.704 0 1 DJAF COc1ccc(/C=C/c2cc(=O)c3cc(Cl)ccc3o2)cc1 207838 SJBCQQFJADKYMN-XBXARRHUSA-N 312.752 4.625 0 3 DJAF CC[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(C)O)[C@@H]2CCc3cc(O)ccc3[C@@H]12 6424656 NMAMXUWRFJFECP-QDOXYTLXSA-N 314.469 4.635 0 1 DJAF Oc1ccc(-c2nc3cc(O)cc(-c4cccs4)c3o2)cc1 13583730 NWLIKAKSXLGUIS-UHFFFAOYSA-N 309.346 4.635 0 1 DJAF COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1O 40873486 DPROZTOPRHLDGW-ARJAWSKDSA-N 312.390 4.795 0 1 DJAF CCO[C@H](c1ccccc1)[C@@H](SC(C)(C)C)n1ccnc1 45365350 BIKWZCDSFLMJNE-HZPDHXFCSA-N 304.459 4.691 0 1 DJAF OC1=C2C(=Nc3ccccc3S[C@@H]2c2ccc(F)cc2)CO1 100643793 PZDVUAPREXOHTN-MRXNPFEDSA-N 313.353 4.545 0 1 DJAF CC1(C)C=Cc2cc3c(cc2O1)Oc1cc(O)ccc1C(O)=C3 101343568 TXULNQUFMRLPMY-UHFFFAOYSA-N 308.333 4.738 0 1 DJAF CC(C)(C)c1nc2sc3ccccc3n2c1Br 101957980 PHBHTDPWCURIJM-UHFFFAOYSA-N 309.232 4.609 0 1 DJAF CC(C)(C)C1=NN(c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)C1 299832765 STZYGAWACKKVRL-QGZVFWFLSA-N 312.388 4.885 0 1 DJAF Clc1ccc(CC2(c3nc4cc(Cl)ncc4[nH]3)CC2)cc1 587073254 ITZLKHQQCQCQJK-UHFFFAOYSA-N 318.207 4.539 0 1 DJAF Fc1ccc2c(-c3nc4cc(Cl)c(F)cc4[nH]3)coc2c1 587175848 XCKPGXNGWQZEIR-UHFFFAOYSA-N 304.683 4.908 0 1 DJAF CCC(CC)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819161 LNRQHESGLUVUQQ-BJOHPYRUSA-N 314.242 4.600 0 1 DJAF COc1ccc2c(c1)[C@@H](C[C@@H](C)C(F)(F)F)N(C(C)C)CC2 962096846 ZYGOHIGKBBOAPM-MLGOLLRUSA-N 315.379 4.591 0 1 DJAF C[C@@H]1c2ccccc2C[C@@]2(C)c3[nH]c4ccccc4c3CCN12 2356285091 MWDNQZGEYJXHIY-SZNDQCEHSA-N 302.421 4.559 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C 29342701 FAFCMRWYAIRVDU-CSMRHZIVSA-N 316.485 4.515 0 1 DJAF CC(C)[C@H]1CC[C@H]2[C@]1(C)CC[C@@]13CC[C@@](C)(OC1=O)[C@@H]1C[C@@]213 95909702 PVBHKDWHAKOECD-HMJFWSPYSA-N 302.458 4.571 0 1 DJAF biogenic,in-vitro Cc1ccccc1O[C@@H](c1ccc(Cl)c(Cl)c1)C1CNC1 150091346 JGBYRFBDSGMUKB-KRWDZBQOSA-N 322.235 4.641 0 1 DJAF c1ccc2c(c1)ncc1nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586888336 IPVSBDKYOVJHSS-UYVPSMGWSA-N 303.409 4.579 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cncc(C)c4[nH]3)c(C)s2)cc1 587011628 AWUIZBNWIWSTIG-UHFFFAOYSA-N 320.421 4.674 0 1 DJAF COc1cc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2cc1C 587033804 NHNWYFAQJZVRGO-SNVBAGLBSA-N 312.438 4.733 0 1 DJAF CCc1nc2c(C)ccc3c2c(c1CC)-c1ccccc1C3=O 587099389 HAABGJUFAMBTKE-UHFFFAOYSA-N 301.389 4.879 0 1 DJAF Fc1ccccc1CCc1nc2ccc(C(F)(F)F)cc2[nH]1 587150500 SEWQOCRNSYSGNL-UHFFFAOYSA-N 308.278 4.506 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cnc4ccccc4c3[nH]2)c1 587160959 JDCZJQGYWQHMJW-LSDHHAIUSA-N 303.340 4.521 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H]1CCC(C)=C(C)C1)CC2=O 587486296 XKPXLKWGPCIABO-AUUYWEPGSA-N 314.425 4.815 0 1 DJAF CC(C)(C)n1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587512538 OTEFUQXOALCJLX-IBGZPJMESA-N 323.436 4.828 0 1 DJAF CCc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587531889 NFJOUSCXXDZHOP-QGZVFWFLSA-N 312.434 4.896 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(C(=O)NC)c2c1 587640888 CLRZUEMFPHSNDL-CYBMUJFWSA-N 306.409 4.708 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(Cl)ccnc2[nH]1 587952245 NJPATOCTICLHSY-MDZLAQPJSA-N 307.825 4.658 0 1 DJAF FCC[C@H]1CCC[C@]12NCCc1cccc(-c3ccccc3)c12 962672544 YLAXDJKANNWCDI-NQIIRXRSSA-N 309.428 4.854 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@](C)(C[C@H](O)[C@H]3C(C)(C)CCC[C@]32C)O1 2356395103 LNAOVKVRRZWZJC-BGZMIMFDSA-N 306.490 4.714 0 1 DJAF O=C(O)/C=C/c1ccc(-c2ccc(O)c(-c3ccccc3)c2)cc1 13648527 ZMQJTJNYMBHSHR-MDWZMJQESA-N 316.356 4.824 0 1 DJAF CC(C)=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21 13740512 HOMGCJQPMMXIQO-GDBMZVCRSA-N 320.274 4.519 0 1 DJAF COC(C)(C)CCC[C@@H](C)C/C=C/C(C)=C/C(=O)OC1CC1 29317326 AWSDZFZHEJYTNK-WIGLODAUSA-N 308.462 4.816 0 1 DJAF c1ccc(CNCCCCCCCNCc2ccccc2)cc1 34385098 JNANGTRXMKKTHY-UHFFFAOYSA-N 310.485 4.517 0 1 DJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CCC(=O)O 38782235 WCYZCZJVHJQBLH-LRUHSSMMSA-N 322.445 4.814 0 1 DJAF Nc1ccccc1Nc1ccc2c(c1)Oc1ccccc1CC2=O 49089854 FQDAPUPFZZBIJR-UHFFFAOYSA-N 316.360 4.544 0 1 DJAF Cn1c2ccccc2c2c3c(ccc21)CN(c1ccccc1)CO3 49807906 GTBFJAOUCRAHMB-UHFFFAOYSA-N 314.388 4.688 0 1 DJAF COc1cc(Cl)ccc1C(=S)Nc1ccc(Cl)cc1 84740245 WONLRVNARIOGHJ-UHFFFAOYSA-N 312.221 4.790 0 1 DJAF COc1ccc2oc3ncc(OC)c(-c4ccccc4)c3c2c1 95553576 NZVUFAIPCRAJSL-UHFFFAOYSA-N 305.333 4.665 0 1 DJAF COc1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587097737 JZCDKPMRPBAFPO-JTQLQIEISA-N 320.314 4.742 0 1 DJAF Fc1ccc2c(-c3nc4cc(F)c(F)c(F)c4[nH]3)coc2c1 587175089 PGOPLOGEXDOESZ-UHFFFAOYSA-N 306.218 4.533 0 1 DJAF Cc1cccc2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587229909 LPEJMMVTUPUQJS-UHFFFAOYSA-N 314.392 4.545 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3cc(C)c(C)cc3o1)O2 587407865 FKZVWQKXWFZJPE-IBGZPJMESA-N 321.376 4.647 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(-c3ccco3)c1)O2 587412046 LSECCNRTUIKIAA-LJQANCHMSA-N 319.360 4.544 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2cc(Br)cnc2[nH]1 587968147 PJGCONSDHRIDIG-XFFZJAGNSA-N 320.234 4.870 0 1 DJAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@](O)(C(C)(C)O)[C@@H]2CC1 2356555006 FRFOGWIJWVRMIV-ONCXSQPRSA-N 306.490 4.617 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C 11592574 ORNBQBCIOKFOEO-CSHZPLHDSA-N 316.485 4.515 0 1 DJAF CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)(O)O 13507256 ALEWCKXBHSDCCT-FBXUGWQNSA-N 302.351 4.515 0 1 DJAF in-vitro CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(OC)c21 13835647 LYOGLLHWAGMJNE-SWLSCSKDSA-N 322.235 4.798 0 1 DJAF CCCCC[C@@H]1CCCC[C@@H]1N(C)c1ncnc2[nH]ccc12 66252272 RZSNEVHHIPCCOX-ZBFHGGJFSA-N 300.450 4.533 0 1 DJAF Cc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)cc1 72141495 JZNKKIJVQAGYIN-UHFFFAOYSA-N 322.452 4.708 0 1 DJAF C/C1=C/[C@H](O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C/CC1 90628626 RIVKDDXPCFBMOV-PAKBLTCFSA-N 306.490 4.783 0 1 DJAF O=C(O)CCCCCC[C@H]1[C@@H](c2cccnc2)[C@@H]2CC[C@@H]1C2 100021551 SMSRXWFVIGHRDT-FXRXJOCMSA-N 301.430 4.637 0 1 DJAF Fc1cncc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587176908 JMNGZDBOMXAZHZ-UHFFFAOYSA-N 305.312 4.556 0 1 DJAF O=C1c2ccccc2-c2cc(-c3ccc(O)cc3)nc3cccc1c23 587206735 MAGAFGBRNCMBFZ-UHFFFAOYSA-N 323.351 4.819 0 1 DJAF CCCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813486 OBWDPVQNOBKCCB-MEBBXXQBSA-N 314.242 4.528 0 1 DJAF COc1ccc(CN2c3ccccc3Oc3ccccc32)cc1O 1772624384 OLYTUCNFINETKK-UHFFFAOYSA-N 319.360 4.845 0 1 DJAF CC(=O)c1ccc(OCc2ccccn2)c(-c2cccc(C)c2)c1 1857773979 ZRRGEKOWEXFRTF-UHFFFAOYSA-N 317.388 4.839 0 1 DJAF CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1C(C)(C)C(=O)CC[C@@]21C 2356807911 YHADTDKGWJAAEL-HLIPFELVSA-N 300.442 4.510 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)C[C@H](O)CC(C)(C)[C@@H]1CC2 12153692 PRYXPGFZVGZNBL-WNYOCNMUSA-N 302.458 4.517 0 1 DJAF biogenic C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CO2 13652279 FJMDSJZMGVIAPD-JLHYYAGUSA-N 308.377 4.615 0 1 DJAF Oc1ccc([C@@H]2CCN(CCCCCc3ccccc3)C2)cc1 13805796 RLJRNRGUFOJGBB-HXUWFJFHSA-N 309.453 4.595 0 1 DJAF COc1ccc2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O 14506933 VQBWFYNSXWMURP-FQEVSTJZSA-N 322.404 4.910 0 1 DJAF biogenic CCC/C(Br)=C/C=C/CC[C@H]1C[C@@H]1CCC(=O)O 14585398 XSRLEFWNCQOETJ-SULJWLEGSA-N 315.251 4.903 0 1 DJAF Fc1ccc(-c2ccc3cc(Cn4ccnc4)ccc3c2)cc1 28979149 OODPRSAKSBGMAG-UHFFFAOYSA-N 302.352 4.891 0 1 DJAF Cc1cc(Cl)ccc1[C@](C)(O)c1nc2ccccc2s1 64549218 DTSMWLQTKIUCPK-INIZCTEOSA-N 303.814 4.514 0 1 DJAF Oc1c2c(c(O)n1-c1ccc(Cl)c(Cl)c1)[C@H]1C=C[C@H]2CC1 169718552 CHJOKLUFTOPHJO-IUCAKERBSA-N 322.191 4.726 0 1 DJAF CC(=O)n1c2ccccc2c2cc(-c3ccc(Cl)cc3)nnc21 221000077 ZFJVVVQVNFCONL-UHFFFAOYSA-N 321.767 4.565 0 1 DJAF Cc1ccccc1Nc1ncnc2ccc(-c3cncs3)cc12 299852865 YNCGIHNGHPENEQ-UHFFFAOYSA-N 318.405 4.805 0 1 DJAF Fc1cc2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc2cc1Cl 586889290 MDTOQLCZNJLZHB-KPZWWZAWSA-N 312.775 4.727 0 1 DJAF CC1(C)COc2c(-c3nc4cc(Cl)c(F)cc4[nH]3)cccc21 586913064 ZUAGZVUMPWGODK-UHFFFAOYSA-N 316.763 4.692 0 1 DJAF Cc1ccc(/C=C/c2nc3ccc4ncccc4c3[nH]2)cc1F 587146760 VOFZNESCXGCIMX-RMKNXTFCSA-N 303.340 4.729 0 1 DJAF CC[C@@]1(Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523327 LGNJRGFKVPLQMF-JOCHJYFZSA-N 320.432 4.922 0 1 DJAF CCCOc1cccc(Cc2nc3cccc(Cl)c3[nH]2)c1 587567140 FEUNEPSZORZONX-UHFFFAOYSA-N 300.789 4.596 0 1 DJAF Clc1cccc(-c2csc(-c3ccc4nonc4c3)n2)c1 587921469 YHVHHRFXKUYUNC-UHFFFAOYSA-N 313.769 4.667 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1ccc2ncsc2c1 963099987 KDIKZBQTFLBNFC-KXBFYZLASA-N 324.424 4.545 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 2356405764 DBYRRXHVPLYICE-SXLOBPIMSA-N 316.441 4.611 0 1 DJAF CCC=CCC=CCC=CCC=CC[C@]1(OC)C=CC(=O)O1 2356563415 BFLDYOKWEGYFDC-LJQANCHMSA-N 302.414 4.637 0 1 DJAF C[C@]1(C2CCCCC2)O[C@@]2(C3CCCCC3)CC[C@H]1[C@@H](N)C2 2356737956 NMPKLEXXSBJBOW-HAGHYFMRSA-N 305.506 4.802 0 1 DJAF CC1=CCCC(C)=CC[C@H]([C@](C)(O)CO)CCC(C)=CCC1 2356760314 XBRPQQXIJUFQAC-VQTJNVASSA-N 306.490 4.929 0 1 DJAF C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1 15156365 GYQICJPGOHABHH-SIKIZQCASA-N 314.425 4.528 0 1 DJAF biogenic COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@@H]1C2 100825133 WOUIJACXIRZSFY-MWLCHTKSSA-N 311.208 4.740 0 1 DJAF COc1ccc2c(c1)cc(C(C)C)n2Cc1cccc(C(=O)O)c1 169701307 FKLJEPXIZZTAMS-UHFFFAOYSA-N 323.392 4.520 0 1 DJAF Fc1cccc(-c2nc3ccc(F)c(F)c3[nH]2)c1C(F)(F)F 587098050 PWJVSHYNTFAGRB-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF Oc1cccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c12 587146043 WYHNBJKNFYGDIR-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)ccc1C)CC2=O 587478638 GXKGTOSWVVMPIL-LJQANCHMSA-N 310.393 4.668 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)c(C)s1)CC2=O 587493952 UVKFATFRMHOLOV-INIZCTEOSA-N 316.422 4.730 0 1 DJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(F)cc1Cl 587638307 WFWIAODYVWTRAK-UHFFFAOYSA-N 303.720 4.634 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3cc(Cl)c(F)cc3[nH]2)c1 587931867 PADGKORLCMEOJM-JTQLQIEISA-N 318.779 4.710 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@H]2[C@@]1(C)C=Cc1ccoc1 2356441899 HWMVTXTZQHRLDO-PEFDPPPMSA-N 312.409 4.932 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@@H]2[C@]1(C)C=Cc1ccoc1 2356441901 HWMVTXTZQHRLDO-SJFSSXKUSA-N 312.409 4.932 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@@H](C(C)C)C[C@@H](O)C(C)=CCC1 2356465682 DFSPZTIKYKYOMU-AQNXPRMDSA-N 306.490 4.783 0 1 DJAF Fc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1 8536638 MAWRDJKYIIEEBO-UHFFFAOYSA-N 315.351 4.945 0 1 DJAF Cc1nc(N2[C@@H](C)CCC[C@@H]2C)c2[nH]c(-c3ccccc3)cc2n1 27431069 XRMBHXZDIZLUCJ-KBPBESRZSA-N 320.440 4.701 0 1 DJAF Cc1ccc(Oc2c(Cl)cccc2CC(=O)O)c(Cl)c1 28766100 VEGGAIQBUDZUFA-UHFFFAOYSA-N 311.164 4.721 0 1 DJAF C[C@@H](CN1CCCCC1)c1cccc(C(=O)c2ccccc2)c1 29411883 QHUIDXGYLJABPY-KRWDZBQOSA-N 307.437 4.507 0 1 DJAF Cc1ccc(-c2nc(CNC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)co2)cc1 72185034 VTXUQEBZXUWPIV-LNLFQRSKSA-N 324.468 4.812 0 1 DJAF COc1ccccc1-c1cc2cc(Cl)cc(Cl)c2oc1=O 299821634 LDZWKLMXCUDMMT-UHFFFAOYSA-N 321.159 4.775 0 1 DJAF C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)O 299836720 HSPKTTDVALANJO-JWWIWJDOSA-N 322.489 4.649 0 1 DJAF Cc1cnc(Cl)c2[nH]c([C@@H](C)SCc3ccccc3)nc12 586962304 CWAWUMLXLARTEG-LLVKDONJSA-N 317.845 4.914 0 1 DJAF Oc1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051570 UDDGQDFLCLSUTI-ZJUUUORDSA-N 319.191 4.846 0 1 DJAF Cc1cc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2cc1C 587080760 PGXAOGNIHOLGCE-UHFFFAOYSA-N 309.800 4.836 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(c3ccccc3)CC1)O2 587408250 OLAMQJSBNXPRIZ-UHFFFAOYSA-N 321.420 4.639 0 1 DJAF Cc1ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2c1C 587971199 VZEOJMKJPSUSIM-UHFFFAOYSA-N 318.420 4.609 0 1 DJAF CC1=CCC[C@H](C)C(=O)C[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2CC1 2356522450 HPQXZKOVWDKSKC-LJCCNALRSA-N 306.490 4.905 0 1 DJAF CCc1c(-c2ccccc2F)ncn1CCc1ccccc1OC 198627871 AHDNDVMZNZBTFN-UHFFFAOYSA-N 324.399 4.503 0 3 DJAF C[C@@H](c1ccc(O)cc1)[C@H](CC(F)(F)F)c1ccc(O)cc1 2135 KTUJPJJUMKZGCV-ZBEGNZNMSA-N 310.315 4.938 0 1 DJAF in-man CN(C)[C@@H]1C[C@@H](c2ccc(Br)cc2)c2ccccc21 5965157 FAVRAXVBHORDCR-DLBZAZTESA-N 316.242 4.587 0 1 DJAF O=C(NC1CCCCC1)Oc1cccc(-c2ccc(F)cc2)c1 13583459 ANJQWPMAAXJPDQ-UHFFFAOYSA-N 313.372 4.914 0 1 DJAF CCN(CC)CCC[C@@H](C)Nc1nccc2c1[nH]c1ccccc12 28384949 DTHGFKHEEQPYKU-OAHLLOKOSA-N 324.472 4.639 0 1 DJAF CCc1nc(C)cn1Cc1coc(-c2cccc3ccccc23)n1 72181075 FNLNVVGTQHRYQW-UHFFFAOYSA-N 317.392 4.610 0 1 DJAF CCCCC/C=C/C=C1/C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 87528771 WPAYHTRLEHKDHP-UBEAGDKLSA-N 318.457 4.797 0 1 DJAF in-vitro CC(=O)c1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c1 587085538 YSFWZCMZDSGYAC-UHFFFAOYSA-N 321.767 4.634 0 1 DJAF Cc1ccc(C)c2[nH]c([C@@H](C)Oc3ccc(F)c(F)c3)nc12 587151066 PNKWXZPHVHIRKA-LLVKDONJSA-N 302.324 4.598 0 1 DJAF Clc1ccnc2[nH]c(/C=C\c3cccc4ccccc34)nc12 587968721 OPNFMSYPKPKNHI-HJWRWDBZSA-N 305.768 4.935 0 1 DJAF CC(C)(C)c1cc(C(=O)c2ccsc2)cc2c1OCC2(C)C 22600 QPPOYXKYTIHRMX-UHFFFAOYSA-N 314.450 4.947 0 1 DJAF c1ccc2c3c([nH]c2c1)[C@]12CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC2 1481749 MMGJNINGVUMRFI-DWLFOUALSA-N 320.480 4.636 0 1 DJAF in-man COc1cc(/C=C\C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1 13373452 NLLRTVRDMOKHDF-BKSOJIHSSA-N 308.377 4.711 0 1 DJAF in-vitro CSc1sc(-c2cncs2)c2c1C(=O)CC(C)(C)C2 13520417 WDBDNAQYXVEMIT-UHFFFAOYSA-N 309.481 4.749 0 1 DJAF CCCNCCc1oc2ccccc2c1CCc1ccccc1 13529388 OOTYNTFFQFPCKM-UHFFFAOYSA-N 307.437 4.760 0 1 DJAF Clc1ccccc1-c1nc(CN[C@@H]2CCc3ccccc32)co1 72186248 GSICPKOEXUVESE-GOSISDBHSA-N 324.811 4.772 0 1 DJAF Cc1cccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c12 586897974 CASYMPRTKSNZHB-UHFFFAOYSA-N 300.361 4.911 0 1 DJAF C=Cc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525374 OPILHRBRUKNASO-HXUWFJFHSA-N 304.389 4.915 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3cccc(O)c3[nH]2)cc1 587565329 BCEIMBQVIGPODZ-UHFFFAOYSA-N 310.397 4.535 0 1 DJAF CC(C)(C)c1cccc2nc(CCOCc3ccccc3)[nH]c12 587566253 CJKVXWJRHKPSCY-UHFFFAOYSA-N 308.425 4.620 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccn3)c(C(=O)OC)c2c1 587644339 VPHVKKLFUCUITC-GFCCVEGCSA-N 308.381 4.530 0 1 DJAF O=C(CCc1ccc(-c2ccccc2Cl)cc1)N1CCCC1 1857564827 ZPBVDNRLTZFFAC-UHFFFAOYSA-N 313.828 4.562 0 1 DJAF CCN(CC)CCC1=C([C@@H](C)c2ccccn2)c2ccccc2C1 13493476 SZXDNUASCUAYNA-KRWDZBQOSA-N 320.480 4.927 0 1 DJAF O=C(O)[C@@H](Oc1ccccc1)c1ccc(Oc2ccccc2)cc1 39242738 FFHUEHHBRQTONH-IBGZPJMESA-N 320.344 4.684 0 1 DJAF [18F]CC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 102897702 LDFPQKADFLEDQV-KVAIPTCXSA-N 324.430 4.609 0 1 DJAF CCC(CC)Cc1ccc(OC[C@H](C)OC(=O)NC(C)C)cc1 103184649 UVCBTACGHXDHBU-HNNXBMFYSA-N 321.461 4.567 0 1 DJAF Cc1ncncc1-c1ccnc2c(-c3ccc(F)cc3)csc12 205214021 UWFKOUNTHXICQL-UHFFFAOYSA-N 321.380 4.868 0 1 DJAF C=C/C(C)=C/C[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(OC)CCC[C@@]12C 238781385 AUWQRTXEPNHMRJ-YRJYPLJSSA-N 306.490 4.881 0 1 DJAF Oc1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051566 UDDGQDFLCLSUTI-NXEZZACHSA-N 319.191 4.846 0 1 DJAF CC(C)Oc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1 587062796 WCZROWXLGFBSFC-UHFFFAOYSA-N 315.804 4.616 0 1 DJAF Cc1cnc2nc(-c3ccncc3-c3ccc(Cl)cc3)[nH]c2c1 587075387 CLYCEBGDBFOKNB-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1 587084628 DVEPXKSNDDRQEL-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Fc1ccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1F 587144818 BUOIBFQLNOKQCN-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2ccc(F)c(C)c2[nH]1 587156246 RJURBQXLNZHBMT-AWEZNQCLSA-N 302.324 4.680 0 1 DJAF COc1ccccc1Nc1ccccc1-c1nc2ccccc2[nH]1 587240672 NVQCEXNAUJIWMH-UHFFFAOYSA-N 315.376 4.982 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](C(C)(C)C)CC1)O2 587403027 BVGMBPMGCBBYJZ-JLTOFOAXSA-N 315.457 4.908 0 1 DJAF COc1cccc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587958458 DLNGMFYTTOXYQX-UHFFFAOYSA-N 314.388 4.829 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)Cc1ccc(C)cn1 963235687 XFYLXULMYNHRRJ-UTKZUKDTSA-N 308.469 4.505 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@]21CS1 4026543 DBMAUQKFWFYPTE-MKOCOSAPSA-N 318.526 4.796 0 1 DJAF biogenic CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1c1ccccc1 13600209 WKEHLPNSFZPZMG-OAQYLSRUSA-N 312.416 4.668 0 1 DJAF COc1ccc(C=O)cc1Oc1ccnc2cc(Cl)ccc12 15209665 WEZHUZCCXQAMCF-UHFFFAOYSA-N 313.740 4.502 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)CCN[C@H]3Cc1ccc(C)c(C)c1 26675210 DTCPBMNVODXPJH-FQEVSTJZSA-N 304.437 4.523 0 1 DJAF CN(C)CCSC1=Cc2ccccc2Sc2ccccc21 39291679 VOEHVCNOLCEKGF-UHFFFAOYSA-N 313.491 4.944 0 1 DJAF C/C(=C\CO)CC[C@@H]1[C@H]2CCCC(C)(C)[C@@]2(C)CC[C@@]1(C)O 238782199 PSLCTZOBRFAUNH-HHQLMWAKSA-N 308.506 4.699 0 1 DJAF C/C=C(\C)[C@@H]1C[C@H]2[C@@](C)(CC[C@@]3(O)C(C)(C)CCC[C@]23C)O1 473090835 PRXLAXXNBQWPLU-WZKZGEMGSA-N 306.490 4.858 0 1 DJAF Cc1ccc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2c1 587095676 QAGSEGMQITVFIO-UHFFFAOYSA-N 304.315 4.789 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc4ncccc4c3[nH]2)c1 587161885 SIXSJHOAQQFSGQ-GJZGRUSLSA-N 303.340 4.521 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3C[C@H]1C3(C)C)CC2=O 587480429 KGYJRCPBZOEQJM-GIJMVEMTSA-N 314.425 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]([C@H](C)CC)C1)CC2=O 587486217 XDRZBBDDRWCHOT-CKNLXJGOSA-N 316.441 4.895 0 1 DJAF Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587532310 PJBWKJWIFIARDO-LJQANCHMSA-N 312.434 4.816 0 1 DJAF Cc1ccncc1-c1cccc2c1cnn2-c1ccc(F)cc1 653727875 DXPYVBQVJKXXIT-UHFFFAOYSA-N 303.340 4.535 0 1 DJAF C=C(c1ccc2c(ccn2C)c1)c1cc(OC)nc2ccccc12 1857553709 HHBXRPVLONXZBB-UHFFFAOYSA-N 314.388 4.797 0 1 DJAF CC(C)=CCc1ccc2c(c1)[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2 2356708662 XZLSYZVFSUOLCA-PXNSSMCTSA-N 308.377 4.511 0 1 DJAF CCOc1ccccc1-c1nc2cc(C(F)(F)F)ccc2[nH]1 49583020 VYCKDPYMYUPJHY-UHFFFAOYSA-N 306.287 4.647 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1 169299019 NNPDLFWNUDMXGC-BNDYYXHWSA-N 322.379 4.526 0 1 DJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586880686 PLUXFVVHOMCHPT-UHFFFAOYSA-N 320.392 4.674 0 1 DJAF Cc1ccccc1NC(=O)c1c(C)[nH]c2c(C)cc(Cl)cc12 587626277 FMTNVRFLOAESQN-UHFFFAOYSA-N 312.800 4.999 0 1 DJAF Cc1cc(Cl)ccc1NC(=O)c1c(C)[nH]c2cc(F)ccc12 587632861 KWTPOWQLKFGQJB-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF Cc1ccc(NC(=O)c2c(C)[nH]c3cccc(F)c23)c(Cl)c1 587633149 TVXSMVFAGBYMFM-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF O=C(CCCCCc1ccccc1)c1nc2ccc(F)cc2o1 653688001 LSIVPPXHPIZTIU-UHFFFAOYSA-N 311.356 4.953 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2cccc(F)c2)N1 962950735 SPQJJSFHVVRNAD-HRAATJIYSA-N 322.427 4.689 0 1 DJAF C[C@H]1c2ccccc2C[C@]2(C)c3[nH]c4ccccc4c3CCN12 2356285088 MWDNQZGEYJXHIY-LHSJRXKWSA-N 302.421 4.559 0 1 DJAF C[C@H](CCC(=O)O)CC[C@@H]1C=CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 2356650923 WFFPYISFOFMHHG-MFCZKXCZSA-N 320.473 4.855 0 1 DJAF Cc1cc2ncc(-c3cccc(Br)c3)nc2cc1C 206051672 KAROIIAJMKTMFY-UHFFFAOYSA-N 313.198 4.676 0 3 DJAF c1ccc(O[C@@H](Cn2ccnc2)c2ccc3ccccc3c2)cc1 27848802 IIMOJVHHYOUJMB-NRFANRHFSA-N 314.388 4.857 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2c(F)cccc2F)n1 72183344 DKBKXCDCOPACJH-LBPRGKRZSA-N 308.372 4.678 0 1 DJAF CCc1ccc(-c2nc3cccc(C)c3[nH]2)cc1Br 586977689 PTVCRDXHXWMOQL-UHFFFAOYSA-N 315.214 4.863 0 1 DJAF Cc1cccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587133904 DHYSUEIYNRSRIY-WAYWQWQTSA-N 324.252 4.737 0 1 DJAF Fc1ccccc1[C@@H](Nc1ccccc1)c1nc2ccccc2[nH]1 587148396 COCMLUSEDPPBJM-LJQANCHMSA-N 317.367 4.904 0 1 DJAF Cc1cccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c12 587165783 DTNAHBKLSQZPAG-UHFFFAOYSA-N 319.383 4.991 0 1 DJAF Cc1ccc(NC2(c3nc4c(C)nc(C)cc4[nH]3)CCCC2)cc1 587237290 QTABUTVPVQUKNV-UHFFFAOYSA-N 320.440 4.765 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](CC)C1)CC2=O 587486100 WYGBVALVWIPTLK-YJYMSZOUSA-N 302.414 4.649 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N(C)c1ccccc1 587624701 PNASFNKQSXHXBL-UHFFFAOYSA-N 312.800 4.715 0 1 DJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccccc1 587631394 KZFGEQQRVNJFCX-UHFFFAOYSA-N 302.736 4.521 0 1 DJAF Oc1cccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c12 587955839 QRYJIVAZGOBXJT-KRWDZBQOSA-N 314.388 4.643 0 1 DJAF O=C(O)/C=C/n1c2ccc(Cl)cc2c2cc(Cl)ccc21 1857535582 PUXXIUMAESAYLB-AATRIKPKSA-N 306.148 4.657 0 1 DJAF C[C@@H]1[C@H](NCc2ccc(Cl)cc2Cl)[C@H]1c1ccccc1 1857764557 HSEBLETZQRZUHO-JECHBYEQSA-N 306.236 4.885 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)C[C@@]3(CC[C@H]12)O[C@H]4CO 2356566386 GEUNSGFFCXHJOE-OTCXFQBHSA-N 306.490 4.549 0 1 DJAF COc1cc(/C=C/c2ccc(Br)cc2)cc(OC)c1 2558082 LNIXLDMNAZUUGL-ONEGZZNKSA-N 319.198 4.637 0 1 DJAF COc1cc(/C=C/c2ccc(Cl)cc2)cc(OC)c1OC 6403527 PRZBYQFRFYZXBQ-SNAWJCMRSA-N 304.773 4.536 0 1 DJAF CCCc1cccc2c1S(=O)(=O)c1c(CCC)cccc1O2 26247288 KZJCSAMFSSCAOU-UHFFFAOYSA-N 316.422 4.530 0 1 DJAF CCCN(CCC)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1 27420078 UKBSEXXIPDXGCH-NHCUHLMSSA-N 309.453 4.571 0 1 DJAF CNCC[C@H](Oc1cccc2ccsc12)c1cccs1 28387932 ZPXUSHQKEKPOFJ-ZDUSSCGKSA-N 303.452 4.692 0 1 DJAF O=C(O)c1ccc2nc(/C=C/c3ccc(Cl)cc3)ccc2c1 28957910 WHBGLUBTUSAXPJ-FPYGCLRLSA-N 309.752 4.757 0 1 DJAF CCCn1c(C)c(C)c2ccnc(OCc3ccc(F)cc3)c21 35941411 VTCTWQBTLXLKIP-UHFFFAOYSA-N 312.388 4.781 0 1 DJAF C[C@H]1CCCC[C@@H]1Nc1ncnc2ccc(-c3cncs3)cc12 299852003 LVSOXTLPGDTVEC-WFASDCNBSA-N 324.453 4.744 0 1 DJAF Fc1ccc2[nH]c(CCc3cc(Cl)cc(Cl)c3)nc2c1 299868521 RQDXZXXTLOVYPT-UHFFFAOYSA-N 309.171 4.794 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587012596 PSOJYTGBYXYPCB-UHFFFAOYSA-N 323.343 4.891 0 1 DJAF CC(=O)c1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c1 587098643 VZOKYYKGEAGYBO-UHFFFAOYSA-N 322.261 4.590 0 1 DJAF Cc1ccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1C 587148519 BJSWGOAXRLPIAQ-NSHDSACASA-N 302.324 4.598 0 1 DJAF Fc1cc(Cl)cc(F)c1-c1cc2c3c(cccc3n1)CC2 587210281 MUAAPVNHBQSUEQ-UHFFFAOYSA-N 301.723 4.932 0 1 DJAF O=C1C[C@@H](c2cccc(Cl)c2)Oc2c1ccc1c2CCCC1 587500752 OBVYSVOQZBYYCQ-SFHVURJKSA-N 312.796 4.925 0 1 DJAF CC/C=C/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819759 NGPAASYDJUCEBM-WCGUQEJHSA-N 324.237 4.686 0 1 DJAF FC(F)(F)c1csc(Nc2ccc(-c3cnco3)cc2)n1 621429390 VRBDZBMUVRIRLB-UHFFFAOYSA-N 311.288 4.561 0 1 DJAF CCCCc1ccc(Nc2nc(CC(=O)O)c(Cl)s2)cc1 1772640639 PQHOAJDJSYFRFZ-UHFFFAOYSA-N 324.833 4.510 0 1 DJAF C[C@H](CCCCC=CCCCCc1cccnc1)CN(C)O 2356397324 MLTMTHGHTQTYGK-GOSISDBHSA-N 304.478 4.868 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](CO)CCO 2356498073 IFRHJXBCGOZJFV-CENDIDJXSA-N 308.506 4.556 0 1 DJAF Cc1cc2c(nc1C)CCCN2Cc1ccccc1C(F)(F)F 199726647 JGGKQHBXQIYFJX-UHFFFAOYSA-N 320.358 4.670 0 3 DJAF CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)/C(=C/C(=O)OC)O1 13458511 KQEJJCDYCOPPSL-NMKLUNCLSA-N 306.446 4.941 0 1 DJAF Cc1ccc(Cn2c(C(=O)O)cc3cc(Cl)ccc32)cc1C 13588855 VAADNBJWLAGXPH-UHFFFAOYSA-N 313.784 4.658 0 1 DJAF Cc1c2c(cc3occc13)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2 14883785 MAZMVBKGDXFTOE-YSIASYRMSA-N 312.409 4.836 0 1 DJAF biogenic COc1cccc(Nc2nccc(-c3cc4ccccc4o3)n2)c1 26651366 KPSOMZJFKZIUBP-UHFFFAOYSA-N 317.348 4.642 0 1 DJAF CC(C)c1c(O)cc2c3c1OC(C)(C)[C@@H]1CC[C@@](C)(C[C@H]31)O2 473123321 VGPPZJJHLBHJHM-CRTZDJKQSA-N 302.414 4.721 0 1 DJAF Fc1cc(Cl)cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586884826 JGCUCSZKNCQZKN-FZKQIMNGSA-N 312.775 4.727 0 1 DJAF Cc1cncc2nc(-c3cc(C(C)C)cc(C(C)C)c3O)[nH]c12 586896762 OYJBDJFGUWMGBD-UHFFFAOYSA-N 309.413 4.886 0 1 DJAF CC[C@]1(c2ncccc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587518528 KGSZHBNKJLZFFW-OAQYLSRUSA-N 321.420 4.540 0 1 DJAF CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2C)c1 1772630723 NJUPSIYFBZGJIN-UHFFFAOYSA-N 310.397 4.984 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@@H](O)C[C@]12C 2356721764 NTNFYYGHKNLKIO-WOCWXWTJSA-N 320.473 4.567 0 1 DJAF CC(C)(C)Oc1ncc(-c2cccs2)c(OC(C)(C)C)n1 480852 CFJXODZMLRVEMJ-UHFFFAOYSA-N 306.431 4.560 0 1 DJAF COc1ccc(CC2c3ccccc3C(=O)c3ccccc32)cc1 13524992 KUSATAXVEJVRNV-UHFFFAOYSA-N 314.384 4.614 0 1 DJAF CN(C)C[C@H]1CCCc2c1c1ccccc1n2Cc1ccccc1 28087740 IECAIIIDXWJGQU-GOSISDBHSA-N 318.464 4.671 0 1 DJAF CCn1c2c(c3cc(Cl)ccc31)CCC[C@@]2(C)CCN(C)C 39202892 RCBLQBHDXUQMCQ-IBGZPJMESA-N 318.892 4.860 0 1 DJAF CC(C)c1cc2c3c(c1O)O[C@@H]1CCC(C)(C)[C@H](CC2)[C@@]31C 197015491 VZQLMFFABQXPBE-BXTJHSDWSA-N 300.442 4.917 0 1 DJAF Cc1oc2c(c1-c1nc3cc(Cl)cc(C)c3[nH]1)C(=O)CCC2 586902588 CGVNPIRFVIHMPH-UHFFFAOYSA-N 314.772 4.612 0 1 DJAF Fc1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c1F 587073505 JRXILRYYVOZTHZ-UHFFFAOYSA-N 318.754 4.769 0 1 DJAF Cc1cc(C)c2[nH]c([C@@H](C)Oc3ccc(F)c(F)c3)nc2c1 587149940 IZTJDJWBQUEBBC-LLVKDONJSA-N 302.324 4.598 0 1 DJAF c1cc2c3c(c4c(nc3c1)[C@@H](N1CCCCCC1)CCC4)CC2 587212914 SJBHFKYLPGGDRR-IBGZPJMESA-N 306.453 4.587 0 1 DJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587501295 BIMKJCGDLBQAGY-LJQANCHMSA-N 310.368 4.719 0 1 DJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(C)c1O 587531635 HHZUZTHQTRRAJG-IBGZPJMESA-N 322.404 4.594 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(C(C)=O)cc2[nH]1 587952283 OAVJCCFXTJLSTQ-DWQUBVKVSA-N 314.429 4.812 0 1 DJAF CCC[C@@H]1OC(=O)c2ccccc2[C@@]1(Cl)c1ccc(F)cc1 1857604408 WUQPXPKGCLCVHD-WMZOPIPTSA-N 318.775 4.647 0 1 DJAF CC(C)CC[C@@H]1CCC[C@H]([C@@]23CC[C@@H]([C@@H](N)C2)C(C)(C)O3)C1 2356366125 AOAINXPVTJHQLE-ZYNAIFEFSA-N 307.522 4.904 0 1 DJAF C[C@H](CO)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1C=C2 14410445 YJTLVEYGWGLQJY-YHBQJITHSA-N 300.442 4.599 0 1 DJAF biogenic COc1oc(CCCCCCCCCC(C)=O)c(C)c(=O)c1C 14676580 JPKAYTBHECLDKV-UHFFFAOYSA-N 322.445 4.518 0 1 DJAF biogenic,in-vitro Cc1cc([C@@H]2[C@H]3CC[C@@H](C[C@H]2c2ccc(F)cc2)S3)on1 66262310 LXAGRMZFEDEAAM-XJNFMUPTSA-N 303.402 4.657 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1F 587152114 KLDDJIKJWDTPJS-UWVGGRQHSA-N 322.717 4.905 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CC=CCC2)N1 587824460 WXDDSWHKCSUKPH-OHUAYANFSA-N 324.237 4.520 0 1 DJAF CCC[C@H](c1nc2ccc(Br)c(O)c2[nH]1)C(C)C 587954560 ABSAMAQQZPJYJJ-VIFPVBQESA-N 311.223 4.571 0 1 DJAF C/C(=C/c1nc2ccc(Br)nc2[nH]1)C1CCCCC1 587968612 SMSFRDHWZRORAG-KTKRTIGZSA-N 320.234 4.704 0 1 DJAF C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@@H](Cc2cccc(O)c2)C1 2356773429 ZBYDMQGSEAHIOB-MOXGXCLJSA-N 308.421 4.967 0 1 DJAF CC1=CCC[C@](C)(O)[C@H](O)CCC(C)=CC=C(C(C)C)CC1 2356805045 ZNZFXSOUYWCUBS-UXHICEINSA-N 306.490 4.928 0 1 DJAF c1ccc(CC[C@H]2c3ccccc3O[C@@H]2CN2CCCCC2)cc1 40585331 GARPLAIHIRVBJF-RBBKRZOGSA-N 321.464 4.650 0 1 DJAF Cc1cc2cc(OC(=O)c3ccccc3)cc3oc(C)cc(n1)c23 45349082 BXWOIEBXRQONOK-UHFFFAOYSA-N 317.344 4.817 0 1 DJAF CCc1ccc(-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1CC 586878866 KILJVBKKBCLRLP-UHFFFAOYSA-N 304.315 4.772 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@H]1C[C@H]1CC4)-c1ccccc1C2=O 587100382 IOPVDDSRUFDOJL-PXAZEXFGSA-N 311.384 4.804 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C)CC1(C)C 587484447 SEJUOLKNLRHPAN-CWTRNNRKSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(CC(C)(C)SC)CC2=O 587491684 MTXSYTUSCRMLSW-GOSISDBHSA-N 322.470 4.600 0 1 DJAF C[C@]1(Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587524633 PKUGYILIJZGCTL-NRFANRHFSA-N 306.405 4.532 0 1 DJAF O=C(CCc1ccccc1)c1nc2cc3ccccc3cc2[nH]1 587953572 MNAKRFZYYPQGNW-UHFFFAOYSA-N 300.361 4.532 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc3ccccc3[nH]2)N1 962955093 RRVULIPJSYOHPR-SZNDQCEHSA-N 315.420 4.663 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC1=CCOC1=O 2356400858 LXOANRZDSZBXIB-HLIPFELVSA-N 300.442 4.825 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(O)cc(C)cc4[C@@H]3CC[C@@]12C 2356790156 FFWYHRPRHYSMPF-MVFIVDBMSA-N 312.453 4.762 0 1 DJAF CC(=CCO)CCC1=C(C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 2356794691 LIPBINRJMRQGEO-NSHGMRRFSA-N 306.490 4.619 0 1 DJAF CCC[C@H](C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1 13682217 OVEGFFRUJIZDSI-OAHLLOKOSA-N 314.256 4.831 0 1 DJAF c1ccc2c(c1)sc1nc(-c3ccc(N4CCCC4)cc3)cn12 28526081 QRKCFFDWJGFJLX-UHFFFAOYSA-N 319.433 4.816 0 1 DJAF O=C(OCc1ccccc1)N1CCC[C@@H]2C[C@H]1c1ccccc12 61924083 VPBKVQPABQCABK-APWZRJJASA-N 307.393 4.648 0 1 DJAF CCC[C@H]1c2ccsc2CCN1C(=O)Nc1ccccc1 84654419 PYWWUQYTGHSKNR-HNNXBMFYSA-N 300.427 4.680 0 1 DJAF Oc1c2c(nn1-c1ccccc1Cl)-c1ccccc1SC2 101482411 CPARLXYVMYBAJI-UHFFFAOYSA-N 314.797 4.504 0 1 DJAF CC(C)CC[C@H]1CC[C@H](C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 169307344 ISWXOIDKKZRONJ-ZOBUZTSGSA-N 314.477 4.635 0 1 DJAF FC(F)(F)Oc1cccc(-c2ncc(-c3ccccc3)[nH]2)c1 473124018 WCMMRIABPLFSCY-UHFFFAOYSA-N 304.271 4.642 0 1 DJAF C/C=C/C=C\c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990336 BMLCEBHTCUUBGC-SWBALALESA-N 313.356 4.741 0 1 DJAF COc1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587026812 JRORCHUSJZTAIZ-UHFFFAOYSA-N 306.390 4.967 0 1 DJAF Cc1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2n1 587077381 WHZSLXCWAIGGBK-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF C=Cc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525373 OPILHRBRUKNASO-FQEVSTJZSA-N 304.389 4.915 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1N1Cc2ccccc2C1=O 587627128 OSDDDCCMWDAJSZ-UHFFFAOYSA-N 310.784 4.599 0 1 DJAF O[C@@](c1ccc2ccccc2c1)(c1cccs1)C1CCOCC1 653869284 WJBBGPJKRLPXHY-FQEVSTJZSA-N 324.445 4.564 0 1 DJAF CC1=CCC[C@](C)(O)C=CC[C@](C)(O)C=CC(C(C)C)=CC1 2356805465 ZTXQGMSYHMQGCF-PMACEKPBSA-N 304.474 4.704 0 1 DJAF CCN1CCc2c(sc3ccccc23)[C@@H](c2ccccc2)C1 13781857 QSIVEZLJXIOJFH-GOSISDBHSA-N 307.462 4.911 0 1 DJAF C[C@H](Nc1cncc(NCCc2ccccc2)c1)c1ccccc1 28359344 JMAXQLGYOPPXFM-KRWDZBQOSA-N 317.436 4.909 0 1 DJAF C[C@@H](Cn1ccc2ccc3ncccc3c21)NCC1CCCCC1 28568273 WKHUJGFKHHPASV-INIZCTEOSA-N 321.468 4.748 0 1 DJAF ClC(Cl)(Cl)c1nc(-c2ccco2)c2ccccc2n1 29129900 YKGKSXVAAQAJQK-UHFFFAOYSA-N 313.571 4.717 0 1 DJAF O[C@@H]1Cc2ccc3ccccc3c2N[C@H](c2ccccc2Cl)C1 40403943 FCSBOSFFDCBLHP-BEFAXECRSA-N 323.823 4.954 0 1 DJAF O=C(O)c1ccccc1Nc1ccc(CCc2ccccc2)cc1 40896497 JGIVSUQXWODQIS-UHFFFAOYSA-N 317.388 4.914 0 1 DJAF CC1(C)C=Cc2cc([C@@H](c3ccccc3)n3ccnc3)ccc2O1 72182021 PXDKEPHVEHJENL-HXUWFJFHSA-N 316.404 4.705 0 1 DJAF CCCCCC[C@H](C)NCc1coc(-c2ccc(OC)cc2)n1 72183533 RYPQWEUPRGNGHY-HNNXBMFYSA-N 316.445 4.799 0 1 DJAF CCOc1cccc(-c2nc(CN[C@@H](C)c3ccccc3)co2)c1 72186460 YXVWSYVJWSNONK-HNNXBMFYSA-N 322.408 4.591 0 1 DJAF CCCc1cn([C@H](C)c2ccc3oc4ccccc4c3c2)nn1 84758927 QJNYLESYMLTOTL-CYBMUJFWSA-N 305.381 4.739 0 1 DJAF C/C1=C/C=C(\C(C)C)CCC2=CCC[C@@](C)(OC2=O)C(=O)CC1 238774480 PSZUHEPXMXTNIL-CJJYUWBQSA-N 316.441 4.680 0 1 DJAF CSc1cccc(N=c2[nH]c(-c3ccc(F)cc3)cs2)c1 473086092 GWWOCADZSSAAAB-UHFFFAOYSA-N 316.426 4.837 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1 586962073 BAMQNKBRTMYISN-VIFPVBQESA-N 321.808 4.745 0 1 DJAF Cc1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587048698 JNAOTLNIVXPNSJ-UWVGGRQHSA-N 318.207 4.844 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(F)c(F)cc2[nH]1 587169896 FEMSDWQWBJCWBQ-VIFPVBQESA-N 322.355 4.876 0 1 DJAF CC/C=C(/C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820978 RZHCTENCGDPGEH-HZCRDZAESA-N 312.226 4.520 0 1 DJAF Cc1nccc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc12 587955418 JRCDRKAYGOGGNX-GOSISDBHSA-N 313.404 4.641 0 1 DJAF COc1ccccc1/C=C/CN(C)Cc1coc2ccccc12 1772601036 CWDRFMJDQBZMRL-VQHVLOKHSA-N 307.393 4.587 0 1 DJAF CC1=CCC[C@@](C)(O)[C@H]2C[C@@H](CCC(C)=CCC1)[C@H](C)C(=O)O2 2356479697 AAZGRQTWBUHIFO-JRBPQWBISA-N 320.473 4.552 0 1 DJAF CN1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)cc1)[C@H](c1ccc(F)cc1)C2 26994761 HXQXDKYGUZKIHL-HAGHYFMRSA-N 313.391 4.699 0 1 DJAF CN1CCCC[C@H]1CC=C1c2ccccc2Cc2ccccc21 28247896 OVUAAZZCKNENBY-IBGZPJMESA-N 303.449 4.897 0 1 DJAF O=C(C1CCCCC1)N1CC[C@H]2C[C@@H]1c1cc(Cl)ccc12 61943023 PSXVCTOKFHOLQN-SUMWQHHRSA-N 303.833 4.681 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2ccc(F)c(F)c2)n1 72180916 MXKHJPSDXQGVRL-GFCCVEGCSA-N 308.372 4.678 0 1 DJAF FC(F)(F)Oc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 146152889 ILSOFYLQYLUGHN-UHFFFAOYSA-N 312.678 4.782 0 1 DJAF CSc1cccc(N=c2[nH]c(-c3ccsc3)cs2)c1 473086350 HIZRAGCEONXKMM-UHFFFAOYSA-N 304.465 4.759 0 1 DJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc4ccccc4cc3[nH]2)cc1 586894021 XNBVJMFGVLTSOV-JLTOFOAXSA-N 316.404 4.862 0 1 DJAF Cc1cccc2nc(-c3ccccc3OCc3cscn3)[nH]c12 587029386 OZFRKNUQJLUBFR-UHFFFAOYSA-N 321.405 4.574 0 1 DJAF Cc1ccn(C[C@@H](C)c2nc(-c3cccc(Cl)c3)cs2)n1 587921330 UQHAEBMGAUMFNE-LLVKDONJSA-N 317.845 4.772 0 1 DJAF CN1C=CN(COC2CCCCCCCCCCC2)C1=CN=O 1857539532 PJIDMGPVMNZSQC-UHFFFAOYSA-N 321.465 4.918 0 1 DJAF CC(C)=CCCC1=CC[C@H](C(=O)N(C)C)[C@@H](c2ccccc2)C1 1911580376 GJQRSVNXOADYKT-VQTJNVASSA-N 311.469 4.941 0 1 DJAF CC1=CCC[C@@H]2[C@]1(CO)CC[C@@H](C)[C@@]2(C)CCc1ccoc1 2356388616 LHDOFIYEALRHPZ-NMLACTOBSA-N 302.458 4.983 0 1 DJAF COc1cc(C=Cc2ccc(O)cc2)cc(O)c1CC=C(C)C 2356610637 RHQKGEKHZVAFRO-UHFFFAOYSA-N 310.393 4.786 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)C[C@@H]2CC[C@H]1N2C 13736152 WZYNIEYWUWEBLZ-XFKSJGNHSA-N 313.485 4.530 0 1 DJAF CCCCC[C@H](O)c1cccc(OCc2cccc(C=O)c2)c1 25987324 CYLDFPOCGIHIKR-FQEVSTJZSA-N 312.409 4.692 0 1 DJAF CCOC(=O)C1=C(C)N(c2ccccc2)C=C[C@H]1c1ccccc1 52566333 WPODSHHYISCZKA-IBGZPJMESA-N 319.404 4.641 0 1 DJAF O=[N+]([O-])/C(=C\c1ccc(Cl)cc1)Cc1ccc(Cl)cc1 66066272 ABZFZHDSUFIXKA-DHDCSXOGSA-N 308.164 4.854 0 1 DJAF COc1cc(/C=C/c2ccc(OCCCF)cc2)cc(OC)c1 95579526 ZULYBXQEZWZPQA-SNAWJCMRSA-N 316.372 4.613 0 1 DJAF Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1 169692478 ARFBBTWAJNXAFR-UHFFFAOYSA-N 305.768 4.945 0 1 DJAF O=C(Cc1cccc(C(F)(F)F)c1)c1coc2ccccc12 317010015 WIHCHBVZKDCOCE-UHFFFAOYSA-N 304.267 4.877 0 1 DJAF CCCCC/C=C/CC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587404334 DSGSWCNAFLPYDZ-KIUWMYQTSA-N 301.430 4.828 0 1 DJAF C[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587500235 AHIZJHCUZPPNJQ-HXUWFJFHSA-N 310.368 4.585 0 1 DJAF Cc1ccc([C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c(C)c1 963115522 VPGFXINFZZXMKM-NQIIRXRSSA-N 309.428 4.727 0 1 DJAF CC1=CC[C@H](C2=CC[C@@H](C(C)(C)O)OC2)CCC(C)=CCC1 2356557497 QYYYSRKHZDULBG-MJGOQNOKSA-N 304.474 4.946 0 1 DJAF Fc1ccc([C@H](Oc2ccc(Cl)cc2)[C@H]2CCCNC2)cc1 13530715 AUZWJAMWJZUPHQ-KSSFIOAISA-N 319.807 4.599 0 1 DJAF Nc1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1 13612044 YDXHPXOLZYGIGV-UHFFFAOYSA-N 301.349 4.604 0 1 DJAF in-vivo CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)C(=O)CC[C@]21C 14768486 AOHUEFCBXPOOLQ-OXJNMPFZSA-N 300.442 4.725 0 1 DJAF biogenic CCCCNc1nc(C(Cl)(Cl)Cl)nc2ccccc12 43064894 BMQCESKONJVHEW-UHFFFAOYSA-N 318.635 4.669 0 1 DJAF COc1cc(-c2cc(C)cc(C)c2-c2ccccc2)oc(=O)c1 72178140 PKGPVVFVJPDDHE-UHFFFAOYSA-N 306.361 4.599 0 1 DJAF in-vitro COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1 95572399 FNRORYQZFTWMPM-UHFFFAOYSA-N 307.378 4.597 0 1 DJAF Cc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1Cl 587161266 LUZKSEUSMJXBMB-OLZOCXBDSA-N 300.764 4.935 0 1 DJAF C[C@H]1c2ccccc2C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526776 SBPFYEGQGXFYCE-RCDICMHDSA-N 318.416 4.629 0 1 DJAF Cc1ccc(C)c(Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 587958690 GYRZDOXJLKOWFT-UHFFFAOYSA-N 322.305 4.928 0 1 DJAF Cc1nc(N[C@H]2OCCc3ccccc32)sc1-c1ccccc1 1857645230 DSILRJKUWZKORJ-SFHVURJKSA-N 322.433 4.802 0 1 DJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@@H](C)C=CC1 2356561579 AQENECCHXKWCKP-FFGOWVMKSA-N 304.474 4.681 0 1 DJAF C/C(=C\C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)CC(=O)[C@@H](C)CC[C@H]12 14509629 IRZKMCTXBUGLCV-NRHZGREYSA-N 304.474 4.681 0 1 DJAF CCCCn1c2ccccc2c2ccnc(Br)c21 64446516 MDVHHFYNSIOHDS-UHFFFAOYSA-N 303.203 4.752 0 1 DJAF COc1cccc(Nc2nccc3[nH]c(-c4ccccc4)cc23)c1 74386834 BZCZUGWDZAIAGU-UHFFFAOYSA-N 315.376 4.982 0 1 DJAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)C[C@H]1c1ccc(Cl)c(Cl)c1 101085893 FAWYJKWTZBQTRU-AVNXNWIJSA-N 313.224 4.686 0 1 DJAF O=C(Nc1ccccc1)c1cccc(-c2cccc(Cl)c2)n1 150277745 OSUBLPROJVIIKK-UHFFFAOYSA-N 308.768 4.654 0 1 DJAF C[C@H]1CCc2sc(-c3nc4c(F)cc(F)cc4[nH]3)cc2C1 587034420 UOGKBPNXFDSBFH-QMMMGPOBSA-N 304.365 4.694 0 1 DJAF CC(C)[C@@H](c1nc2ccc(Oc3ccccc3)cc2[nH]1)N(C)C 587198935 RFQPEOVDRBKQSX-SFHVURJKSA-N 309.413 4.614 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C)C[C@H]1CC)CC2=O 587481563 MSMIWHAGHGMWKO-ARGWCVDVSA-N 316.441 4.895 0 1 DJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3ccccc32)N1 962962573 YBNRLHIIBIDMTQ-KSFYIVLOSA-N 316.448 4.672 0 1 DJAF C[C@H](CCCO)CC[C@@H]1[C@H](C)CC[C@H]2C(CO)=CCC[C@@]21C 2356490747 UTMJCFBLVAUJHQ-CVYSASLGSA-N 308.506 4.556 0 1 DJAF Cc1ccccc1C(=O)c1ccc(Nc2ccccc2N)cc1C 13531304 DROUGNYFAQIMFE-UHFFFAOYSA-N 316.404 4.860 0 1 DJAF COc1ccc2c(c1)CCC[C@@H]2CCCN1CCC(C)CC1 13678018 IJMPJZKAUMTHQS-QGZVFWFLSA-N 301.474 4.627 0 1 DJAF C=Cn1c(-c2ccc(OC)cc2)nc2c3ccccc3ccc21 27710112 KGJPPBCQCUWJLS-UHFFFAOYSA-N 300.361 4.966 0 1 DJAF FC(F)(F)c1ccccc1Nc1ncc(Br)s1 62232837 XLHGMJDJMQBVOQ-UHFFFAOYSA-N 323.137 4.668 0 1 DJAF CCN(Cc1coc(-c2cccc(F)c2)n1)c1ccccc1C 72181651 ZNACOYYSKHWOMK-UHFFFAOYSA-N 310.372 4.816 0 1 DJAF O=c1cc(O)cc(CCCCCCCCCCCCCCO)o1 263614886 XQYXHPDYWOHVHV-UHFFFAOYSA-N 324.461 4.561 0 1 DJAF in-vitro COc1ccc(-c2sc(-c3ccc(Cl)cc3)nc2O)cc1 299821985 CUHJHZKKCKDGCX-UHFFFAOYSA-N 317.797 4.845 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2cncc(Cl)c2[nH]1 587171010 XBGFNTUAGLVELZ-VIFPVBQESA-N 321.808 4.646 0 1 DJAF C[C@]12C[C@H]1CCc1c2nc2cccc3c2c1-c1ccccc1C3=O 587207220 KMEHOGZLJJDKPC-IPQOISQHSA-N 311.384 4.670 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](CCC1CCCC1)CC2=O 587487463 ZWWLYFJYGWLTGR-AWEZNQCLSA-N 302.414 4.649 0 1 DJAF C[C@@]1([C@H]2C[C@@H]3C=C[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521273 BMIBFCHDGVUKMY-YCNDBHRSSA-N 308.421 4.502 0 1 DJAF COc1ccccc1-c1ccc(-c2nc3c(C)cncc3[nH]2)cc1 587933368 WSBWUIYAEJXYOP-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF CCC=C[C@H](CC)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356433491 KQEJJCDYCOPPSL-HNAYVOBHSA-N 306.446 4.941 0 1 DJAF CCOC1=C(c2ccccc2)Oc2ccccc2-n2cccc21 5844883 CXUIEICUKQEIBM-UHFFFAOYSA-N 303.361 4.732 0 1 DJAF CCn1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21 13528372 ARIBSPPNMFOEEQ-UHFFFAOYSA-N 317.367 4.924 0 1 DJAF CC(C)CCOc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1 14978855 PRONESRSGGEDRN-IBGZPJMESA-N 312.409 4.718 0 1 DJAF O[C@@H]1CCC[C@@](c2cc3ccccc3s2)(N2CCCCC2)C1 27323609 HVNJODZMZRIKKM-VQIMIIECSA-N 315.482 4.517 0 1 DJAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12 45351963 QSDRFCWATFIFOD-HDCQOPJRSA-N 300.442 4.893 0 1 DJAF CCN(Cc1coc(-c2ccccc2F)n1)c1ccc(C)cc1 72183599 CNHGEXDCCPGEIN-UHFFFAOYSA-N 310.372 4.816 0 1 DJAF C/C1=C\[C@H](O)C[C@](C)(O)/C=C\[C@@H](C(C)C)CC/C(C)=C/CC1 96888408 RIVKDDXPCFBMOV-RDRDHYJASA-N 306.490 4.783 0 1 DJAF Clc1ccc2c(c1)C[C@H]1C[C@@H](c3ccccc3Cl)N2O1 96900625 MOHAXXMLZOBXKE-LRDDRELGSA-N 306.192 4.801 0 1 DJAF CC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)[C@@H]1C 101523461 BFDPYKZZCCNXHD-JTQLQIEISA-N 307.850 4.653 0 1 DJAF CSc1nn2cc(-c3cc4cccc(Cl)c4o3)nc2s1 143847449 DQJZCQNMETXRFK-UHFFFAOYSA-N 321.814 4.579 0 1 DJAF CCCCc1ccc(Nc2nc(C(C)(C)C(=O)O)cs2)cc1 317278478 OXWUAYQNVNGUHX-UHFFFAOYSA-N 318.442 4.592 0 1 DJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cc4ccccc4cc3[nH]2)cc1 586894023 XNBVJMFGVLTSOV-VLIAUNLRSA-N 316.404 4.862 0 1 DJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587522001 DZHFCIBINVDJGX-HXUWFJFHSA-N 306.405 4.889 0 1 DJAF Cc1cccc(NCCCn2ccnc2C)c1-c1ccc(F)cc1 1857628357 GSGNYHRYRMZYJK-UHFFFAOYSA-N 323.415 4.808 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3COC(=O)C3=CC[C@H]21 3594798 DCFIJMVSAFTYKV-MWTROVGWSA-N 302.458 4.738 0 1 DJAF CCOC(=O)c1c(N[C@H](C)c2ccccc2)[nH]c2ccccc12 14978474 UIIASLWZKUKENL-CYBMUJFWSA-N 308.381 4.518 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC(=O)c1ccoc1 15167433 XYPOQXQUWBCURH-HNBVOPMISA-N 318.457 4.846 0 1 DJAF biogenic CC12C[C@H]3CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)C34C[C@H]1[C@H]2C4 15268889 MWAMRLIQNGNHLA-CCBFYBSSSA-N 302.458 4.730 0 1 DJAF biogenic CCCCC[C@H](C)Oc1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1 29235171 SLRQSRKRBCZHID-HRCADAONSA-N 306.446 4.758 0 1 DJAF COc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883810 LSKPOPJBIKFRBW-YEGJMSHXSA-N 316.832 4.693 0 1 DJAF FC(F)(F)Oc1cc2nc(C3=CCCC3)[nH]c2cc1Cl 586885503 VIDKMAFUMMLRIK-UHFFFAOYSA-N 302.683 4.682 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C(C)C)c3ccccc31)O2 587402944 BGRDUGJBXISPLI-KKSFZXQISA-N 321.420 4.581 0 1 DJAF CC(C)CC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587820479 POKBIQLISOVJCU-BMIGLBTASA-N 314.242 4.600 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H](CCCO)[C@H](O)CC[C@@H]12 621430959 VDZZBWDUBJTRCE-ZPMOIGASSA-N 322.533 4.779 0 1 DJAF CSc1c(CCc2ccccc2)c(SC)n2ccncc12 653843975 HHIPBWHHIAGACU-UHFFFAOYSA-N 314.479 4.563 0 1 DJAF Nc1oc2cncc(Cl)c2c1Nc1ccc(Cl)c(F)c1 1857764093 PIYVSYYAMFCSLU-UHFFFAOYSA-N 312.131 4.600 0 1 DJAF CC(C)c1cc2c(cc1O)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]21C 2356616702 CYCUDJXIJBGDKE-BJLQDIEVSA-N 302.458 4.517 0 1 DJAF CCCCC=CCCCC(=O)CCc1ccc(O)c(OC)c1 2356807866 YFYHRFJWVLJVSN-UHFFFAOYSA-N 304.430 4.819 0 1 DJAF CONCCCCCCCCCC[C@H](C)Cc1cccnc1 15266149 NXHGYPOMNKIEHF-SFHVURJKSA-N 306.494 4.922 0 1 DJAF biogenic FC(F)(F)c1ccc([C@H]2CN3CCC[C@@H]3c3ccccc32)cc1 26674707 GFAORPLVFWRVNE-QZTJIDSGSA-N 317.354 4.988 0 1 DJAF CCOc1ccccc1-c1nc(CN2CCCC[C@H]2CC)co1 72101944 HDKZSEXFFAZUJY-MRXNPFEDSA-N 314.429 4.505 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCCC[C@H]23)cc1C(F)(F)F 95578414 PTCNDYVSDJGJEI-FZMZJTMJSA-N 315.310 4.918 0 1 DJAF Cc1ccc(Cc2cnc(-c3ccccc3)c(C)c2)c(C(=O)O)c1 96173352 RGHSSUSHUKVYEP-UHFFFAOYSA-N 317.388 4.654 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@@H]2CC[C@@H]1N2C 169306702 IPNBFKHSLCHSJS-CDYWNXMYSA-N 321.464 4.694 0 1 DJAF O=C1CCCC2=NC(c3ccccc3)=C[C@@H](c3ccc(F)cc3)[C@@H]12 169723770 ZLNJOUMMLDVBOW-LAUBAEHRSA-N 319.379 4.774 0 1 DJAF Clc1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1 587017971 SFGLVMCAAIYTFZ-UHFFFAOYSA-N 315.785 4.524 0 1 DJAF CCc1ccc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2c1 587028832 ZQUYUVGQGMPIMU-UHFFFAOYSA-N 308.410 4.552 0 1 DJAF C[C@@H]1C[C@@H](C)CN([C@@H]2CCCc3c2nc2cccc4c2c3CC4)C1 587212052 KMJBGWNPGSAIHB-STXHMFSFSA-N 320.480 4.689 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)(C(C)C)O2 587403810 RJIYIRGYMHQDAD-OAQYLSRUSA-N 323.436 4.570 0 1 DJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(C)ccc(C)c2[nH]1 587931783 SZCYCCQVFCIGHU-QRWLVFNGSA-N 306.409 4.634 0 1 DJAF Cc1cc2c(cc1F)[C@@H](Cc1ccc(C(C)(C)C)cc1)NCC2 962141378 BZPRABRPHBVXGG-HXUWFJFHSA-N 311.444 4.861 0 1 DJAF Cc1csc2ncnc(NCCCc3ccc(Cl)cc3)c12 27882145 VNYKBZZANAUSSN-UHFFFAOYSA-N 317.845 4.698 0 1 DJAF CCO[C@@H](/C=C/c1ccccc1)c1ccc(C(C)C)cc(=O)c1O 29469140 IRTFQFQUKFPGSB-YPNIWSFNSA-N 324.420 4.667 0 1 DJAF C[C@@H](c1nccs1)c1c(CCN(C)C)sc2ccccc12 49073073 OVTUKEYYZWXZMJ-GFCCVEGCSA-N 316.495 4.614 0 1 DJAF CC(C)Cc1ccc([C@@H](C)C(=O)OCC[Si](C)(C)C)cc1 170130240 RPLWYFHASHPJRJ-OAHLLOKOSA-N 306.522 4.870 0 1 DJAF COC(=O)c1ccc(CCCCCCCCCCC(C)=O)cn1 238783357 UHJLMQFCMOAMFQ-UHFFFAOYSA-N 319.445 4.511 0 1 DJAF CC(C)(C)[C@H]1CC[C@H](CC(=O)C(F)(F)C(F)(F)F)CC1 253700142 UJVMJMXHWPEOJI-MGCOHNPYSA-N 300.311 4.996 0 1 DJAF O=C(O)CCCCCCC[C@@H]1C[C@@H]2[C@@H]1[C@@H]1[C@@H]3[C@@H]4CC[C@@H]4[C@H]3[C@@H]21 257776089 ZKKJRZDMLYQUNK-RCJAUAPBSA-N 302.458 4.586 0 1 DJAF in-vitro CC1=CC=C(C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CCC(C)=CCC1 299809697 NPSBLVCLWPSNIZ-ZCNNSNEGSA-N 304.474 4.944 0 1 DJAF CC(=O)c1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1 299836169 MTNVKUHDSNVQQV-UHFFFAOYSA-N 317.392 4.525 0 1 DJAF Fc1ccc(/C=C\c2nc3cnc4ccccc4c3[nH]2)c(F)c1 587152061 YLHWHGKLAAIIHG-VURMDHGXSA-N 307.303 4.560 0 1 DJAF Fc1cccc2c(-c3nc4c(Cl)cc(Cl)cc4[nH]3)n[nH]c12 587176760 QUZNZCVZNVBNET-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF C[C@@]1([C@H]2C[C@H]3CC[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521334 BUYHLNYCFSFFNC-CIZKLCFGSA-N 310.437 4.726 0 1 DJAF CC(C)Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)F 587628567 OJXOLBXPSGZJOK-UHFFFAOYSA-N 321.701 4.904 0 1 DJAF C(=C\c1cccc2ccccc12)\c1nc2cc3cn[nH]c3cc2[nH]1 587970069 YCELAVMJVBUDMB-HJWRWDBZSA-N 310.360 4.763 0 1 DJAF Cc1cc2[nH]c(C(=O)C(C)C)c(-c3ccccc3)c2cc1C(=O)O 1772655513 HAJSZLVTLKXKFG-UHFFFAOYSA-N 321.376 4.680 0 1 DJAF C[C@@H]1C[C@@H](C(=O)Nc2nc3ccccc3s2)CC(C)(C)C1 1857766008 IOQFLVZDQRVGFW-VXGBXAGGSA-N 302.443 4.697 0 1 DJAF CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)CC(=O)C(C)=CC[C@@H]12 14712914 CTLMPKXXSYQROQ-HNJRGHQBSA-N 304.474 4.826 0 1 DJAF biogenic CN1CCC2(CC1)S[C@@H](c1ccccc1)c1ccc(F)cc12 27883635 WGIUSTJZWTZONI-SFHVURJKSA-N 313.441 4.583 0 1 DJAF CNCC[C@@H](Oc1ccc(F)c2sccc12)c1ccccc1 28388140 FWXAHOQYGHIPNV-MRXNPFEDSA-N 315.413 4.770 0 1 DJAF O=C1CCC[C@H](c2ccccc2)N1CCC1=CCc2ccccc21 28567905 GYEPXPNIWUTXDF-OAQYLSRUSA-N 317.432 4.770 0 1 DJAF O=C(Nc1ccccc1)c1c(O)c(Cl)cc(Cl)c1Cl 28863480 YNIQDEBECNLCRV-UHFFFAOYSA-N 316.571 4.605 0 1 DJAF FC(F)(F)c1ccc2nccc(NCc3ccccc3)c2c1 45322941 NGTQNJXDOPQJNS-UHFFFAOYSA-N 302.299 4.866 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2cc(F)cc(F)c2)n1 72183440 NWAFRARUYNSPAT-GFCCVEGCSA-N 308.372 4.678 0 1 DJAF CC[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](O)C[C@H]12 95912105 GSYGABCZSUAKHS-CISPMOHPSA-N 308.506 4.697 0 1 DJAF biogenic,in-vitro c1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c2c1CCCC2 586892180 VBBWEUWXSVRBJC-BJMYLWLSSA-N 306.453 4.910 0 1 DJAF COc1cc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2cc1C 587084766 GMLFREARRFJAOC-UHFFFAOYSA-N 323.783 4.749 0 1 DJAF c1ccc2c(c1)CC[C@@]21CCc2nc3cccc4c3c(c2C1)CC4 587214931 FXLBXMMWBMTMJF-QHCPKHFHSA-N 311.428 4.706 0 1 DJAF CC(C)[C@@]12C[C@@H]1[C@@H](C)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2 587531308 YDZWOTRSDPLHGD-BCEMMYFOSA-N 324.464 4.972 0 1 DJAF CCC(CC)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819272 LNRQHESGLUVUQQ-VFZGTOFNSA-N 314.242 4.600 0 1 DJAF CC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)[C@@H](O)C1 2356457941 FHCCVBIVOLVOIX-AABGKKOBSA-N 306.490 4.928 0 1 DJAF CC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C(=O)O2)[C@H]3CC1 2356733722 QYAGHCHYJBWUOC-FEHORTKBSA-N 302.458 4.881 0 1 DJAF C[C@]1(Oc2ccccc2)CCN(Cc2csc3ccccc23)C1 61904618 XCQVVJYTTVUGNG-FQEVSTJZSA-N 323.461 4.945 0 3 DJAF COc1ccc2c(c1)CCC[C@H]2CCCN1CCC(C)CC1 13678020 IJMPJZKAUMTHQS-KRWDZBQOSA-N 301.474 4.627 0 1 DJAF Cc1ccc([C@@H]2OC3(CCC(N(C)C)CC3)c3ccccc32)cc1 27708928 UUQDWGOXJOEYQF-QUENFVSXSA-N 321.464 4.814 0 1 DJAF CCc1ccc([C@@H]2c3cc(CC)ccc3[C@@H]3CCN(C)C[C@@H]32)cc1 28262427 SUYWDPJYMKKYEG-ACIOBRDBSA-N 319.492 4.992 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1CC[C@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C 238785694 JXWIRRRZGAWCPK-VSVBMNHWSA-N 316.441 4.617 0 1 DJAF Fc1cc(Cl)cc2nc([C@@H]3SCCc4sccc43)[nH]c12 587036640 IDYFDICWNRNRSU-CYBMUJFWSA-N 324.833 4.796 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc4ncccc4c3[nH]2)c1F 587150344 CMYHSMYOIJNKRP-QWHCGFSZSA-N 321.330 4.660 0 1 DJAF Cc1ccc(CCc2nc3cccc(C(C)(C)C)c3[nH]2)cc1N 587250808 PWUHLYLPSSJYAH-UHFFFAOYSA-N 307.441 4.536 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(CSC(C)(C)C)CC2=O 587492390 OUIOPXRPBFVNCF-GOSISDBHSA-N 322.470 4.600 0 1 DJAF Cc1ccc(-c2[nH]c3cccc(F)c3c2Cn2ccnc2)cc1 587636387 ZNZWCTRWJCLBSP-UHFFFAOYSA-N 305.356 4.527 0 1 DJAF CCC(C)(C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817682 DPEXOOSDGOTUSF-LKFCYVNXSA-N 314.242 4.600 0 1 DJAF Cc1cc2c(cc1F)[C@]1(CC[C@H](Cc3ccccc3)C1)NCC2 962087137 BNBGAXPTAVTAFE-DYESRHJHSA-N 309.428 4.518 0 1 DJAF Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](C)OC(O)=C32)cc1 101709447 KZXGPNGPOAPKEG-BFUOFWGJSA-N 320.392 4.813 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 586897359 CAZASZNFIQNIST-UHFFFAOYSA-N 304.324 4.742 0 1 DJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(c2ccccc2)C1 587483622 REACALSDWFLLKB-UHFFFAOYSA-N 322.404 4.626 0 1 DJAF CC/C(=C\c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(C)cc1 587967986 QZXMCRRVRIWFPA-GXDHUFHOSA-N 320.392 4.593 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C 2356459381 JXWIRRRZGAWCPK-YVTWGWGSSA-N 316.441 4.617 0 1 DJAF C=CC(C)=CC[C@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2CC[C@@]1(C)O 2356489385 VYYQHKVFFRYRIH-FLFBIERCSA-N 320.473 4.567 0 1 DJAF C=C[C@]1(C)O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1=O 15168634 YCXYYSOMBUICDN-MKRDWBOCSA-N 304.474 4.922 0 1 DJAF biogenic O=C(O)Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 26255751 JYNBLSJEKKVGMN-UHFFFAOYSA-N 312.365 4.848 0 1 DJAF CN1[C@H]2CC[C@@H]1[C@@H](Cc1ccccc1)C[C@H]2Cc1ccccc1 28528351 IVOKVSCIEVHNAL-ZDNVTZCJSA-N 305.465 4.571 0 1 DJAF COc1ccc(-c2cc(Oc3cccc(OC)c3)ccn2)cc1 95579870 QBRFHDAWZNJHIS-UHFFFAOYSA-N 307.349 4.558 0 1 DJAF O=C(O)CCCCCC[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1cccnc1 100021557 SMSRXWFVIGHRDT-MFWIUYSUSA-N 301.430 4.637 0 1 DJAF CCCCN(C(=O)C(C)C)c1nc(-c2ccc(Cl)cc2)co1 169338578 KLYARDOEOYNXNI-UHFFFAOYSA-N 320.820 4.784 0 1 DJAF C/C(=C\C(=O)O)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC[C@@]21CO1 238749637 AHTWDRQYHUGSCT-AURNZOGRSA-N 320.473 4.809 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586887023 RSKPDMBTQQFGCL-KXBFYZLASA-N 308.812 4.896 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4c(Cl)nccc4[nH]3)cc2)o1 586902791 HGCJCKZKDSPONE-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF Cc1oc2c(c1-c1nc3ccc(Cl)c(C)c3[nH]1)C(=O)CCC2 586904753 ZIMVSSQGKFIYMF-UHFFFAOYSA-N 314.772 4.612 0 1 DJAF Cc1ccc(C)c2[nH]c(-c3ccc(-c4nccs4)cc3)nc12 587024176 XTQDDVZBHOWHHG-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF Clc1cnc2[nH]c([C@@H]3Cc4ccccc4S3)nc2c1Cl 587042434 JMOUFIHJZFIBDT-JTQLQIEISA-N 322.220 4.654 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587160281 ABCVNASLQLFFNN-NEPJUHHUSA-N 320.289 4.992 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3)o1)O2 587412165 MHSUJQAJBROMEH-IBGZPJMESA-N 319.360 4.544 0 1 DJAF COC(=O)c1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Cl)cc12 587624497 KLTVRXCGOLAFNO-UHFFFAOYSA-N 317.747 4.722 0 1 DJAF COc1cc(C2(c3nc4ccc(Cl)cc4[nH]3)CC2)ccc1C 587924695 BEIAILCBFDUNRS-UHFFFAOYSA-N 312.800 4.613 0 1 DJAF COc1ccsc1[C@@H]1NCCc2cccc(-c3ccccc3)c21 962661793 KNEZBEHGSQRPDQ-LJQANCHMSA-N 321.445 4.659 0 1 DJAF Fc1ccc(COc2ccccc2-c2nc3cccnc3o2)cc1 1772655344 USBRHBSCALGVDW-UHFFFAOYSA-N 320.323 4.608 0 1 DJAF CC(C)=CCCC(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@H]2[C@H]1C)C(=O)O 2356787802 VSUMTMMRZTVYBL-XGXHKWSGSA-N 318.457 4.894 0 1 DJAF CC1(C)[C@H]2CC[C@]3(C)c4occc4CC[C@@H]3[C@]2(C)CC[C@H]1O 2356789078 CVYOLNYXSHOROC-BIQFIRCYSA-N 302.458 4.697 0 1 DJAF Nc1sc2ccccc2c1C(=O)c1cccc2ccccc12 13493376 QHNCOVLHDMVPLB-UHFFFAOYSA-N 303.386 4.868 0 1 DJAF COc1nc2ccccc2c2c1c(C)nn2-c1cccc(Cl)c1 26744953 CXQFSIVAXRJKRT-UHFFFAOYSA-N 323.783 4.544 0 1 DJAF COc1ccc2c(c1)[C@@H](c1ccc(C)cc1)[C@@H]1CCCN(C)[C@H]21 27518078 MOGWQMLFHYNUGV-SESVDKBCSA-N 307.437 4.532 0 1 DJAF CCCC[C@@H](c1ccccc1)N1CCC(O)(c2ccccc2)CC1 28708095 WQECIXIOLXNRTH-NRFANRHFSA-N 323.480 4.902 0 1 DJAF in-vivo COc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1 34644559 QNQDKAUOHMKICR-UHFFFAOYSA-N 301.389 4.957 0 1 DJAF C[C@@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12 49072683 KAWDUHFGBOIYCO-AWEZNQCLSA-N 310.466 4.552 0 1 DJAF C[C@]1(O)C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@H]1C3 101184453 ZZDXRSKJVYHRCE-JTSSGKSMSA-N 300.442 4.667 0 1 DJAF O=C(O)c1ccc(OCc2ccccc2-c2ccccc2)cc1 138011802 FRQJVMAPNAZJSO-UHFFFAOYSA-N 304.345 4.631 0 1 DJAF Cc1cc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2cc1C 587027910 JEBSNBMKCAAOML-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF Cc1ccc2c3c(c4c(nc13)CC[C@H](C)C4)-c1ccccc1C2=O 587099975 BWRFOLWTEJDSMP-LBPRGKRZSA-N 313.400 4.879 0 1 DJAF CC(=O)[C@H]1[C@H]2CCC[C@H]2C=C[C@H]1CCC=CCc1ccccn1 2356657089 USGQADYZRWUBHS-IZZBFERCSA-N 309.453 4.768 0 1 DJAF C[C@@](O)(c1ccccc1)c1nc(/C=C/c2ccccc2)cs1 61903886 GMVCCLPPAITUKR-JXOMPUQVSA-N 307.418 4.569 0 3 DJAF CC(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1 3834003 ZQBLSLFKJNHPPG-UHFFFAOYSA-N 314.172 4.749 0 1 DJAF COc1ccc2c(c1)[C@@H]1CCCN(CCc3ccccc3)[C@H]2C1 27523715 OBYSMWXDYKYWAZ-UTKZUKDTSA-N 307.437 4.562 0 1 DJAF COc1cccc2c(CCCN3CCCC(C)(C)C3)cccc12 28711311 MKPZFZKBPYFROB-UHFFFAOYSA-N 311.469 4.903 0 1 DJAF CCCCCCc1ccc2c(c1)Cc1cc(OC)ccc1[C@@H]2CN 40937716 IEOVMMSCCNWORJ-JOCHJYFZSA-N 323.480 4.813 0 1 DJAF C[C@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@]1(C)CCc1ccoc1 238740483 GYQICJPGOHABHH-XFHUWUJUSA-N 314.425 4.528 0 1 DJAF CCCC[C@H]1CN(C(c2ccccc2)c2ccccc2)CC[C@H]1N 253655993 OJLIZWWFCLNTKT-LEWJYISDSA-N 322.496 4.615 0 1 DJAF in-vivo Oc1c(-c2ccccc2)cccc1-c1nc2ccnc(Cl)c2[nH]1 586897179 ZYIJKDDCGKLXDY-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587105092 NXMLVVVFBIUFRZ-UHFFFAOYSA-N 322.367 4.695 0 1 DJAF Fc1nc(Cl)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587177631 RGVHPLDFUSBKPR-UHFFFAOYSA-N 316.550 4.724 0 1 DJAF Cc1c(Cl)ccc2nc(-c3ccc4ccccc4c3N)[nH]c12 587253971 IWUIUXPJLYEVIX-UHFFFAOYSA-N 307.784 4.927 0 1 DJAF O=C1C[C@@H](C2CCC(F)(F)CC2)Oc2c1ccc1c2CCCC1 587508049 REIPOXBEJKEKFT-KRWDZBQOSA-N 320.379 4.725 0 1 DJAF Cc1cc(C)cc(OCc2nc3ccc(OC(C)C)cc3[nH]2)c1 587565102 WFZVSWLJKKCKJG-UHFFFAOYSA-N 310.397 4.546 0 1 DJAF COc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1O 587787692 XAFLURCKDRSSTA-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF COc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1 13796363 RJMUGLYVCLYNDC-UHFFFAOYSA-N 320.458 4.514 0 1 DJAF C1=C[C@H]2CC[C@@H]1[C@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCCC1 27308831 RBUWJVDSTORLDM-VAKZPMALSA-N 306.453 4.702 0 1 DJAF CC(C)=CCN1C[C@@H](C)n2c(=S)[nH]c3cccc(c32)[C@H]1C 33488105 QJPJZVQFAPXTPA-CHWSQXEVSA-N 301.459 4.603 0 1 DJAF Fc1ccccc1-n1cnnc1-c1ccc(-c2ccccc2)cc1 66100816 FVSVKWVILIBWOO-UHFFFAOYSA-N 315.351 4.740 0 1 DJAF Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccc(F)cc2)n1 72108837 MHFAEQWEFZACHX-UHFFFAOYSA-N 318.355 4.816 0 1 DJAF CC1=Nc2ccc(Cl)cc2C[C@H](c2ccccc2F)N1C 100888455 JCPGURNZLQGFIK-QGZVFWFLSA-N 302.780 4.758 0 1 DJAF C[C@H](CC(=O)O)CC(=O)c1ccc(Sc2ccccc2)cc1 169320114 BEGXNYDLAPCBGR-ZDUSSCGKSA-N 314.406 4.521 0 1 DJAF CC1=C[C@@H]2OC(=O)C(C)=C2CCC(C)=CCC[C@@H](C)C(=O)CC1 255217576 HKOGWSMBRHOKTR-BEFAXECRSA-N 316.441 4.680 0 1 DJAF CC(C)(C)c1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2n1 586892279 WGSJESVRGCJSOS-VFNWGFHPSA-N 317.436 4.627 0 1 DJAF Cc1ccc2c3c(c4c(nc13)CC[C@H](F)C4)-c1ccccc1C2=O 586995374 GIZPMQOVNPVEDO-LBPRGKRZSA-N 317.363 4.581 0 1 DJAF Fc1cccc2c(-c3nc4cc(Cl)c(Cl)cc4[nH]3)n[nH]c12 587176839 VCPPEASLHUPXDF-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)([C@H]2CC2(Cl)Cl)N1 962958718 UUFOTEOTHYJHNK-QSGSBWRWSA-N 323.267 4.501 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(O)cc(C)cc4[C@H]3CC[C@]12C 2356790159 FFWYHRPRHYSMPF-WCHRNTOKSA-N 312.453 4.762 0 1 DJAF CC(C)NC(=O)c1cccc2c(-c3ccc(F)c(F)c3)coc12 61905907 ATNFWBYCRXYGQH-UHFFFAOYSA-N 315.319 4.516 0 3 DJAF C[C@@H]1CCC[C@@H](C)N1CCc1cccc([C@H](O)c2ccccc2)c1 39297355 OJYOGMQSURVNAJ-JBYIUTFZSA-N 323.480 4.574 0 1 DJAF O=c1oc(OCCCC2CCCC2)c(Cl)c2ccccc12 40845266 CBTCYOPWJJCDQT-UHFFFAOYSA-N 306.789 4.796 0 1 DJAF CC[C@@H](c1ccc(-c2cc(C)c(O)c(C)c2)cc1)n1ccnc1 43022649 DBNZDJDCWSGGOH-IBGZPJMESA-N 306.409 4.872 0 1 DJAF c1ccc(-c2ccc3nc(-c4ccc5nc[nH]c5c4)[nH]c3c2)cc1 66074285 QTWJCDYKMZNQDJ-UHFFFAOYSA-N 310.360 4.773 0 1 DJAF C/C(=C\C(=O)O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 142093506 IYXKFHZDYXAAFO-JEGIHWEWSA-N 322.489 4.791 0 1 DJAF biogenic,in-vitro CCc1ccc(-c2nc3c(cnc4ccccc43)[nH]2)cc1CC 586879170 LFDVUKOZZUSFRZ-UHFFFAOYSA-N 301.393 4.903 0 1 DJAF c1ccc2c(c1)ncc1nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586888331 IPVSBDKYOVJHSS-FCMVICDYSA-N 303.409 4.579 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1C[C@H]3CC[C@H]1C3)CC2=O 587491748 YUTVVPRYMUHJBQ-YDYCPSOVSA-N 314.425 4.505 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1ccc(F)cc1 587623955 AXCVAHQPHULQSE-UHFFFAOYSA-N 301.748 4.808 0 1 DJAF Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1 1772641112 VOZFGFKTXNHCLF-UHFFFAOYSA-N 318.273 4.796 0 1 DJAF Oc1ccccc1-c1cc(-c2ccccc2)nn1-c1ccccc1 1857756575 QNKVYDAEYOSHLV-UHFFFAOYSA-N 312.372 4.912 0 1 DJAF C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@](C)(O)C[C@@]2(C)[C@@H]1CC[C@]2(C)O 2356305134 AUJYFVLNTWWEIM-GXQGPDAOSA-N 320.517 4.531 0 1 DJAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356640935 WOWBZVWYOQOVBM-SOAMZJECSA-N 302.458 4.982 0 1 DJAF CN(C)[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 29481114 VTUWUYTVHRWRGM-CXAGYDPISA-N 322.235 4.837 0 1 DJAF COc1cc(OC)cc(-c2ccccc2-c2ccc(O)cc2)c1 35929342 WBVVLROKTBXXTP-UHFFFAOYSA-N 306.361 4.743 0 1 DJAF in-vivo C[C@@]1(c2ccccc2)CCN(c2ccccc2Cl)C(=O)O1 72116704 PNIHGQHDPPRIPD-KRWDZBQOSA-N 301.773 4.602 0 1 DJAF Cn1ccc2c(-c3cccc(C=O)c3)cc3c(c21)[C@H]1CC[C@@H]3O1 95566293 DYKUHRUAZBUTSP-ZWKOTPCHSA-N 303.361 4.564 0 1 DJAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@@H]1C2 103021698 FAWYJKWTZBQTRU-CGEWXTDFSA-N 313.224 4.686 0 1 DJAF Cc1ccc2c3c(c(CC(C)C)cnc13)-c1ccccc1C2=O 587099893 WYFUAICXKBRBJU-UHFFFAOYSA-N 301.389 4.953 0 1 DJAF Cc1ccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2c1 587133385 PQXSUAZBJSKXHG-UHFFFAOYSA-N 323.154 4.548 0 1 DJAF c1ccc2sc(Cc3cc4c5c(cccc5n3)CC4)nc2c1 587360668 OYOHWULOSMXZIO-UHFFFAOYSA-N 302.402 4.534 0 1 DJAF COc1cc2c3c(c1)O[C@@H](C[C@H](C)CCC=C(C)C)[C@@H](C2)C3=O 587444058 CBYFJCWBLAVJSA-XYPHTWIQSA-N 314.425 4.584 0 1 DJAF O=C1C[C@@H](CCc2ccccc2F)Oc2c1ccc1c2CCCC1 587501899 GMVCFIFIYJRDFW-MRXNPFEDSA-N 324.395 4.671 0 1 DJAF COc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 653785903 LCTUFHOVCNENQS-UHFFFAOYSA-N 316.360 4.808 0 1 DJAF Cc1ccccc1NC(=O)c1nc2cc(Cl)ccc2s1 1857646495 OZRHFANPZGBRNK-UHFFFAOYSA-N 302.786 4.510 0 1 DJAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CCC(=CC(=O)O)O2 2356353189 JRTIPZZHBKLULA-OYYCAODRSA-N 306.446 4.767 0 1 DJAF CC(C)C=Cc1c(O)ccc2c1O[C@H](c1ccccc1)CC2=O 2356434673 AISOGEAVKZHKCU-IBGZPJMESA-N 308.377 4.768 0 1 DJAF CC(=CCO)CCC1=C(C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C 2356794688 LIPBINRJMRQGEO-CMKODMSKSA-N 306.490 4.619 0 1 DJAF COc1ccc(Cc2c(C(C)(C)C)nc3ccc(C)cn23)c(C)c1 95566534 WSRDAYVVRGFJGW-UHFFFAOYSA-N 322.452 4.848 0 3 DJAF CC[C@@H](NCc1coc(-c2cccc(F)c2)n1)c1ccccc1 72181136 QAZAUTIQGJPISC-GOSISDBHSA-N 310.372 4.722 0 1 DJAF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CCO 82123421 NSRKLZRKJJQJLD-YTYFBAJQSA-N 322.489 4.649 0 1 DJAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3cc(Cl)cc(Cl)c3[nH]1)C2 586884365 HNFQOQJOVURVBI-LPEHRKFASA-N 321.207 4.509 0 1 DJAF O=C(c1ccc(-n2cccn2)cc1)c1coc2ccc(Cl)cc12 587278501 OVCOACUEEQWDKW-UHFFFAOYSA-N 322.751 4.503 0 1 DJAF CCCC1CCC([C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587405352 KTHXNPJDGBYSEC-WTNGLUPJSA-N 301.430 4.518 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cccc(OC)c2[nH]1 587950749 CIRFQRLDBXOCNB-GUTXKFCHSA-N 302.418 4.618 0 1 DJAF Cc1cc(O)c([C@@H](C)CCCC(C)(C)O)cc1Br 2356424357 SNIJSAQTVULEGK-JTQLQIEISA-N 315.251 4.508 0 1 DJAF FC(F)(F)c1ccccc1[C@@H]1CN2CCC[C@H]2c2ccccc21 29232295 SHCOLCHGMWDOLN-AEFFLSMTSA-N 317.354 4.988 0 1 DJAF CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(F)cc3)[C@H]12 40847714 NKKUEIFRKHGZLD-ASKNOMKYSA-N 314.400 4.812 0 1 DJAF COc1ccc(-c2ccccc2)cc1NC(=O)C1CCCCC1 58590665 ZBFJOJMTHZFIKO-UHFFFAOYSA-N 309.409 4.881 0 1 DJAF Clc1cccc(Oc2cc(NC3CCCCC3)ncn2)c1 82067583 IEDIYMSPDZWLSI-UHFFFAOYSA-N 303.793 4.667 0 1 DJAF CCOc1ccc(-c2cc(N[C@@H](C)c3ccccc3)ncn2)cc1 82160556 NKRVHSFWUSKEIG-HNNXBMFYSA-N 319.408 4.715 0 1 DJAF C[C@H](c1nc2ccc(F)cc2[nH]1)c1ccccc1C(F)(F)F 587096920 DNVUVKBRNSFGEM-VIFPVBQESA-N 308.278 4.873 0 1 DJAF O=C(c1cccc(SC(F)F)c1)c1coc2ccccc12 587281105 VNOBNCACYACCCZ-UHFFFAOYSA-N 304.317 4.979 0 1 DJAF Fc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c(F)c1F 587966491 IEKJODMARLPDFA-UHFFFAOYSA-N 318.342 4.820 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCCc1ccccc1 978633 NVKJJLOASZCIGJ-FQEVSTJZSA-N 304.437 4.686 0 1 DJAF O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2ncccc12 28393774 TWGKEDPPHSZRCI-UHFFFAOYSA-N 324.409 4.603 0 1 DJAF CCN(CC)Cn1c(/C=C/c2ccccc2)nc2ccccc21 32016821 WWZBSGYFMZWAPR-CCEZHUSRSA-N 305.425 4.506 0 1 DJAF O[C@]1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21 64549997 OZXBEIHRSWLQHT-GFCCVEGCSA-N 324.129 4.561 0 1 DJAF Fc1ccc(F)c(-c2cc(N[C@@H]3CCc4ccccc43)ncn2)c1 82161230 YJUCNUJOPDNQBQ-QGZVFWFLSA-N 323.346 4.521 0 1 DJAF Cc1oc2c(c1-c1nc3cccc(C(C)(C)C)c3[nH]1)C(=O)CCC2 586904196 SOIXKDXIXLCCNB-UHFFFAOYSA-N 322.408 4.948 0 1 DJAF COc1ccc(-c2nc3ccc(F)c(C)c3[nH]2)c(C(F)(F)F)c1 587098901 ZHLAUKDSOUOTHT-UHFFFAOYSA-N 324.277 4.705 0 1 DJAF Cc1ccc2c3c(c4c(nc13)[C@@H]1C[C@@H]1CC4)-c1ccccc1C2=O 587100385 IOPVDDSRUFDOJL-YVEFUNNKSA-N 311.384 4.804 0 1 DJAF Fc1ccc2c(-c3nc4ccc5c(c4[nH]3)CCCC5)coc2c1 587174923 OAAUHHZAFGSPOQ-UHFFFAOYSA-N 306.340 4.994 0 1 DJAF C[C@H]1Cc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527403 UZZKPTYJHGPEFS-RCDICMHDSA-N 318.416 4.618 0 1 DJAF Cc1ccc2nc(COc3cccc(OCC(C)C)c3)[nH]c2c1C 587565907 MOFKGYSMFHJSDA-UHFFFAOYSA-N 324.424 4.794 0 1 DJAF CCC[C@@H](c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C(C)C 587955365 ICHQLVQPNFUSQA-OAHLLOKOSA-N 322.456 4.934 0 1 DJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1cccc2c1CCCC2 963103660 LJAZGTLWIOHUMP-XMSQKQJNSA-N 321.439 4.814 0 1 DJAF O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1 1857580851 NKFCUHMOEKHJLB-UHFFFAOYSA-N 318.351 4.730 0 1 DJAF Cc1ccc2c(c1)C1=NCCN1C(c1ccc(C(C)(C)C)cc1)=C2 13740230 PNHLLULWMDGENR-UHFFFAOYSA-N 316.448 4.866 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CCC[C@@]1(C)C(=O)O)O2 15194889 GCTKCJZLGLQMMV-DFQSSKMNSA-N 316.441 4.785 0 1 DJAF biogenic CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@H](C(=O)O)CCO[C@]3(C)CC[C@H]12 95486251 YFIPORYTRCKHQY-BUSATUKNSA-N 322.489 4.889 0 1 DJAF biogenic,in-vitro CC(C)=CCC/C(C)=C/COc1cc(O)c2ccc(=O)oc2c1 238741264 IMUPQGLYMLQRFJ-NTEUORMPSA-N 314.381 4.570 0 1 DJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2nccc(C)c2[nH]1 587067154 VZFWCZVBXPAQJB-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF O=C(c1cc(F)c(F)cc1F)c1coc2ccc(Cl)cc12 587277829 FHBUENLMUVAFFR-UHFFFAOYSA-N 310.658 4.735 0 1 DJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1cc(Cl)cnc1Cl 587638422 KWDZRZWOHHWMCZ-UHFFFAOYSA-N 321.163 4.543 0 1 DJAF CC[C@H]1c2nc3ccccc3cc2[C@@H]2CCN(C)[C@@H]3CCC[C@H]1[C@@H]23 1772615273 KEJODPUXDHGKCO-ZUKOONMSSA-N 320.480 4.946 0 1 DJAF COc1cc2c(cc1O)CC[C@]21SCc2ccccc2S1 2356321683 KTLDECQXGYBBRT-QGZVFWFLSA-N 316.447 4.539 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C 2356434498 TVYYZQQFYMYKLH-HLIPFELVSA-N 320.473 4.569 0 1 DJAF CN(C)C1C=CC(=C2C=CN(Cc3cccc(Cl)c3)C=C2)C=C1 2356825754 HFTMSLBLOPBPGD-UHFFFAOYSA-N 324.855 4.536 0 1 DJAF CC(C)=CCC/C(C)=C/CNC(=O)CCc1c[nH]c2ccccc12 3833912 MACRBBRVTVNBAI-GHRIWEEISA-N 324.468 4.909 0 1 DJAF CC(C)c1ccc(O[C@H](Cc2cccc(Cl)c2)C(=O)O)cc1 13604703 XPNFVTYSHZZIQS-QGZVFWFLSA-N 318.800 4.538 0 1 DJAF CCCC[C@H](c1ccccc1)N1CCC(O)(c2ccccc2)CC1 28708094 WQECIXIOLXNRTH-OAQYLSRUSA-N 323.480 4.902 0 1 DJAF in-vivo CC(/C=C/C[C@H](C)CCCC(C)(C)OC=O)=C\C(=O)OC(C)C 29317181 VDWCTNVIYQLZJW-RIKAZDIPSA-N 324.461 4.589 0 1 DJAF CC[C@H](c1ccc(-c2ccc(NC(C)=O)cc2)cc1)n1ccnc1 40977554 GMHNBYFCCAFDRN-HXUWFJFHSA-N 319.408 4.508 0 1 DJAF CC(C)=CCN1Cc2ccccc2-c2c([nH]c3ccccc23)C1=O 43121507 BTRXHDXKBWKDIC-UHFFFAOYSA-N 316.404 4.757 0 1 DJAF O=C1Nc2ccccc2[C@@]1(c1ccc(O)cc1)C1CCCCCC1 64528180 NJCOISOJXZOEBA-NRFANRHFSA-N 321.420 4.601 0 1 DJAF CN(C)CCC/C=C(/c1ccc(Cl)cc1)c1ccccn1 169349861 OYNMKKRCHLIVGL-IDUWFGFVSA-N 300.833 4.509 0 1 DJAF N#Cc1cc([N+](=O)[O-])ccc1Nc1ccccc1-c1ccccc1 325598142 CVZUZPBNEWVSJD-UHFFFAOYSA-N 315.332 4.877 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3ccccc31)CC2=O 587478358 FUMCLTNNNHSPQR-OAQYLSRUSA-N 322.404 4.542 0 1 DJAF O=C1C[C@H](c2cc(F)cc(F)c2)Oc2c1ccc1c2CCCC1 587508122 YVLLRTSWLQIVDX-GOSISDBHSA-N 314.331 4.550 0 1 DJAF CCCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813487 OBWDPVQNOBKCCB-ZUZCIYMTSA-N 314.242 4.528 0 1 DJAF CCCC/C=C/c1nc2cc(Br)c(F)c(F)c2[nH]1 587965573 NENFYIBVYWVPBM-AATRIKPKSA-N 315.161 4.807 0 1 DJAF CCCc1cccc([C@@H]2N[C@@H]3CC[C@H]3c3ccc(OC)cc32)c1 962995341 MUKCTFHGVBMZJB-TYPHKJRUSA-N 307.437 4.586 0 1 DJAF Cc1cncc(Cc2ccc(Sc3ccccc3F)nc2)c1 1772584710 GWQYBTSSAHSJPL-UHFFFAOYSA-N 310.397 4.666 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)C=Cc1ccoc1 2356441898 HWMVTXTZQHRLDO-IXMYUCAJSA-N 312.409 4.932 0 1 DJAF COc1ccc(Nc2cc3[nH]c(-c4ccccc4)cc3cn2)cc1 74372992 IQHHTYZEQBRNHS-UHFFFAOYSA-N 315.376 4.982 0 3 DJAF CCCCC/C=C/C=C/C=C/c1c(O)ccc(O)c1C(=O)O 40874688 HLFSQICECWPJNL-OBWVEWQSSA-N 302.370 4.502 0 1 DJAF COc1c(-c2occ(C)c2C(=O)O)ccc2c1CCCC2(C)C 45288054 OIPZBTSWNRICJQ-UHFFFAOYSA-N 314.381 4.576 0 1 DJAF C[C@H]1CC[C@]2(C)C(CO)=CCC[C@H]2[C@]1(C)CCc1ccoc1 145454516 YQRXYOHAFOQXMN-KCUHQSDYSA-N 302.458 4.983 0 1 DJAF Fc1cc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2cc1F 587097127 FIEIRFWLDAHGPV-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF CCc1ccccc1NC(=O)c1nc2cc3ccccc3cc2[nH]1 587240405 DAGAEAYGYOTSLI-UHFFFAOYSA-N 315.376 4.531 0 1 DJAF CCCCC1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446904 HVOSWRQEQRTBBS-WGAFOPHPSA-N 314.425 4.562 0 1 DJAF C=Cc1cccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587478183 FJTYWVWQHMVOCG-IBGZPJMESA-N 308.377 4.694 0 1 DJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(C)ccc(C)c2[nH]1 587931786 SZCYCCQVFCIGHU-YWZLYKJASA-N 306.409 4.634 0 1 DJAF COC[C@]1(O)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 2356584334 BQFGIYIXNMIOIF-RFFXPFOISA-N 320.517 4.797 0 1 DJAF CCCC[C@@H]1CN=C(S)N1CCC12CC3CC(CC(C3)C1)C2 15952991 DDNJBOPCKTYBIL-YMVOSSCXSA-N 320.546 4.753 0 3 DJAF c1ccc([C@H]2CCC[C@H]3c4[nH]c5ccccc5c4CCN32)cc1 28567561 ZPEMCDCOAWNLMW-UXHICEINSA-N 302.421 4.992 0 1 DJAF CC1=C[C@@H](O)[C@H]([C@@H](C)CC[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CC1 38329394 JTUWBMRONSWGPE-XUBFPOGISA-N 306.490 4.714 0 1 DJAF Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1 45190560 VBAYIVBRKSERFP-UHFFFAOYSA-N 313.360 4.746 0 1 DJAF CCCCC[C@H]1C=C[C@H](CCCCC[C@@H](CO)C(=O)O)CC1 85492940 ZMMAUSVHZLRLFG-BZSNNMDCSA-N 310.478 4.793 0 1 DJAF biogenic,in-vitro CCCCn1c(-c2cccc(Cl)c2Cl)n[nH]c1=S 299830746 NYQVQAVYPSFABC-UHFFFAOYSA-N 302.230 4.715 0 1 DJAF c1ccc2c(c1)C[C@H](c1nc3ccc4c(c3[nH]1)CCCC4)S2 587043567 RYWFVNPZFOEYET-QGZVFWFLSA-N 306.434 4.831 0 1 DJAF CC(C)(C)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587176972 XRNXVLIHOAQKEX-UHFFFAOYSA-N 308.360 4.543 0 1 DJAF O=C1C[C@H]([C@H]2CCc3ccccc32)Oc2c1ccc1c2CCCC1 587526769 RZYHLQFOMYQEPY-GHTZIAJQSA-N 318.416 4.629 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CC=CCC2)N1 587822221 JHSRIHZQGXZJTJ-GDLVEWKHSA-N 324.237 4.520 0 1 DJAF FC(F)(F)Oc1ccc(-c2nc[nH]c2-c2ccsc2)cc1 653856813 DPLPLYAQZXKRCX-UHFFFAOYSA-N 310.300 4.704 0 1 DJAF CNCC[C@@H](Oc1cccc2ccccc12)c1ccccc1OC 13588078 OZRCVSKLTROWSZ-OAQYLSRUSA-N 321.420 4.578 0 1 DJAF CC[C@@H]1CCCCN1c1nc(C)nc2cc(-c3ccccc3)[nH]c12 13835001 GUVWWHGYMBLELN-MRXNPFEDSA-N 320.440 4.702 0 1 DJAF CC[C@H](C)COc1ccc([C@H](CC(=O)O)c2ccccc2)cc1 14978868 WUSUIPCZTUWOIS-HNAYVOBHSA-N 312.409 4.718 0 1 DJAF CCCCc1cnnn1-c1c(Cl)cc(Cl)cc1Cl 28825638 KWCDETUHFZCWEV-UHFFFAOYSA-N 304.608 4.570 0 1 DJAF Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)cc12 96907777 DOOVOCKWYMYRGX-UHFFFAOYSA-N 303.390 4.608 0 1 DJAF Fc1ccc(-c2nnc(CCCc3c[nH]c4ccccc34)o2)cc1 96917134 ORUQBIYLQDOYCK-UHFFFAOYSA-N 321.355 4.532 0 1 DJAF Fc1ccc(CC(c2cccnc2)c2cccnc2)c(C2CC2)c1 117922023 UYIPXDGPIGXHCH-UHFFFAOYSA-N 318.395 4.868 0 1 DJAF CN1[C@H]2CCC[C@H]1[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)C2 253685420 IYBKEDHHRDRBQJ-JSXRDJHFSA-N 319.448 4.526 0 1 DJAF CC(C)CCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990369 CAEXSQXQGOCUHO-UHFFFAOYSA-N 317.388 4.740 0 1 DJAF Fc1cc2[nH]c(CCc3ccccc3Cl)nc2cc1Cl 587059759 VMJDSBOEIKPXIS-UHFFFAOYSA-N 309.171 4.794 0 1 DJAF Cc1cc(Cl)cc2nc(-c3ccc4ccccc4c3N)[nH]c12 587253582 CXXUTLMPFXOCKK-UHFFFAOYSA-N 307.784 4.927 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CCC)([C@@H](C)CC)CC2=O 587489994 QKEQJVIITFTGIJ-ORAYPTAESA-N 304.430 4.895 0 1 DJAF CC(=CCO)[C@@H]1C[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)O1 2356497759 YDGSWMWTXODLJD-CAVMOMJPSA-N 306.490 4.715 0 1 DJAF C=C/C=C/[C@H](CCc1ccc(O)cc1)c1cc(OC)ccc1O 13430749 JVHUHJDSTZFVKX-DWTRPJMMSA-N 310.393 4.565 0 1 DJAF COc1cc2c(cc1C(C)=O)CC[C@@H]1C(C)(C)CCC[C@]21C 14613936 CAMSIQFCDJQXMD-UYAOXDASSA-N 300.442 4.928 0 1 DJAF biogenic C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2c(cn1)sc1ccccc12 26839694 OKJNPWYUEVVLKV-BETUJISGSA-N 324.449 4.853 0 1 DJAF O=C(Nc1cccc(-c2ccc(O)cc2)c1)OC1CCCCC1 59063148 AGSRZPPYXNIMFF-UHFFFAOYSA-N 311.381 4.940 0 1 DJAF CC(C)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1 82160179 POUFDYDMXAWUDH-UHFFFAOYSA-N 303.409 4.879 0 1 DJAF COc1ccc(-c2cc3cc(F)cc(Cl)c3[nH]2)cc1OC 96908478 COZONXRATIOJMP-UHFFFAOYSA-N 305.736 4.645 0 1 DJAF O=NCc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 587190537 PHVCVHQTJRZQOI-UHFFFAOYSA-N 306.152 4.803 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(Cl)c1Cl)O2 587378805 QEQNDERYIJSWQO-AWEZNQCLSA-N 322.191 4.591 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)cc(C)c1)CC2=O 587484589 SWJVMDJQPZQDRO-LJQANCHMSA-N 310.393 4.668 0 1 DJAF CCCOc1cc2nc([C@@H](C)CC)[nH]c2cc1Br 587957051 YUQBTPCDRSPZEI-VIFPVBQESA-N 311.223 4.628 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCc1cc(F)ccc1C2 963244392 WNHLRYRWLOTPAA-AOMKIAJQSA-N 323.455 4.867 0 1 DJAF CCCCc1ccc(-c2c(C)[nH]c(=O)n2Cc2ccccc2)cc1 1551860 LQLSODNHCPNHFI-UHFFFAOYSA-N 320.436 4.543 0 1 DJAF O=C(O)CCCCCCc1cc(Cc2ccccc2)cs1 26956951 IVPAEEKCBJKRLF-UHFFFAOYSA-N 302.439 4.917 0 1 DJAF O=C1c2ccc(O)cc2CC[C@@H]1Cc1ccc(Cl)cc1Cl 34052840 SAATWKBRFXMROS-GFCCVEGCSA-N 321.203 4.687 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)c(C(F)(F)F)c1 95580645 LFKWVDHNWBUTDZ-OCCSQVGLSA-N 315.310 4.918 0 1 DJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(C)C)ncc2c1 169699949 CWTANYORWHRSCW-UHFFFAOYSA-N 322.383 4.944 0 1 DJAF CC1(C)CC(=O)[C@@H]2C(=NC(c3ccccc3)=C[C@H]2c2ccco2)C1 169723780 ZRMJMZUGRFBWRU-YWZLYKJASA-N 319.404 4.864 0 1 DJAF Cc1cc(C(=O)c2coc3ccccc23)ccc1C(F)(F)F 587281057 RRMAUKUUBAVDSW-UHFFFAOYSA-N 304.267 4.991 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3occc13)CC2=O 587476376 BSUXCZSDARVSSY-LJQANCHMSA-N 322.360 4.797 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)cs1)CC2=O 587495775 TYTCAOXYCUPVEA-CQSZACIVSA-N 322.813 4.766 0 1 DJAF Clc1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1 587949868 DQQMMULCAHWENJ-UHFFFAOYSA-N 316.832 4.702 0 1 DJAF Clc1ccnc2[nH]c(Cc3cccc(-c4ccccc4)c3)nc12 587961732 ORYWXKBOYJZFGP-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF Clc1ccccc1-c1ccc2ncc(-c3cccs3)n2n1 653748774 ZUEKOLGTXMKIMS-UHFFFAOYSA-N 311.797 4.778 0 1 DJAF CC(C)c1c(O)ccc2c1C=C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C 2356757142 UGFFVYQRVJCGSQ-FFZOFVMBSA-N 314.425 4.691 0 1 DJAF CC(C)=CCC[C@@]1(C)c2c(c3c(C)cccc3oc2=O)O[C@H]1C 13416076 SAUZGCXLRDODLW-VBKZILBWSA-N 312.409 4.886 0 1 DJAF biogenic CC(=O)O[C@@H](CCCCc1ccccc1)CCc1ccccc1 40893078 LSVPNGJJGMLLEC-NRFANRHFSA-N 310.437 4.964 0 1 DJAF CCOc1ccccc1-c1nc(CN2CCCC[C@@H]2CC)co1 72101945 HDKZSEXFFAZUJY-INIZCTEOSA-N 314.429 4.505 0 1 DJAF CC[C@@H](C)C(=O)O[C@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C 238739646 DOLZKTWRUOICMF-SYSLWLLYSA-N 316.441 4.617 0 1 DJAF Fc1cnc2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc2c1 587053852 JANSWQXAHRDJOK-PLNGDYQASA-N 308.143 4.574 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(SC)cc2[nH]1 587154277 BLGUKUBHEINKCS-OAHLLOKOSA-N 316.401 4.954 0 1 DJAF Cc1ccc2c(ccc3nc([C@H]4C[C@@H]4c4cccc(F)c4)[nH]c32)n1 587161176 LEABEZGLWHGNTA-CVEARBPZSA-N 317.367 4.830 0 1 DJAF CCC[C@@]1(C2CCCCC2)CC(=O)c2cc(C)cc(N)c2O1 587406136 PLKPVOMQMWECPI-IBGZPJMESA-N 301.430 4.662 0 1 DJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1cccc(Cl)c1C 587633213 VKRZEKCRXGJQBA-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF Cc1ccc(C(=O)c2c(C(F)F)[nH]c3cc(F)ccc23)cc1 587633503 FHNYLHWRVIZMQZ-UHFFFAOYSA-N 303.283 4.784 0 1 DJAF COc1ccc(C(=C(C)C[C@@H](C)C(=O)O)c2ccccc2)cc1 1857590008 AMARXJFXWNSKRH-OAHLLOKOSA-N 310.393 4.628 0 1 DJAF CCc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12 1857649972 XXRXLHYODHJIOH-UHFFFAOYSA-N 305.740 4.509 0 1 DJAF CC=C(C)C(=O)O[C@H]1C=C(C)[C@H](O)CC=C(C)CCCC1(C)C 2356383704 VNKIHXUIEBJFOC-MSOLQXFVSA-N 320.473 4.718 0 1 DJAF CC(C=CC1=C(C)CCCC1(C)C)=CO[C@@H]1C=C(C)C(=O)O1 2356465359 OTIYLZVFQIMLQH-KRWDZBQOSA-N 302.414 4.819 0 1 DJAF C[C@@H]1C[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 2356708493 RQHXQDMMFYGKGP-HZCQGHAUSA-N 304.474 4.976 0 1 DJAF Cc1cccc(-c2c[nH]c([C@@H](O)c3ccc4ccccc4c3)n2)c1 61904567 PKCTYCMEQVOZEN-FQEVSTJZSA-N 314.388 4.620 0 3 DJAF CCCCCCOc1ccc(C(=O)N[C@H]2CCCC2(C)C)cc1 13864679 NGAKXCSSPYNSAS-SFHVURJKSA-N 317.473 4.954 0 1 DJAF Cc1c2c(cc3occc13)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 14883786 MAZMVBKGDXFTOE-YZGWKJHDSA-N 312.409 4.836 0 1 DJAF biogenic Brc1cnc(Nc2cccc3ccccc23)s1 34987632 RVZJJWBOMQYHDF-UHFFFAOYSA-N 305.200 4.802 0 1 DJAF O=C1Nc2ccccc2/C1=C\c1cccc(Oc2ccccc2)c1 40407672 SDHIVYBWQHVMKJ-XMHGGMMESA-N 313.356 4.972 0 1 DJAF Cc1ccc2cc(-c3n[nH]c4ccc(NC(C)C)cc34)[nH]c2c1 66097528 SYGQAWQJZPECRH-UHFFFAOYSA-N 304.397 4.840 0 1 DJAF Cc1cc(C)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)oc2c1 95601834 NGWYXGTXXHVBTR-UHFFFAOYSA-N 323.436 4.748 0 1 DJAF Cc1ccc2c(c1)-c1cnc(n1C)OCCCCCCCCO2 103245664 ZJPOKDSLAIVQKM-UHFFFAOYSA-N 314.429 4.507 0 1 DJAF CC(C)(C)c1cccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c12 587173887 KQIBZHLHBSVHSX-INIZCTEOSA-N 310.372 4.676 0 1 DJAF COc1ccc(C)cc1NCCCc1nc2cc(C)cc(C)c2[nH]1 587229563 YXNRQRJDINMVJH-UHFFFAOYSA-N 323.440 4.541 0 1 DJAF Fc1ccc(F)c(-c2csc(CCc3ccccc3)n2)c1 587921523 BPIBUPBRMKDART-UHFFFAOYSA-N 301.361 4.874 0 1 DJAF CCc1ccc(-c2cn([C@@H]3CCCCc4ccccc43)nn2)cc1 1857605124 CPXLWQRJEMIMOW-OAQYLSRUSA-N 317.436 4.823 0 1 DJAF CCCCC=C[C@H](CC)C[C@@H]1C=C(CC)C(=CC(=O)OC)O1 2356394891 IPIVNSHNRDQYJQ-DOTOQJQBSA-N 306.446 4.941 0 1 DJAF CC1=C(CC[C@H](C)CC(=O)O)[C@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC1 2356405443 TWQHPFBUHOLJSR-RFHZUNJHSA-N 322.489 4.791 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC[C@@H](O)C(C)=C[C@@H]1O 2356463107 OXWXNRAARMNGON-FFGOWVMKSA-N 306.490 4.783 0 1 DJAF CCCCCC=CC=C[C@H](O)CCCCC=CCC(=O)OC 2356610384 IZBZUBCXSHLOAF-SFHVURJKSA-N 308.462 4.720 0 1 DJAF CC1=CC[C@H](O)C(C)=C[C@@H]2[C@@H](CC[C@@H](C)CC(=O)C1)C2(C)C 2356820081 FHZRKZOSEOXBAJ-XEKGUZQTSA-N 304.474 4.681 0 1 DJAF CCc1c(CC)c(OC(C)=O)c2c(C)ccc(C)c2c1OC 5956003 AETDBZFZGCPXNU-UHFFFAOYSA-N 300.398 4.515 0 1 DJAF COc1ccc(-c2nc(-c3ccccc3)c(NC(C)C)o2)cc1 8860585 QZWHEWLOKKQTTQ-UHFFFAOYSA-N 308.381 4.838 0 1 DJAF COc1cc(Oc2csc3ccccc23)cc(OC)c1OC 45353465 XFVFEMPGGNDXNN-UHFFFAOYSA-N 316.378 4.719 0 1 DJAF COC(=O)CCCCCCC[C@@H]1C[C@@H]2[C@@H]1[C@@H]1[C@@H]3[C@@H]4CC[C@@H]4[C@H]3[C@@H]21 535386044 KEHCOLZYLZEADP-VHDQZRPJSA-N 316.485 4.674 0 1 DJAF biogenic,in-vitro Fc1cc2[nH]c(-c3ccoc3C3CC3)nc2cc1C(F)(F)F 586902226 WISXMVAYERTVGP-UHFFFAOYSA-N 310.250 4.858 0 1 DJAF CCc1oc2ccccc2c1-c1nc2cc(OC)c(OC)cc2[nH]1 586903956 OOEANBSZTAVWKF-UHFFFAOYSA-N 322.364 4.556 0 1 DJAF Cc1ccc2c3c(c4c(nc13)CC(C)(C)C4)-c1ccccc1C2=O 587101044 QSHWIKAPGUINOI-UHFFFAOYSA-N 313.400 4.879 0 1 DJAF CC1(C)CCC(Cc2nc3cc(C(F)(F)F)ncc3[nH]2)CC1 587960731 AQBNVIDFXGZTDU-UHFFFAOYSA-N 311.351 4.736 0 1 DJAF CC1=CC[C@H]2CC[C@](C)(O)[C@@H](CC[C@@]3(C)O[C@@H]3CC1)C2(C)C 15195118 YBDSELNXKDAMQU-VBYALHQYSA-N 306.490 4.858 0 1 DJAF biogenic C(=C/[C@@H]1CCCN(CCCOc2ccccc2)C1)\c1ccccc1 29310485 ZWINYGIASUUVGM-JLVIMGNISA-N 321.464 4.881 0 1 DJAF Clc1ccccc1CNc1nccc2c1[nH]c1ccccc12 72176687 OEXQJRPVXMTQQB-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF O=C(Nc1cc2c3ccccc3nc-2c[nH]1)c1ccc(Cl)cc1 101243553 DZILTKYFDUFABI-UHFFFAOYSA-N 321.767 4.573 0 1 DJAF Cc1ccc2nc(-c3ccc(NCc4ccccc4)cc3)cn2c1 169350551 GQDPRIDAQKRCQB-UHFFFAOYSA-N 313.404 4.922 0 1 DJAF CCCCN1C(=O)c2ccccc2N[C@H]1c1ccc(CC)s1 206843922 APIXBRWYSGGSPH-QGZVFWFLSA-N 314.454 4.677 0 1 DJAF CC(C)(C)c1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2n1 586887297 FZERWZAPKGPCIZ-LKWXMQFFSA-N 309.457 4.723 0 1 DJAF Cc1cc(Br)cc2nc(-c3ccoc3C3CC3)[nH]c12 586900699 DPKSLUXIQNJKIH-UHFFFAOYSA-N 317.186 4.771 0 1 DJAF COc1cc(C)c(Cl)cc1-c1cc2c3c(cccc3n1)CC2 587209067 IGUHBGDZSCKGJZ-UHFFFAOYSA-N 309.796 4.971 0 1 DJAF CCCOc1ccccc1-c1[nH]c2ccc(F)c(Cl)c2c1N 587630780 CYEXFISELHOZCC-UHFFFAOYSA-N 318.779 4.998 0 1 DJAF COc1ccc(-c2cccc(-c3nc4cc(C)cnc4[nH]3)c2)cc1 587934966 JLWMVPVDEOIVFK-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF Clc1ccc(CCc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 1857650500 VCQMPPCAYDECQY-UHFFFAOYSA-N 318.207 4.564 0 1 DJAF CC=C(C)C(=O)OCC1=C[C@H](O)[C@H]([C@H](C)CCC=C(C)C)CC1 2356545351 RHEHVLIPKYPSSK-NEWSRXKRSA-N 320.473 4.576 0 1 DJAF CC1=CCC[C@@](C)(O)C=C[C@@](O)(C(C)C)CCC(C)=CCC1 2356652723 NUOXLOLARGRCGE-WOJBJXKFSA-N 306.490 4.928 0 1 DJAF c1ccc(C2CCN(CCc3cc4ccccc4[nH]3)CC2)cc1 7078410 PXWYOBGHDFLUNG-UHFFFAOYSA-N 304.437 4.590 0 1 DJAF in-vitro COc1c(-c2cc3ccc(O)cc3o2)ccc2c1C=CC(C)(C)O2 15262057 SKQWLLPHJSFHNA-UHFFFAOYSA-N 322.360 4.998 0 1 DJAF biogenic CC(C)=CCC/C(=C\CC/C(=C\CCc1ccoc1)CO)CO 29042257 GCHHEUZQAFUHCA-FUJNXNNZSA-N 318.457 4.576 0 1 DJAF Clc1ccc2[nH]c3c[n+](CCCc4ccccc4)ccc3c2c1 45366083 MVRRBTGRJATMBM-UHFFFAOYSA-O 321.831 4.895 0 1 DJAF c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1 90755252 XAMJZICIEQIVJK-VXKWHMMOSA-N 320.480 4.661 0 1 DJAF OCc1cc2c(o1)c1ccccc1n2Cc1ccc(Cl)cc1 96917703 IVFQUGVVZKQAPE-UHFFFAOYSA-N 311.768 4.582 0 1 DJAF C[C@@H](CCC(=O)O)CC[C@H]1C=CC[C@H]2C(C)(C)C(=O)CC[C@]12C 238738506 WFFPYISFOFMHHG-IHSNIMORSA-N 320.473 4.855 0 1 DJAF COc1cc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc2cc1F 586902385 DYGJFHPACDWGAX-UHFFFAOYSA-N 322.339 4.946 0 1 DJAF C[C@H](CSc1ccc(F)cc1)c1nc2c(Cl)ccnc2[nH]1 587170668 UCGSBPQUIHHAHE-SECBINFHSA-N 321.808 4.646 0 1 DJAF CCC(C)(C)C1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587402847 ALOMEBVFGJIUID-UHFFFAOYSA-N 315.457 4.908 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C)[C@H]1C)CC2=O 587484527 SQTHIJDCJKMYTQ-XEKQOVJPSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C)c(C)c1)CC2=O 587489117 MCTRBFJWDSXXRD-OAQYLSRUSA-N 324.420 4.842 0 1 DJAF Cc1cccc(OCc2nc3cc(Cl)c(F)cc3[nH]2)c1C 587563662 HBPHKKGRTMCAAS-UHFFFAOYSA-N 304.752 4.551 0 1 DJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1cccc(C(F)(F)F)c1 587637073 BQJDTSWLFNAGOC-UHFFFAOYSA-N 319.282 4.860 0 1 DJAF O=[S@@](Cc1ccsc1)C(c1ccccc1)c1ccccc1 1772617036 UJEYZCGGXJBRQQ-NRFANRHFSA-N 312.459 4.786 0 1 DJAF CC[C@]1(C)C[C@H](O)C(=O)[C@]2(C)[C@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3 2356329562 HETYCMLUZUQZCY-SBXZOHCASA-N 316.485 4.515 0 1 DJAF CC(=CCOc1c(O)ccc2ccc(=O)oc12)CCCC(C)C 2356389618 ATKUFZHTQAERBN-UHFFFAOYSA-N 316.397 4.650 0 1 DJAF CCc1c(C(=O)O)ccc2c1C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 14619136 MQRWMWZSUNCCDW-JXFKEZNVSA-N 314.425 4.618 0 1 DJAF biogenic COc1ccc2[nH]cc(CCCCCCCCCCO)c2c1 28638752 ZWWKNNFHRKNPKA-UHFFFAOYSA-N 303.446 4.832 0 1 DJAF O=C(Nc1ccc(-c2cccc(Cl)c2)cn1)c1ccccc1 40834743 FVYRTNUAQBLSIV-UHFFFAOYSA-N 308.768 4.654 0 1 DJAF O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)Oc1cccc(-c2ccccc2)c1 40939443 GZARBEQLLMRGFG-YJLNNSPDSA-N 307.393 4.631 0 1 DJAF COc1ccc(-c2cc(-c3ccc4ccccc4c3)n[nH]2)cc1 49088886 VSIGHXRVNJMVNK-UHFFFAOYSA-N 300.361 4.906 0 1 DJAF CCCCC[C@@H](O)/C=C/C=C\CCCC/C=C/CC(=O)OC 238739214 CFANLWSFFYHZDD-XHBYKKGQSA-N 308.462 4.720 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(Cl)cc3[nH]2)s1 587014923 UJOJQSVNKFAUNT-SECBINFHSA-N 321.833 4.746 0 1 DJAF CCc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1 587037171 SVNLGGQCAKJOKR-HNNXBMFYSA-N 300.452 4.566 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2ccc(C(C)(C)C)nc2[nH]1 587066554 MZFYWEKMEGCEMX-UHFFFAOYSA-N 314.820 4.618 0 1 DJAF Cc1ccc(/C=C/c2nc3ccc(OC(C)C)cc3[nH]2)cc1F 587146177 CIUPUBZKLYVNCJ-RMKNXTFCSA-N 310.372 4.968 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H]1CCCF)CC2=O 587466948 QXUBVQZATMTWSZ-YJYMSZOUSA-N 320.404 4.599 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(C)c1)CC2=O 587490685 TZSVQVXMFZEXGM-HXUWFJFHSA-N 310.393 4.534 0 1 DJAF CC/C=C(\C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820980 RZHCTENCGDPGEH-YQECXEGHSA-N 312.226 4.520 0 1 DJAF Fc1cc(Cl)cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587961678 SPWADESNRCINQU-AAEUAGOBSA-N 300.764 4.702 0 1 DJAF c1cc([C@@H]2Nc3c(ccc4c3CCCC4)[C@@H]3NCCC[C@H]23)cs1 1857555090 UFLMEEWIRRLQBE-NZSAHSFTSA-N 324.493 4.834 0 1 DJAF CC1=CCC[C@H]2[C@@](C)(CCC3=CCOC3)[C@@H](C)CC[C@]12C(=O)O 2356391970 KEKQJFWKKYNFAE-HSCHXYMDSA-N 318.457 4.587 0 1 DJAF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)CC(=O)[C@H](C)CC[C@H]12 2356686498 IRZKMCTXBUGLCV-AXVVYFOYSA-N 304.474 4.681 0 1 DJAF CC(=CCO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@H]1C 2356727459 HSJZBWSHLZFUSH-BEKAIBRUSA-N 320.473 4.569 0 1 DJAF C[C@H](Cc1ccccc1)NCCCc1cccc2ccccc12 13736030 NTMSWDIZTFJRJK-GOSISDBHSA-N 303.449 4.993 0 1 DJAF COc1cc(/C(C)=C/C=C/C=C/C=C/c2ccc[nH]2)oc(=O)c1C 28637788 RDIURKHAMYGJAX-OAJXTGRCSA-N 323.392 4.514 0 1 DJAF Cc1cccnc1-c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 38149541 PPTZFUBUCGIWNY-UHFFFAOYSA-N 322.795 4.963 0 1 DJAF OCCCCC[C@H](O)c1ccc(-c2ccc(F)cc2)cc1Cl 64373272 VPZUZUPBBIREGW-SFHVURJKSA-N 322.807 4.732 0 1 DJAF C[C@@H](Nc1cc(-c2cc(F)ccc2F)ncn1)c1ccccc1 82161170 XZHDVTNBXDEPEE-GFCCVEGCSA-N 311.335 4.595 0 1 DJAF CN1CC[C@]2(c3cccc(O)c3)CC/C(=C/c3ccccc3)[C@@H]1C2 169344552 WCVPAHSHXZKYTF-DLMHQBDPSA-N 319.448 4.602 0 1 DJAF CN(C)CCCC[C@H](c1ccc(Cl)cc1)c1ccccn1 169349864 OPBOSQCGJGBHJP-QGZVFWFLSA-N 302.849 4.599 0 1 DJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 255280948 XMRPGKVKISIQBV-VJUCGPABSA-N 316.485 4.803 0 1 DJAF Fc1c(F)c(F)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1F 586886112 ZTFNPRDHYAYXLP-IJSLPSLBSA-N 324.321 4.587 0 1 DJAF Cc1ccc(SCc2nc3cc(F)c(F)cc3[nH]2)c(C)c1 586963522 LTOCVPLNTLPPLQ-UHFFFAOYSA-N 304.365 4.750 0 1 DJAF CCc1cc(OCc2nc3ccc(F)c(C)c3[nH]2)ccc1Cl 587052609 FERMKGRGCYSGPG-UHFFFAOYSA-N 318.779 4.805 0 1 DJAF Cc1cc(OC(F)(F)F)ccc1C(=O)c1coc2ccccc12 587281020 PJXYXSSMCSQDDX-UHFFFAOYSA-N 320.266 4.871 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cccs1)CC2=O 587494664 NCSOPSBZEPOVDI-SFHVURJKSA-N 316.422 4.677 0 1 DJAF Cc1ccc(OCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1 587565832 VFGBLSWGAAWLFH-UHFFFAOYSA-N 324.277 4.608 0 1 DJAF O=Cc1ccc([C@H](C[N@@]2CC23CCCCC3)C2CCCC2)cc1 2356751527 OUHQZQRGXVHIAA-IRLDBZIGSA-N 311.469 4.791 0 1 DJAF Cc1ccc(Cc2c(-c3ccco3)nc3ccc(C)cn23)cc1 72104513 XVRPCMPDMWRCFU-UHFFFAOYSA-N 302.377 4.802 0 3 DJAF COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1 13603844 GIFHLHQTOICXGG-UHFFFAOYSA-N 304.345 4.513 0 1 DJAF COc1ccc([C@@H](Sc2ccccc2)c2cccnc2)cc1 43016976 YPZVNIWZTCHCDE-LJQANCHMSA-N 307.418 4.972 0 1 DJAF CCOc1ccccc1-c1nc(CN[C@H](C)c2ccccc2)co1 72184393 PUMUPWPGUDQURR-OAHLLOKOSA-N 322.408 4.591 0 1 DJAF C[C@@H]1OC2(CCN([C@H](C)c3ccccc3)CC2)c2ccccc21 73224295 OGVMKMWWCQCBBY-SJORKVTESA-N 307.437 4.830 0 1 DJAF CN1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 169333266 WRWCUBZPEPXNEE-GYBCBDBMSA-N 302.421 4.913 0 1 DJAF CC(C)N(Cc1ccccc1)C[C@@H](O)c1ccc2ccccc2c1 200625600 GHRMGACLEDTCAB-JOCHJYFZSA-N 319.448 4.784 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2ccc(C(C)(C)C)nc2[nH]1 587011646 ITNFPOFHSIXOOR-UHFFFAOYSA-N 312.442 4.565 0 1 DJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(C)c(C)c3[nH]2)s1 587015004 VTOBJTRHTCYYOD-GFCCVEGCSA-N 315.442 4.709 0 1 DJAF CCCCC/C=C/CC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587404336 DSGSWCNAFLPYDZ-MVGZEHJDSA-N 301.430 4.828 0 1 DJAF CC[C@@H](C)c1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587406543 SKCMCHYOIDCMQM-SZNDQCEHSA-N 323.436 4.971 0 1 DJAF CCC[C@@]1(C2CCCCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446279 VSWYMZGYCLGMFL-UZLBHIALSA-N 314.425 4.562 0 1 DJAF Cc1ccc2c(c1)[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587527416 VHMXKDSTEXHSJG-JOCHJYFZSA-N 318.416 4.681 0 1 DJAF Cc1cc(O)cc(C)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587531505 GVTGKMSBLZLMRO-IBGZPJMESA-N 322.404 4.594 0 1 DJAF CC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587631206 XQZGJASLEDPZOM-UHFFFAOYSA-N 305.711 4.969 0 1 DJAF COc1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587962160 TXVMKEPMSDMQAN-UHFFFAOYSA-N 314.388 4.829 0 1 DJAF CC1=CCCCC=CC=C(C(C)C)[C@H](O)[C@@H](O)C(C)=CCC1 2356704155 IZLIJFSEVVPVRI-PMACEKPBSA-N 304.474 4.704 0 1 DJAF CN1[C@H](/C=C/c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 13800794 NAGZSFRTSYRZIC-RJCGUJTNSA-N 319.448 4.826 0 1 DJAF FC(F)(F)c1ccc(-c2ccc3c(c2)C[C@@H]2CNC[C@H]3C2)cc1 28472164 UOODLUFDPIXJIH-BLLLJJGKSA-N 317.354 4.622 0 1 DJAF CC1(C)C[C@H](O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]2C1 29483021 FSEVJOAEQZAUQH-KKKDIUQISA-N 314.469 4.635 0 1 DJAF Cc1ccc(C)c(-c2cc(NCc3ccc(F)cc3)ncn2)c1 82160207 CDKBSCOMYYNPIK-UHFFFAOYSA-N 307.372 4.512 0 1 DJAF C[C@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)CCC[C@]21C 96907186 UTKODYLDECQIFP-RUTGWLNGSA-N 302.458 4.913 0 1 DJAF Cc1ccc(C(=O)n2cc(C)n(-c3ccccc3C)c2=S)cc1 98082794 HQWPPELAJTWOMN-UHFFFAOYSA-N 322.433 4.622 0 1 DJAF C/C1=C\[C@H](O)C/C(C)=C/CC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C 238771988 SLRZCXNZPMUKSC-HETOWTGZSA-N 304.474 4.681 0 1 DJAF Oc1c(F)cc(-c2cnccc2-c2ccc(F)cc2)cc1F 473094802 WEXZHJRBQNKEKT-UHFFFAOYSA-N 301.267 4.539 0 1 DJAF C=Cc1ccc(-c2nc3c(F)c(Br)ccc3[nH]2)cc1 586881738 OQGVACVUWNJDEK-UHFFFAOYSA-N 317.161 4.775 0 1 DJAF CC[C@@]1(c2cccc(O)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531527 HBDYGTZIQFDWDI-NRFANRHFSA-N 322.404 4.542 0 1 DJAF COc1cccc([C@H](C)Cc2nc3cc(Cl)cc(F)c3[nH]2)c1 587931817 OISJLJFRPLUIPQ-SNVBAGLBSA-N 318.779 4.710 0 1 DJAF COc1ccc2cc([C@@H](C)c3nc4cc(C)cnc4[nH]3)ccc2c1 587935936 WPMYZEKIBHUMTA-CYBMUJFWSA-N 317.392 4.580 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(Cl)cnc2[nH]1 587952165 MCESNCRWRYWBAC-QKCSRTOESA-N 307.825 4.658 0 1 DJAF NCCCCCCCCCCCCC[C@@H](O)c1cccnc1 2356795590 MGWOOOCULLSPGZ-LJQANCHMSA-N 306.494 4.755 0 1 DJAF N=c1oc2ccccc2cc1-c1nc(-c2ccccc2)cs1 5025045 ZSKCVLRZLOTPNS-UHFFFAOYSA-N 304.374 4.703 0 3 DJAF aggregator FC(F)(F)[C@@]1(c2ccccc2)SCc2nc3ccccc3n21 5593672 AEDWGXDMNJOYFH-OAHLLOKOSA-N 320.339 4.547 0 1 DJAF COc1ccc2c(c1)CC[C@H]2CCCN1CCCC(C)(C)C1 13781273 ICCQZPVAIITDSY-MRXNPFEDSA-N 301.474 4.627 0 1 DJAF c1ccc([C@@H]2C3=C(CCCC3)N3CCO[C@]34CCCC[C@@H]24)cc1 16036222 BERGZMFIKZYZDE-TYPHKJRUSA-N 309.453 4.831 0 1 DJAF biogenic CCCCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3 27410317 DINTXTDBANVGIA-JBACZVJFSA-N 313.485 4.554 0 1 DJAF Cc1ccc([C@@H](c2ccn(-c3ccccc3)c2)n2ccnc2)cc1 28233626 VJIHYQGXTXLCCZ-NRFANRHFSA-N 313.404 4.620 0 1 DJAF Cc1ccc(O[C@H](CCn2ccnc2)c2ccc(F)cc2)cc1 40863070 JWSSNEAKZRPZFZ-LJQANCHMSA-N 310.372 4.541 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(C)C)(C(C)(C)C)O2 587402738 HGUARZASGHMKQW-LJQANCHMSA-N 303.446 4.764 0 1 DJAF Cc1ccnc2[nH]c([C@H](C)Oc3ccc4ccccc4c3)nc12 587951537 NTNSGALPTHYEFW-ZDUSSCGKSA-N 303.365 4.560 0 1 DJAF CC(C)Cc1ccc([C@H]2NCCc3cccc(Cl)c32)s1 963392096 XSHNGWRHOPZIOE-QGZVFWFLSA-N 305.874 4.835 0 1 DJAF Nc1ccc2oc3nccc(NCc4cccc(Cl)c4)c3c2c1 1857762785 WUMSRRWUQCMNSH-UHFFFAOYSA-N 323.783 4.829 0 1 DJAF Nc1ccc(C2(c3ccc(N)cc3)C3CC4CC(C3)CC2C4)cc1 1658812 SIRBJVCEJWRRJT-UHFFFAOYSA-N 318.464 4.593 0 1 DJAF C[C@@H]1[C@@H]2Cc3ccc(F)cc3[C@@]1(C)CCN2Cc1ccccc1 13742443 GMSWWAYLXZJZCL-NQERJWCQSA-N 309.428 4.550 0 1 DJAF O=C(O)Cc1cc(F)ccc1Nc1c(Cl)cccc1Cl 26400676 XIIKSDWPLFKEGE-UHFFFAOYSA-N 314.143 4.503 0 1 DJAF CC1=CCC[C@@H]2[C@@](C)(CC[C@@](C)(O)CC(=O)O)[C@H](C)CC[C@@]12C 238769836 JOOQMFNAOHVVEP-PPLKHSGQSA-N 322.489 4.791 0 1 DJAF CCOc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1 299832115 KYRWMGUPTTZIJI-UHFFFAOYSA-N 312.394 4.658 0 1 DJAF Fc1cc(C(F)(F)F)c2[nH]c(/C=C/c3ccsc3)nc2c1 587024759 BRTMHDDHUKMXJG-OWOJBTEDSA-N 312.291 4.953 0 1 DJAF Clc1ccccc1NCc1nc2cc3ccccc3cc2[nH]1 587062002 NKNGOLPAOZQVDP-UHFFFAOYSA-N 307.784 4.982 0 1 DJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2ccnc(C)c2[nH]1 587066710 POQCDSPSZGFUAC-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(F)c(F)c(F)c2[nH]1 587156557 VNYVSZYVYHROMJ-LLVKDONJSA-N 324.277 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1CC)CC2=O 587483278 QANROTVIGMVOKN-ORAYPTAESA-N 302.414 4.649 0 1 DJAF O=C1C[C@]2(C[C@H]3C[C@@H]2[C@H]2CCC[C@H]23)Oc2c1ccc1c2CCCC1 587529541 PCMGLWULTRZXCB-WWHWOPLRSA-N 322.448 4.726 0 1 DJAF Cc1cccc(OCc2nc3cc4ccccc4cc3[nH]2)c1C 587564527 VHDNRSCBKARWDB-UHFFFAOYSA-N 302.377 4.912 0 1 DJAF CC/C(=C\c1nc2cccc(C(=O)OC)c2[nH]1)c1ccc(C)cc1 587968927 WPBRIVSDCPQXEA-WYMLVPIESA-N 320.392 4.609 0 1 DJAF CCCCC=C[C@@H](CC)C[C@H]1C=C(CC)C(=CC(=O)OC)O1 2356394894 IPIVNSHNRDQYJQ-WBVHZDCISA-N 306.446 4.941 0 1 DJAF Cn1c(-c2cccnc2)cc2cnc(Nc3ccc(F)cc3)cc21 74372959 UUJMYTDKJPJAOG-UHFFFAOYSA-N 318.355 4.518 0 3 DJAF Cc1cc(C)cc(N(C)C(=N)Nc2cccc3ccccc23)c1 13442578 XCLMRCSJYPTKMZ-UHFFFAOYSA-N 303.409 4.940 0 1 DJAF Cc1cc(C)cc(COC[C@@H](N)Cc2ccc3ccccc3c2)c1 13781128 AMYNKJAEPXTVQR-QFIPXVFZSA-N 319.448 4.543 0 1 DJAF CC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1 27858938 VVXFISRWVJAIIS-UHFFFAOYSA-N 315.413 4.758 0 1 DJAF Cc1ccc(NC(=O)c2ccc(-c3ncccc3C)cc2)cc1 38149538 ACHPKRXTLZWRLG-UHFFFAOYSA-N 302.377 4.618 0 1 DJAF in-vivo c1ccc(-c2ccc(CCCOCCCc3cnc[nH]3)cc2)cc1 39048080 CSHFHSIPMYFXHR-UHFFFAOYSA-N 320.436 4.659 0 1 DJAF CC[C@H]1CCCCN1Cc1coc(-c2ccccc2Cl)n1 72102711 IYCAKPIEQSJGDY-AWEZNQCLSA-N 304.821 4.760 0 1 DJAF C[C@H]1CCCN1CCc1ccc2nc(-c3ccoc3)ccc2c1 72182753 ZTMMRPYTOJQXRD-HNNXBMFYSA-N 306.409 4.522 0 1 DJAF COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1cccs1 95554557 ZEZHWNYYLAYPLE-YVLHZVERSA-N 306.390 4.604 0 1 DJAF C[C@]12N[C@@H](Cc3ccc(SC(F)(F)F)cc31)c1ccccc12 100649196 KQGHDHYNEHDWBY-JKSUJKDBSA-N 321.367 4.762 0 1 DJAF c1ccc(C2=NC(c3cccs3)=N[C@@H]2c2ccccc2)cc1 102865475 VHNLAHFJLHXUFA-QGZVFWFLSA-N 302.402 4.739 0 1 DJAF Cc1nc(C2CC2)sc1-c1nc2ccc(Cl)c(C)c2[nH]1 587012707 SCFGRAUYHWZGMH-UHFFFAOYSA-N 303.818 4.834 0 1 DJAF O=C(Nc1ccccc1Cl)c1nc2cc3ccccc3cc2[nH]1 587060116 AENRCEJQXXWNBK-UHFFFAOYSA-N 321.767 4.622 0 1 DJAF Cc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2cc1F 587149757 AUMNMPKLGGLCGK-GHMZBOCLSA-N 302.299 4.560 0 1 DJAF Cc1cccnc1[C@H]1CCCc2nc3cccc4c3c(c21)CC4 587213233 URJNKLKXSODCOV-INIZCTEOSA-N 300.405 4.505 0 1 DJAF FC(F)(F)c1cccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587962639 YIXHHMVANHHUCQ-STQMWFEESA-N 316.326 4.928 0 1 DJAF CCCCOP(=O)(OCCCC)OCCc1ccccc1 1772584457 OHAPIVDMNFISJZ-UHFFFAOYSA-N 314.362 4.987 0 1 DJAF Cn1cc(CCNc2ccc3ccccc3c2)c2ccccc21 1772637678 VNOLHQXEUYDYOK-UHFFFAOYSA-N 300.405 4.986 0 1 DJAF O=Cc1ccc(-c2ccc(-c3ccc(CO)s3)s2)s1 23249 QZEMCZUZPVWLGQ-UHFFFAOYSA-N 306.433 4.510 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@]21CS1 14904210 DBMAUQKFWFYPTE-HHBCTJDESA-N 318.526 4.796 0 1 DJAF biogenic c1ccc([C@H]2CN3CC[C@@H]4CCCC[C@@]43c3ccccc32)cc1 29236397 KOWRONVZDWPZLQ-DWLFOUALSA-N 303.449 4.923 0 1 DJAF Cc1c2c(c3cc(-c4cccnc4)oc3c1C)C(=O)CC(C)(C)O2 43066546 LBSNZFNMXBAQHZ-UHFFFAOYSA-N 321.376 4.855 0 1 DJAF CSc1nn(-c2ccccc2)c2cc(-c3ccncc3)ccc12 72177583 NKUZUVBGIYSYCQ-UHFFFAOYSA-N 317.417 4.809 0 1 DJAF Cc1cnn([C@H](c2ccc(OCc3ccccc3)cc2)C2CC2)c1 96938121 KWUPIVSYWPGHCV-NRFANRHFSA-N 318.420 4.770 0 1 DJAF C/C1=C/CC/C(C)=C/[C@H](O)C[C@](C)(O)/C=C\[C@@H](C(C)C)CC1 169300026 RIVKDDXPCFBMOV-ZHZIOKRCSA-N 306.490 4.783 0 1 DJAF O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)Oc1cccc(-c2ccccc2)c1 253664873 GZARBEQLLMRGFG-UCLAIMLFSA-N 307.393 4.631 0 1 DJAF CCCOc1cc2nc(C3=CCCC3)[nH]c2cc1Br 586883061 FZCYQNQNEFZPSX-UHFFFAOYSA-N 321.218 4.682 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586888805 YPTGRLSRPFBZBW-IFXJQAMLSA-N 308.812 4.896 0 1 DJAF CC(C)(C)c1cccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c12 587244962 SVHCJFJYOINDOU-SEYXRHQNSA-N 319.408 4.512 0 1 DJAF CCCCC/C=C\CC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587404335 DSGSWCNAFLPYDZ-LZNQSLFOSA-N 301.430 4.828 0 1 DJAF CCC=CC=CCC[C@@H]1[C@@H]2C=C[C@@H]3[C@H](C(=O)O)C=C[C@@H]4C[C@@H]1[C@@H]2[C@@H]43 2356587341 IASCUFOSNJQPHV-URZBOBFWSA-N 324.464 4.860 0 1 DJAF CCOC(=O)[C@@]1(CCCCCCCc2ccc(Cl)cc2)CO1 1853724 FAPSLWHWJOPJDV-GOSISDBHSA-N 324.848 4.555 0 1 DJAF CC(C)(C)CNCc1coc(-c2ccc(C(C)(C)C)cc2)n1 72186406 NGRZZOSYJUKQAS-UHFFFAOYSA-N 300.446 4.775 0 1 DJAF C/C=C(\C)[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O1 238783070 LNAOVKVRRZWZJC-PSJFLHOJSA-N 306.490 4.714 0 1 DJAF Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)c(C)c1 473113221 HYPUHOHBNPMMGW-UHFFFAOYSA-N 321.420 4.942 0 1 DJAF Oc1cccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c12 587055581 VGCQKYZGYDRMHL-FPLPWBNLSA-N 305.164 4.746 0 1 DJAF O=C1C[C@H](c2ccc(F)c(F)c2)Oc2c1ccc1c2CCCC1 587501640 CMVAFUURPCSOTG-GOSISDBHSA-N 314.331 4.550 0 1 DJAF Cc1ncc(C)c2c(Nc3ccc(F)c(Cl)c3)c(N)oc12 1857764302 KUZUXECNCKWMEE-UHFFFAOYSA-N 305.740 4.563 0 1 DJAF O=C(O)c1ccc(CC2c3ccccc3-c3ccccc32)cc1 13741274 ZZHUJYGTVYLQLA-UHFFFAOYSA-N 300.357 4.740 0 1 DJAF CCc1c(C)ccc2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 14927666 HNYVVCMRVKCFBB-RLLQIKCJSA-N 300.442 4.652 0 1 DJAF Cc1ccc([C@@H]2NCc3c(Cl)cccc3-n3cccc32)cc1 28460960 XGAYMTQFXNTYHK-IBGZPJMESA-N 308.812 4.632 0 1 DJAF CC1(C)[C@@H](c2nnc(-c3ccccc3)o2)[C@@H]1C=C(Cl)Cl 38982806 IETGKXOQYQPRKB-CMPLNLGQSA-N 309.196 4.795 0 1 DJAF Fc1ncc([C@@H]2C[C@H]3N[C@H]2c2ccccc23)cc1-c1ccccc1 100071882 CZYVZKBXPYWXIG-SXLOBPIMSA-N 316.379 4.761 0 1 DJAF Clc1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)cc(-c2ccccc2)c1 101387210 GYNVBZHVGBAXPA-IZZQQSIFSA-N 313.828 4.669 0 1 DJAF Cc1ccc(-c2ccc(-c3nc4nc(Cl)ccc4[nH]3)cc2)o1 586904054 YRDQBYQZNKAPRI-UHFFFAOYSA-N 309.756 4.847 0 1 DJAF CC(C)(C)c1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1 587177512 KVQGJRDUFWQYQS-UHFFFAOYSA-N 303.768 4.715 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)c1ccc(C)cc1)CC2=O 587490649 STEMHWXESIQBSX-VBKZILBWSA-N 324.420 4.791 0 1 DJAF O=C1CC2(CCC(C(F)F)CC2)Oc2c1ccc1c2CCCC1 587502622 FUSNKMIBZFKERZ-UHFFFAOYSA-N 320.379 4.725 0 1 DJAF Cc1ccc(-c2csc(-c3cccc(C(N)=S)c3)n2)cc1C 587921489 ZCSXXHOGZSDVMJ-UHFFFAOYSA-N 324.474 4.728 0 1 DJAF CCCc1cccc([C@@H]2N[C@H]3CC[C@@H]3c3ccc(OC)cc32)c1 962995330 MUKCTFHGVBMZJB-GIVPXCGWSA-N 307.437 4.586 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC[C@H](O)C(C)=C[C@H]1O 2356463108 OXWXNRAARMNGON-FRYIKTPZSA-N 306.490 4.783 0 1 DJAF CN(C)[C@H]1CCc2c(cccc2-c2cccc3ccccc23)C1 13530056 WNXYNWFSYYZAPJ-SFHVURJKSA-N 301.433 4.926 0 1 DJAF CN1CCCC[C@@H]1/C=C/C1c2ccccc2Cc2ccccc21 28249174 YNEYTRWEAGPFBC-JKIKYLSZSA-N 303.449 4.763 0 1 DJAF CC(C)N[C@H]1CCC[C@@H](Nc2ccnc3cc(Cl)ccc23)C1 29052660 HFVIXALFEXYGMK-LSDHHAIUSA-N 317.864 4.609 0 1 DJAF CC(=O)O/C=C\O[C@@H]1CCCC1(c1ccccc1)c1ccccc1 31900127 LKGTZGZTTIMXGR-CNNWTFKKSA-N 322.404 4.576 0 1 DJAF Cc1ccccc1[C@@H](O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 103268548 ZYPPUARTBAUFPJ-HIUFNZKISA-N 321.464 4.726 0 1 DJAF CCN(CC)C/C=C(/c1ccc(Cl)cc1)c1ccccn1 169349843 MGCIUWVGTGEEQE-ATVHPVEESA-N 300.833 4.509 0 1 DJAF COc1cc2nc(/C=C(/C)C3CCCCC3)[nH]c2cc1OC 587967584 LFWOBFNEYUKUGI-XFXZXTDPSA-N 300.402 4.564 0 1 DJAF Cc1cccc([C@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)c1C 963113379 TVDZKXODIQRAAF-GHTZIAJQSA-N 309.428 4.727 0 1 DJAF CCCCCC[C@@H]1C2=C3[C@H](CC[C@@H]3C[C@H]1CCC)NC(=N)N2 2356798520 SPWPLKJMXBTILA-WCVJEAGWSA-N 303.494 4.553 0 1 DJAF COc1cc2cc(-c3sccc3Cl)cnc2cc1OC 3834022 KYBWLWWAINBJFX-UHFFFAOYSA-N 305.786 4.634 0 1 DJAF CC[C@H](C)N1Cc2c(nc(-c3ccccc3)c3ccccc23)C1=O 13765065 DUBYMXGLJFCJOV-AWEZNQCLSA-N 316.404 4.656 0 1 DJAF CONC[C@@H](C)CCCCCCCCCCc1cccnc1 15266142 BBEGJVYEJJDIJI-SFHVURJKSA-N 306.494 4.922 0 1 DJAF biogenic CNCCSC1=Cc2ccccc2Sc2ccc(F)cc21 39291699 SRFCUKXJTKBZSF-UHFFFAOYSA-N 317.454 4.741 0 1 DJAF CC[C@H](c1ccc(-c2ccc(N(C)C)cc2)cc1)n1ccnc1 40834106 LLDXHQGRHXLQFN-HXUWFJFHSA-N 305.425 4.616 0 1 DJAF CC(=O)Oc1ccc(CCC(=O)CC/C=C/c2ccccc2)cc1 40865913 PVHRFEPAOCOTJM-WEVVVXLNSA-N 322.404 4.607 0 1 DJAF C/C1=C\C=C(\C(C)C)CC/C(C(=O)O)=C\CC[C@](C)(O)/C=C\C1 238788594 RPVGYDMBQIYBFL-OWPHTYOUSA-N 318.457 4.797 0 1 DJAF Cc1c(F)ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12 587023317 IKZBOEBYHCJDOT-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF Cc1cc(Cl)cc2nc([C@H]3SCCc4sccc43)[nH]c12 587036732 LATLPDMXAAFTOB-AWEZNQCLSA-N 320.870 4.965 0 1 DJAF O=C1C[C@@H]([C@@H]2CCc3ccccc32)Oc2c1ccc1c2CCCC1 587526770 RZYHLQFOMYQEPY-NQIIRXRSSA-N 318.416 4.629 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2cc(Br)cnc2[nH]1 587968148 PJGCONSDHRIDIG-YRNVUSSQSA-N 320.234 4.870 0 1 DJAF CC=CC=CC=CCC[C@@H]1C[C@H](O)[C@@H](CC2CCCCC2)N1C 2356733277 KQFSVLBLEAJLHF-NJYVYQBISA-N 317.517 4.859 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4ccc(O)c(C)c4[C@H]3CC[C@@]12C 2356790925 GEQWKABZOZMNRS-GFZGVUQPSA-N 312.453 4.762 0 1 DJAF CC(C)(C)c1ccc([C@@H](O)c2nc(-c3ccccc3F)c[nH]2)cc1 61904747 OEQYVFOXDDMADI-GOSISDBHSA-N 324.399 4.595 0 3 DJAF CCOC[C@H](C)n1c(C)c(C(=O)c2ccccc2)c2ccccc21 5139838 ZZHFGUKEUYKLDX-HNNXBMFYSA-N 321.420 4.778 0 1 DJAF Cc1cccc(Cl)c1Nc1nc2ccccc2n2cncc12 13441496 FHXUGXXTIOXMKR-UHFFFAOYSA-N 308.772 4.588 0 1 DJAF C[C@H](C(=O)O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1 13672465 WFTMOACTNNIYQO-QMMMGPOBSA-N 313.155 4.988 0 1 DJAF Cc1noc(C)c1C(=C1CCNCC1)c1ccc(C(C)C)cc1 28249074 NWBICEKYBNMRAZ-UHFFFAOYSA-N 310.441 4.600 0 1 DJAF CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 43757497 SFXPZLCQRZASKK-UXPQZDGHSA-N 316.485 4.515 0 1 DJAF CC(C)(C)c1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 64448519 NIJIATHYPDAVRD-UHFFFAOYSA-N 304.773 4.708 0 1 DJAF CCCOc1cc(O)c2c(c1)CCCCCCC[C@@H](C)OC2=O 66074329 ULILGPWLHXZNKM-CQSZACIVSA-N 320.429 4.623 0 1 DJAF Cc1ccc(-c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)cc1 72322737 HXJRUKSPRLSNAH-UHFFFAOYSA-N 323.399 4.932 0 1 DJAF C/C=C\COc1ccc(-c2c(C)nc(C)c(Cl)c2O)cc1 299859092 HLMCVRZXGHBGGQ-PLNGDYQASA-N 303.789 4.679 0 1 DJAF Cc1c(C(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991577 PFSYPSPKZFNZIX-UHFFFAOYSA-N 303.361 4.584 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cc(C)c(F)cc4[nH]3)cs2)o1 587016245 IJODAKUASQGMEF-UHFFFAOYSA-N 313.357 4.702 0 1 DJAF Cc1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1 587021908 QLWLVXRQWSOIOU-UHFFFAOYSA-N 305.406 4.586 0 1 DJAF Cn1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(C(F)(F)F)c1 587115675 WDOHTNSGPXNRCE-UHFFFAOYSA-N 321.346 4.885 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(CSC(C)(C)C)CC2=O 587492391 OUIOPXRPBFVNCF-SFHVURJKSA-N 322.470 4.600 0 1 DJAF Cc1ccc(OCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1 587565396 GJCQQEBDBLZYRB-UHFFFAOYSA-N 324.277 4.608 0 1 DJAF Cc1[nH]c2cccc(F)c2c1C(=O)c1ccc(C(F)(F)F)cc1 587633405 AUSNFTIYVDWYHG-UHFFFAOYSA-N 321.273 4.865 0 1 DJAF CC1=CCCC(C)=C[C@H]2OCC(CO)=C2CCC(C)=CCC1 2356672287 DBNCAIQJJKDMHN-HXUWFJFHSA-N 302.458 4.867 0 1 DJAF O=C(C[C@@H](C(=O)c1cccs1)c1ccsc1)c1ccco1 1861821 KFXOCNYXQLATHQ-GFCCVEGCSA-N 316.403 4.642 0 1 DJAF CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C 5762279 OVZJPSRACVBRNG-FXAWDEMLSA-N 300.442 4.584 0 1 DJAF biogenic CC[C@H]1CC=C[C@@H]2[C@@H](c3ccoc3)N(Cc3ccccc3)C(=O)[C@H]12 13830206 YOTSGQVSOQZGGF-IJXRJRJASA-N 321.420 4.582 0 1 DJAF COc1ccc2c(c1CC=C(C)C)O[C@@H](c1ccccc1)CC2=O 14506937 VQBWFYNSXWMURP-HXUWFJFHSA-N 322.404 4.910 0 1 DJAF biogenic CC(=O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)OC=O 16921761 LVMFSGRJDKFVAO-KCITZHQASA-N 308.462 4.530 0 1 DJAF biogenic CC(C)N[C@@H]1CCC[C@@H](Nc2ccnc3cc(Cl)ccc23)C1 29052657 HFVIXALFEXYGMK-HUUCEWRRSA-N 317.864 4.609 0 1 DJAF O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccccc2)cc1 40874774 PCIRKVWUDZUJTF-UHFFFAOYSA-N 309.752 4.621 0 1 DJAF CCOc1ccccc1-c1nc(CN2[C@@H](C)CCC[C@H]2C)co1 72183218 VNEUYUTZOVZAET-GASCZTMLSA-N 314.429 4.503 0 1 DJAF C[C@H]1[C@H](NCc2coc(-c3cccs3)n2)C[C@@H]2C[C@H]1C2(C)C 72185201 NCZITBDRVQJYBN-AYRXBEOTSA-N 316.470 4.563 0 1 DJAF CN(C)CCc1cn(-c2cccc3ccccc23)c2ccccc12 103265558 OEBXNJGSTUWAOP-UHFFFAOYSA-N 314.432 4.888 0 1 DJAF CCO[C@H]1C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32 238772898 NWLZCHIBFZGZTL-SESVDKBCSA-N 324.468 4.670 0 1 DJAF Cc1ccc2c3c(cc(-c4cc[nH]c4)nc13)-c1ccccc1C2=O 587097589 RIQNFFABGBEDSM-UHFFFAOYSA-N 310.356 4.750 0 1 DJAF Cc1cccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc12 587132594 DRPPCWBZAHIKJW-UHFFFAOYSA-N 323.154 4.548 0 1 DJAF COc1cc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2cc1Cl 587146878 ZMOTWKPTUBWJHV-AATRIKPKSA-N 316.763 4.843 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1F 587153354 YWIXGZUIKLQGRB-GJZGRUSLSA-N 324.374 4.991 0 1 DJAF COCc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362770 JZHBASGPMNJVFU-UHFFFAOYSA-N 319.360 4.803 0 1 DJAF C[C@H](c1ccccc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587527414 VEVCZQIHURRJRM-VLIAUNLRSA-N 306.405 4.703 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CC(C)(C)C)N1 587820505 PPLXOAFJKNXVGI-BXKDBHETSA-N 314.242 4.600 0 1 DJAF CN1C=C(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@H]21 1857559227 FTZMLZMLUATUBK-WOJBJXKFSA-N 305.421 4.925 0 1 DJAF Clc1ccc2c(c1)CC[C@H](NCCCc1ccccc1)CC2 1911574273 LMOLVAMZQBFMFZ-HXUWFJFHSA-N 313.872 4.810 0 1 DJAF Cc1ccsc1-c1nc(CN(C)C(C2CC2)C2CC2)c(C)o1 13593651 PKOLGWMPCNWXLU-UHFFFAOYSA-N 316.470 4.640 0 3 DJAF O=C(C1CCCCC1)N1CC[C@H]2C[C@H]1c1cc(Cl)ccc12 101858077 PSXVCTOKFHOLQN-GUYCJALGSA-N 303.833 4.681 0 3 DJAF COc1ccc(NCCCOc2ccc3ccccc3c2)cc1 13982030 KMTMJRLLJVKOMG-UHFFFAOYSA-N 307.393 4.729 0 1 DJAF CC(C)C(=O)[C@@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@@H]1N2C 36270714 CPCMLFACLZPVQB-MXEMCNAFSA-N 321.464 4.631 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC1Cc2ccccc2C1 40829506 FEBFASOFTDUKII-NRFANRHFSA-N 316.448 4.611 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCCC1(C)C)CC2=O 587476704 AHYWKUJIEGMOSO-IBGZPJMESA-N 302.414 4.649 0 1 DJAF Cc1cc(C)cc(OCc2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587564243 GXXRRBUNPYNWOS-UHFFFAOYSA-N 320.314 4.778 0 1 DJAF CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc(C)cc2)c1 1857772446 RJRVTBYEIGLGRL-UHFFFAOYSA-N 317.388 4.839 0 1 DJAF CC=C(C)[C@H](O)C[C@@H]1[C@H](CO)CC[C@H]2C(C)(C)CCC[C@]21C 2356392083 OKCHLBXRLARFOT-JAYZULETSA-N 308.506 4.555 0 1 DJAF CC1=CCC[C@@](C)(O)C=C[C@@H](C(C)(C)O)CCC(C)=CCC1 2356393272 FOMDPOSOECRZQZ-AZUAARDMSA-N 306.490 4.928 0 1 DJAF CC1=C[C@@H](O)CC(C)=CC[C@](C)(CCC(=O)C(C)C)C=CC1 2356430126 HCLWGYFDYQBGJU-UYAOXDASSA-N 304.474 4.992 0 1 DJAF CC(=CCC[C@H](C)[C@@H]1CC[C@@H]2CO[C@H]3C[C@]21CC=C3C)C(=O)O 2356684188 MPDSWPMWTGRSJE-NIHFZTOQSA-N 318.457 4.585 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)O1 2356780036 JBQIJRIILPMQRP-OWNFYUOCSA-N 306.490 4.714 0 1 DJAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2Cc3occ(C)c3C[C@]2(C)[C@H](C)C1 15220800 DDJITDJHDCLHOK-XLOIELPESA-N 316.441 4.617 0 1 DJAF endogenous,in-man Cc1ccc([C@@](O)(c2nc3ccccc3s2)C2CC2)c(C)c1 64549332 PZJDSSBDEFJKFP-LJQANCHMSA-N 309.434 4.559 0 1 DJAF Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1 72136821 VTCPQBHMTUISAP-AATRIKPKSA-N 318.710 4.839 0 1 DJAF O=C(c1coc(C2CC2)n1)N(C1CCCCC1)C1CCCCC1 73351254 XXKUOUAAFYMOTQ-UHFFFAOYSA-N 316.445 4.660 0 1 DJAF CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C[C@@H]2CC[C@@H]1C2 101185289 KTRICHQSRWYOKO-ZFBLPTHKSA-N 300.442 4.991 0 1 DJAF CC(=O)c1c2c(c3ccccc3c1O)O[C@](C)(c1ccccc1)C2 299825785 JWHICYYJHFBBHS-NRFANRHFSA-N 318.372 4.598 0 1 DJAF Clc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c(Cl)n1 586882742 AUZLULHMDDXTBW-DGIRIXITSA-N 322.239 4.733 0 1 DJAF CC[C@]1(Cc2nc3ccc(C)cc3[nH]2)CC(=O)c2ccccc2C1 587959416 DWUJVOJCHYFRIP-OAQYLSRUSA-N 318.420 4.639 0 1 DJAF Oc1nc(-c2ccccc2)c2cc(-c3ccc(F)cc3)ccc2n1 1772638671 WJAXVGBKXQXWIQ-UHFFFAOYSA-N 316.335 4.809 0 1 DJAF Nc1ccc2oc3nccc(NCc4ccc(Cl)cc4)c3c2c1 1857755143 MBHJNIBSMBHSII-UHFFFAOYSA-N 323.783 4.829 0 1 DJAF CN(CC=Cc1cccc(O)c1)Cc1cccc2ccccc12 2356677482 QYLWMAOZFTZQCO-UHFFFAOYSA-N 303.405 4.691 0 1 DJAF CCCCCOc1ccccc1[C@H](O)CCCCCCC(=O)O 28526151 SQDTWZVYKOHGOL-QGZVFWFLSA-N 322.445 4.714 0 1 DJAF Clc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1 49784564 JBYSHMJPLMNRKF-SQWLQELKSA-N 319.235 4.663 0 1 DJAF COc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1 84687826 BDHOIZQYFXZMJT-QUMQEAAQSA-N 314.388 4.826 0 1 DJAF COc1ccc(-c2cc(=O)c3c(C)c(Cl)c(C)cc3o2)cc1 96927860 GADKSHRXWACYOC-UHFFFAOYSA-N 314.768 4.739 0 1 DJAF COc1cc(/C=C\c2cccc(SC)c2)cc(OC)c1OC 98082158 JWMLBSUBCOWPHT-HJWRWDBZSA-N 316.422 4.605 0 1 DJAF c1cc2c(s1)CCCC21CCN(CC2CCCCC2)CC1 169324131 YQUVZGKUUQEDRK-UHFFFAOYSA-N 303.515 4.998 0 1 DJAF C[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@H]2[C@]1(C)CCc1ccoc1 238750912 YQRXYOHAFOQXMN-NMLACTOBSA-N 302.458 4.983 0 1 DJAF Clc1cnc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1Cl 586885009 SOKWIKFTBAQOHK-KUEQOTSFSA-N 322.239 4.733 0 1 DJAF CC1(C)COc2c(-c3nc4cc(Cl)cc(F)c4[nH]3)cccc21 586912817 WGWMHAZMPNVRIX-UHFFFAOYSA-N 316.763 4.692 0 1 DJAF CCc1ccc(-c2nc(-c3nc4c(C)ccnc4[nH]3)cs2)cc1 587015986 MLDVDYMQAJVSFK-UHFFFAOYSA-N 320.421 4.619 0 1 DJAF c1ccc2cc3[nH]c(-c4csc([C@@H]5CCCO5)n4)nc3cc2c1 587016189 HPKUBWRAZPCKQV-INIZCTEOSA-N 321.405 4.691 0 1 DJAF COc1cccc2nc([C@@H](C)Oc3ccc(Cl)cc3C)[nH]c12 587067642 IPVZQUNUJBFBLN-LLVKDONJSA-N 316.788 4.673 0 1 DJAF C=Cc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587490646 STCFHXGUNGQPEF-NRFANRHFSA-N 322.404 4.868 0 1 DJAF CC(C)c1ccc(O[C@H](Cc2ccc(Cl)cc2)C(=O)O)cc1 13604706 CEPTYUFKVDSHTR-QGZVFWFLSA-N 318.800 4.538 0 1 DJAF C[C@]12CCCC[C@@H]1C[C@@](O)(C#Cc1ccccc1Cl)CC2 16918301 LTOVIKQQHXWDIZ-BHIYHBOVSA-N 302.845 4.803 0 1 DJAF biogenic CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1 66104725 YTBOYUYWXPLZQM-DLBZAZTESA-N 306.236 4.660 0 1 DJAF Fc1cc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2cc1Cl 586884534 QSBNORLAYRYZPW-BHGXRVDKSA-N 304.796 4.823 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1C1CC1)CC2=O 587476709 ALHSGWOYNSKKLS-UZLBHIALSA-N 314.425 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C)[C@H]1C)CC2=O 587484522 SQTHIJDCJKMYTQ-VLXJIEOASA-N 302.414 4.505 0 1 DJAF CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587520848 BMZJKQQLVHWZTO-HXUWFJFHSA-N 322.404 4.671 0 1 DJAF CC(=O)O[C@H](C=C(C)CCC=C(C)C)Cc1cccc(C=O)c1 2356503491 JPZUTVKFPPGLMH-HXUWFJFHSA-N 314.425 4.666 0 1 DJAF COc1cccc2c1CCC[C@H]2CCCNCCc1ccccc1 13745373 NIYZPKSXPVXDFN-IBGZPJMESA-N 323.480 4.728 0 1 DJAF Cc1c2c(cc3c(C(F)(F)F)cc(=O)[nH]c13)[C@H](C)CC(C)(C)N2 13778335 VMUAEYMUOWCJPI-MRVPVSSYSA-N 324.346 4.553 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@@H]2CC[C@H]1N2C 13862673 IPNBFKHSLCHSJS-JIZZLUJTSA-N 321.464 4.694 0 1 DJAF CCCCC/C=C\C/C=C\C/C=C\C[C@@]1(OC)C=CC(=O)O1 14440634 CNMJVHJGBMQNPN-VXAMVLJISA-N 304.430 4.861 0 1 DJAF Fc1ccc(-c2nn3c(Cl)cccc3c2-c2ccncc2)cc1 33993317 DFHONGUGPWFSRD-UHFFFAOYSA-N 323.758 4.856 0 1 DJAF C[C@@H](c1ccncc1)c1c(CCN(C)C)sc2ccccc12 35978064 MDTGYTUAMOVSAG-AWEZNQCLSA-N 310.466 4.552 0 1 DJAF O=C(OCc1ccccc1)c1ccc2[nH]c3ccccc3c2c1 53243141 YIWZHIIVPDYUIX-UHFFFAOYSA-N 301.345 4.678 0 1 DJAF O=[N+]([O-])c1ccc(/C=C/c2cc(Cl)c3ccccc3n2)cc1 211911298 RXDVURIVSVJXCE-VMPITWQZSA-N 310.740 4.967 0 1 DJAF CC(C)=CCC[C@H](C)C[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587404318 DNHWRBJFJFFKEP-ZFWWWQNUSA-N 301.430 4.684 0 1 DJAF CC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587520621 AWKFVFVGUNWASX-NRFANRHFSA-N 306.405 4.836 0 1 DJAF O=C1C[C@H](c2ccc(Cl)s2)Oc2c1ccc1c2CCCC1 587530164 CYNZIRMLRPTJNR-CQSZACIVSA-N 318.825 4.987 0 1 DJAF Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C 1857631053 ZZJIAOWVSKZQGQ-GFCCVEGCSA-N 324.815 4.620 0 1 DJAF CC(=CCO)CC[C@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 2356490112 XFADQGUJWIMYJI-UMGGQSCQSA-N 308.506 4.699 0 1 DJAF CC1=CC[C@H](C2=CC[C@H](C(C)(C)O)OC2)CCC(C)=CCC1 2356557496 QYYYSRKHZDULBG-IEBWSBKVSA-N 304.474 4.946 0 1 DJAF C[C@@H]1CC=C2CC(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1 14679506 LUWBSXXVINISSH-WNYOCNMUSA-N 314.425 4.996 0 1 DJAF biogenic C/C=C(/C)C(=O)O[C@H]1CC[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@@H]12 15220789 GKUVHZNURNJUHA-GUKLOMMRSA-N 316.441 4.617 0 1 DJAF Cc1ccc([C@H]2c3c(C)noc3N=C3CC(C)(C)CC(=O)[C@@H]32)cc1 169690611 RXFKKSWJCDSNAU-ZWKOTPCHSA-N 322.408 4.515 0 1 DJAF COc1cc2cc(C)c(C)c(-c3ccc4c(c3)OCO4)c2cc1O 196179769 AZSPKRZZPIPOOJ-UHFFFAOYSA-N 322.360 4.567 0 1 DJAF CSc1ccc2nc(-c3sc(C4CC4)nc3C)[nH]c2c1 587012085 NNSVBKVVEPFPAM-UHFFFAOYSA-N 301.440 4.594 0 1 DJAF Cc1cc(C)c2[nH]c([C@H]3SCCc4sccc43)nc2c1 587036405 AAMZBSYXQHFRPW-HNNXBMFYSA-N 300.452 4.620 0 1 DJAF Cc1cc(C)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2c1 587068339 RJAWWUMFFAWTCQ-UHFFFAOYSA-N 322.799 4.890 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C)C[C@H]1CC)CC2=O 587481567 MSMIWHAGHGMWKO-LRDNONRASA-N 316.441 4.895 0 1 DJAF CC(C)(C)C(=O)C[C@]1(C)NCCc2cccc(-c3ccccc3)c21 962666469 JYSOVXVUAWOKSB-QFIPXVFZSA-N 321.464 4.720 0 1 DJAF Cc1cccc(NCc2ccc(CNc3cccc(C)c3)nc2)c1 1772611249 MBBAZAQQWAOGBF-UHFFFAOYSA-N 317.436 4.923 0 1 DJAF Cc1ccc(NC(=O)c2nc3cc(Cl)ccc3s2)cc1 1857629304 ARBNNQLFAZAMEA-UHFFFAOYSA-N 302.786 4.510 0 1 DJAF CC(C)=CCc1cccc2c1Nc1c(C(=O)O)cccc1N2C 14590785 IEZDSYLQJCAEHH-UHFFFAOYSA-N 308.381 4.718 0 1 DJAF biogenic,in-vitro CN1CCCC[C@@H]1CC=C1c2ccccc2Cc2ccccc21 28247889 OVUAAZZCKNENBY-LJQANCHMSA-N 303.449 4.897 0 1 DJAF CC1=C[C@@H](O)[C@@H]([C@H](C)CC[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1 28826371 JTUWBMRONSWGPE-BVMALAMASA-N 306.490 4.714 0 1 DJAF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 31818715 KJCLDWYEUKTPNA-ZRSLWSEBSA-N 316.441 4.791 0 1 DJAF in-vitro COc1ccc2cc(C[C@@H](C)NCc3ccccc3)ccc2c1 40847540 KYXRSMFSOLANEF-MRXNPFEDSA-N 305.421 4.569 0 1 DJAF in-vivo CC(C)CCCN1CCC[C@H](Nc2cccc3cnccc23)C1 53294037 DKNGAAJGNHSWTH-SFHVURJKSA-N 311.473 4.547 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2ccc(F)cc2F)n1 72103391 VYDNNKJIUBVZFM-LBPRGKRZSA-N 308.372 4.678 0 1 DJAF CCCCCc1ccc(-c2nc(C)c(C(=O)OC)s2)cc1 72172225 UPHGOTBHDQHKQB-UHFFFAOYSA-N 303.427 4.638 0 1 DJAF CCC[C@@H]1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21 100827344 VTRALRXIBUAIMP-SECBINFHSA-N 311.303 4.511 0 1 DJAF C[C@@H](NC(=O)[C@]1(C)C[C@](C)(Cl)C1)c1cccc2ccccc12 299846035 BQSDVJYVINAIPB-ZNOIYHFQSA-N 315.844 4.815 0 1 DJAF Cc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1F 587073995 RNPXPYDEVFPYNT-UHFFFAOYSA-N 314.791 4.938 0 1 DJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(C)cc(C)cc3[nH]2)n1 587080158 NDJVTHZNJZAVDZ-LLVKDONJSA-N 302.809 4.668 0 1 DJAF CC/C=C\C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821556 VTDPCPMGYVBORM-GQUPLCJFSA-N 312.226 4.520 0 1 DJAF CCSC1=N/C(=C\c2ccco2)C(Nc2ccc(C)cc2)=N1 5581674 VBZMMBVCBYPUOD-PTNGSMBKSA-N 311.410 4.562 0 1 DJAF CCCN(CCC)c1cc(C)nc2c(-c3ccccc3)n(C)nc12 13553407 RXYPEFBDARNINZ-UHFFFAOYSA-N 322.456 4.570 0 1 DJAF CN(C)[C@@H]1CCN2c3cc(Cl)ccc3Sc3cccc1c32 27996575 FHCDUCYADDSGEV-CYBMUJFWSA-N 316.857 4.949 0 1 DJAF C/C(=C\c1ccc(CO)cc1)c1ccc2c(c1)C(C)(C)CCO2 29248275 HOFJPXRWAKGBNI-NTCAYCPXSA-N 308.421 4.800 0 1 DJAF CSc1nc(-c2ccc(C)cc2)nc2ccc(Cl)cc12 64475092 MPXOCRMSDIQQSP-UHFFFAOYSA-N 300.814 4.981 0 1 DJAF CC[C@H](NCc1coc(-c2cccc(C)c2)n1)c1ccccc1 72103169 SUYRJADDFMZQSJ-IBGZPJMESA-N 306.409 4.891 0 1 DJAF Cc1ccccc1CNc1ncnc2c1sc1ccccc12 95574986 MRHXEQUWPUCGCZ-UHFFFAOYSA-N 305.406 4.765 0 1 DJAF Clc1ccc(Cn2ccc3nc(-c4ccccc4)nc-3c2)cc1 100065424 AWRYDQQVGCSNME-UHFFFAOYSA-N 319.795 4.752 0 1 DJAF CC(=O)OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)COC(C)=O 238743801 BJRRAOBNPCAUSZ-LSGIWDPVSA-N 322.445 4.512 0 1 DJAF Cc1cc(Cl)cc2nc(CCCCc3cccc(O)c3)[nH]c12 586896276 OEJIJYCJRJNAPC-UHFFFAOYSA-N 314.816 4.796 0 1 DJAF CCc1oc2ccccc2c1-c1nc2ccc(C(C)=O)cc2[nH]1 586902686 FEYCMUGBBGCKEM-UHFFFAOYSA-N 304.349 4.741 0 1 DJAF c1ccc2c(c1)C[C@H](c1nc3ccc4ncccc4c3[nH]1)S2 587042777 MCGCXRRXJXSRLX-MRXNPFEDSA-N 303.390 4.501 0 1 DJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(C)c(C)c2[nH]1 587930240 NQFXLQSGANTWHB-YWZLYKJASA-N 306.409 4.634 0 1 DJAF Cc1cc(O)ccc1-c1ccc(CCc2ccccc2)cc1O 653849005 VRPVDNGUOHHATB-UHFFFAOYSA-N 304.389 4.858 0 1 DJAF C=CC(C)=CC=C[C@](C)(O)C[C@@H](C=C(C)C)OC(=O)C(C)=CC 2356571820 DVOGANCJBAEQAP-QUCCMNQESA-N 318.457 4.660 0 1 DJAF Fc1ccc(Nc2ncnc3ccc(-c4ccoc4)cc23)cc1 4266430 HCVDOQOETCJCDC-UHFFFAOYSA-N 305.312 4.773 0 1 DJAF CC[C@@H](C)[C@@H]1COC(c2cccn2Cc2c(C)cc(C)cc2C)=N1 4970711 XSVZYACAWZRIKN-BEFAXECRSA-N 324.468 4.653 0 1 DJAF CCc1cccc(NC(=N)N(C)c2cc(CC)ccc2Cl)c1 13776082 NZMBPRYPDUJRRB-UHFFFAOYSA-N 315.848 4.948 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 29332946 QWVWXRKHAXWWSV-KQFCJCSDSA-N 316.485 4.515 0 1 DJAF CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C[C@H](O)/C(C)=C/[C@@H]1O 34725467 OXWXNRAARMNGON-YPCCVXNOSA-N 306.490 4.783 0 1 DJAF CC[C@@H]1CCCCN1c1cc(Oc2ccccc2Cl)ncn1 82067411 ILJQPEAXTCKWRU-CYBMUJFWSA-N 317.820 4.691 0 1 DJAF C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 238735835 AHEGGHLRQDPTBJ-UHTYDBGZSA-N 318.501 4.595 0 1 DJAF Cc1ccc(SCc2nc3cncc(Cl)c3[nH]2)c(C)c1 586964233 ZRBFMXOFJGADNU-UHFFFAOYSA-N 303.818 4.520 0 1 DJAF Cc1cc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2cc1F 587034594 VIKZSVNCCCWTAZ-SECBINFHSA-N 300.402 4.864 0 1 DJAF Oc1cccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587047938 BYIQTGDBYQXGRC-RKDXNWHRSA-N 319.191 4.846 0 1 DJAF COc1cc(Cl)ccc1-c1nc2ccc(OC(C)C)cc2[nH]1 587066025 FAMPVQOFQZHCDQ-UHFFFAOYSA-N 316.788 4.679 0 1 DJAF Fc1cc(Cc2nc3ccccc3[nH]2)ccc1-c1ccccc1 587145165 GIQUSASFMQTUOC-UHFFFAOYSA-N 302.352 4.960 0 1 DJAF COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1 1857631372 LGSGJWDXMWVXEB-UHFFFAOYSA-N 315.416 4.878 0 1 DJAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1ccccc1 2356331096 XNTVDVXTGHDVAF-QEUVDIPISA-N 314.469 4.835 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H](O)[C@@H]1C(C)C 2356432259 VJFSJIVJRPXIHG-GGPKGHCWSA-N 320.473 4.574 0 1 DJAF CC1(C)C[C@@H]([C@H]2CC(C)(C)CC(C)(C)[C@@H]2O)[C@H](O)C(C)(C)C1 1632281 GVBJCHUGNWBOHA-GEEKYZPCSA-N 310.522 4.633 0 1 DJAF Cc1ccc(CSCCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1 4688276 IWKLJLOGQGOHSF-BQFCYCMXSA-N 319.514 4.559 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C(=O)CCC(C)(C)[C@H]1CC2 14442346 WKKMTHCZFRDRBV-YLJYHZDGSA-N 300.442 4.725 0 1 DJAF biogenic CC1=C[C@@H](O)[C@@H]([C@@H](C)CC[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CC1 38329396 JTUWBMRONSWGPE-YGJNQFLQSA-N 306.490 4.714 0 1 DJAF CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@@H]2OC1=O 169293429 CGAKBBMRMLAYMY-IACJHQFZSA-N 316.441 4.633 0 1 DJAF Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169699927 YCGCPPLLDCDKSS-UHFFFAOYSA-N 320.367 4.698 0 1 DJAF C[C@@H]1CCC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)C1 299852793 XONPLHPMAURMJL-OCCSQVGLSA-N 324.453 4.744 0 1 DJAF Cc1cc(Cl)cc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12 587085141 YYZCVDKXCQSMBF-UHFFFAOYSA-N 318.207 4.653 0 1 DJAF O=C1c2ccccc2-c2cc(C(F)(F)Cl)nc3cccc1c23 587103146 FCVVLSJLOOEYES-UHFFFAOYSA-N 315.706 4.734 0 1 DJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(O)cc2[nH]1 587113906 OMUCZXXWRNMYFK-SNVBAGLBSA-N 320.314 4.634 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cnc3ccccc3c2[nH]1 587154683 GWYJKDPPFUFLTD-INIZCTEOSA-N 321.355 4.780 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587160296 AJKSJLXTNUGXDQ-VHSXEESVSA-N 322.170 4.675 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(C[C@H](C)CC)CC2=O 587487497 FIHGZLUVWWKLPT-BFUOFWGJSA-N 304.430 4.895 0 1 DJAF CC[C@@]12CC[C@@H](C1)C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530389 UDGDQCUVSAEPFJ-LVXYXVKQSA-N 310.437 4.870 0 1 DJAF Cc1cc(C)c(NC(=O)c2c(C)[nH]c3cccc(F)c23)c(C)c1 587635156 HSQUAKGLYATBHQ-UHFFFAOYSA-N 310.372 4.793 0 1 DJAF CC/C(=C/c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(C)cc1 587967987 QZXMCRRVRIWFPA-UVTDQMKNSA-N 320.392 4.593 0 1 DJAF Clc1cccc2c1[C@H](c1ccc3c4c(cccc14)CC3)NCC2 963390871 NWYWMEASVMZHOX-NRFANRHFSA-N 319.835 4.827 0 1 DJAF Clc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3 1772643492 YUMOPGPDDQJLCS-UHFFFAOYSA-N 314.841 4.508 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356399443 VNVXCWYCEXXIIF-UWVAXJGDSA-N 304.474 4.683 0 1 DJAF CC=C(C)C(=O)O[C@H]1CC=C(C)CCCC(C)(C)[C@@H](O)C=C1C 2356574157 PEHOVSYWKFYAKR-ROUUACIJSA-N 320.473 4.718 0 1 DJAF NCCCCCCCCCCCCC[C@H](O)c1cccnc1 2356795589 MGWOOOCULLSPGZ-IBGZPJMESA-N 306.494 4.755 0 1 DJAF CN(C)C1=N[C@@H](c2ccc(Cl)cc2Cl)c2ccccc2C1 26574145 FXWQFPUCLYMZPR-QGZVFWFLSA-N 319.235 4.599 0 1 DJAF c1cnc2c(Oc3cc(NC4CCCCC4)ncn3)cccc2c1 82067571 OTJZZFXKDDRSPW-UHFFFAOYSA-N 320.396 4.562 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CCC)([C@@H](C)CC)CC2=O 587489992 QKEQJVIITFTGIJ-DJJJIMSYSA-N 304.430 4.895 0 1 DJAF COc1cccc(C2(c3nc4ccc(C)cc4[nH]3)CCCC2)c1 587933595 RXDIVUCLNLFGKI-UHFFFAOYSA-N 306.409 4.740 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(O)cc2[nH]1 587950941 HHOQHYMJPLHGMD-LBPRGKRZSA-N 304.349 4.562 0 1 DJAF Cc1ccc(-c2cc(Cl)cc(Nc3cc(C)nc(N)n3)c2)cc1 1772630292 NHVLQKNIPIMOMH-UHFFFAOYSA-N 324.815 4.740 0 1 DJAF CC(=CCO)CC[C@@H]1[C@H](CO)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356434713 BLBVZNJLEIQZIC-XFKSJGNHSA-N 308.506 4.556 0 1 DJAF CCC=C[C@@H](O)CC=CC=CCC=CCC=CCCCC(=O)O 2356667874 UDXLGBLAJBYLSZ-LJQANCHMSA-N 318.457 4.964 0 1 DJAF CC1(C)OC(=S)Nc2ccc(-c3cccc(F)c3F)cc21 13488847 WVQKUAAPNOSAJW-UHFFFAOYSA-N 305.349 4.594 0 1 DJAF C[C@@H](Cc1ccc(O)cc1)CN1CCC(Cc2ccccc2)CC1 26261836 YYBDAEQAUAHLFC-SFHVURJKSA-N 323.480 4.526 0 1 DJAF O=C(O)c1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12 28957917 KVUAPEFTMWIOFW-UXBLZVDNSA-N 309.752 4.757 0 1 DJAF CCc1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1 64550097 QGTOYCUOBSBQEL-UHFFFAOYSA-N 317.797 4.529 0 1 DJAF Clc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2 72108888 IBOMBGXXGIXCKQ-IACUBPJLSA-N 324.815 4.508 0 1 DJAF COc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1 72179260 NLLRTVRDMOKHDF-RMMMMZSOSA-N 308.377 4.711 0 1 DJAF in-vitro CCC(=O)C(CCCCCCOc1ccccc1)C(=O)CC 138195722 PEMKJJMFYBKFTI-UHFFFAOYSA-N 304.430 4.590 0 1 DJAF Cc1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1C 587068694 XIXUHLAQXZAXRZ-UHFFFAOYSA-N 322.799 4.890 0 1 DJAF Cc1ccc(/C=C/c2nc3cc(Cl)c(F)cc3[nH]2)cc1F 587146749 VDHINYSMSHGCGW-SNAWJCMRSA-N 304.727 4.973 0 1 DJAF Fc1ccc(/C=C\c2nc3cc(Cl)cc(F)c3[nH]2)c(F)c1 587147918 CWOXVOLMMPSEOC-RQOWECAXSA-N 308.690 4.804 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCC[C@@H](CC)C1)CC2=O 587484509 SMBXDPVBWZRLCX-LPMFXHHGSA-N 316.441 4.895 0 1 DJAF CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc(F)ccc12 587632888 MHWPEAXGWXCWPN-UHFFFAOYSA-N 317.747 4.804 0 1 DJAF CC1=C2C[C@@]34CC[C@H]5CCC[C@@H](C=C[C@H]3N3CC3)[C@@]4(C)[C@@]25CC1 2356440553 HGVUZSKYHURSNZ-CMOUGYSWSA-N 309.497 4.944 0 1 DJAF C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(C)C[C@H]21 3989925 UEAKXCHESFVOJA-NHCYSSNCSA-N 323.267 4.702 0 1 DJAF S=C(Nc1ccccc1)c1ccc(CN2CCCCC2)s1 6578389 QQLZARPXTMEXSR-UHFFFAOYSA-N 316.495 4.522 0 1 DJAF C[C@H](C(=O)O)c1ccccc1Oc1ccc(Cl)cc1Cl 28765684 LPYCUBVUONTORX-VIFPVBQESA-N 311.164 4.974 0 1 DJAF Oc1cccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c12 587055577 VGCQKYZGYDRMHL-BQYQJAHWSA-N 305.164 4.746 0 1 DJAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587088001 REBXGLMTBYWXNZ-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF Fc1ccc(/C=C(\c2nc3cnccc3[nH]2)c2cccs2)cc1 587163892 NCTDTEYGAQPBNC-UVTDQMKNSA-N 321.380 4.747 0 1 DJAF CC(C)CC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820480 POKBIQLISOVJCU-BONVTDFDSA-N 314.242 4.600 0 1 DJAF CCN(C)CCSc1nc2ccccc2cc1-c1ccccc1 26380017 LOANRWMYBRHOAS-UHFFFAOYSA-N 322.477 4.946 0 1 DJAF Cc1cnc(CSc2nc3cc(Cl)ccc3[nH]2)c(C)c1 29474816 QKPYJJFJGLOXTA-UHFFFAOYSA-N 303.818 4.520 0 1 DJAF CCc1ccc(-c2cc(N[C@@H](C)c3ccccc3)ncn2)cc1 82161158 ZVHQYWCSZPMSEK-HNNXBMFYSA-N 303.409 4.879 0 1 DJAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2c2cc(C(C)C)no2)N3C)cc1 202979201 NNUGMIGHMIYPID-IGGJEDBVSA-N 324.468 4.840 0 1 DJAF OCCCCCCCCCCCc1nc2ccnc(Cl)c2[nH]1 586894577 MXHUFRQZBDNOBP-UHFFFAOYSA-N 323.868 4.657 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](CC(C)C)C1)O2 587409518 WHCPLKLKXRQREU-LIRRHRJNSA-N 301.430 4.518 0 1 DJAF COc1cc(C)ccc1OCc1nc2cccc(C(C)(C)C)c2[nH]1 587563449 FEFXXCRELGEECC-UHFFFAOYSA-N 324.424 4.756 0 1 DJAF Cc1cc(Cl)cc2c(-c3cnn(C)c3)c(C(F)(F)F)[nH]c12 587624452 MJZRNWNVVDGUHO-UHFFFAOYSA-N 313.710 4.549 0 1 DJAF CSc1ccc(-c2csc(CCN3CCCCC3)n2)cc1 587926335 XGUWKYXZLNFQJL-UHFFFAOYSA-N 318.511 4.560 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2C[C@H]2[C@@](C)(CC=CC(C)(C)O)CC1 2356623468 IHSCKGWZAXSIOS-JYBIWHBTSA-N 306.490 4.617 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1=O 5410119 CGAKBBMRMLAYMY-MAMCPNLOSA-N 316.441 4.633 0 1 DJAF N=C(/C=C/c1ccccc1)NCc1cc(Cl)cc(Cl)c1 13487827 KERNZTSMCWMLJM-VOTSOKGWSA-N 305.208 4.774 0 1 DJAF Cc1c2c(cc3c(C(F)(F)F)cc(=O)[nH]c13)[C@@H](C)CC(C)(C)N2 13778337 VMUAEYMUOWCJPI-QMMMGPOBSA-N 324.346 4.553 0 1 DJAF CC(C)Sc1nc([C@@H](C)c2cccc3ccccc23)cc(=O)[nH]1 13863470 LDUKMLGVURLVHG-ZDUSSCGKSA-N 324.449 4.575 0 1 DJAF Clc1ccc(O[C@H](CCn2ccnc2)c2ccccc2)cc1 28455437 URNUGNGZDCKLST-GOSISDBHSA-N 312.800 4.747 0 1 DJAF c1cncc(-c2cc(-c3ccncc3)nc(-c3cccs3)c2)c1 28647776 OABHVEWLIMNILF-UHFFFAOYSA-N 315.401 4.934 0 1 DJAF CC(=O)OCCCCCCCCCCCOc1ccccn1 84689543 SCLODIPPPYTNHS-UHFFFAOYSA-N 307.434 4.534 0 1 DJAF C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12 85841534 VDTYGZQTXPZLNA-CMOYGFMLSA-N 320.473 4.569 0 1 DJAF C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 146445539 FLGAFUAMEXILLB-QXENPCNLSA-N 302.458 4.730 0 1 DJAF biogenic CC1(C)CC(=O)[C@H]2C(=NC(c3ccccc3)=C[C@H]2c2ccco2)C1 169723781 ZRMJMZUGRFBWRU-MGPUTAFESA-N 319.404 4.864 0 1 DJAF C[C@@H]1C[C@@H]2CC(C)(C)C=C3CC[C@@H]4[C@H]([C@H]1CC[C@@]4(C)NC=O)[C@H]32 238737449 NYKQFGWZCBGFEZ-JEHFRGLQSA-N 315.501 4.556 0 1 DJAF Clc1ccc([C@H](CC2CNC2)Oc2ccccc2)cc1Cl 299837798 KYHMFLOOKCBLDX-KRWDZBQOSA-N 322.235 4.723 0 1 DJAF Cc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883351 IVQOLGAPMNTLOC-PAKFGRKTSA-N 300.833 4.993 0 1 DJAF Fc1cc(Cl)cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587084467 NGGOGEFKLYVJQQ-UHFFFAOYSA-N 316.550 4.724 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(Cl)c3[nH]2)c1F 587152950 TWFIAORHZUNDAF-VHSXEESVSA-N 304.727 4.766 0 1 DJAF CCCc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)o1 587475817 AQHSTQYCZZQDDN-GOSISDBHSA-N 314.381 4.597 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)([C@@H](C)CCC)CC2=O 587489963 QCOZISACLOUONJ-ORAYPTAESA-N 304.430 4.895 0 1 DJAF C[C@@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587526009 UPTZMGPMLQARHP-JOCHJYFZSA-N 320.432 4.922 0 1 DJAF Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc(F)c23)cc1 587634296 XVJCBILBRKSFIX-UHFFFAOYSA-N 321.273 4.865 0 1 DJAF COc1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587969778 WUOXAEPLTGIGIX-OUKQBFOZSA-N 300.361 4.895 0 1 DJAF Fc1ccc(Nc2n[nH]c3cc(C(F)(F)F)ccc23)cc1F 1772647651 ZMFNOHRIULKSCC-UHFFFAOYSA-N 313.229 4.604 0 1 DJAF CCSC(=O)[C@H](C=Cc1cccc2ccccc12)CCl 3851719 RNZPBAVJHMKICM-OAHLLOKOSA-N 304.842 4.988 0 1 DJAF biogenic CC(C)c1cc2c(cc1O)[C@]1(C)C[C@H](O)CC(C)(C)[C@@H]1C=C2 13302104 SEJZZXYEUMTCIZ-WNYOCNMUSA-N 300.442 4.597 0 1 DJAF biogenic Nc1sc2c(c1C(=O)c1cccc3ccccc13)CCCC2 13493365 PPWZOIYDTRMZEK-UHFFFAOYSA-N 307.418 4.593 0 1 DJAF Nc1scc(-c2ccccc2)c1C(=O)c1ccc(Cl)cc1 19776332 MCJZRELLTYZWAY-UHFFFAOYSA-N 313.809 4.882 0 1 DJAF Cc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl 26400006 GZRAEWKMFPWXNW-UHFFFAOYSA-N 310.180 4.673 0 1 DJAF CN(Cc1ccc(CN(C)c2ccccc2)cc1)c1ccccc1 28863070 VPCPAFURUMVILF-UHFFFAOYSA-N 316.448 4.959 0 1 DJAF CC(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@@]24CCC[C@@]3(C)C(=O)O4)C1 39156846 JMDLYACWFYZOQW-NGIBWZRKSA-N 304.474 4.961 0 1 DJAF CCOc1ccc(-c2ccc([C@@H](CC)n3ccnc3)cc2)cc1 43063680 INNCRFYZHZFDRI-HXUWFJFHSA-N 306.409 4.948 0 1 DJAF Clc1cc(Cl)cc(Nc2ncc(Br)s2)c1 62232876 BOFJZZWSKIGISA-UHFFFAOYSA-N 324.030 4.956 0 1 DJAF CCCCC[C@@H](C)NCc1nc(-c2ccc(OC)cc2)oc1C 72184281 ZLRWOFXEEUZVRK-CQSZACIVSA-N 316.445 4.717 0 1 DJAF Cn1cnc2c(Nc3cccc(Oc4ccccc4)c3)nccc21 74386533 CTGYMTCYGKSAOB-UHFFFAOYSA-N 316.364 4.504 0 1 DJAF Fc1ccc(NCc2ccccc2)cc1-c1nc2ncccc2o1 103259392 BOKWTOLUOWKMCI-UHFFFAOYSA-N 319.339 4.641 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2cc(C)c(Cl)cc2[nH]1 587066393 BGNRYZNWBMYNFS-UHFFFAOYSA-N 306.196 4.887 0 1 DJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(F)cc2[nH]1 587068437 AHGHJRCCHHRRPL-JTQLQIEISA-N 316.763 4.732 0 1 DJAF CCOc1ccc(CC(=O)c2coc3ccc(Cl)cc23)cc1 587276751 UTQBGGNKKKIGAT-UHFFFAOYSA-N 314.768 4.910 0 1 DJAF Cc1cc2nc(COC/C=C\c3ccccc3)[nH]c2cc1Cl 587780592 FBEWVOQGJFFBGK-YVMONPNESA-N 312.800 4.755 0 1 DJAF CC(C)Oc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cn1 587923258 YJEKBTDOPXNPMG-UHFFFAOYSA-N 314.385 4.798 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC1 2356396420 KIEHDNJPINPWIM-ZRNYENFQSA-N 306.490 4.617 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@@]2(C)[C@H]1C 2356601142 LDVYGJZVOMMAOC-NQYLQCIDSA-N 314.425 4.537 0 1 DJAF CC(C)=CCCC(=C[C@@H]1C[C@H](C)[C@H]2CCC(C)=C[C@H]2O1)C(=O)O 2356782798 KGFSIUAWNYADAC-GDAAHCPNSA-N 318.457 4.894 0 1 DJAF Cc1ccc(-c2nc(N3CCCC[C@@H]3C)c3ccccc3n2)cc1 215601 SUUPNHBZQJJYRL-INIZCTEOSA-N 317.436 4.984 0 1 DJAF CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21 29482967 CXYCPKLEUHDCJT-WBMJQRKESA-N 310.199 4.929 0 1 DJAF OCCCCCCCCCCCc1nc2cc(Cl)ncc2[nH]1 586894556 LPSLRVCUIBBWCL-UHFFFAOYSA-N 323.868 4.657 0 1 DJAF Cc1nccc2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc12 587055154 SYSXWNDIFGDAFW-WAYWQWQTSA-N 304.180 4.744 0 1 DJAF Fc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1F 587074437 XVFMQMLAOUFOIF-UHFFFAOYSA-N 318.754 4.769 0 1 DJAF Fc1cc(C(F)(F)F)ccc1-c1nc2ccc(F)c(F)c2[nH]1 587108939 CYIRGINDADZNKB-UHFFFAOYSA-N 316.204 4.666 0 1 DJAF Cc1c(F)cc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1F 587132984 NEOQESHJPVUIRD-UHFFFAOYSA-N 301.340 4.509 0 1 DJAF CSc1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1 587150708 OKPKGWBTYYCPNN-CLTKARDFSA-N 302.349 4.733 0 1 DJAF Cc1cc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1Cl 587151085 PVYGLTJOCFXSPU-SECBINFHSA-N 322.742 4.943 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@H]1CC[C@H]3C1 587207860 NYVPMYQIVNGWLF-STQMWFEESA-N 311.384 4.886 0 1 DJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(Cl)nc2[nH]1 587951961 VHRYUAYZPVCSQJ-NSHDSACASA-N 323.783 4.905 0 1 DJAF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(C)=O 1694034 ILVARFYPEVEZSJ-CRSSMBPESA-N 312.453 4.757 0 1 DJAF biogenic CN1CCC[C@H]1CO[C@H](c1ccccc1)c1ccc(Cl)cc1 27194953 RRFJVQYMCONIJY-RBUKOAKNSA-N 315.844 4.540 0 1 DJAF CCO[C@H](c1ccccc1)[C@H](SC(C)(C)C)n1ccnc1 45365344 BIKWZCDSFLMJNE-CVEARBPZSA-N 304.459 4.691 0 1 DJAF CCCCC1=C(Cl)c2ccccc2[P@](=O)(OCC)O1 49068140 BIMSLTRWZLKSCW-IBGZPJMESA-N 300.722 4.669 0 1 DJAF CCCCc1ccc(-c2nc(C)c(C(=O)SC)s2)cc1 72170616 CJIHTKMJDYCASD-UHFFFAOYSA-N 305.468 4.964 0 1 DJAF CCCCCC[C@@H](C)NCc1coc(-c2ccc(OC)cc2)n1 72183532 RYPQWEUPRGNGHY-OAHLLOKOSA-N 316.445 4.799 0 1 DJAF Cc1nc2cc(Nc3nc(O)c(C(C)C)s3)ccc2s1 169720334 QEWVPQSQJOQKCL-UHFFFAOYSA-N 305.428 4.634 0 1 DJAF C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21 238732603 YZIXZURXYFEZBO-JQZTVVIASA-N 322.489 4.649 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2cc(Cl)ncc2[nH]1 586896428 LOZPSKRKBCYBJX-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1cc2[nH]c(-c3cccc(-c4ccc(O)cc4)c3)nc2c(C)n1 586897376 CVEDSIDAWUZGGO-UHFFFAOYSA-N 315.376 4.614 0 1 DJAF Cc1ccnc2[nH]c([C@@H](C)Cc3cccc(C(F)(F)F)c3)nc12 587114929 ZPFGSSWHTCGBBL-NSHDSACASA-N 319.330 4.631 0 1 DJAF Nc1ccc(/C=C/c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 587252134 XEDOGKASWISSAA-ZZXKWVIFSA-N 304.180 4.622 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3ccc(Cl)cc3[nH]2)c1 587931970 PURVPKRMBBVDOH-NSHDSACASA-N 300.789 4.571 0 1 DJAF CCCCC/C=C\C/C=C\CCCCCC[C@@H](O)C(=O)OC 148663619 CIOUQKGNHMSZRR-UKZDDFKXSA-N 310.478 4.944 0 1 DJAF CC(C)/C=C/c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991575 PFOZPSXOPXPONF-BQYQJAHWSA-N 315.372 4.821 0 1 DJAF Fc1ccc2[nH]c(-c3nc4cccc(F)c4[nH]3)c(Cl)c2c1 587174861 MWAJOMOOXLFRJW-UHFFFAOYSA-N 303.699 4.643 0 1 DJAF CC(C)[C@@H]1Cc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587206275 BZQAIJQXVWDUGF-ZDUSSCGKSA-N 313.400 4.817 0 1 DJAF Oc1ccc(Nc2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 587242709 PUBVARVJDBRLBF-UHFFFAOYSA-N 319.339 4.818 0 1 DJAF CC/C(=C/c1nc2cc(C(=O)O)c(F)cc2[nH]1)c1ccc(C)cc1 587965526 BEIFJOVAMARZRU-WQLSENKSSA-N 324.355 4.659 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCCc1sccc12 963226874 IEKKIYSDAZAJQU-MGPUTAFESA-N 311.494 4.985 0 1 DJAF CC(/C=C/c1cc(F)c(F)cc1F)=C\C=C\C(C)=C\C(=O)O 66066499 YYAXUDCIMSPHRD-DBMGWBTESA-N 308.299 4.651 0 1 DJAF Fc1cc(-c2nc3cc(Cl)ccc3o2)c(F)c(F)c1F 103177295 MUELKXFLFBWQCF-UHFFFAOYSA-N 301.626 4.705 0 1 DJAF Cc1cc2[nH]c(CCCCCCCCCCCO)nc2c(C)n1 586894436 FKASULPARHBVMI-UHFFFAOYSA-N 317.477 4.620 0 1 DJAF Fc1cc(Cl)cc2nc([C@H]3Cc4ccccc4S3)[nH]c12 587044078 YRFVRIZSOBBPSO-CYBMUJFWSA-N 304.777 4.745 0 1 DJAF Cc1cc2[nH]c([C@H](C)CSc3ccc(F)cc3)nc2c(C)n1 587171856 UAIJTKWGIZIQGI-SNVBAGLBSA-N 315.417 4.610 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)c(Cl)cc1C)O2 587374604 IJAVKPLCKSYNFD-QGZVFWFLSA-N 315.800 4.554 0 1 DJAF CCCc1c(O)ccc2c1OC1(CCC(C(F)F)CC1)CC2=O 587467938 VQLZYZZDIOOOID-UHFFFAOYSA-N 324.367 4.504 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)sc1C)CC2=O 587493507 RONVGBMVYGTEDU-KRWDZBQOSA-N 316.422 4.730 0 1 DJAF O=C(c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C1CC1 587629514 AILNJMWJWFMHPC-UHFFFAOYSA-N 305.658 4.572 0 1 DJAF O=C(NCCCc1ccccc1)N1CCCC[C@H]1c1ccccc1 1191176006 VLHAEHXEXNWPGJ-FQEVSTJZSA-N 322.452 4.556 0 1 DJAF COc1ccccc1-c1cc(-c2ccc(OC(C)C)cc2)ncn1 1239958035 IXBSIDQPOCSMEI-UHFFFAOYSA-N 320.392 4.606 0 1 DJAF COc1cc(CCc2ccccc2)c(C=O)c(O)c1CC=C(C)C 1857615113 YIPUVBQZWJPHNC-UHFFFAOYSA-N 324.420 4.507 0 1 DJAF CC(=CC(=O)O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356523154 IYXKFHZDYXAAFO-CPLUKWAASA-N 322.489 4.791 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC[C@@H](O)[C@@]23C)O1 2356780034 JBQIJRIILPMQRP-NDOCZDNFSA-N 306.490 4.714 0 1 DJAF CC[C@@H]1C(=O)C[C@H]2CCN(CC3CCCCC3)[C@H]3CCC[C@@H]1[C@@H]32 206955438 GJWDCQITFZWROL-PWIGDYEPSA-N 317.517 4.673 0 3 DJAF CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C=O)c2c1 3675376 QTKSFCOYXUARHC-UHFFFAOYSA-N 307.393 4.999 0 1 DJAF Oc1cc(F)c(-c2ccc3c(Cl)c(O)ccc3c2)cc1F 13645043 DZNMJDCCSRLHNP-UHFFFAOYSA-N 306.695 4.850 0 1 DJAF CCCC1CCN(CCCOCCCc2ccccc2)CC1 40873934 STTDWMNBHHXZBO-UHFFFAOYSA-N 303.490 4.538 0 1 DJAF in-vivo Cn1ccc2c(N3CCCCCCC3)cc3c(c21)[C@@H]1CC[C@H]3O1 72137743 PWAJIQFOEXCAEU-MSOLQXFVSA-N 310.441 4.855 0 1 DJAF Oc1ccc2scc(-c3nc4cnc5ccccc5c4[nH]3)c2c1 587032433 VIQDPHUQFSCMPG-UHFFFAOYSA-N 317.373 4.698 0 1 DJAF Fc1cccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12 587033417 UYQVEXMTJJMZEJ-UHFFFAOYSA-N 323.396 4.710 0 1 DJAF Fc1cccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c12 587060923 QOXHTPFLQKHKIJ-UHFFFAOYSA-N 313.719 4.677 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c12 587196847 YUCQGGDYSUJVQB-LBPRGKRZSA-N 313.832 4.743 0 1 DJAF FC(F)(F)c1cccc(-c2cncnc2-c2cccs2)c1 653873822 UIDDKCXGAYHEGD-UHFFFAOYSA-N 306.312 4.891 0 1 DJAF CCC[C@@H]1OC(=O)c2ccccc2[C@]1(Cl)c1ccc(F)cc1 1857604405 WUQPXPKGCLCVHD-FUHWJXTLSA-N 318.775 4.647 0 1 DJAF CC1(C)CCC[C@]23[C@H]1CC[C@](C)(O[C@H]2O)[C@@H]3CCc1ccoc1 2356788599 CEIOSOSCRRZTAA-VBYALHQYSA-N 318.457 4.542 0 1 DJAF O=P(O)(O)[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 26838274 WHSGTICTSSPXAG-IBGZPJMESA-N 324.316 4.621 0 1 DJAF CO[C@@H]1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3 26995149 ROSXUCQGEAYHMH-LJQANCHMSA-N 307.393 4.998 0 1 DJAF Cc1sc(Nc2ccc3c(c2)CCC3)nc1-c1ccncc1 45302327 VHZMMNZIQOBKQN-UHFFFAOYSA-N 307.422 4.746 0 1 DJAF CC(C)(C)c1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2n1 587032645 ZVRBNMJCBZCREW-UHFFFAOYSA-N 323.421 4.843 0 1 DJAF FC(F)C(F)(F)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587089804 YMRKALRHPTWGRE-UHFFFAOYSA-N 310.250 4.712 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)ccc1Cl)O2 587376297 RMHVOROLLNHMEB-OAHLLOKOSA-N 322.191 4.591 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(F)c3ccccc13)O2 587386978 NJOMVSKCAPFJKS-LJQANCHMSA-N 321.351 4.576 0 1 DJAF C(=C1C2CC3CC(C2)CC1C3)c1nc2cnc3ccccc3c2[nH]1 587966445 HPXQBKMXPIHAEY-UHFFFAOYSA-N 315.420 4.951 0 1 DJAF Cc1ccc(Nc2nnc(-c3ccccc3Cl)s2)cc1 653730372 ZMDVBLUMPUTJMY-UHFFFAOYSA-N 301.802 4.911 0 1 DJAF Cc1ccc(-c2cc([C@H]3NCCc4c3sc(C)c4C)on2)cc1 963011293 PBEOQSQBMMAJGS-GOSISDBHSA-N 324.449 4.563 0 1 DJAF Fc1ccc2c(Nc3cccc(Br)c3)ccnc2c1 1857554779 WQJIXSUUIYSWKL-UHFFFAOYSA-N 317.161 4.880 0 1 DJAF COc1ccc(Cl)c(-c2ccc(NC(=O)CC3CC3)cc2)c1 1857762050 ZUTIOIVKEWYCBP-UHFFFAOYSA-N 315.800 4.754 0 1 DJAF Cc1c(C)c2c(c(C)c1N)C[C@@](C)(CCc1ccc(F)cc1)O2 16007 MHYNVJVRWPXSMU-HXUWFJFHSA-N 313.416 4.660 0 1 DJAF c1ccc(-c2cnc(Nc3ccc(-c4cocn4)cc3)o2)cc1 13490414 HMOOZKVTHBORDB-UHFFFAOYSA-N 303.321 4.740 0 1 DJAF Cc1ccc(CO[C@H](CCN(C)C)c2ccc(Cl)cc2)cc1 13684566 RWWAQQQCKBKDJJ-LJQANCHMSA-N 317.860 4.858 0 1 DJAF CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21 29314020 NDGVHAIWRUCUAO-YOEHRIQHSA-N 305.343 4.892 0 1 DJAF Cc1ccc([C@@H](C)c2c(CCN(C)C)sc3ccccc23)cn1 38237634 BVRYNXDISKCAFZ-OAHLLOKOSA-N 324.493 4.861 0 1 DJAF Nc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1 89469041 WKKROPZVKWEYLH-UHFFFAOYSA-N 301.802 4.789 0 1 DJAF O=C(O)CCCC/C=C\C[C@H]1[C@@H](c2cccnc2)[C@@H]2CC[C@@H]1C2 100021774 NRVPPQKYPDXKRA-RVHCVUHZSA-N 313.441 4.803 0 1 DJAF c1ccc(OCCN2CCCC2)c(CCC2CCCCC2)c1 169330202 QVPXQWNRCJANPQ-UHFFFAOYSA-N 301.474 4.674 0 1 DJAF C1=C(c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)CCO1 586913593 QYFVNPISMIBHPV-UHFFFAOYSA-N 319.389 4.601 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cc(C)cnc4[nH]3)c(C)s2)cc1 587012852 LMWXOEYOOPDGMS-UHFFFAOYSA-N 320.421 4.674 0 1 DJAF CC(C)(C)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1 587087516 DGOFFBRHBFZRTL-LBPRGKRZSA-N 319.399 4.610 0 1 DJAF Cc1cncc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c12 587153585 UXFHJUCBZICLRL-UHFFFAOYSA-N 303.340 4.739 0 1 DJAF Cc1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1 587230632 VPRFOVDKBREGCI-UHFFFAOYSA-N 314.392 4.545 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)cc(Cl)c1)O2 587379677 VWZDWEUDGWKMMB-OAHLLOKOSA-N 322.191 4.591 0 1 DJAF Cc1cccc(OCc2nc3cc(Cl)cc(C)c3[nH]2)c1C 587563860 JZQNUQUNYQUVLT-UHFFFAOYSA-N 300.789 4.721 0 1 DJAF Cc1cc(-n2nc3cc2Oc2ccc(F)cc2-3)c2ccccc2n1 587874679 HRWPPBSHXOPACZ-UHFFFAOYSA-N 317.323 4.641 0 1 DJAF COc1cc(/C=C\c2ccc(SC)cc2)cc(OC)c1OC 1632294 MBPCWAWSQVINQF-WAYWQWQTSA-N 316.422 4.605 0 1 DJAF Oc1ccc2c(c1)C[C@@]1(C2)C(c2ccccc2)=Cc2ccccc21 13487455 SGBUUCIHANKAQI-HSZRJFAPSA-N 310.396 4.983 0 1 DJAF in-vivo Cc1ccc2cc(C(C)C)c(O)c3c2c1[C@H](O)CCC(C)(C)O3 14724914 DYYRDAOHGZJZRW-OAHLLOKOSA-N 314.425 4.962 0 1 DJAF biogenic FC(F)(F)c1ccc(-c2cn(Cc3ccccc3)cn2)cc1 14946218 DRWRWALCWFLZQN-UHFFFAOYSA-N 302.299 4.617 0 1 DJAF CCC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 26745984 VGXUJXXKBNEKRI-SACAXFFCSA-N 314.469 4.868 0 1 DJAF CN(C)CC[C@@H]1CCc2cccc3c4c(n1c23)CCCCCC4 28095574 PJLCOSBYHGYLIC-KRWDZBQOSA-N 310.485 4.739 0 1 DJAF Cc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl 29126495 LOVLZFNOBDCBGQ-UHFFFAOYSA-N 319.195 4.626 0 1 DJAF C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@@H]2[C@@]1(C)CCc1ccoc1 35464317 UGSBWJKLOVIZMZ-JBCDFXQESA-N 314.425 4.852 0 1 DJAF CCCC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 39158068 LKOTWAQBXMBDFM-BDCMKUQMSA-N 324.464 4.810 0 1 DJAF CCc1cccc2c3c(n(CC)c12)[C@@](C)(CCN(C)C)CCC3 39202894 NANKLWVEZBBEPF-OAQYLSRUSA-N 312.501 4.769 0 1 DJAF COc1c(C=O)cc2c3ccccc3n(C)c2c1CC=C(C)C 72113810 LVJTZGAXSDRXPI-UHFFFAOYSA-N 307.393 4.661 0 1 DJAF C[C@@H](NCc1coc(-c2ccccc2Cl)n1)c1ccccc1 72185425 DASHYDVAGFUREM-CYBMUJFWSA-N 312.800 4.846 0 1 DJAF Cc1cc(Br)cc2nc(/C=C\c3ccsc3)[nH]c12 587026263 SVXUBDSHNCWJGX-IHWYPQMZSA-N 319.227 4.866 0 1 DJAF Cc1nccc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c12 587083859 OYXCBEBMMQOMDN-UHFFFAOYSA-N 320.783 4.649 0 1 DJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cccc(Cl)c2[nH]1 587151079 PVTWOLHCWBPFJS-MRVPVSSYSA-N 308.715 4.635 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 587403751 QJDJHNIKOPCWKC-NRFANRHFSA-N 323.436 4.667 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc3ccsc13)O2 587415207 QMIUMEZOBAVRAN-IBGZPJMESA-N 323.417 4.673 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H]3C[C@H]1C3(C)C)CC2=O 587480435 KGYJRCPBZOEQJM-ZINOCKGTSA-N 314.425 4.505 0 1 DJAF O=C(O)c1cccc2c(O)c(-c3ccc(Cl)c(Cl)c3)[nH]c12 587639279 ZJGGDJHDPYAUON-UHFFFAOYSA-N 322.147 4.546 0 1 DJAF CCc1ccc(C(=O)CCc2nc3cc(C)c(C)cc3[nH]2)cc1 587956642 ITNDEDSGGYTFEL-UHFFFAOYSA-N 306.409 4.558 0 1 DJAF C/C1=C\[C@H](O)C/C(C)=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 13384764 YAVOSCLYGFQIKY-KNMXFFLOSA-N 306.490 4.783 0 1 DJAF CC(C)[C@@]1(O)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1 14411183 PCQAUMAPHJRSKQ-YKCBXCCJSA-N 304.474 4.515 0 1 DJAF NCCCS[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 25970932 KWSFZBFHCGZHAJ-MRXNPFEDSA-N 305.830 4.617 0 1 DJAF Nc1scc(-c2ccc(Cl)cc2)c1C(=O)c1ccccc1 43078085 AXDRDOUHWWPVBA-UHFFFAOYSA-N 313.809 4.882 0 1 DJAF c1ccc(COc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1 103244671 IWPSIGJPCATAFI-UHFFFAOYSA-N 321.464 4.609 0 1 DJAF CN(C)Cc1ccccc1C(F)(F)C(F)(F)c1ccccc1 143219067 GFXYQWLJRHUKEP-UHFFFAOYSA-N 311.322 4.632 0 1 DJAF Cc1nccc2[nH]c(Cc3ccc(-c4ccccc4)c(F)c3)nc12 587144904 FTBKWAVDIRUILX-UHFFFAOYSA-N 317.367 4.663 0 1 DJAF Cc1cc(F)c2[nH]c(-c3cc(F)cc(Br)c3)nc2c1 587161527 URSSSUAKZRBIIX-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF COc1cc2c3c(c1)O[C@@H](C[C@@H](C)CCC=C(C)C)[C@@H](C2)C3=O 587444057 CBYFJCWBLAVJSA-XKQJLSEDSA-N 314.425 4.584 0 1 DJAF CC1=C[C@H](C)C[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587522670 GFFFXSMSENRSAJ-OWZDWXTDSA-N 310.437 4.892 0 1 DJAF Cc1ccc([C@@]2(C3CCC3)NCCc3cc(C)c(F)cc32)cc1C 962381228 XSDADVAJKNNZPN-JOCHJYFZSA-N 323.455 4.940 0 1 DJAF CC1=CC=C([C@@](C)(O)CO)CCC(C)=CCCC(C)=CCC1 2356434122 GKYDYWFOGKJNCR-FQEVSTJZSA-N 304.474 4.849 0 1 DJAF CC(C)=CCC[C@@]1(C)[C@@H](CCC(C)=CCO)C(C)=CC[C@H]1O 2356796009 MSCAHUWJHOYPHT-ZCNNSNEGSA-N 306.490 4.785 0 1 DJAF O=C(C[C@@H](C(=O)c1ccco1)c1cccs1)c1cccs1 1861771 QJOMSKUEHJUFJQ-LLVKDONJSA-N 316.403 4.642 0 1 DJAF Fc1ccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45368012 GIOSYHLAACJPJI-LJQANCHMSA-N 315.351 4.884 0 1 DJAF Clc1ccc([C@H](c2cc3ccccc3o2)n2ccnc2)cc1 49088184 FOEQEUXVWSHARQ-GOSISDBHSA-N 308.768 4.920 0 1 DJAF Cc1cc(C2=C(c3ccc(F)cc3)C[C@H]3CC[C@@H]2S3)on1 66099438 UFADDGMNQWXMSK-CJNGLKHVSA-N 301.386 4.701 0 1 DJAF C/C1=C/C[C@H](C(C)C)/C=C/[C@@](C)(O)C/C=C/[C@@]2(C)CC[C@@H]1O2 238761990 LXTMIBQQMKEULI-UGGJMRORSA-N 304.474 4.800 0 1 DJAF Cc1ccc(Cc2nc3ccc(F)c(C)c3[nH]2)cc1C(F)(F)F 587095373 VPPSHAGEOFPEFU-UHFFFAOYSA-N 322.305 4.928 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3[nH]ccc3c1)CC2=O 587484754 NLKFQVHEDXGPAR-LJQANCHMSA-N 321.376 4.533 0 1 DJAF Cc1cc2c(o1)CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529358 AIQYGZZDYYGGOS-OAQYLSRUSA-N 322.404 4.664 0 1 DJAF Cc1ccc(Cl)cc1[C@H]1c2ccc(F)cc2C[C@H]2CCCN12 963096418 DNMZCNAOJAEPEJ-VQIMIIECSA-N 315.819 4.897 0 1 DJAF C[C@H](CO)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 5521326 HHUCTBWMRRWQII-ORPRQENYSA-N 302.458 4.518 0 1 DJAF biogenic,in-vitro CCc1c(C(=O)O)ccc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 14619133 MQRWMWZSUNCCDW-OXQOHEQNSA-N 314.425 4.618 0 1 DJAF biogenic CC(C)=CCN1CC[C@]2(C)c3c(ccc(O)c3Cl)C[C@H]1[C@@H]2C 26751968 ANYMEULZKDXDHA-RFUYNDQBSA-N 319.876 4.536 0 1 DJAF C/C(=C\CCC1(C)OCCO1)CCC/C(C)=C/[C@H](O)CC(C)C 53244014 XBEAKQYTHLRTMG-MBWNTDEYSA-N 324.505 5.000 0 1 DJAF Cc1ccccc1NCc1cccc(CNc2ccccc2C)n1 147333908 YKZXPLOOPBSUQX-UHFFFAOYSA-N 317.436 4.923 0 1 DJAF CC(C)(Cl)c1nc2cccc(OCc3ccccc3)c2[nH]1 587009163 XZEBUIBHGKPDMO-UHFFFAOYSA-N 300.789 4.616 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1 587161082 JQOCSFYIRRGTKQ-RYUDHWBXSA-N 304.727 4.766 0 1 DJAF COc1ccc(OC)c(-c2nc(-c3ccc(F)cc3)cs2)c1 587923104 OWIMETVYIWSVJA-UHFFFAOYSA-N 315.369 4.633 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(F)c(F)c2[nH]1 587952328 OVOPDQYZZUHECB-WDMOLILDSA-N 308.372 4.888 0 1 DJAF Cc1ccc(-c2cc(-c3cc4ccccc4o3)nc(O)n2)s1 1857547798 KZEGYDZHPLWNHH-UHFFFAOYSA-N 308.362 4.632 0 1 DJAF CC1=C2CC/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O 5132456 CGAKBBMRMLAYMY-YYCAYHKYSA-N 316.441 4.633 0 1 DJAF C/C=C/CCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O 13374439 HBLOFOWPCVDNCG-SNAWJCMRSA-N 302.414 4.708 0 1 DJAF in-vitro CCCc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1 13834937 WOQKKVHGAHVPNQ-UHFFFAOYSA-N 320.440 4.568 0 1 DJAF CC(=O)O/C=C\O[C@H]1CCCC1(c1ccccc1)c1ccccc1 31900128 LKGTZGZTTIMXGR-IBIZNAIESA-N 322.404 4.576 0 1 DJAF CCCc1ccc2oc(Cc3ccc(OC)cc3)c(C)c2c1O 34320107 XPYAQHYZUKNZIT-UHFFFAOYSA-N 310.393 4.999 0 1 DJAF CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@](C)(O)C[C@]12C 58562223 IZVPARWVOSNMKR-SLEZRWKKSA-N 314.469 4.635 0 1 DJAF CC(C)(C)CC[C@@]1(C(=O)c2cc3ccccc3s2)CCNC1 58591502 MUCOWQIQUFKAFL-LJQANCHMSA-N 315.482 4.890 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2ccccc2OCC)n1 72184359 VPXVSIWMYXHGAV-OAHLLOKOSA-N 316.445 4.799 0 1 DJAF CC/C=C\C/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1CC=CCCCC(=O)O1 253668134 VZWNYWSEUACDLE-NSENXGRYSA-N 316.441 4.655 0 1 DJAF N[C@@H](Cc1ccccc1Cl)c1nc2cc3ccccc3cc2[nH]1 587058069 CFAVYIMYPHQLLX-INIZCTEOSA-N 321.811 4.612 0 1 DJAF CCc1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2c1 587084661 FPGIKJMZHFIUBN-UHFFFAOYSA-N 307.784 4.994 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc4c(c3[nH]2)CCCC4)c1F 587153350 YWIXGZUIKLQGRB-CABCVRRESA-N 324.374 4.991 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587162347 WFDXMWDZDKIWGZ-CHWSQXEVSA-N 320.289 4.992 0 1 DJAF CCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1OCC 587212506 ARFFILHOKWISFV-UHFFFAOYSA-N 319.404 4.798 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(F)c3ccccc13)O2 587386976 NJOMVSKCAPFJKS-IBGZPJMESA-N 321.351 4.576 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C)CCC[C@H]1C 587477600 DQIFWDALBTXWAM-WURKVNMJSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)cc1)CC2=O 587491782 ZGVOKQUIKQXGDO-FQEVSTJZSA-N 310.393 4.534 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C)s1)CC2=O 587494939 OCUJVMJSWUNNOR-GOSISDBHSA-N 316.422 4.595 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3c(C)ccnc3[nH]2)cc1 587565316 AMJHOCFDDMYKKD-UHFFFAOYSA-N 309.413 4.533 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCc1cc(F)ccc1C2 963244395 WNHLRYRWLOTPAA-ZHRRBRCNSA-N 323.455 4.867 0 1 DJAF CCCCCC=CCC=CCC=CC[C@H](O)[C@@H]1CCCC(=O)O1 2356483232 FVXUUVSFGPLNBJ-OALUTQOASA-N 320.473 4.862 0 1 DJAF CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C 12496218 JBSVQUOGNMYMSF-JIWXIQHESA-N 320.517 4.736 0 1 DJAF endogenous,in-man Cn1c2c(c3ccccc31)C[C@H]1c3c(c4ccccc4n3C)C[C@H]21 17221413 HZQZIMXMZLPAHS-HDICACEKSA-N 312.416 4.650 0 1 DJAF Oc1onc(-c2ccccc2)c1Cc1ccc2ccccc2c1 27716143 DHPGNBYAXDSEKN-UHFFFAOYSA-N 301.345 4.791 0 1 DJAF CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)[C@H](C)N(C)C 27733220 ZUVMZXPYETWZQU-MSOLQXFVSA-N 323.480 4.538 0 1 DJAF C[C@H](Nc1ncc(-c2cc(F)cc(F)c2)n1C)c1ccccc1 29329680 QBTLVGBCSPVUDP-LBPRGKRZSA-N 313.351 4.538 0 1 DJAF Oc1cc(Oc2cccnc2)cc(-c2cccc3[nH]ccc23)c1 34603757 DOAMRVHFRLILID-UHFFFAOYSA-N 302.333 4.728 0 1 DJAF c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccco2)c1 71334253 KWAIACHRWBDFKW-UHFFFAOYSA-N 320.392 4.599 0 1 DJAF C[C@@H]1C[C@@H](Nc2cncc(Oc3ccccc3)n2)CC(C)(C)C1 82068706 YQYVYIMPKQTPDE-HUUCEWRRSA-N 311.429 4.896 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H]4[C@@H](C[C@H]12)[C@]4(C)C3 102956258 DBYBRADCKQFKPC-GRPNHFIBSA-N 316.485 4.818 0 1 DJAF CC(C)CC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587820482 POKBIQLISOVJCU-MEBBXXQBSA-N 314.242 4.600 0 1 DJAF CC1=CC[C@]2(C)CC[C@H]([C@@](C)(O)CC=CC(C)(C)O)[C@@H]2CC1 2356762798 VBDZHBHIMYSJBO-XEYPJELSSA-N 306.490 4.617 0 1 DJAF CC(C)c1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1 26394469 PNKMTAUCGTULOA-UHFFFAOYSA-N 319.209 4.795 0 1 DJAF Clc1ccccc1-c1nc(CN2CCCc3ccccc32)co1 64399335 VRMCBXXJEWQOOE-UHFFFAOYSA-N 324.811 4.948 0 1 DJAF C[C@@H](CNc1cc(Oc2ccc(F)cc2)ncn1)c1ccccc1 82068383 JVLFZWFXGLOQEB-AWEZNQCLSA-N 323.371 4.624 0 1 DJAF CC1=C2CC/C(C)=C\CC[C@@]3(C)O[C@@H]3CC/C(C)=C\[C@@H]2OC1=O 169488793 CGAKBBMRMLAYMY-XXZMPDGNSA-N 316.441 4.633 0 1 DJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C)c(Cl)cc3[nH]2)cc1 586887820 IYMNQRSUBZDNHN-SJKOYZFVSA-N 314.816 4.670 0 1 DJAF Cc1ccc(CSCCc2nc3ccc(C)c(C)c3[nH]2)cc1 586971172 NZRYJGCHJHHNNX-UHFFFAOYSA-N 310.466 4.964 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587161250 LQLHESCAIWRIJP-UWVGGRQHSA-N 322.170 4.675 0 1 DJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CC=C[C@@H]2[C@]1(C)C=Cc1ccco1 2356378784 WINLGOUJGZWPHM-SJFSSXKUSA-N 312.409 4.932 0 1 DJAF Cc1ccccc1[C@@H]1CC(=O)Oc2cc(C)c(Cl)c(C)c21 13814069 MRITZQKMPWHQIM-AWEZNQCLSA-N 300.785 4.706 0 1 DJAF CCCCOc1cccc(OCc2ccc3ccccc3n2)c1 28221011 UBDSCBZDTZHXHG-UHFFFAOYSA-N 307.393 4.993 0 1 DJAF O=C(O)CCCCCC[C@H]1[C@@H]2CC[C@H](C2)[C@H]1c1cccnc1 100021671 SMSRXWFVIGHRDT-RRIFGTCXSA-N 301.430 4.637 0 1 DJAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4Cc5occc5C[C@@]43C)[C@H]1CC[C@@H]2O 169319654 UUIOUWUAYNUKCZ-XJKGWNRQSA-N 314.469 4.598 0 1 DJAF O=C1C[C@@H](c2ccccc2)CC2=Nc3ccc(F)cc3S[C@@H]12 169715474 WBMCFLMVFHLYNV-KPZWWZAWSA-N 311.381 4.519 0 1 DJAF FC(F)(F)c1c(Br)ccc2nc(C3CCC3)[nH]c12 586883436 CNOZLVDFUXMMAN-UHFFFAOYSA-N 319.124 4.612 0 1 DJAF Oc1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1 587056098 YSZWGUXNZUMATA-QPJJXVBHSA-N 305.164 4.746 0 1 DJAF CC(C)Oc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1 587083957 FETCDQZWQQLYNM-UHFFFAOYSA-N 322.195 4.719 0 1 DJAF Cc1nccc2nc(-c3sccc3-c3ccc(F)cc3)[nH]c12 587164798 ATJZBKCYAGDJOD-UHFFFAOYSA-N 309.369 4.801 0 1 DJAF Fc1ccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2c1 587174397 JEMCQPQZXQWZNN-UHFFFAOYSA-N 303.699 4.643 0 1 DJAF CCC/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820715 QGGREOGJKORRIS-ZWXQHPBJSA-N 312.226 4.520 0 1 DJAF Cc1cnc2[nH]c([C@H](C)Oc3ccc4ccccc4c3)nc2c1 587951974 VNFGBQWIVJXYMT-ZDUSSCGKSA-N 303.365 4.560 0 1 DJAF CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1cccc(C)c1 95553227 JUTYJORVBWXGJA-SFHVURJKSA-N 322.452 4.728 0 3 DJAF CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccccc1)CC2=O 5854602 ZBNBGEUTJNZRKT-IBGZPJMESA-N 308.377 4.607 0 1 DJAF biogenic CCC(=O)c1cnc2c(O)cccc2c1Nc1ccc(F)cc1C 13742222 DPTHZFRFGHLCAG-UHFFFAOYSA-N 324.355 4.724 0 1 DJAF CCCCOc1ccc([C@H](CC(=O)O)c2cccs2)cc1 14978897 PNGSWCVAXCXVHE-HNNXBMFYSA-N 304.411 4.534 0 1 DJAF Cc1cc(C)c2[nH]c(Cc3ccccc3C(F)(F)F)nc2c1 587106152 FZLYSMRMILSZMH-UHFFFAOYSA-N 304.315 4.789 0 1 DJAF CC(C)Oc1ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2c1 587168770 LUJXVQHOYYUVDZ-GFCCVEGCSA-N 314.360 4.629 0 1 DJAF CCn1c(C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587513233 QWMANWZUWLYLBR-HXUWFJFHSA-N 323.436 4.710 0 1 DJAF CS[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532535 NTLXGBDGTIWTCM-PKOBYXMFSA-N 316.466 4.575 0 1 DJAF Cc1c(-c2cc(C(=O)O)ccc2F)[nH]c2ccc(F)c(Cl)c12 587629321 KKYSAFFCQNNIQJ-UHFFFAOYSA-N 321.710 4.773 0 1 DJAF CC(C)CC[C@@H]1CCC[C@@H]([C@@]23CC[C@@H]([C@@H](N)C2)C(C)(C)O3)C1 2356366123 AOAINXPVTJHQLE-MUPNANLLSA-N 307.522 4.904 0 1 DJAF CC=C(C)C(=O)O[C@H]1C=C(C)[C@@H](O)CC=C(C)CCCC1(C)C 2356383706 VNKIHXUIEBJFOC-ROUUACIJSA-N 320.473 4.718 0 1 DJAF CC1=CCCC(C)=CC[C@H]([C@@](C)(O)CO)CCC(C)=CCC1 2356760312 XBRPQQXIJUFQAC-PMACEKPBSA-N 306.490 4.929 0 1 DJAF COc1cc2cc3c1oc1ccc(cc13)CC[C@H](O)CCCC2 2356780504 XUJZVQWJIFWHHY-OAHLLOKOSA-N 310.393 4.615 0 1 DJAF CSc1ccc(-c2cc(-c3nc4ccccc4[nH]3)no2)cc1 13005096 BFYBEALWSDNFBZ-UHFFFAOYSA-N 307.378 4.607 0 1 DJAF CCCCc1c(CC)c(OC(C)=O)c2ccccc2c1OC 27874101 IBUAFSKDYRBRSN-UHFFFAOYSA-N 300.398 4.679 0 1 DJAF c1ccc(Cn2cc(CN3CCCCC3)c3ccccc32)cc1 34572535 DHUHBNOOKNHICC-UHFFFAOYSA-N 304.437 4.676 0 1 DJAF CC[C@H](c1ccc(-c2ccc(O)c(Cl)c2)cc1)n1ccnc1 42989304 IZQNXPIWJTTZEN-QGZVFWFLSA-N 312.800 4.909 0 1 DJAF Clc1ccc(C2(c3nc4cncc(Cl)c4[nH]3)CCC2)cc1 587076477 MPELUFPNSIVOJS-UHFFFAOYSA-N 318.207 4.735 0 1 DJAF CC(C)(C)c1cccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115583 QJYOGSVTCSXMTI-UHFFFAOYSA-N 319.330 4.941 0 1 DJAF Cn1c2c(c3ccccc31)-c1nc3cccc4c3c(c1CC2)CC4 587211471 RJLAEGOCITTYON-UHFFFAOYSA-N 310.400 4.591 0 1 DJAF CC(C)CC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820674 PYMMDCZFMVTGRL-MFKMUULPSA-N 314.242 4.600 0 1 DJAF CC[C@]1(Cc2nc3cccc(C)c3[nH]2)CC(=O)c2ccccc2C1 587959820 HZSSOKPKSXFLOQ-OAQYLSRUSA-N 318.420 4.639 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@H]1c1ccc2cc[nH]c2c1 963234348 VFFOQGANHHUMOW-QVKFZJNVSA-N 304.437 4.914 0 1 DJAF CSc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 1857646244 ZBKPHUAARSXVDQ-GFEQUFNTSA-N 302.483 4.626 0 1 DJAF Cc1cccc([C@@H]2SC3(CCN(C)CC3)c3ccccc32)c1 27877945 DAQQMHXZYYVPIN-IBGZPJMESA-N 309.478 4.752 0 1 DJAF Cc1ccc(Oc2c(Cl)cccc2Cl)c(CC(=O)O)c1 28765911 MPPYPWPPBDQIEB-UHFFFAOYSA-N 311.164 4.721 0 1 DJAF CN1CC[C@@H](OC(c2ccccc2)c2ccccc2)CC1(C)C 40865021 XWDZEPBTRUYMDW-LJQANCHMSA-N 309.453 4.665 0 1 DJAF Clc1ccccc1-c1nc(CN2CCc3ccccc3C2)co1 64399344 XWGJWOWXRHGVTB-UHFFFAOYSA-N 324.811 4.553 0 1 DJAF COc1ccccc1-c1cnc2[nH]cc(-c3ccccc3)c2c1 103225119 WLSORYWMNHIFJW-UHFFFAOYSA-N 300.361 4.906 0 1 DJAF CC(C)Oc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586889237 LWOSUSYGBKRLIS-UTKZUKDTSA-N 318.420 4.722 0 1 DJAF Cc1cc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2cc1F 587084539 CEJOKIHYCGBWBZ-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF COc1cc(F)c(C(=O)c2coc3ccc(Cl)cc23)c(F)c1 587279125 WSIKHZZIVPCRJV-UHFFFAOYSA-N 322.694 4.604 0 1 DJAF CCCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446421 WPIGBOPNMJKYCZ-DYESRHJHSA-N 322.404 4.528 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC(C)(C)C1)CC2=O 587477543 CUYVKIVSSBLDOQ-IBGZPJMESA-N 302.414 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3cc[nH]c13)CC2=O 587484865 OGNLVOAHUFOWSB-SFHVURJKSA-N 321.376 4.533 0 1 DJAF O=C1C[C@@H](c2cccc3[nH]ccc23)Oc2c1ccc1c2CCCC1 587527721 WDFZTLPQUUYLEQ-FQEVSTJZSA-N 317.388 4.753 0 1 DJAF CC(C)CSC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587534119 WXQFULVPWSKIAL-IBGZPJMESA-N 318.482 4.679 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1cccc2c1CCCC2 963103642 LJAZGTLWIOHUMP-AVRDEDQJSA-N 321.439 4.814 0 1 DJAF Cc1nn(C(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1Cl 1857770239 RFAYOJJBVSPOFY-GFCCVEGCSA-N 318.848 4.796 0 1 DJAF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C 2356489386 VYYQHKVFFRYRIH-ORFRNNEJSA-N 320.473 4.567 0 1 DJAF CCC=CC[C@@H](O)C=CC=CCC=CCC=CCCCC(=O)O 2356579275 WLKCSMCLEKGITB-LJQANCHMSA-N 318.457 4.964 0 1 DJAF COc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(C)=O 2356673891 QSMDMWYAHPQSAL-UHFFFAOYSA-N 318.413 4.544 0 1 DJAF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)CC(=O)[C@@H](C)CC[C@H]12 2356686499 IRZKMCTXBUGLCV-MIALQEHNSA-N 304.474 4.681 0 1 DJAF CCn1ccc2cccc([C@@H](c3ccc(F)cc3)n3ccnc3)c21 13489550 ISMQSRPPUJIEHM-HXUWFJFHSA-N 319.383 4.635 0 1 DJAF CN1CCCC[C@H]1CC1(c2ccccc2)SCCCS1 13554189 SMQORHVIBSWOJB-INIZCTEOSA-N 307.528 4.584 0 1 DJAF CC(C)C1=CC[C@]2(C)C(=O)C[C@]3(C)C[C@@H]4O[C@]4(C)CC[C@H]3[C@H]12 34151120 QHNAUKRTMMVXFK-DAJYORATSA-N 302.458 4.532 0 1 DJAF biogenic CN1C(c2ccccc2)=Nc2ccccc2C[C@@H]1c1ccccc1 49650309 UXJGAUJKGGQNGC-OAQYLSRUSA-N 312.416 4.994 0 1 DJAF OCCCCC[C@@H](O)c1ccc(-c2ccc(Cl)cc2)cc1 58582470 RSJMUHVDKAFEPN-GOSISDBHSA-N 304.817 4.593 0 1 DJAF C[C@H](CNc1cc(Oc2ccc(F)cc2)ncn1)c1ccccc1 82068384 JVLFZWFXGLOQEB-CQSZACIVSA-N 323.371 4.624 0 1 DJAF Cc1nc(-c2ccc(NCc3ccccc3F)nc2)c(C)s1 207720984 PBHROZVTMQNBLZ-UHFFFAOYSA-N 313.401 4.573 0 1 DJAF C/C=C/c1cc(OC)c2oc(-c3ccc(O)cc3)c(C=O)c2c1 238747833 OEZDZBQNBLOWOW-ONEGZZNKSA-N 308.333 4.660 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cccc(O)c4[nH]3)c(C)s2)cc1 587013414 VMVHLGLJFSDLCY-UHFFFAOYSA-N 321.405 4.676 0 1 DJAF c1ccc2c(c1)C[C@@H](c1nc3ccc4c(c3[nH]1)CCCC4)S2 587043566 RYWFVNPZFOEYET-KRWDZBQOSA-N 306.434 4.831 0 1 DJAF Fc1cc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc2cc1Cl 587152509 OVMKKHNUHHLAME-BDAKNGLRSA-N 322.717 4.905 0 1 DJAF c1ccc(-c2ccc(CN3CCc4ccccc4CC3)cc2)cc1 1857758557 BNAOFVKRGMFVPL-UHFFFAOYSA-N 313.444 4.954 0 1 DJAF Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(C3CCCCC3)[nH]c2c1 13862747 JQDBXOHJKFSLAO-HZPDHXFCSA-N 318.411 4.770 0 1 DJAF CCCCCCc1ccc2c(c1)Cc1cc(OC)ccc1[C@H]2CN 40937717 IEOVMMSCCNWORJ-QFIPXVFZSA-N 323.480 4.813 0 1 DJAF CCN(CC)c1ccc(CCC[C@@H]2C(=O)Nc3ccccc32)cc1 145078906 MPMUTHJJXAQIOH-IBGZPJMESA-N 322.452 4.591 0 1 DJAF O=C(c1cc(C(F)(F)F)ccc1F)c1coc2ccccc12 404270286 HYIDMDKOZBVBIJ-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CCC)(C(C)(C)C)CC2=O 587491873 ZWJWPHFKFJVIDT-IBGZPJMESA-N 304.430 4.895 0 1 DJAF O=C(CC1CCCCC1)n1nc2cc1Oc1ccc(F)cc1-2 587873748 LGVCIAUQGCQHKX-UHFFFAOYSA-N 300.333 4.406 0 1 DJAF Cc1ccc2oc(-c3cn4nc(C(C)(F)F)sc4n3)cc2c1 653665754 BXYDIBBDKMYBQN-UHFFFAOYSA-N 319.336 4.624 0 1 DJAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)O)CO 2356469702 XZCAMMNTVAQDPZ-MBOZVWFJSA-N 320.473 4.569 0 1 DJAF CC1=CCC[C@](C)(O)[C@H]2C[C@@H](CCC(C)=CCC1)[C@@H](C)C(=O)O2 2356479698 AAZGRQTWBUHIFO-MLYOOKFZSA-N 320.473 4.552 0 1 DJAF Fc1ccc(Nc2ncnc3sc4c(c23)CCCC4)c(F)c1 755367 OXUPLCZIIGYVQG-UHFFFAOYSA-N 317.364 4.592 0 1 DJAF CCc1cc2c(c3c1CCC3=O)C[C@]1(Cc3ccc(C)cc3C1)C2 1855608 VJQTVZXAZKJTFN-QHCPKHFHSA-N 316.444 4.570 0 1 DJAF COC(=O)C1=C(C)N(c2ccccc2)C=C(C)[C@@H]1c1ccccc1 52566320 OUNUGCAHVGYIRX-LJQANCHMSA-N 319.404 4.641 0 1 DJAF c1ccc(-c2cc(-c3csc(Nc4ccncc4)n3)on2)cc1 66077330 QWQZXZMHZAUXNQ-UHFFFAOYSA-N 320.377 4.604 0 1 DJAF CC(C)(C)c1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 103277917 BSLYZWPZAJLGFG-INIZCTEOSA-N 315.363 4.780 0 1 DJAF CC(C)Cc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 103285243 WSXUHFBEEJZVNK-QGZVFWFLSA-N 315.363 4.681 0 1 DJAF O=C(O)CCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 218576968 XWPAQDXEAAQIKQ-UHFFFAOYSA-N 322.191 4.966 0 1 DJAF Fc1c(Br)ccc2nc(/C=C/c3ccsc3)[nH]c12 587025909 PFSXZPKDUGVMPJ-DAFODLJHSA-N 323.190 4.696 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cncc(Cl)c2[nH]1 587061188 CCOJEXNAXKSTLG-GFCCVEGCSA-N 322.195 4.795 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2cccc(OC)c2[nH]1 587061296 DAKXFVGBJAZAPM-ZDUSSCGKSA-N 316.788 4.755 0 1 DJAF Cn1cc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c(C(F)(F)F)c1 587114953 AQWZFOHYWLEHEL-UHFFFAOYSA-N 321.346 4.885 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2CC[C@@]1(CC)C2 587477594 DPCUDSSPKKDILZ-MRFFXTKBSA-N 314.425 4.649 0 1 DJAF Cc1c(Cc2ccccc2Br)[nH]c2cc(F)ccc12 587632999 VJXFENRRBGRYLI-UHFFFAOYSA-N 318.189 4.969 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(C)cc(F)c2[nH]1 587935235 RBPKKHRBBSMSRM-UHFFFAOYSA-N 322.383 4.591 0 1 DJAF C/C(=C\c1nc2cc(C(F)(F)F)ncc2[nH]1)C1CCCCC1 587966074 ABZXEMXAPJIVSB-JXMROGBWSA-N 309.335 4.960 0 1 DJAF CC(C)[C@H]1C[C@@]2(CCO1)NCCc1cccc(-c3ccccc3)c12 962666215 LJOJEZZJVWFVAT-IFMALSPDSA-N 321.464 4.530 0 1 DJAF Clc1ccc2c(c1)-c1ccc3c(c1=N2)=Nc1ccc(Cl)cc1-3 2356837997 LPEUFDTWAJUORK-UHFFFAOYSA-N 323.182 4.857 0 1 DJAF Cc1ccc([C@@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 103269384 UHZGETFOMOYETC-CBPXPLCBSA-N 321.464 4.726 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)[C@@H](CC2)C(C)(C)CC[C@H]1O 199574618 UVVDBOFXJISVGV-NLWGTHIKSA-N 302.458 4.517 0 1 DJAF Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(F)cc2[nH]1 587010719 AKFWRQXYYYOAQS-UHFFFAOYSA-N 323.396 4.725 0 1 DJAF COc1cc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2cc1C 587033803 NHNWYFAQJZVRGO-JTQLQIEISA-N 312.438 4.733 0 1 DJAF Cc1cc2nc([C@H]3SCCc4sccc43)[nH]c2cc1Cl 587037690 WXHFLYCGFPIEIB-AWEZNQCLSA-N 320.870 4.965 0 1 DJAF Cc1nccc2[nH]c([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc12 587051853 UOCRPKNOSJFAQA-VHSXEESVSA-N 318.207 4.844 0 1 DJAF CCC[C@]1(C2CCCCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446277 VSWYMZGYCLGMFL-OXQOHEQNSA-N 314.425 4.562 0 1 DJAF Nc1cc(Cl)ccc1-c1nc(-c2ccc(F)cc2)cs1 587923288 ZLWQVTASVBBYDM-UHFFFAOYSA-N 304.777 4.852 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(Cl)cnc2[nH]1 587952163 MCESNCRWRYWBAC-JKOKRWQUSA-N 307.825 4.658 0 1 DJAF CC(C)C1=C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C(=O)O2)[C@@H]3CC1 2356733725 QYAGHCHYJBWUOC-SMOSDQRPSA-N 302.458 4.881 0 1 DJAF O=C(C[C@H](C(=O)c1ccco1)c1cccs1)c1cccs1 6536693 QJOMSKUEHJUFJQ-NSHDSACASA-N 316.403 4.642 0 1 DJAF Cn1c(NC(=O)Nc2ccccc2Cl)cc2sccc21 6806702 PPUSWIYIHVZYOG-UHFFFAOYSA-N 305.790 4.537 0 1 DJAF Cc1nc(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1 13559860 CPJICALSLDLRJP-UHFFFAOYSA-N 316.817 4.614 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C 14410564 SSPROOYSWKLLIA-SQGPQFPESA-N 302.458 4.517 0 1 DJAF biogenic CCSc1ccc(-c2nccs2)c2c1C(=O)C[C@H](C)C2 26728253 IREBWVNSEHBJRT-SNVBAGLBSA-N 303.452 4.687 0 1 DJAF CNCC[C@@H](Oc1cccc2ccsc12)c1cccc(C)c1 28388885 IOYBKZZZMGYBKH-QGZVFWFLSA-N 311.450 4.939 0 1 DJAF CO[C@H](CCc1ccccc1)CC(=O)CCCc1ccccc1 40937914 VBTOLIDIZCEFLC-OAQYLSRUSA-N 310.437 4.616 0 1 DJAF OC/C=C/c1cc(-c2ccc(F)cc2)c2cc(Cl)ccc2n1 96935458 CRRYLNBLJUUOKY-OWOJBTEDSA-N 313.759 4.700 0 1 DJAF CCCCCc1cc2ccc(CCCCCCN)cc2nc1N 473112696 DDSCANXELLUASR-UHFFFAOYSA-N 313.489 4.611 0 1 DJAF Cc1c(-c2nc3cc4ccccc4cc3[nH]2)oc2c1[C@@H](O)CCC2 586904741 ZAIRHFVRTSOVQL-INIZCTEOSA-N 318.376 4.654 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C[C@H](C)c1ccccc1)CC2=O 587487971 HFYSCWHMNKSONT-GOEBONIOSA-N 324.420 4.872 0 1 DJAF CC[C@H](C)C(=O)OC[C@H]1CC[C@H](C(C)C)c2cc(C)c(O)cc21 2356388373 CGPROJJEVLQAID-NUEKZKHPSA-N 318.457 4.907 0 1 DJAF CC(C)=CCCC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)[C@H](O)C1 2356457947 FHCCVBIVOLVOIX-ZCNNSNEGSA-N 306.490 4.928 0 1 DJAF CC(=CC(=O)O)CCC1=C(C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C 2356781250 IEDIENBCQANOEY-RLLQIKCJSA-N 320.473 4.713 0 1 DJAF Fc1ccc([C@@H]2N[C@@H](c3ccc(F)cc3)c3ccccc32)cc1 27523156 ZUHCFEVGJOWEPN-PMACEKPBSA-N 307.343 4.747 0 1 DJAF CCCc1csc(-n2nc3c(cnc4cc(C)ccc43)c2O)c1 28228558 MCQHAKUZJUTSTP-UHFFFAOYSA-N 323.421 4.602 0 1 DJAF COc1cc(OC)cc(-c2cc3occ(C)c3c(=S)o2)c1 45337281 GLDGJWDMIBQPRB-UHFFFAOYSA-N 302.351 4.748 0 1 DJAF Clc1cccc(Cl)c1O[C@H](c1ccccc1)[C@@H]1CCNC1 95586919 URVPSAOJVKMKND-CZUORRHYSA-N 322.235 4.723 0 1 DJAF CCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)SC 299853203 HJTTUOVBOVOJJU-INIZCTEOSA-N 324.486 4.605 0 1 DJAF CCCCOc1cc2nc(C3CCC3)[nH]c2cc1Br 586885098 WQGNEOGDDKLYON-UHFFFAOYSA-N 323.234 4.772 0 1 DJAF Cc1ccc2c3c(cc([C@@H]4CCCO4)nc13)-c1ccccc1C2=O 587102211 TWQIZRCYEOHOSF-SFHVURJKSA-N 315.372 4.606 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587161252 LQLHESCAIWRIJP-ZJUUUORDSA-N 322.170 4.675 0 1 DJAF CNc1cccc(-c2cccc(-c3nc4ccc(O)cc4[nH]3)c2)c1 587233192 KAUGZKAEEFIGQX-UHFFFAOYSA-N 315.376 4.644 0 1 DJAF CC(=CCO)CC[C@]1(O)[C@H](C)CC[C@@H]2C(C)(C)CCC[C@@]21C 2356490110 XFADQGUJWIMYJI-JYBIWHBTSA-N 308.506 4.699 0 1 DJAF C[C@@]1(C2CCCCC2)O[C@@]2(C3CCCCC3)CC[C@H]1[C@H](N)C2 2356737959 NMPKLEXXSBJBOW-YRPNKDGESA-N 305.506 4.802 0 1 DJAF CCCc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1OC 95564627 YSZRFYNFFKSOBN-UHFFFAOYSA-N 324.399 4.699 0 3 DJAF C/C=C(\C)C(=O)O[C@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@@H]2C1 15220809 DDJITDJHDCLHOK-UMTHRQQUSA-N 316.441 4.617 0 1 DJAF endogenous,in-man CCCCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C 28522171 IKUVSMYNUYLPDT-UHFFFAOYSA-N 324.472 4.946 0 1 DJAF CCCCc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 29128683 FFZGPAHRUNZOGB-UHFFFAOYSA-N 312.457 5.000 0 1 DJAF CCCc1c(C/C=C(\C)C/C=C/C(C)C)oc(=O)c(C)c1O 29130946 RSPHANBIMXMURX-DTCTWCMCSA-N 304.430 4.697 0 1 DJAF CO[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCCC=C12 36289441 BBWNGNWLDMFXAW-QVTYOBMESA-N 302.458 4.533 0 1 DJAF c1ccc2c(CNc3ccc(CN4CCCCC4)cc3)c[nH]c2c1 96914945 VBJOSZDTDPMAPQ-UHFFFAOYSA-N 319.452 4.766 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3cc(F)c(F)cc3[nH]2)cc1 586897953 BAQIWHOAFGGJSQ-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Cc1ccc(CSCCc2nc3cc(F)c(F)cc3[nH]2)cc1 586971206 OULKIGBJZYAQQQ-UHFFFAOYSA-N 318.392 4.625 0 1 DJAF Fc1cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c(F)c1F 587086807 GAVJKXITJCLNOE-UHFFFAOYSA-N 321.689 4.782 0 1 DJAF [C-]#[N+]c1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511349 PBRHMUMGOSLHGE-OAQYLSRUSA-N 317.388 4.997 0 1 DJAF CCc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)o1 587529436 CFUHYSQRUVSBMS-FQEVSTJZSA-N 310.393 4.601 0 1 DJAF CC/C(=C/c1nc2cccc(C(=O)OC)c2[nH]1)c1ccc(C)cc1 587968925 WPBRIVSDCPQXEA-OWBHPGMISA-N 320.392 4.609 0 1 DJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC(=O)[C@H](C)C=CC1 2356561578 AQENECCHXKWCKP-AFYVEPGGSA-N 304.474 4.681 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(CO)CCC[C@]21C 3978241 NFEAIVZJRVEKFD-DFQSSKMNSA-N 302.458 4.518 0 1 DJAF in-vitro C/C=C/[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 26736961 HMWVXXOYSTWBTG-UNKQQHESSA-N 312.453 4.644 0 1 DJAF 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CERVTUAUCFTECC-BZBIEECJSA-N 320.473 4.574 0 1 DJAF O[C@H]1CC[C@@H](c2nc3ccc(Sc4ccccc4)cc3[nH]2)CC1 586896242 KZLTXKIDLXMGDH-OKILXGFUSA-N 324.449 4.733 0 1 DJAF Fc1cc(Cl)cc2nc([C@@H]3Cc4ccccc4S3)[nH]c12 587044079 YRFVRIZSOBBPSO-ZDUSSCGKSA-N 304.777 4.745 0 1 DJAF Cc1c(F)ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c12 587085756 GBDXSPHAHXBDHX-UHFFFAOYSA-N 311.747 4.879 0 1 DJAF Cc1ccc(/C=C\c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1F 587146462 MUKFRNZJXHUHSB-PLNGDYQASA-N 322.170 4.883 0 1 DJAF COc1cc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2cc1Cl 587146879 ZMOTWKPTUBWJHV-WAYWQWQTSA-N 316.763 4.843 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@H](C(C)(C)O)CCC(C)=CCC1 2356393274 FOMDPOSOECRZQZ-QUCCMNQESA-N 306.490 4.928 0 1 DJAF Oc1ccc(-c2oc3cc(O)ccc3c2-c2ccc(O)cc2)cc1 3815445 CFJDFWALJNSBPG-UHFFFAOYSA-N 318.328 4.884 0 1 DJAF Oc1ccc([C@@H]2Oc3ccccc3C[C@@H]2c2ccccc2)cc1 26942889 BWPAIAWRIIERJT-CTNGQTDRSA-N 302.373 4.852 0 1 DJAF Cc1ccc(Oc2cc(C)c(Cl)cc2C)c(CC(=O)O)c1 28767198 FZKVRFGQBSLSRZ-UHFFFAOYSA-N 304.773 4.685 0 1 DJAF O=C(O)c1ccc(NCc2ccc(-c3ccccc3)cc2)cc1 28770644 ZOCLJCAVNUJTFZ-UHFFFAOYSA-N 303.361 4.664 0 1 DJAF C[C@@H](CCCCCCCCCCCCCC(=O)O)C(=O)O 38789189 LCEXLICTPWSGLL-HNNXBMFYSA-N 300.439 4.863 0 1 DJAF O=C1Nc2ccc(Cl)cc2CN1CCc1ccc(Cl)cc1 45369566 WOXNYOAVYDSIJA-UHFFFAOYSA-N 321.207 4.584 0 1 DJAF Oc1ccc(-c2nc3ccccc3nc2Cl)c2ccccc12 73197414 TXUZBIPDNZDZEN-UHFFFAOYSA-N 306.752 4.809 0 1 DJAF Clc1ccc2c(-c3ccccc3)cc(N3CCCCC3)nc2n1 102230893 RWLFANFCRLJQJM-UHFFFAOYSA-N 323.827 4.941 0 1 DJAF Clc1cccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)c1 169692480 KWHQBBJZOUDXGP-UHFFFAOYSA-N 305.768 4.945 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](F)CCC3 587103074 DJCVFMLRCQAQSZ-HNNXBMFYSA-N 303.336 4.793 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](c3ccccc3)C1)O2 587407827 LJLDEQJPFXHBER-IERDGZPVSA-N 321.420 4.639 0 1 DJAF Cc1ccc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1O 587531804 HLLSKQGEMCUYGT-GOSISDBHSA-N 322.404 4.594 0 1 DJAF CC[C@H]1CCCCN1C(=O)c1c(C)[nH]c2c(C)cc(Cl)cc12 587625935 ADFRCTTXTVGMPJ-AWEZNQCLSA-N 318.848 4.843 0 1 DJAF COc1cc(-c2ccccc2C(F)(F)F)nn1CC1CCCC1 587863144 RXYPJFIAIAILGG-UHFFFAOYSA-N 324.346 4.768 0 1 DJAF C/C(=C\c1nc2cc(C(F)(F)F)cnc2[nH]1)C1CCCCC1 587966690 DWKXXTVLVKMVRJ-JXMROGBWSA-N 309.335 4.960 0 1 DJAF C[C@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(C)C[C@H]21 1912170 UEAKXCHESFVOJA-SCVCMEIPSA-N 323.267 4.702 0 1 DJAF CCOC[C@@H](C)n1c(C)c(C(=O)c2ccccc2)c2ccccc21 5139837 ZZHFGUKEUYKLDX-OAHLLOKOSA-N 321.420 4.778 0 1 DJAF CCN1[C@@H](c2ccccc2)[C@H](C)C(=O)[C@@H](C)[C@@H]1c1ccccc1 13468437 SFCJAXKHIYXCGG-XAMWDVODSA-N 307.437 4.646 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](CO)[C@@]2(C)CCc1ccoc1 15156261 MEYXPCCYDYTIFL-UAFMIMERSA-N 302.458 4.983 0 1 DJAF biogenic CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21 27846266 AAIHVZNCFQTVCA-BZUAXINKSA-N 318.457 4.541 0 1 DJAF CNCC[C@H](Oc1cccc2ccsc12)c1cccc(C)c1 28388891 IOYBKZZZMGYBKH-KRWDZBQOSA-N 311.450 4.939 0 1 DJAF c1ccc(NCCc2ccc(CCNc3ccccc3)cc2)cc1 28863072 KYUOJDGFIHKBIW-UHFFFAOYSA-N 316.448 4.996 0 1 DJAF O=C(O)c1ccc2c(c1)CC[C@@H](c1ccc(Cl)cc1Cl)N2 49033006 KXEOBVXUGGDNLD-HNNXBMFYSA-N 322.191 4.791 0 1 DJAF CC/C=C\Cc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586991590 PSGYETRVZWDYDU-ARJAWSKDSA-N 315.372 4.661 0 1 DJAF Cc1nc(-c2c[nH]cc2-c2nc3c(C)ccc(C)c3[nH]2)cs1 587021429 NHILJYJDXAZEFJ-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF Cc1nc(-c2c[nH]cc2-c2nc3ccc(Cl)cc3[nH]2)cs1 587021433 LDFQKVAILRDZEM-UHFFFAOYSA-N 314.801 4.643 0 1 DJAF CCCc1c(-c2ccc3c(c2)OCO3)nc2cccc3c2c1CC3 587215249 DKKFCMABZQYLNZ-UHFFFAOYSA-N 317.388 4.682 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC(C)(C)C)(C1CC1)CC2=O 587478041 APZCLVBDJCNAIY-FQEVSTJZSA-N 316.441 4.895 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccccc1Cl 587871278 RSNIMHASCHTNRL-UHFFFAOYSA-N 316.763 4.731 0 1 DJAF COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccccc3OC[C@@H]21 2356696703 MKIHYOVWIQYBNY-UWJYYQICSA-N 322.404 4.814 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1C(=O)C2 13302227 BGVCOQAMEPLESK-QUCCMNQESA-N 300.442 4.725 0 1 DJAF biogenic CCC[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1 13493488 BSSWNYCCQZRJSB-HXUWFJFHSA-N 320.480 4.927 0 1 DJAF CCOc1cc(-c2ccccc2)cnc1Nc1cccc(C)n1 28528264 USYOKDAUVHERQP-UHFFFAOYSA-N 305.381 4.594 0 1 DJAF C=Cc1cccc2c1N(CCCC)Cc1cc3c(cc1-2)OCO3 28641178 GYFLMAMWMPHENC-UHFFFAOYSA-N 307.393 4.845 0 1 DJAF CCOC(=O)/C(=C/Nc1ccc(C)cc1)c1ccc(Cl)cc1 28714141 XNGZGBKUGIJXJE-SFQUDFHCSA-N 315.800 4.665 0 1 DJAF C[C@H](CCCCCCCCCCCCC(=O)O)CC(=O)O 38789197 RMCPRRDMUKXQID-OAHLLOKOSA-N 300.439 4.863 0 1 DJAF S=C(Nc1ccccc1)OCc1c(Cl)cccc1Cl 40892161 KIMWTGVLXVKZBE-UHFFFAOYSA-N 312.221 4.907 0 1 DJAF CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)cc1 40980496 OJLXPNXGJXIUAY-UHFFFAOYSA-N 315.722 4.871 0 1 DJAF CC1(C)CCC(C)(C)c2cc(C(=O)c3ccccc3)c(O)cc21 43063282 DPXVRKLEVRRTBW-UHFFFAOYSA-N 308.421 4.972 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4cc(F)c(F)cc4[nH]3)c2)cc1 586898940 SSZWUOIOLDIVMK-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(C)ccc(C)c3[nH]2)n1 587081383 ZWJLFZOURAQNFJ-LLVKDONJSA-N 302.809 4.668 0 1 DJAF Nc1ccccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103494 HXQBWNXDZIXGLP-UHFFFAOYSA-N 322.367 4.695 0 1 DJAF COc1ccc(Cl)cc1-c1nc2cccc3c2c(c1C)CC3 587209253 LTDZGNAKHXWHJZ-UHFFFAOYSA-N 309.796 4.971 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1ccccc1F 587629700 YCIDPLUEPKGVRV-UHFFFAOYSA-N 305.711 4.639 0 1 DJAF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356545567 VPTJMFZNOMDWJS-UJXPMJAYSA-N 318.501 4.595 0 1 DJAF CCOC(=O)/C(=C\Nc1ccc(C)cc1)c1ccc(Cl)cc1 101108843 XNGZGBKUGIJXJE-ATVHPVEESA-N 315.800 4.665 0 1 DJAF CC1(C)C=Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1 299860996 KIUJXFHVPMFXEJ-UHFFFAOYSA-N 308.333 4.695 0 1 DJAF COc1cncc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c12 586878809 LQUSYSBHYCSFGL-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF Fc1cc2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2cc1Cl 587959387 DRELSIZHLUPUHP-RYUDHWBXSA-N 300.764 4.702 0 1 DJAF FC(F)(F)Oc1cccc2nc(CC3CCCCCC3)[nH]c12 587961766 WSVSPZXCLCBNNU-UHFFFAOYSA-N 312.335 4.974 0 1 DJAF CCCCC[C@@H]1C=C[C@H](CCCCC[C@@H](CO)C(=O)O)CC1 2356778617 ZMMAUSVHZLRLFG-SQNIBIBYSA-N 310.478 4.793 0 1 DJAF O=c1oc(-c2ccc(Oc3ccccc3)cc2)nc2ccccc12 2462264 JICWCUHDFIPQFL-UHFFFAOYSA-N 315.328 4.647 0 1 DJAF CCO[C@H](c1ccc(Cl)cc1)[C@@H](OC(C)(C)C)n1ccnc1 45358051 HPWALABPTWRDBX-HZPDHXFCSA-N 322.836 4.628 0 1 DJAF COc1cc([C@@H]2C[C@@H]2/C=C/c2ccccc2)cc(OC)c1OC 95583771 RBAGFNBNYRHTDZ-ZMMKQQPBSA-N 310.393 4.529 0 1 DJAF O=C1c2ccccc2-c2cc(-c3ccncc3)nc3cccc1c23 587106033 KMUWJAZOVOUIDB-UHFFFAOYSA-N 308.340 4.508 0 1 DJAF Cc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cn1 587107478 SJLMLUBIVUZXBE-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccc2cc[nH]c2c1 963234342 VFFOQGANHHUMOW-BTYIYWSLSA-N 304.437 4.914 0 1 DJAF CC(C)=CCC[C@@H]1C2=CC[C@H](C)c3c(O)cc(C)c(c32)O[C@H]1O 2356860377 UELXHSTUMJXXBK-PGICJIBASA-N 314.425 4.665 0 1 DJAF Clc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCc1ccccc1 4350540 KKJXCUTZQUGEGJ-SFHVURJKSA-N 310.828 4.989 0 1 DJAF CSc1cccc(NC(=O)Nc2cc3sccc3n2C)c1 6806710 KKBNKRVNQBNGDJ-UHFFFAOYSA-N 317.439 4.606 0 1 DJAF C[C@@H](NCc1coc(-c2ccco2)n1)c1cccc2ccccc12 72101321 ONNLBIUTYUGSNU-CQSZACIVSA-N 318.376 4.939 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 253986275 AURFZBICLPNKBZ-OWDQPKJBSA-N 318.501 4.595 0 1 DJAF Cc1nc(-c2c[nH]cc2-c2nc3ccc(C)c(C)c3[nH]2)cs1 587021028 HYWDNQNISADVQA-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF CC1(C)[C@@H]2Cc3c(nc4cccc5c4c3-c3ccccc3C5=O)[C@H]21 587206548 FHIYGSYCWFWNCW-BEFAXECRSA-N 311.384 4.742 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(C(C)(C)C)c1)O2 587404927 HQCXIUGSFYOCNY-OAQYLSRUSA-N 323.436 4.755 0 1 DJAF COc1ccc2c(c1)[C@@]1(CCCC[C@H]1C(F)F)N(C(C)C)CC2 962085902 BWKJFMDYGQXMHR-LPHOPBHVSA-N 323.427 4.612 0 1 DJAF CO[C]1C=CC(=C2C=C(c3ccc(OC)cc3)C=C(C)O2)C=C1 2356868041 SNDQCEWPIPMTBG-UHFFFAOYSA-N 307.369 4.571 0 1 DJAF CCCCCN(CCc1ccccc1)CCc1cccc(O)c1 1552500 CRDPGPNGVQWYOK-UHFFFAOYSA-N 311.469 4.670 0 1 DJAF c1ccc(COc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)cc1 26727077 TWPPKFWQSABEBZ-TZIWHRDSSA-N 307.437 4.955 0 1 DJAF O=C1C[C@H](c2ccccc2)CC2=Nc3ccc(F)cc3S[C@@H]12 169715475 WBMCFLMVFHLYNV-KZULUSFZSA-N 311.381 4.519 0 1 DJAF CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C(CC)CC)cc1)N2 253695045 XRABBHXHIQAWAC-HUUJSLGLSA-N 313.485 4.793 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc4ncccc4c3[nH]2)c1F 587150340 CMYHSMYOIJNKRP-CHWSQXEVSA-N 321.330 4.660 0 1 DJAF Cc1cc(Cl)cc2c(CC(=O)O)c(-c3cccc(F)c3)[nH]c12 587624144 DZCALHBIJSOETG-UHFFFAOYSA-N 317.747 4.563 0 1 DJAF CCC[C@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813249 NTYQUKJVLARTLQ-BONVTDFDSA-N 314.242 4.528 0 1 DJAF CC/C=C/C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821559 VTDPCPMGYVBORM-OXRXFNFQSA-N 312.226 4.520 0 1 DJAF CCC[C@H]1OC(=O)c2ccccc2[C@@]1(Cl)c1ccc(F)cc1 1857604403 WUQPXPKGCLCVHD-AEFFLSMTSA-N 318.775 4.647 0 1 DJAF CC(=O)Oc1cc(C)cc(O[C@@H]2C[C@@H](C)CC=C2C(C)C)c1 2356283780 BAEUPHPDJDLQKX-ORAYPTAESA-N 302.414 4.680 0 1 DJAF CC(=O)OC=CC(=COC(C)=O)CC[C@H]1C(C)=CCCC1(C)C 2356674895 XTJQNWBGKWKIKL-SFHVURJKSA-N 320.429 4.673 0 1 DJAF C[C@@H]1CC[C@]2(O)[C@@H](CCCC2(C)C)[C@@]1(C)Cc1ccc(O)cc1 2356808536 YXLXSLZZCNDAPX-KYPFXXDHSA-N 316.485 4.928 0 1 DJAF CCCCN(CC)c1cc(C)nc2c(-c3ccccc3)c(C)nn12 1546397 PZYDIRIMVAIEJH-UHFFFAOYSA-N 322.456 4.640 0 1 DJAF Clc1cccc(Cl)c1[C@@H]1SCc2nc3ncccc3n21 5580435 XVUUYRULOQPAAT-AWEZNQCLSA-N 322.220 4.532 0 1 DJAF CC[C@H](NC(=O)Nc1cccc2cnccc12)c1ccccc1 14973702 MDUZRJXYUICAEF-KRWDZBQOSA-N 305.381 4.508 0 1 DJAF in-vivo CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C(CC)CC)cc1)N2 26575738 XRABBHXHIQAWAC-CTAFRAEOSA-N 313.485 4.793 0 1 DJAF CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 27319894 FNXZGMYVVGNQMI-MHTWAQMVSA-N 310.437 4.564 0 1 DJAF CCCC[S@@](=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 28219383 ZVUIQMRZVVHWNH-QHCPKHFHSA-N 324.449 4.651 0 1 DJAF Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1 45298593 XENWCTVUSDJUJB-UHFFFAOYSA-N 317.344 4.767 0 1 DJAF C/C1=C\[C@@H](O)C/C(C)=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 238740119 QIGQVUVPATYGMN-URCZLFEXSA-N 306.490 4.617 0 1 DJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc3ccccc3cc2[nH]1 587195239 HBSCKVYQWKRWKU-AWEZNQCLSA-N 315.420 4.934 0 1 DJAF CC(C)Oc1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2c1 587253987 UIGJDWJEDIPWQZ-UHFFFAOYSA-N 317.392 4.753 0 1 DJAF Cc1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587506377 RTDIOZFCLCNJRG-OAQYLSRUSA-N 324.395 4.894 0 1 DJAF COc1ccc(-c2c(C)[nH]c3c(C(=O)O)cccc23)cc1Cl 587637601 DIZZURUVPCFYOV-UHFFFAOYSA-N 315.756 4.504 0 1 DJAF C[C@H](N)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356411096 HUZKCJXXNQCADJ-UZNMYQBMSA-N 317.517 4.562 0 1 DJAF CCC=CCCCCCCCC=CC=C[C@@H](O)CC(=O)OC 2356426227 ZWGPEBLCZNFDFJ-GOSISDBHSA-N 308.462 4.720 0 1 DJAF Fc1cccc(Oc2ccc3c(-c4ccccc4F)noc3n2)c1 206054759 NEQKWHUAHCBVMV-UHFFFAOYSA-N 324.286 4.960 0 3 DJAF CC(C)=CCc1c(O)ccc2c1O[C@@H](c1ccccc1)CC2=O 5854619 ZBNBGEUTJNZRKT-LJQANCHMSA-N 308.377 4.607 0 1 DJAF biogenic CC(=O)[C@@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 27319888 FNXZGMYVVGNQMI-NCYKPQTJSA-N 310.437 4.564 0 1 DJAF COc1ccc(-c2nc3c4ccccc4ccc3n2C)cc1C 27654048 WKRZBFPZOQOGCX-UHFFFAOYSA-N 302.377 4.711 0 1 DJAF NC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1 43154434 AUOZLNRXVPELRP-ABAIWWIYSA-N 306.236 4.646 0 1 DJAF COc1ccc(COc2ccc3c(c2)C(C)=CC(C)(C)N3)cc1 45245302 MSFPLGJJFPFQAD-UHFFFAOYSA-N 309.409 4.882 0 1 DJAF O[C@]1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)ccc(Cl)c21 64573550 XXNGJSGAPJBRTC-GFCCVEGCSA-N 324.129 4.561 0 1 DJAF Fc1ccccc1Oc1cncc(NC2CCCCCC2)n1 82068574 VETLSSJYVKTJOA-UHFFFAOYSA-N 301.365 4.543 0 1 DJAF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CCO 82123420 NSRKLZRKJJQJLD-TUKTXDRWSA-N 322.489 4.649 0 1 DJAF CCc1ccc2[nH]c(-c3nn([C@H](C)CC)cc3Cl)nc2c1 587079274 IGXATWFCQPPDMK-SNVBAGLBSA-N 302.809 4.613 0 1 DJAF Clc1ccc2c(c1)OCCc1c-2nc2cccc3c2c1CC3 587209791 XRBMVDXLKGDMFL-UHFFFAOYSA-N 307.780 4.589 0 1 DJAF COc1ncccc1-c1nc(-c2cccc(Cl)c2)cs1 587920054 CBCSLPHNUAPEPA-UHFFFAOYSA-N 302.786 4.534 0 1 DJAF COc1ccc(-c2c(Cl)ncn2-c2ccc(Cl)cc2)cc1 1772611590 HUFVBBPOFLXCOJ-UHFFFAOYSA-N 319.191 4.855 0 1 DJAF Cc1noc(C)c1-c1ccc2c(Nc3ccc(F)cc3)n[nH]c2c1 1857547803 MDDCVXMDFHHIKD-UHFFFAOYSA-N 322.343 4.717 0 1 DJAF c1ccc(-c2cc([C@H]3COC4(CCCCC4)O3)n(C3CC3)n2)cc1 1857567778 RCSPCUHTXCIYTJ-LJQANCHMSA-N 324.424 4.633 0 1 DJAF CC1=CC(C)(C)Nc2cc(F)c3c(c21)[C@@H](O)c1cc(F)ccc1-3 26658526 MEHLHXPCWYKMSK-SFHVURJKSA-N 313.347 4.634 0 1 DJAF c1ccc([C@@H]2C[C@@H](N(C3CC3)C3CC3)Cc3ccccc32)cc1 26824463 DNPCTTJNHXANCI-UNMCSNQZSA-N 303.449 4.760 0 1 DJAF O[C@]1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)c(Cl)ccc21 118718599 VAQQPYHQQCGPMC-GFCCVEGCSA-N 324.129 4.561 0 1 DJAF Cc1cc2nc(-c3ncccc3C(F)(F)F)[nH]c2cc1Cl 587109607 ZVUVLJHVXMYZSS-UHFFFAOYSA-N 311.694 4.606 0 1 DJAF CC(C)=CCC/C(C)=C\c1nc2cc3c(cc2[nH]1)OCCCO3 587967776 MMPVLRJKEZUANR-UVTDQMKNSA-N 312.413 4.874 0 1 DJAF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@H](C)CCC[C@@H]1C2 2356468607 JRLAQPPIOLHSLM-XNWVLMOPSA-N 304.430 4.827 0 1 DJAF C[C@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21 13738226 ICCKEQYPLWYEKK-INIZCTEOSA-N 301.433 4.954 0 1 DJAF Oc1cc(Nc2ccc(N3CCCCC3)cc2)cc2cccnc12 64675928 YYEUSTZAMWSREH-UHFFFAOYSA-N 319.408 4.674 0 1 DJAF CNC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1 66157083 NDCNHLIWHOBKGK-LRDDRELGSA-N 320.263 4.907 0 1 DJAF Cc1ccccc1-c1nc(CNC23CC4CC(CC(C4)C2)C3)co1 72181828 WCINNOHVXQKQQM-UHFFFAOYSA-N 322.452 4.708 0 1 DJAF Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl 95581655 KRDUMXYLMIWMMP-UHFFFAOYSA-N 312.800 4.994 0 1 DJAF in-vitro Cc1cccc([C@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 103271711 QUZUHAATFXSDLK-CLAROIROSA-N 321.464 4.726 0 1 DJAF Cc1ccc([C@H](C)[C@H](O)c2nc3cc4ccccc4cc3[nH]2)cc1 586894024 XNBVJMFGVLTSOV-XOBRGWDASA-N 316.404 4.862 0 1 DJAF c1ccc2cc3[nH]c(C[C@H]4OCCc5ccsc54)nc3cc2c1 587034008 BHZAVDZYWOTPKV-QGZVFWFLSA-N 320.417 4.634 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](C(C)C)CC1)O2 587402839 AIYSDMSTEPSYTI-KUHUBIRLSA-N 301.430 4.518 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cc1ccc(C(C)C)cc1)O2 587403752 QJDJHNIKOPCWKC-OAQYLSRUSA-N 323.436 4.667 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc3ccccc3[nH]1)CC2=O 587488073 XWSLEBAGCZPDPF-IBGZPJMESA-N 321.376 4.533 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1C[C@H]3CC[C@@H]1C3)CC2=O 587491739 YUTVVPRYMUHJBQ-MAOAEMCLSA-N 314.425 4.505 0 1 DJAF CSc1ccc(-c2csc([C@@H](C)Cn3cccn3)n2)cc1 587924902 MPDCHEJADIYOPH-LBPRGKRZSA-N 315.467 4.532 0 1 DJAF Cc1cc2c(cc1F)[C@H](c1cc(Cl)cc(Cl)c1)NCC2 962144363 JYPKUYVNIPGZSV-INIZCTEOSA-N 310.199 4.676 0 1 DJAF CN(C)CCCNc1ccc(-c2ccc(Cl)cc2Cl)o1 1772582603 WTSNYNHXRVYNOH-UHFFFAOYSA-N 313.228 4.617 0 1 DJAF CCCCCC(C)(C)OC(=O)NC(C(F)(F)F)C(F)(F)F 3188911 GWNUUZWLEZPDTO-UHFFFAOYSA-N 323.277 4.565 0 1 DJAF biogenic CC[C@]1(c2ccccc2)Cc2ccccc2-n2cccc2C1=O 13675368 PBHVZXGYFPOEMG-OAQYLSRUSA-N 301.389 4.564 0 1 DJAF CC(=O)[C@@H](Cc1ccccc1)Nc1nc2ccc(C(C)C)cc2o1 28010834 DVGTZHCSRAKTIT-GOSISDBHSA-N 322.408 4.563 0 1 DJAF CCc1ccc([C@H]2NCc3cccc(Cl)c3-n3cccc32)cc1 28460827 YHZAOBUFHLCHBB-LJQANCHMSA-N 322.839 4.886 0 1 DJAF Clc1cccc(Nc2n[nH]c3ccc(Br)cc23)c1 138041777 MVICOBWRRZQMNQ-UHFFFAOYSA-N 322.593 4.722 0 1 DJAF Oc1c(-c2ccccc2)cccc1-c1nc2c(Cl)ccnc2[nH]1 586896502 MZFLYUSUHCSDMG-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF C[C@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)C[C@H]1C 587206270 BVPVWQVWSZIQHT-QWHCGFSZSA-N 313.400 4.817 0 1 DJAF CCC[C@@]1(Cc2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587534819 ZEBLRGPFESNUDJ-OAQYLSRUSA-N 324.420 4.905 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccnc(Cl)c2[nH]1 587950896 DYVLTZQRSOYPHA-GVXVVHGQSA-N 307.825 4.658 0 1 DJAF COc1ccccc1[C@H]1C(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@@H]21 653801252 GLVZRAWMKIKVNS-XXLATIFVSA-N 310.437 4.750 0 1 DJAF CC1=CCC[C@@](C)(O)[C@@H]2C=C(C(C)C)[C@H](CC(C)=CCC1)O2 1857558885 YMMVBEODHQISIY-SLFFLAALSA-N 304.474 4.944 0 1 DJAF CC=Cc1cc(OC)c2oc(-c3ccc(O)cc3)c(C=O)c2c1 2356458501 OEZDZBQNBLOWOW-UHFFFAOYSA-N 308.333 4.660 0 1 DJAF CC1=CCC[C@@H]2[C@@]1(C)C[C@H]1OC(=O)[C@@]2(CCc2ccoc2)[C@@H]1C 2356469752 ZPVBIJINMBNDCY-NQAGYIRISA-N 314.425 4.526 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356523157 IYXKFHZDYXAAFO-XAMWDVODSA-N 322.489 4.791 0 1 DJAF CC(C)=CCc1cc(O)cc(CC=C(C)C)c1C=CC(=O)O 2356589049 QNSRZGLDNYHDKG-UHFFFAOYSA-N 300.398 4.507 0 1 DJAF COc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1 13492967 KSMRAMWQJUGFSL-UHFFFAOYSA-N 321.424 4.756 0 1 DJAF Fc1ccc(O[C@@H](c2ccc(Cl)cc2)C2CCNCC2)cc1 13530930 RHNJZLARQGOLRU-SFHVURJKSA-N 319.807 4.599 0 1 DJAF Oc1c(Cc2cccc(Br)c2)ccc2ccccc12 27203273 RNGXOBFQRFCVKV-UHFFFAOYSA-N 313.194 4.899 0 1 DJAF Cn1ccc2c(-c3cc(O)cc(Nc4cccnc4)c3)cccc21 34603759 AYWFGGABPGLKCE-UHFFFAOYSA-N 315.376 4.690 0 1 DJAF CC(C)=CCc1ccc2c(c1)[C@@H]1Oc3cc(O)ccc3[C@H]1CO2 95486077 XZLSYZVFSUOLCA-XLIONFOSSA-N 308.377 4.511 0 1 DJAF biogenic,in-vitro Oc1ccc(C2(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1 586896316 PKRIFOLHHAGLFZ-UHFFFAOYSA-N 319.191 4.655 0 1 DJAF Cc1c(-c2nc3c(C(C)(C)C)cccc3[nH]2)oc2c1[C@@H](O)CCC2 586905272 ITHMHUVNFNPJML-AWEZNQCLSA-N 324.424 4.799 0 1 DJAF FC(F)(F)Oc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587210279 MPDZQFIVHVCOGC-UHFFFAOYSA-N 315.294 4.899 0 1 DJAF Cc1ccc(-c2csc(-c3ccc4c(c3)OCO4)n2)cc1C 587920106 FLKKVUMRYXAIGD-UHFFFAOYSA-N 309.390 4.823 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@@H]2CCc3ccccc32)N1 962955733 MXVIZMJKJWNGGB-FQELHTAISA-N 316.448 4.863 0 1 DJAF FC(F)(F)Oc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587025106 GRPJZIREBYHZJK-DAFODLJHSA-N 310.300 4.693 0 1 DJAF Fc1cc2[nH]c(/C=C/c3ccsc3)nc2cc1Br 587026368 UMMRQHGDWLTKOH-OWOJBTEDSA-N 323.190 4.696 0 1 DJAF Clc1cccc(Cl)c1[C@H]1C[C@@H]1c1nc2cnccc2[nH]1 587051857 UOJHZKYXFRVXLG-IUCAKERBSA-N 304.180 4.536 0 1 DJAF CCCCCC=CC=CC=C[C@@H]1OC(=O)CCCC=CC[C@@H]1O 2356391553 RZTWPOHZVRQFRZ-OALUTQOASA-N 318.457 4.638 0 1 DJAF Cc1ccccc1-c1c[nH]c([C@@H](O)c2ccc(C(C)(C)C)cc2)n1 61897280 ZOWSEVMKSXKFFQ-IBGZPJMESA-N 320.436 4.764 0 3 DJAF O=C(c1ccc(OC(F)(F)F)cc1)c1coc2ccccc12 379195432 WYQSIRTWHVAKGF-UHFFFAOYSA-N 306.239 4.562 0 1 DJAF CSc1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1 586896210 LRZAKEGHGFEVON-UHFFFAOYSA-N 312.438 4.556 0 1 DJAF Brc1ccsc1-c1cc2c3c(cccc3n1)CC2 587217767 ZGUHGXFKNNITQT-UHFFFAOYSA-N 316.223 4.824 0 1 DJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccccc1C(F)(F)F 587637723 OPBIUUIFUUPWSY-UHFFFAOYSA-N 319.282 4.860 0 1 DJAF Oc1cc(F)c(-c2ccc3c(Cl)c(O)ccc3c2)c(F)c1 13645050 LIGCNYLVJJWYIY-UHFFFAOYSA-N 306.695 4.850 0 1 DJAF CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1 13740501 BSOSBERUZDSHLQ-UHFFFAOYSA-N 303.405 4.985 0 1 DJAF COC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c1-c1ccccc1 38229649 UCTPKZGEKUZXAZ-UHFFFAOYSA-N 319.282 4.640 0 1 DJAF CC1(C)CC[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12 40374428 XUVGLDLMWDJMST-GQUPQBGVSA-N 314.469 4.635 0 1 DJAF C[C@]1(c2ccccc2)CCN(c2ccc(Cl)cc2)C(=O)O1 72116761 ZOQDAVOCQCXTKU-QGZVFWFLSA-N 301.773 4.602 0 1 DJAF COc1ccc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@@H]2N3C)cc1 101065879 ZCJYSKHDYKCJTO-FKVLARQCSA-N 321.464 4.738 0 1 DJAF C=C1CCC=C(C)CC=C2[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O 299806587 AOGLMAUPEFEKHF-UXHICEINSA-N 300.442 4.810 0 1 DJAF CCC(C)(C)c1ccc(-c2nc3cc(OC)c(OC)cc3[nH]2)cc1 586881459 MEQJLQUUICROLX-UHFFFAOYSA-N 324.424 4.935 0 1 DJAF COc1cc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2cc1F 587034653 WWDJYVABNKFZSF-VIFPVBQESA-N 316.401 4.564 0 1 DJAF Fc1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2c1F 587074609 YEZZPPSZSBTFJZ-UHFFFAOYSA-N 318.754 4.965 0 1 DJAF Cc1cccc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c12 587172121 WFQCQLDDGUGLJX-LBPRGKRZSA-N 300.402 4.906 0 1 DJAF COc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 587934865 HGRUEXZIIDPPHK-UHFFFAOYSA-N 300.361 4.906 0 1 DJAF C/C(=C/c1nc2cc(C(F)(F)F)ncc2[nH]1)C1CCCCC1 587966076 ABZXEMXAPJIVSB-YFHOEESVSA-N 309.335 4.960 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4ccc(O)c(C)c4[C@@H]3CC[C@]12C 2356790927 GEQWKABZOZMNRS-ZIKOTGLESA-N 312.453 4.762 0 1 DJAF CCN(CC)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 1676793 AZTDPOADIFXROW-KRWDZBQOSA-N 302.849 4.599 0 1 DJAF Cc1cc2ccccc2n1-c1ccc(C(=O)N2CCCCC2)s1 6914150 CYRWIWSEXBOMTK-UHFFFAOYSA-N 324.449 4.627 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)O2 15194887 GCTKCJZLGLQMMV-SXLOBPIMSA-N 316.441 4.785 0 1 DJAF biogenic C[S@](=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 26185419 UIHLRZBEUBLOBS-OAQYLSRUSA-N 316.422 4.959 0 1 DJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 29212002 ZZDXRSKJVYHRCE-UZWFVJOISA-N 300.442 4.667 0 1 DJAF Cc1cc(/C=C/c2ccccc2Br)cc(C)c1O 29553788 MCMMZYHBLBVLFX-BQYQJAHWSA-N 303.199 4.942 0 1 DJAF C[C@@H]1CCc2sc(-c3nc4c(cnc5ccccc54)[nH]3)cc2C1 587032859 BYHWIQBBMAJKGZ-LLVKDONJSA-N 319.433 4.964 0 1 DJAF Cc1cc(F)c2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2c1 587175666 XLDGYKKMYVUUHJ-UHFFFAOYSA-N 317.726 4.951 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)CC(C)(C)C1 587487010 YFFHZBXFJRUIQE-XCLFUZPHSA-N 316.441 4.895 0 1 DJAF c1ccc(-c2cccc(Cc3nc4cc5cn[nH]c5cc4[nH]3)c2)cc1 587962779 YMYJJHMFFYDQCF-UHFFFAOYSA-N 324.387 4.697 0 1 DJAF C1=Cc2cc([C@@H]3c4ccsc4CCN3Cc3ccco3)ccc21 962703399 BMFKKKJVDOBGEZ-HXUWFJFHSA-N 319.429 4.973 0 1 DJAF c1ccc(CCCCN2CCCc3[nH]c4ccccc4c3C2)cc1 1857591194 AJXZVFHDPHWEIV-UHFFFAOYSA-N 318.464 4.939 0 1 DJAF CC(C)C=Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 2356560332 WAXPHYQLGHQVGD-UHFFFAOYSA-N 310.349 4.886 0 1 DJAF O=C1Nc2ccccc2Cn2c1cc1oc(-c3ccccc3)cc12 1642400 WYKGAGTUIWIKDI-UHFFFAOYSA-N 314.344 4.515 0 1 DJAF O=C(O)c1cc2cc(Cl)ccc2n1Cc1ccccc1Cl 13588852 RSATUWQHBCSZIM-UHFFFAOYSA-N 320.175 4.695 0 1 DJAF Nc1ccccc1Nc1ccc2c(c1)C(=O)Cc1ccccc1O2 49089822 BQYOKPOKEYHOQE-UHFFFAOYSA-N 316.360 4.544 0 1 DJAF CCOc1ccccc1-c1nc(CN(C)C2CCCCC2)co1 72185656 HDXHWCDHPPHBAB-UHFFFAOYSA-N 314.429 4.505 0 1 DJAF Fc1ccc(Oc2cncc(NCCC3=CCCCC3)n2)cc1 82068495 YJLQFGUUEZCKHI-UHFFFAOYSA-N 313.376 4.710 0 1 DJAF CCN(CC)CC[C@@H](C)Cc1cc(Cl)c2cccnc2c1O 95598370 YVTILXWESGQCOC-CYBMUJFWSA-N 320.864 4.504 0 1 DJAF O=C(O)CCCCCCC[C@@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12 257776087 ZKKJRZDMLYQUNK-KRDCIEBSSA-N 302.458 4.586 0 1 DJAF in-vitro Cc1ccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2c1 587076262 SWOSOVJUKJFPQX-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF Cc1cc(C)c2[nH]c(C[C@H](N)c3cccc4ccccc34)nc2c1 587259267 ZRXDRYFNEWMFLJ-SFHVURJKSA-N 315.420 4.575 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C)CC(C)(C)C1 587487006 YFFHZBXFJRUIQE-RNODOKPDSA-N 316.441 4.895 0 1 DJAF c1ccc2c(c1)nc(-c1ccc(N3CCCC3)cc1)c1cccn12 653905264 WFFAXTJDCPVGTD-UHFFFAOYSA-N 313.404 4.755 0 1 DJAF CC[C@H](C)C[C@@]1(CC)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962625084 MEBMKDALRUUBQA-MDOVXXIYSA-N 319.489 4.622 0 1 DJAF CC(C)(C)C[C@]1(C2CC2)c2c(F)cccc2C[C@H]2CCCN21 963095105 CHIDZKPLORQWDE-UZLBHIALSA-N 301.449 4.888 0 1 DJAF c1ccc(CNc2ncnc3oc(-c4ccccc4)cc23)cc1 1772597800 OAYPHBWWZGQZHS-UHFFFAOYSA-N 301.349 4.502 0 1 DJAF CCCCC=CCCCCC[C@@H](O)[C@H](N)Cc1ccccc1 2356790301 FKPYLTODMCREPA-WOJBJXKFSA-N 303.490 4.614 0 1 DJAF Fc1ccc(-c2noc3nc(Oc4ccccc4F)ccc23)cc1 206054667 JKYQNYNAFRZCBZ-UHFFFAOYSA-N 324.286 4.960 0 3 DJAF COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 6482602 KTNJDRXZRDQUKW-UHFFFAOYSA-N 317.797 4.759 0 1 DJAF Cc1ccc([C@H]2NCc3c(Cl)cccc3-n3cccc32)cc1 28460963 XGAYMTQFXNTYHK-LJQANCHMSA-N 308.812 4.632 0 1 DJAF O=C(O)[C@H](Oc1ccccc1)c1ccc(Oc2ccccc2)cc1 39242739 FFHUEHHBRQTONH-LJQANCHMSA-N 320.344 4.684 0 1 DJAF C/C=C/[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 58504805 DWUONMBGEYIMER-AKOJZUFQSA-N 312.453 4.556 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(OC)cc2[nH]1 587952797 XJVORVRTRDOSBD-JDFRZJQESA-N 302.418 4.618 0 1 DJAF CC(C)=CCC/C(C)=C/c1nc2cncc(Br)c2[nH]1 587967531 KWUBZPFXJVTLIN-YRNVUSSQSA-N 320.234 4.870 0 1 DJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2C1(C)CCCCCC1 963635312 LUVVNQJXZXVRLC-IFXJQAMLSA-N 317.473 4.640 0 1 DJAF Cc1ccc(OCCCc2c(C)n[nH]c2C)c(C(C)(C)C)c1 2484829 RTCUDANKQKMARU-UHFFFAOYSA-N 300.446 4.644 0 1 DJAF CC(C)[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12 13801920 LUTMDLOYQQVPTF-FSSWDIPSSA-N 305.465 4.873 0 1 DJAF CC(C)=C[C@@H]1Oc2c(O)c(C(C)C)cc3ccc(C)c(c23)[C@@H]1O 14690326 ACUFRNMZLVESRV-HNAYVOBHSA-N 312.409 4.738 0 1 DJAF biogenic CCN(CC)CCC[C@@H](C)N[C@@H]1CC=Nc2cc(Cl)ccc21 28822351 ODKGOJZCLRLZMS-RHSMWYFYSA-N 321.896 4.587 0 1 DJAF COc1ccccc1Nc1ncnc2sc3ccccc3c12 49808563 UNNWQBQTHCSFLP-UHFFFAOYSA-N 307.378 4.597 0 1 DJAF O=C1Nc2ccccc2[C@]1(c1ccc(O)cc1)C1CCCCCC1 64528181 NJCOISOJXZOEBA-OAQYLSRUSA-N 321.420 4.601 0 1 DJAF CC(C)=CC(=O)O[C@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C 95918621 MFDMMMJTMZRMFM-GZRFBZBPSA-N 314.425 4.537 0 1 DJAF biogenic,in-vitro Cc1ccc([C@H](C)[C@H](O)c2nc3cc(Cl)c(F)cc3[nH]2)cc1 586894015 XKPPXQANGZLPNZ-QFYYESIMSA-N 318.779 4.501 0 1 DJAF Cc1cc(Cc2nc3cccc(C)c3[nH]2)ccc1Br 586977509 QDKRNFSBBZFMLT-UHFFFAOYSA-N 315.214 4.533 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587162352 WFDXMWDZDKIWGZ-STQMWFEESA-N 320.289 4.992 0 1 DJAF CCCCc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587405093 JHWLKLPNBNTCEF-NRFANRHFSA-N 323.436 4.800 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CC=CCC2)N1 587824461 WXDDSWHKCSUKPH-UVWXRNBGSA-N 324.237 4.520 0 1 DJAF CC[C@H](C)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587955359 IBYTWLILEHCKBU-LURJTMIESA-N 321.140 4.858 0 1 DJAF O=C(O)c1ccc(N2Cc3cccc4c(Cl)ccc(c34)C2)cc1 621476345 BTSAAXQHFXQVOO-UHFFFAOYSA-N 323.779 4.712 0 1 DJAF CN(C)CC/C=C1\c2ccccc2CNc2cc(Cl)ccc21 1343 YXZWPKTWLHVLEY-CAOOACKPSA-N 312.844 4.649 0 1 DJAF in-man CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21 13560901 SPMRKSIEUHZTAA-GUYCJALGSA-N 322.235 4.798 0 1 DJAF CCN(C)CCc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 26642342 SDFKSBYLKADGSF-UHFFFAOYSA-N 312.844 4.983 0 1 DJAF COc1ccc(/C=C/C(=O)n2ccc3cc(Cl)ccc32)cc1 72114525 ULRMOMZFLXSGOV-RUDMXATFSA-N 311.768 4.657 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]ncc3C[C@]21C 95576560 ZTJLUUBYUUWSGE-LAUBAEHRSA-N 324.468 4.593 0 1 DJAF CCCCCCNC(=O)Oc1ccc(O)c(-c2ccccc2)c1 95595597 IWSJDQYGDCULBY-UHFFFAOYSA-N 313.397 4.728 0 1 DJAF c1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c2c1CCCC2 586892182 VBBWEUWXSVRBJC-JUBNYVGKSA-N 306.453 4.910 0 1 DJAF Oc1ccc2scc(-c3nc4cc(Cl)c(F)cc4[nH]3)c2c1 587032657 LZGPJOKECZSWFM-UHFFFAOYSA-N 318.760 4.943 0 1 DJAF Nc1c(Cl)cc(-c2cc3c4c(cccc4n2)CC3)cc1Cl 587209841 ZYWOXNHCVJCIJQ-UHFFFAOYSA-N 315.203 4.889 0 1 DJAF CCCCN(CCCC)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 1857650224 QDHYRUHBGNLWLY-SQGPQFPESA-N 323.521 4.647 0 1 DJAF Clc1ccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)cc1 1857744100 OVGUWAHRNXVUST-UHFFFAOYSA-N 310.744 4.615 0 1 DJAF CCc1cc2cc(C(=O)CCc3ccccc3)ccc2nc1C 13613081 OJHPETTZSBWESU-UHFFFAOYSA-N 303.405 4.921 0 1 DJAF COc1ccccc1Nc1ccc2c(-c3ccccc3)n[nH]c2c1 28528680 ZOKHEOBWAYOYGR-UHFFFAOYSA-N 315.376 4.982 0 1 DJAF CN(C(=O)C1(c2ccccc2)CCCC1)c1cccc(Cl)c1 49047954 BLJYQJJKANHBMM-UHFFFAOYSA-N 313.828 4.815 0 1 DJAF CC[C@H](c1ccc(O)c(OC)c1)c1cccc(C(C)C)c1O 72120149 UXIFHVIQBKXZQU-CQSZACIVSA-N 300.398 4.772 0 1 DJAF C[C@H](CCO)CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCC[C@@]2(C)C(=O)O 238769221 PHBNWBMJJWMICH-RHVZCBDQSA-N 322.489 4.649 0 1 DJAF O=C(c1cccc(C(F)(F)F)c1F)c1coc2ccccc12 404273304 JZFBPKBDTOTPLE-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF Oc1cccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587047936 BYIQTGDBYQXGRC-DTWKUNHWSA-N 319.191 4.846 0 1 DJAF Cc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1Cl 587161268 LUZKSEUSMJXBMB-QWHCGFSZSA-N 300.764 4.935 0 1 DJAF C[C@H]1Cc2nc3cccc4c3c(c2C[C@H]1C)-c1ccccc1C4=O 587206264 BVPVWQVWSZIQHT-OLZOCXBDSA-N 313.400 4.817 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)cccc1C)CC2=O 587482681 PFRIEPVLIFKHCL-GOSISDBHSA-N 310.393 4.668 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)c(C)c1)CC2=O 587489116 MCTRBFJWDSXXRD-NRFANRHFSA-N 324.420 4.842 0 1 DJAF C[C@@]1(Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587524634 PKUGYILIJZGCTL-OAQYLSRUSA-N 306.405 4.532 0 1 DJAF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2[C@H](O)CC(C)=CCC1 2356381021 YICFMSBOTKNMPW-HLNWXESRSA-N 306.490 4.617 0 1 DJAF Cn1ccc2c(N3CCCCCCC3)cc3c(c21)[C@H]1CC[C@H]3O1 102863335 PWAJIQFOEXCAEU-QZTJIDSGSA-N 310.441 4.855 0 3 DJAF CC(C)(C)N1CC(N2c3ccccc3Sc3ccccc32)C1 38173920 LCSSYMDTSDFSCR-UHFFFAOYSA-N 310.466 4.772 0 1 DJAF CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)O[C@@H](C)C2 45365853 XDXXFKBJGQZICX-IFXJQAMLSA-N 319.448 4.542 0 1 DJAF CCCCCCc1nc2ccc(F)cc2c(OC(C)=O)c1C 103290312 BOYNGYGDMFOJJB-UHFFFAOYSA-N 303.377 4.730 0 1 DJAF C1=C[C@@H]2CC[C@@H]1[C@H](N1CCCCC1)[C@H]2c1c[nH]c2ccccc12 195344059 RBUWJVDSTORLDM-NBJYBMASSA-N 306.453 4.702 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@H]2C1 257403504 DDJITDJHDCLHOK-NQPKHPBASA-N 316.441 4.617 0 1 DJAF endogenous,in-man CC1(C)[C@@H]2CC[C@@]3(NCCc4cccc(-c5ccccc5)c43)[C@H]21 962665253 HCQBBINLUQDPLU-UZKOGDIHSA-N 303.449 4.761 0 1 DJAF CC[C@H](C)C(=O)OC[C@@H]1CC[C@@H](C(C)C)c2cc(C)c(O)cc21 2356388370 CGPROJJEVLQAID-BPUTZDHNSA-N 318.457 4.907 0 1 DJAF CCCC=CCCC=CC=C[C@@H]1CCC[C@@H](CCCCO)N1 2356401112 SWJAJYNVBOUDCL-WOJBJXKFSA-N 305.506 4.909 0 1 DJAF c1ccc(CNc2ncnc3ccc(-c4ccoc4)cc23)cc1 4265263 HHJAGJADZCVNKD-UHFFFAOYSA-N 301.349 4.502 0 1 DJAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)C[C@H]1c1ccc(Cl)c(Cl)c1 28644454 FAWYJKWTZBQTRU-XDYICZGBSA-N 313.224 4.686 0 1 DJAF C(=C\c1[nH]ccc2c3ccccc3nc1-2)\c1ccc2c(c1)OCO2 102630712 BYBZVBAVDNNAQO-ALCCZGGFSA-N 314.344 4.567 0 1 DJAF Cc1ccc2c3c(cc([C@@H](C)N=O)nc13)-c1ccccc1C2=O 586997684 VWLGFGCVHBWHJS-LLVKDONJSA-N 302.333 4.582 0 1 DJAF Cc1ccc2nc([C@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2n1 587112912 IGCFUIXWZQAIRW-SNVBAGLBSA-N 319.330 4.631 0 1 DJAF COc1cc2c(cc1Cl)Cc1c-2nc2cccc3c2c1CC3 587209579 RWGQLXPWTDANSI-UHFFFAOYSA-N 307.780 4.567 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C3CC3)C1)CC2=O 587478333 FPSCHEHDWUQSCJ-XOBRGWDASA-N 314.425 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1C1CC1)CC2=O 587481614 MZVDPMGMZFRULJ-HXUWFJFHSA-N 322.404 4.929 0 1 DJAF CCC/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820712 QGGREOGJKORRIS-IXALROIGSA-N 312.226 4.520 0 1 DJAF C[C@]1(c2cc3ccccc3o2)c2c(F)cccc2C[C@H]2CCCN21 963117363 ZAOSFHOWGKMZDO-IERDGZPVSA-N 321.395 4.856 0 1 DJAF CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)OC(C)(C)C 27847145 OESNKAWPQYJURI-UHFFFAOYSA-N 319.445 4.604 0 1 DJAF CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)[nH]c(=O)c(C)c1O 29130948 ZDOKCEVQABSUAF-HVUCGZAQSA-N 317.473 4.823 0 1 DJAF CO[C@H](CC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)C 29307296 COLVNRBPYVVHCL-ZDETXHOQSA-N 310.478 4.918 0 1 DJAF CC/C=C\C/C=C\C/C=C\C/C=C\C[C@]1(OC)C=CC(=O)O1 40865979 BFLDYOKWEGYFDC-ADKCHZJRSA-N 302.414 4.637 0 1 DJAF COc1cccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)c1 40897982 RPLYQBNGIVQYAD-ICSRJNTNSA-N 317.388 4.656 0 1 DJAF CC1CCC(Nc2ncnc3ccc(-c4cncs4)cc23)CC1 299850974 DMFWZMBVUGWLCQ-UHFFFAOYSA-N 324.453 4.744 0 1 DJAF Oc1ccccc1C1(c2nc3cc4ccccc4cc3[nH]2)CC1 586897007 PEDGUEUIANXFMY-UHFFFAOYSA-N 300.361 4.502 0 1 DJAF COc1ccc(-c2nc3cc(C)cc(C)c3[nH]2)c(C(F)(F)F)c1 587096781 BIFCTXCADOZJQL-UHFFFAOYSA-N 320.314 4.874 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3C[C@@H]1C3(C)C)CC2=O 587480432 KGYJRCPBZOEQJM-LCIZUOBNSA-N 314.425 4.505 0 1 DJAF C[C@]1([C@H]2C[C@H]3C=C[C@H]2CC3)CC(=O)c2ccc3c(c2O1)CCCC3 587524213 LIKRURLSDNGSDK-WAXYGOQGSA-N 322.448 4.892 0 1 DJAF COc1cccc([C@H](C)Cc2nc3ccc(C(C)(C)C)nc3[nH]2)c1 587930528 JKPHCWWSWPMDGL-CYBMUJFWSA-N 323.440 4.610 0 1 DJAF CCCN1[C@H](c2c(C)cc(O)cc2C)c2ccccc2C[C@H]1C 963233506 UNBOKQFRUWGEDN-IERDGZPVSA-N 309.453 4.755 0 1 DJAF CC(=CCO)CC[C@@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@]12C 2356431131 DGJJIXQYRHCGFI-FUHIMQAGSA-N 320.473 4.569 0 1 DJAF CC(C)=C[C@H]1C=C(C)[C@@H](C)[C@H](C)[C@H]1COC(=O)c1ccco1 4008360 ACKMFAJLWKKSKH-LTIDMASMSA-N 302.414 4.867 0 1 DJAF CN(C)C(=N)CCCCCCCCCCCCC(=N)N(C)C 28865434 ROKXSXPBPMKOLT-UHFFFAOYSA-N 310.530 4.745 0 1 DJAF COc1ccc2cc(C[C@H](C)NCc3ccccc3)ccc2c1 40847538 KYXRSMFSOLANEF-INIZCTEOSA-N 305.421 4.569 0 1 DJAF in-vivo C[C@H](CCO)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C 85994198 BYXSLLVXSSNAPB-TXJVSEOTSA-N 308.506 4.556 0 1 DJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169700104 YLFZBCQOSPMSCC-UHFFFAOYSA-N 320.367 4.698 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc(Cl)cnc2[nH]1 587061889 KSIAMRVHMQLIDU-LBPRGKRZSA-N 322.195 4.795 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(CCc1ccccc1)CC2=O 587489170 NDCDCILCRWIJHT-NRFANRHFSA-N 324.420 4.701 0 1 DJAF Cc1cc(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)o1 587534013 UQKVMIMPIOTQLT-FQEVSTJZSA-N 310.393 4.656 0 1 DJAF CCCC/C=C\c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587965807 PLADJNYJIACGRT-FLIBITNWSA-N 304.393 4.997 0 1 DJAF CC1=CCC[C@](C)(O)[C@H]2C[C@@H](CCC(C)=CCC1)[C@H](C)C(=O)O2 2356479700 AAZGRQTWBUHIFO-XFKSJGNHSA-N 320.473 4.552 0 1 DJAF C[C@H](c1ccc(C=O)cc1)[C@H]1CC[C@H](Cc2cccc(O)c2)C1 2356773431 ZBYDMQGSEAHIOB-ZTNFWEORSA-N 308.421 4.967 0 1 DJAF O=C1O[S@@]2(OCc3cccc4cccc2c34)c2ccccc21 1655180 WWAVPNZWXYWIJG-UHFFFAOYSA-N 308.358 4.593 0 1 DJAF Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3Cc1ccc(C)c(C)c1 26675207 DTCPBMNVODXPJH-HXUWFJFHSA-N 304.437 4.523 0 1 DJAF O=C1c2ccccc2OC[C@@H]1c1ccc(Oc2ccccc2)cc1 84619302 GREDYFUGHQHSQQ-LJQANCHMSA-N 316.356 4.838 0 1 DJAF CC[C@H](O)/C=C/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)O 85588976 LRWYBGFSVUBWMO-NQZHIPPKSA-N 318.457 4.964 0 1 DJAF endogenous,in-man CCn1c2ccccc2c2cc(-c3nc4cc[nH]cc-4n3)ccc21 100954602 HDFSZUPJASNKSI-UHFFFAOYSA-N 312.376 4.704 0 1 DJAF Oc1c2c(nn1-c1ccc(Cl)cc1)-c1ccccc1SC2 100987170 KMOLGFYQDNXZRH-UHFFFAOYSA-N 314.797 4.504 0 1 DJAF Cc1c(-c2ccccn2)nc2cccc3c2c1-c1ccccc1C3=O 587105703 FIDMUJPEOCZTKP-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1c1ccccc1)O2 587408931 RIHOARIGHHJAAT-UTKZUKDTSA-N 321.420 4.639 0 1 DJAF Cc1cccc(NC(=O)c2c(C)[nH]c3ccc(F)c(Cl)c23)c1 587631898 ZQBIMHMMMOEQHA-UHFFFAOYSA-N 316.763 4.830 0 1 DJAF CC(C)(C)C[C@@]1(C2CC2)c2c(F)cccc2C[C@@H]2CCCN21 963095099 CHIDZKPLORQWDE-OXJNMPFZSA-N 301.449 4.888 0 1 DJAF CCCCCC=C[C@H](O)C=CCCCCCCCC(=O)OC 2356545508 UGELGICNLMQZDX-SFHVURJKSA-N 310.478 4.944 0 1 DJAF CC(C)c1ccc2c(c1O)C[C@H](O)[C@H]1C(C)(C)CCC[C@@]21C 2356638963 YZNPGPYMYZNIQX-QRFRQXIXSA-N 302.458 4.517 0 1 DJAF Cc1ccc(C[C@]2(C)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1 61926447 VEIZTYHGCMDPCK-KRWDZBQOSA-N 320.219 4.754 0 3 DJAF c1ccc([C@H](Oc2cccc3ccccc23)C2CCNCC2)cc1 13531047 KPDJDJHGSVDTMY-QFIPXVFZSA-N 317.432 4.960 0 1 DJAF CC(C)(C)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1 26644861 COYUUWRCFYSLOZ-UHFFFAOYSA-N 304.397 4.580 0 1 DJAF Clc1cccc([C@H]2SC3(CCNCC3)c3ccccc32)c1 27877360 AYAUHNULSPAXRV-QGZVFWFLSA-N 315.869 4.755 0 1 DJAF COc1ccc2cc1Oc1ccc(cc1)CCCC[C@H](O)CC2 38286818 ZXPVKUBEBYQWHR-KRWDZBQOSA-N 312.409 4.507 0 1 DJAF Clc1ccc(Nc2c(-c3ccccc3)nc3cnccn23)cc1 66079488 DHSPDEVOVCMOIB-UHFFFAOYSA-N 320.783 4.793 0 1 DJAF CCOc1ccc(-c2cc(N[C@H](C)c3ccccc3)ncn2)cc1 82160558 NKRVHSFWUSKEIG-OAHLLOKOSA-N 319.408 4.715 0 1 DJAF CC(=O)c1ccc2nc(CSc3ccc(C)cc3C)[nH]c2c1 586964993 QBHKHEBKFGONLK-UHFFFAOYSA-N 310.422 4.675 0 1 DJAF COc1ccc(-c2nc3cc(C)c(Cl)cc3[nH]2)c(OC)c1C 587787666 NQQISMXAHIYJGL-UHFFFAOYSA-N 316.788 4.517 0 1 DJAF Cc1cc2c(cc1F)[C@@H](c1cc(Cl)cc(Cl)c1)NCC2 962144364 JYPKUYVNIPGZSV-MRXNPFEDSA-N 310.199 4.676 0 1 DJAF CC(C)c1ccc(O)c2c1CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 2356457814 AATAEFKOGVRLNH-DBVUQKKJSA-N 316.441 4.611 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 2356738771 ZDGKOLMZPXXBIZ-JXXFODFXSA-N 318.457 4.775 0 1 DJAF Cc1ccc(F)cc1-c1nc(NCC2CC2)nc2ccsc12 61925598 XFTXRGJGNWUBIE-UHFFFAOYSA-N 313.401 4.628 0 3 DJAF O=Cc1ccc(-c2ccc(-c3cc(CO)cs3)s2)s1 9882 AQVQVNYCRHLHNK-UHFFFAOYSA-N 306.433 4.510 0 1 DJAF Cc1ccc([C@@H](c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 5892424 JEVPGEQVOZXWRA-NRFANRHFSA-N 313.404 4.824 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 13302190 WENIWZBFJBCNNG-OXJNMPFZSA-N 300.442 4.725 0 1 DJAF biogenic,in-vitro Oc1ccc(CC2CCN(CCCCc3ccccc3)CC2)cc1 13805781 JFPRBAFRQBBZPY-UHFFFAOYSA-N 323.480 4.670 0 1 DJAF CCCCC/C=C\C/C=C\CCOC(=O)CCCCC(=O)O 27076796 IJOWOOJWNFSENC-HZJYTTRNSA-N 310.434 4.648 0 1 DJAF CC1(C)CC[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]12 29487552 XUVGLDLMWDJMST-XLIFZOOWSA-N 314.469 4.635 0 1 DJAF CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12 38691032 WPJGFQOEGTUKTE-UHFFFAOYSA-N 313.788 4.622 0 1 DJAF in-vivo C/C1=C/CC[C@](C)(O)[C@H]2C[C@@H]2[C@@](C)(C/C=C/C(C)(C)O)CC1 136673837 IHSCKGWZAXSIOS-NARYBFAESA-N 306.490 4.617 0 1 DJAF Fc1cc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2cc1Cl 586884540 QSBNORLAYRYZPW-NOTQWWDFSA-N 304.796 4.823 0 1 DJAF COc1cc2nc([C@@H](C)SCc3ccccc3)[nH]c2cc1F 586963903 RUOTWTWGICLKRX-LLVKDONJSA-N 316.401 4.705 0 1 DJAF CC[C@H](Oc1ccccc1Cl)c1nc2cncc(Cl)c2[nH]1 587061189 CCOJEXNAXKSTLG-LBPRGKRZSA-N 322.195 4.795 0 1 DJAF COc1cc(Cl)ccc1-c1nc2cc(Cl)cc(F)c2[nH]1 587067026 YMPPVBYKKCCVRR-UHFFFAOYSA-N 311.143 4.684 0 1 DJAF Cc1c(-c2nc3ccc(F)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587165906 GDJRZFMKOWFROP-UHFFFAOYSA-N 323.346 4.822 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)cc(C)c1Cl)O2 587374032 FTVRGRLJFINCOW-INIZCTEOSA-N 315.800 4.554 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](C(C)(C)c1ccccc1)CC2=O 587489129 MNNILTFXHSVIFQ-LJQANCHMSA-N 324.420 4.656 0 1 DJAF Cc1cc(C)cc(C[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587520613 AAYXZBSXSWVJMO-GOSISDBHSA-N 320.432 4.759 0 1 DJAF C[C@H](C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587632349 AKYLPXWWLANHLA-VIFPVBQESA-N 317.747 4.816 0 1 DJAF COc1ccc(C2(c3nc4ccccc4[nH]3)CC3(CCC3)C2)cc1 587936776 ZJMVUHAQWOGULQ-UHFFFAOYSA-N 318.420 4.822 0 1 DJAF COc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 13796323 ZYQXVDBRPIHOGV-UHFFFAOYSA-N 320.458 4.514 0 1 DJAF c1ccc(CCCOCCCN2CC[C@@H]3CCCC[C@@H]3C2)cc1 40861217 GORIVPRCNIUNIA-LEWJYISDSA-N 315.501 4.538 0 1 DJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C(C(=O)O)C(=O)O 45374203 CBNRDDMJINZBJO-YFVJMOTDSA-N 306.402 4.501 0 1 DJAF CC(C)Cc1ccc([C@H](C)C(=O)C2SCCCS2)cc1 64499244 MMUMATXYXOEJGR-ZDUSSCGKSA-N 308.512 4.754 0 1 DJAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)[C@@H]2C[C@@H]2C2=C1C(=O)OC2 103565652 GWENPRUHSSRYLN-NRKLIOEPSA-N 302.458 4.905 0 1 DJAF biogenic,in-vitro CCCCC/C=C/C=C/[C@H](O)CCCCCCCC(=O)OC 114369640 WRXGTVUDZZBNPN-UGZMQUNVSA-N 310.478 4.944 0 1 DJAF C[C@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCc1ccoc1 238744456 UGSBWJKLOVIZMZ-OBZTVWKBSA-N 314.425 4.852 0 1 DJAF Cc1oc2ccc(O)cc2c1-c1cc2c3c(cccc3n1)CC2 587215202 CZOHDKXJCQXTGP-UHFFFAOYSA-N 301.345 4.761 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](CC(C)C)c1ccccc1)O2 587405899 OCBFBFDZVGUHKX-JXFKEZNVSA-N 323.436 4.741 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccncc3)c(C(=O)OC)c2c1 587644083 MLZAWPJWSYKWOL-GFCCVEGCSA-N 308.381 4.530 0 1 DJAF Cc1ccccc1[C@@H]1SC2(CCN(C)CC2)c2ccccc21 27883646 ZTUOPXKIHGZRHC-IBGZPJMESA-N 309.478 4.752 0 1 DJAF CCOC(=O)c1ccc(NCCCc2cccc(Cl)c2)cc1 29206733 OINFEJUPCQSOHE-UHFFFAOYSA-N 317.816 4.561 0 1 DJAF Cc1cc2c(s1)CN(C)C[C@@H]2c1cccc(C(F)(F)F)c1 38157534 OFPDSQNLOCJZMB-CQSZACIVSA-N 311.372 4.653 0 1 DJAF CC(C)c1cccc(NCc2cncn2Cc2ccccc2)c1 40424178 JKFRLPCPCOIRLY-UHFFFAOYSA-N 305.425 4.667 0 1 DJAF O=C1CC(=O)CC(c2ccc(Oc3ccc(Cl)cc3)cc2)C1 102924640 VCGNUMSNJBOPAA-UHFFFAOYSA-N 314.768 4.538 0 1 DJAF Cn1c2cnc1OCCCCCCCCCOc1ccccc1-2 103245652 YVXCOBYXMMGCJH-UHFFFAOYSA-N 314.429 4.589 0 1 DJAF OC1=C2C(=Nc3ccccc3N[C@@H]2c2cccc(O)c2)CCC1 103873486 VUNQHNRQILTRND-LJQANCHMSA-N 306.365 4.628 0 1 DJAF Cc1cc(F)c2nc(-c3ccc(-c4nccs4)s3)[nH]c2c1 587023852 QMHOPRFHZISVBD-UHFFFAOYSA-N 315.398 4.862 0 1 DJAF Cc1ccc2c3c(cc(-c4ccc[nH]4)nc13)-c1ccccc1C2=O 587096442 JUEMRKIKYCRTAF-UHFFFAOYSA-N 310.356 4.750 0 1 DJAF Cc1ccc(/C=C/c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1F 587146802 XFRPLFFDABVDGA-JXMROGBWSA-N 309.388 4.873 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1CC)CC2=O 587486016 WOULGRVFOGCBTB-LJQANCHMSA-N 310.393 4.614 0 1 DJAF Clc1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2n1 587959275 PUDPYYLMZNXQSB-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF O=C(O)c1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587967846 JYYXEPCAEZJYSZ-PKNBQFBNSA-N 314.344 4.585 0 1 DJAF CCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 5512097 WXYWMSOSIIBMMM-UHFFFAOYSA-N 317.473 4.704 0 1 DJAF Cc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1 6523124 LXFQYMRGGBXRFR-UHFFFAOYSA-N 324.401 4.613 0 1 DJAF C[C@@H]1CC[C@]2(C)C(CO)=CCC[C@H]2[C@@]1(C)CCc1ccoc1 15156295 YQRXYOHAFOQXMN-XFWGSAIBSA-N 302.458 4.983 0 1 DJAF biogenic O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1 28124558 GXQAETSBOHYOSV-UHFFFAOYSA-N 322.408 4.989 0 1 DJAF CCc1ccc([C@@H]2NCc3c(C)cccc3-n3cccc32)cc1 28462831 UCQGOBAMPQEPOQ-NRFANRHFSA-N 302.421 4.541 0 1 DJAF CCCCCCOc1ccc(C(=O)CCN(C)C)cc1SC 42921421 AUIGTMRTVIJXIS-UHFFFAOYSA-N 323.502 4.502 0 1 DJAF COC[C@@]1(O)C2(CCCC2)[C@@H]2CC[C@@]1(C)[C@@]2(C)C1CCCCC1 85545651 XMUPDNDAPQJFTD-JKBKZWBZSA-N 320.517 4.941 0 1 DJAF biogenic,in-vitro COCCCCCCCCCCCOc1ccc(C(=O)O)cc1 169344810 ZGRZYNXYPYLPON-UHFFFAOYSA-N 322.445 4.921 0 1 DJAF C(=C/c1ccccc1)\CN1[C@H]2CC[C@H]1c1c([nH]c3ccccc13)C2 195291995 IAERDBQBVRZFGA-UYVLIOPYSA-N 314.432 4.943 0 1 DJAF Fc1ccc([C@@H]2OCCc3c2[nH]c2ccccc32)cc1Cl 209390411 IVHNQGZPWYMIRE-KRWDZBQOSA-N 301.748 4.623 0 1 DJAF C[C@H]1CC=C2[C@@H](CCC[C@]2(C)C(=O)O)[C@]1(C)CC[C@@H](C)CCO 238749376 PHBNWBMJJWMICH-YMBUTIGBSA-N 322.489 4.649 0 1 DJAF Fc1cc2[nH]c(/C=C/c3ccsc3)nc2cc1C(F)(F)F 587025703 NARRBILFIONAKN-OWOJBTEDSA-N 312.291 4.953 0 1 DJAF Cc1ccc(OC(F)F)c(-c2cc3c4c(cccc4n2)CC3)c1 587210113 FSFHIVRZMWHJFD-UHFFFAOYSA-N 311.331 4.910 0 1 DJAF CC(C)CC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820673 PYMMDCZFMVTGRL-GXFFZTMASA-N 314.242 4.600 0 1 DJAF CC(C)(C)c1ccc2[nH]c(C(=O)CCc3ccccc3)nc2c1 587953296 HMSMRJAJYPOMPU-UHFFFAOYSA-N 306.409 4.676 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C 1857611747 ZQTJQOPWOKKYDC-WFWJNZLESA-N 314.469 4.579 0 1 DJAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cc(F)cc1[C@@H]3O 26662414 TVLDOKOBXPYHMO-GOSISDBHSA-N 313.347 4.634 0 1 DJAF CSC(Cn1ccnc1)(SC)c1ccc2ccccc2c1 27855271 JYFKZKNXEKFISW-UHFFFAOYSA-N 314.479 4.615 0 1 DJAF Cc1ccc(O)c([C@@H](CCN2C[C@H]3C[C@@]3(C)C2)c2ccccc2)c1 28474056 YXRQVWQZHREQJU-DXIQSLLYSA-N 321.464 4.564 0 1 DJAF Cc1cc(C(=O)CCCCCO)ccc1-c1ccc(F)cc1F 58592780 HNKSTMLLNDTLOV-UHFFFAOYSA-N 318.363 4.676 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C 238738185 PKQHNSVYCSSAAW-UROSTWFSSA-N 320.473 4.574 0 1 DJAF CC(C)Oc1ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2c1 587196298 SEYCQSMVOUSKCJ-CQSZACIVSA-N 323.440 4.568 0 1 DJAF FCCCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587210139 GOBXJAZUMBRKRL-UHFFFAOYSA-N 307.368 4.739 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](CC(C)C)c1ccccc1)O2 587405901 OCBFBFDZVGUHKX-OXJNMPFZSA-N 323.436 4.741 0 1 DJAF Cc1ccc(-c2csc(COC(=O)C(C)(C)C)n2)cc1C 587921122 SYAMXMBYMQITDT-UHFFFAOYSA-N 303.427 4.516 0 1 DJAF CCC=CCC=CCC[C@H](O)CCCCCCCC(=O)OC 2356586344 VTRDODAJNTXJSD-SFHVURJKSA-N 310.478 4.944 0 1 DJAF COC1=CC(=O)O[C@H](/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1 5757426 KWMXSAMVKSULMY-CQXRVQDGSA-N 316.441 4.861 0 1 DJAF COc1c(C(C)C)ccc2c1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 13302182 JSUPHJSYWDZOIC-BBTUJRGHSA-N 316.485 4.820 0 1 DJAF biogenic CC(C)c1cc(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 13480918 LMFYRQDVRPKEPM-MGPUTAFESA-N 316.441 4.892 0 1 DJAF biogenic Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCCCC[C@@H]32)cc1 14972401 IXTYIAPVUSDHLB-UWVAXJGDSA-N 310.393 4.895 0 1 DJAF Cc1nccc2c3ccc(O)cc3n(CCCc3ccccc3)c12 49803254 ZVOSDQGCCUGOLR-UHFFFAOYSA-N 316.404 4.836 0 1 DJAF C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O 85842208 KGKQMWYCRSQMPF-STMVDQILSA-N 322.489 4.791 0 1 DJAF CCC(=O)C(CCCCCCc1ccc(OC)cc1)C(=O)CC 138203088 OVYZGHPMXYUIAX-UHFFFAOYSA-N 318.457 4.763 0 1 DJAF O=C(c1cccc(Cl)c1)[C@H](c1ccccc1)c1ccccn1 169333171 ZXUYWTHBPYNLPR-GOSISDBHSA-N 307.780 4.750 0 1 DJAF Cc1cc(Cl)cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586887021 RSKPDMBTQQFGCL-HNAYVOBHSA-N 308.812 4.896 0 1 DJAF CC(C)Oc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586889217 LWOSUSYGBKRLIS-DYESRHJHSA-N 318.420 4.722 0 1 DJAF COc1cc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2cc1Cl 587168946 OMPMYAZDBUMGEO-SECBINFHSA-N 320.751 4.504 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)C[C@H]1C 587482322 NJZPVQKXQXLYRS-CWTRNNRKSA-N 302.414 4.505 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(OC)cc2[nH]1 587952798 XJVORVRTRDOSBD-MRRJBJDNSA-N 302.418 4.618 0 1 DJAF C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@](C)(O)C[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2356305132 AUJYFVLNTWWEIM-GIGHMZKYSA-N 320.517 4.531 0 1 DJAF CC(C)=CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C 2356590381 LVKPPQBBMOFZSD-YVTWGWGSSA-N 316.441 4.617 0 1 DJAF CC[C@H](C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2 2356694175 WZARJDNCMPIIMI-STQMWFEESA-N 318.413 4.530 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(OC=O)CCC[C@]21C 14614510 LHNCQXBBPDDBCQ-AQNXPRMDSA-N 300.442 4.746 0 1 DJAF CC(C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H](CCO)C[C@@H]3CC[C@]12C 27519965 FCJFBYQAMNQGPO-KLTZCBCKSA-N 308.506 4.795 0 1 DJAF NCCCCN1c2ccccc2Sc2ccc(Cl)cc21 38246415 PSOJKCKFYUVKFE-UHFFFAOYSA-N 304.846 4.682 0 1 DJAF CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)OC 38420360 MTOOOXVLHAITCG-HPJCGODVSA-N 308.462 4.720 0 1 DJAF in-vitro COc1ccccc1CN1c2ccc(O)cc2C(C)=CC1(C)C 66156648 SPNBPOUUHLJEKJ-UHFFFAOYSA-N 309.409 4.603 0 1 DJAF FC(F)(F)c1cc(Cl)c2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1 587967034 KQOLGRZAYNAVSI-QXFUBDJGSA-N 312.722 4.915 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1C1(CCOC)CCC1 963239037 IVSFDUBLJWQDNA-LPHOPBHVSA-N 301.474 4.591 0 1 DJAF O=C(OCc1ccccc1)N1CCC[C@H]2C[C@H]1c1ccccc12 103043928 VPBKVQPABQCABK-LPHOPBHVSA-N 307.393 4.648 0 3 DJAF CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cn1C 1638643 GVKIAERLQJXJRW-UHFFFAOYSA-N 305.377 4.536 0 1 DJAF Cc1ccc(NC(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1 13728387 ZRVVRLAPDXVKKO-UHFFFAOYSA-N 318.420 4.588 0 1 DJAF CC(C)CCCCN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1 13833050 NXCXMHMUINBTPC-XLIONFOSSA-N 303.490 4.818 0 1 DJAF Clc1ccc(Nc2nccs2)cc1OCc1nccs1 28567982 YLVYXUWNNHOVBA-UHFFFAOYSA-N 323.830 4.576 0 1 DJAF C[C@H](CCCCCCCCCCC(=O)O)CCCC(=O)O 38789208 HBCNXZPHAHVHRK-OAHLLOKOSA-N 300.439 4.863 0 1 DJAF Cc1cc(C)c2[nH]c(-c3ncsc3-c3ccccc3)nc2c1 587028343 SIANQUKFJOVRPR-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF Cc1ccc2c3c(cc(COC(C)C)nc13)-c1ccccc1C2=O 587096522 LCQGUWAVROMNKL-UHFFFAOYSA-N 317.388 4.680 0 1 DJAF CC(C)[C@@]12C[C@@H]1[C@@H](C)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2 587531309 YDZWOTRSDPLHGD-FPNURHQBSA-N 324.464 4.972 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 968210 AURFZBICLPNKBZ-JTVSZNOMSA-N 318.501 4.595 0 3 DJAF Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C 13557577 SOHWQOITYAGDRG-UHFFFAOYSA-N 313.397 4.697 0 1 DJAF CCc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)N2 29554387 IATOKWWGQWPHNF-UHFFFAOYSA-N 313.400 4.536 0 1 DJAF CC(=O)O[C@@H](/C=C/C=C/c1ccccc1)CCc1ccccc1 40865911 IFPVSLKWXUNEOH-AWTGXBSFSA-N 306.405 4.821 0 1 DJAF CC[C@H](NCc1coc(-c2ccccc2C)n1)c1ccccc1 72184835 YKDYQEZJPUAFJU-IBGZPJMESA-N 306.409 4.891 0 1 DJAF COc1cccc([C@H]2Nc3ccccc3N=C3CCCC(O)=C32)c1 103922079 CTKNGCZMAASCAJ-HXUWFJFHSA-N 320.392 4.931 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H](C(=O)O)CC[C@H]21 140111906 YFIPORYTRCKHQY-VQEGESQYSA-N 322.489 4.889 0 1 DJAF Fc1cc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2cc1Cl 586884541 QSBNORLAYRYZPW-YBIKONCISA-N 304.796 4.823 0 1 DJAF O=C1C[C@@](c2ccccc2)(C2CC2)Oc2c1ccc1c2CCCC1 587523967 JMHVUXLEBCYBAL-JOCHJYFZSA-N 318.416 4.836 0 1 DJAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ncccc3C(=O)O)c2c1 587644481 XBUTWLWIGWJIBG-LLVKDONJSA-N 308.381 4.750 0 1 DJAF CCCCNC(=O)c1cc([C@H](C)CCC=C(C)C)sc1N 1772576396 RYNWGKYBWZKJGP-CYBMUJFWSA-N 308.491 4.710 0 1 DJAF Cc1cc2nc3n(c2cc1C)[C@@H](c1c(F)cccc1F)SC3 1643593 HCPAEUVAOSHABF-QGZVFWFLSA-N 316.376 4.725 0 1 DJAF CC(=O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)OC(C)=O 4031233 XHETYBHZFONUCC-ZAWLATJESA-N 308.462 4.530 0 1 DJAF CN1CCCC[C@H]1CC1(c2cccs2)SCCCS1 13554197 PIQAHPVTHFYANL-ZDUSSCGKSA-N 313.557 4.645 0 1 DJAF CCCC(=O)c1cnc2c(O)cccc2c1Nc1ccccc1C 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CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2CC[C@@]1(CC)C2 587477596 DPCUDSSPKKDILZ-QTJFZDIUSA-N 314.425 4.649 0 1 DJAF C[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587501113 FRTKFKDJFOMWEW-HXUWFJFHSA-N 310.368 4.585 0 1 DJAF CC[C@]1(c2cccc(C)c2)c2cc(OC)ccc2CCN1C(C)C 962094820 XSEFVRFBGJRTLV-QFIPXVFZSA-N 323.480 4.924 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1c(C)cc(O)cc1C 963233514 UNBOKQFRUWGEDN-KKSFZXQISA-N 309.453 4.755 0 1 DJAF Cc1cc(F)c(-c2cncn2-c2ccc(Cl)cc2)c(F)c1 1772597348 FRLBQOCUGYFMBH-UHFFFAOYSA-N 304.727 4.779 0 1 DJAF Cc1ccc(-c2nc3c(Nc4cccc(F)c4)nccc3[nH]2)cc1 74386807 FRODENXHFILQPI-UHFFFAOYSA-N 318.355 4.816 0 3 DJAF C[C@@H](Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O 595989 QBATUWSZPKIFEO-SNVBAGLBSA-N 310.459 4.552 0 1 DJAF Cc1ccccc1-c1cc(-c2c[nH]nc2-c2ccccn2)ccn1 13684386 ZLZDRRVJPQWELA-UHFFFAOYSA-N 312.376 4.509 0 1 DJAF c1ccc(Nc2nnc(-c3nsc4ccccc34)s2)cc1 29334320 GKPAGRJEDPNUGT-UHFFFAOYSA-N 310.407 4.558 0 1 DJAF Clc1ccc(C[C@@H](Cc2ccccc2)n2ccnc2)s1 40404043 OZSAQRPUZCLBDH-CQSZACIVSA-N 302.830 4.625 0 1 DJAF C[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1 40940215 YQRXYOHAFOQXMN-XCLNPWKQSA-N 302.458 4.983 0 1 DJAF CCO[C@@H](c1ccc(Cl)cc1)[C@H](OC(C)(C)C)n1ccnc1 45358046 HPWALABPTWRDBX-HOTGVXAUSA-N 322.836 4.628 0 1 DJAF Cc1ccccc1[C@@H](OC1C[C@H]2CC[C@H](C1)N2C)c1ccccc1 100834285 ZYPPUARTBAUFPJ-KNKQGSTJSA-N 321.464 4.726 0 1 DJAF Cc1cccc(CC(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1 103273507 VLBOGWMFDRADQA-UHFFFAOYSA-N 316.404 4.547 0 1 DJAF OC1=C2C(=Nc3ccccc3N[C@H]2c2cccc(O)c2)CCC1 103873489 VUNQHNRQILTRND-IBGZPJMESA-N 306.365 4.628 0 1 DJAF Cc1cc2nc([C@@H]3SCCc4sccc43)[nH]c2cc1C 587037711 XKBIBBIYXWAMBL-OAHLLOKOSA-N 300.452 4.620 0 1 DJAF CC(C)Oc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1 587059457 QSVUEGKBAIGGQL-UHFFFAOYSA-N 314.816 4.789 0 1 DJAF CCc1ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2c1 587085775 GZZOHGBDVBTSCV-UHFFFAOYSA-N 307.784 4.994 0 1 DJAF Cc1ccc(/C=C\c2nc3ccc(OC(C)C)cc3[nH]2)cc1F 587146178 CIUPUBZKLYVNCJ-TWGQIWQCSA-N 310.372 4.968 0 1 DJAF C/C(=C\c1nc2cncc(Br)c2[nH]1)C1CCCCC1 587967145 HWZSXAJXBSGMPF-JXMROGBWSA-N 320.234 4.704 0 1 DJAF O=C1c2ccccc2-c2c1c(-c1ccccc1)nc1cccnc21 653722845 JHIFKDNYHHBJAM-UHFFFAOYSA-N 308.340 4.508 0 1 DJAF COC[C@]1(O)C2(CCCC2)[C@H]2CC[C@@]1(C)[C@]2(C)C1CCCCC1 2356354277 XMUPDNDAPQJFTD-CTAFRAEOSA-N 320.517 4.941 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](Cc3ccoc3)CCC[C@@H]12 2356673803 VKIGFTLNTKUXNT-PSBWJHGTSA-N 304.430 4.608 0 1 DJAF c1ccc(CN2CCC3(CCCCc4ccccc43)CC2)cc1 1493280 XZCHMODGNZASPX-UHFFFAOYSA-N 305.465 4.947 0 1 DJAF C[C@H]1CN(CCC2CCCC2)CC[C@@]1(C)c1cccc(O)c1 13833036 VWHNFQOMHVZTOD-OXJNMPFZSA-N 301.474 4.572 0 1 DJAF Cc1sc(N)c(C(=O)c2ccc3c(c2)Cc2ccccc2-3)c1C 27882971 YIJLDMUWYXXOFU-UHFFFAOYSA-N 319.429 4.749 0 1 DJAF Cc1cccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c12 34004351 VIZCBYUHVQUFPM-UHFFFAOYSA-N 303.340 4.511 0 1 DJAF COc1cc([C@H]2C[C@H]2/C=C/c2ccccc2)cc(OC)c1OC 40406297 RBAGFNBNYRHTDZ-AMMZPXFLSA-N 310.393 4.529 0 1 DJAF CCO[C@@H](c1ccccc1)[C@@H](SC(C)(C)C)n1ccnc1 45365347 BIKWZCDSFLMJNE-JKSUJKDBSA-N 304.459 4.691 0 1 DJAF COc1ccc(C(=O)Oc2cccc3oc(C4CC4)cc23)cc1 96922088 VXHSUSBZFFUQTB-UHFFFAOYSA-N 308.333 4.538 0 1 DJAF CC(C)/C=C/c1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 238777609 WAXPHYQLGHQVGD-ZZXKWVIFSA-N 310.349 4.886 0 1 DJAF CCCCC/C=C\C/C=C/CCCCCC[C@@H](O)C(=O)OC 238786309 CIOUQKGNHMSZRR-RIJFFXQLSA-N 310.478 4.944 0 1 DJAF Fc1cc2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc2cc1Cl 586889292 MDTOQLCZNJLZHB-SGTLLEGYSA-N 312.775 4.727 0 1 DJAF CC(=O)c1ccc2nc([C@@H](C)SCc3ccccc3)[nH]c2c1 586963364 LRKNWRWXYGUMSH-CYBMUJFWSA-N 310.422 4.760 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(F)c(F)c(F)c3[nH]2)c1F 587152821 RKPHJFSMGNYKOV-SFYZADRCSA-N 324.252 4.530 0 1 DJAF COc1cccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c12 587236996 JTBYHWUKWHBBGH-UHFFFAOYSA-N 321.424 4.761 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1CC)CC2=O 587486014 WOULGRVFOGCBTB-IBGZPJMESA-N 310.393 4.614 0 1 DJAF CCC(C)(C)c1ccc(OCCCN2CCC[C@@H](C)C2)cc1 1857612777 NMHISCWMQDLSTP-QGZVFWFLSA-N 303.490 4.875 0 1 DJAF CC(=O)[C@@H]1CC=C2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356511358 HFSFNBGQQQIBMQ-DGWDJNBYSA-N 316.485 4.515 0 1 DJAF c1cc(CN2CCCCC2)ccc1COc1ccc2c(c1)CCC2 13517670 MHSIZIHUXPEARE-UHFFFAOYSA-N 321.464 4.740 0 1 DJAF CCc1ccc(-c2nc3ccccc3n2Cc2ccccc2)nc1 27850216 OVQDDVKLPNUQOW-UHFFFAOYSA-N 313.404 4.709 0 1 DJAF NC[C@@H](Cc1ccccc1)c1ccc(Oc2ccccc2)cc1 28654160 BWAPUZYRWOPZPW-LJQANCHMSA-N 303.405 4.764 0 1 DJAF c1ccc(CCCNc2cc3c(cn2)[nH]c2ccccc23)cc1 66098492 NRAUYLICMXGQSG-UHFFFAOYSA-N 301.393 4.761 0 1 DJAF CC1=CC(=O)O[C@]12C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]1(C)O2 166995953 CTPHXROEAVZGOH-DJLVLGKWSA-N 318.457 4.607 0 1 DJAF CC(C)=CC(=O)O[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@H]2C1 238760168 BVIHDSCHPSUFGJ-QCBUCWTNSA-N 316.441 4.617 0 1 DJAF CCNc1cc(-c2nc(-c3ccc(Cl)cc3)cs2)ccn1 299824609 CMUQXFFWYNXWLO-UHFFFAOYSA-N 315.829 4.957 0 1 DJAF CCc1cc(OCc2nc3cc(C)c(F)cc3[nH]2)ccc1Cl 587052929 UKSNLVCUWCVXPK-UHFFFAOYSA-N 318.779 4.805 0 1 DJAF 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322.452 4.873 0 1 DJAF CC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 36289215 FCLHZVTXXAVKHH-KICUZLOKSA-N 314.469 4.724 0 1 DJAF Cc1nc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)sc1C 45394204 QPBIRKGIGFUATD-AWEZNQCLSA-N 322.861 4.792 0 1 DJAF CCCCc1ccc(-c2nc(CN[C@@H](C)CCC)co2)cc1 72183962 NJIOXHWJLCULQQ-HNNXBMFYSA-N 300.446 4.962 0 1 DJAF O=C(O)CCCCCCC[C@H]1C[C@H]2[C@@H]1[C@H]1[C@H]2[C@H]2[C@H]3CC[C@H]3[C@H]21 231930437 ZKKJRZDMLYQUNK-RCYACASMSA-N 302.458 4.586 0 1 DJAF Cc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1Cl 586885716 NNKQTEHYRJGDPS-IFXJQAMLSA-N 308.812 4.896 0 1 DJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cccc(F)c2[nH]1 587013053 YOENGALPTCVYPQ-UHFFFAOYSA-N 323.396 4.725 0 1 DJAF Cc1c(F)cc(-c2nc3cccc(Br)c3[nH]2)cc1F 587132643 GYGKDBAPJCLOHV-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)cc(CC)c1)CC2=O 587478629 GVLAJMOHVWQMLC-FQEVSTJZSA-N 324.420 4.922 0 1 DJAF CC(=O)c1c(-c2cc(Cl)ccc2O)[nH]c2cc(F)ccc12 587633186 UFESVQHYPWORBE-UHFFFAOYSA-N 303.720 4.536 0 1 DJAF COc1cccc(-c2cc(O)cc(-c3nc4ccccc4[nH]3)c2)c1 587933671 VEFSKERWYMVPMR-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF C/C(=C\c1nc2c(Br)ccnc2[nH]1)C1CCCCC1 587967090 GXVGZONLRXJYIE-MDZDMXLPSA-N 320.234 4.704 0 1 DJAF CC1=CCC[C@@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H](C(C)C)CC1 2356391539 RNHBMSIUCQRLPS-ATZDWAIDSA-N 318.457 4.616 0 1 DJAF O[C@@]1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)cc(Cl)cc21 64573263 GLOACQUUNCBWQT-LBPRGKRZSA-N 324.129 4.561 0 1 DJAF Fc1ccc(C2=NO[C@H]3CCCCC[C@H]23)c(C(F)(F)F)c1 95579575 QPYQMDMYSOQRFO-AAEUAGOBSA-N 301.283 4.528 0 1 DJAF CC(=O)OC/C=C(/C)CC/C=C(/C)CC/C=C(\C)COC(C)=O 238763554 BJRRAOBNPCAUSZ-XCDBKPNUSA-N 322.445 4.512 0 1 DJAF c1ccc2oc(CCc3nc4ccc5ncccc5c4[nH]3)cc2c1 586907501 MEUJLPIAXWBTBI-UHFFFAOYSA-N 313.360 4.643 0 1 DJAF C[C@H]1CCc2sc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2C1 587033461 IROWKFGFBFWSJK-ZETCQYMHSA-N 321.808 4.604 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1oc3ccc(C)cc3c1C)O2 587412260 MOXKPUMJNGNQPD-SFHVURJKSA-N 321.376 4.647 0 1 DJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587522701 HBNDUVSOJJUFJP-FQEVSTJZSA-N 322.404 4.589 0 1 DJAF Cc1ccc(-c2[nH]c3cc(F)ccc3c2C(=O)C(F)(F)F)o1 587634404 ZSWGPQFUMKTEJH-UHFFFAOYSA-N 311.234 4.620 0 1 DJAF COc1cc(C=CC(C)=CC(C)=Cc2ccccc2)oc(=O)c1 2356412301 NLLRTVRDMOKHDF-UHFFFAOYSA-N 308.377 4.711 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1[C@H](O)C2 13302216 XEJHUBFVQWSNJW-GGPKGHCWSA-N 302.458 4.517 0 1 DJAF biogenic CCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C 13727232 JKHXEXFYOPLSKA-UHFFFAOYSA-N 320.392 4.888 0 1 DJAF CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(SC)c3c2C1 13741725 YGRQUNNODUOAHB-HNNXBMFYSA-N 316.514 4.869 0 1 DJAF Clc1ccc(Nc2nnc(SCC3CCCCC3)[nH]2)cc1 14964172 IKCWOQMEZGBKOA-UHFFFAOYSA-N 322.865 4.874 0 1 DJAF COc1cccc(-c2csc(-c3cccc(OC)c3F)n2)c1 95560690 MZJMQUWBYHIUSU-UHFFFAOYSA-N 315.369 4.633 0 1 DJAF CCC(=O)[C@H]1[C@H](c2ccc(C(C)(C)C)cc2)C[C@H]2CC[C@H]1N2C 253636931 WZYNIEYWUWEBLZ-RMJJICAUSA-N 313.485 4.530 0 1 DJAF CC(C)c1cc(-c2nc3ccc(O)cc3[nH]2)c(O)c(C(C)C)c1 586896867 SENAEBRQZZSOJL-UHFFFAOYSA-N 310.397 4.888 0 1 DJAF Cc1cc(C)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c2c1 587023818 PWLPQNZKRJQDDQ-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF Cc1ccc(C)c2[nH]c([C@@H]3SCCc4sccc43)nc12 587037020 QKFGXKZNJQDAHV-OAHLLOKOSA-N 300.452 4.620 0 1 DJAF Cc1c(-c2ccc3c(c2)CCCO3)nc2cccc3c2c1CC3 587216284 YNVDLYXQJSHOPT-UHFFFAOYSA-N 301.389 4.634 0 1 DJAF N[C@@H](Cc1nc2cccc(Cl)c2[nH]1)c1cccc2ccccc12 587258525 GAUZCRURCDBCTE-INIZCTEOSA-N 321.811 4.612 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(C)(C)C)s1)O2 587410439 MPGRPIZOYDPCEU-CQSZACIVSA-N 315.438 4.643 0 1 DJAF O=C1C[C@@]2(CCc3c(F)cccc32)Oc2c1ccc1c2CCCC1 587509273 RAJXXLVDBIRZRY-OAQYLSRUSA-N 322.379 4.511 0 1 DJAF COC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H]1COC(=O)C1 2356702672 PCCOLWBPVHEWFN-DAELLWKTSA-N 320.473 4.713 0 1 DJAF CC(=CCO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CC(=O)C[C@@]12C 2356786846 SQQMOIGHDIGSOT-HBFSDRIKSA-N 304.474 4.683 0 1 DJAF Cc1cccc(CNc2ccnc(-c3ccccc3Cl)n2)c1 4266568 DAEHSVNGOQRJTE-UHFFFAOYSA-N 309.800 4.718 0 1 DJAF c1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1 13805327 XMEYRISTYAMHBD-UHFFFAOYSA-N 309.453 4.532 0 1 DJAF CC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 118921400 PNAVREZHFIPZLN-VKPOMUGMSA-N 318.501 4.739 0 1 DJAF c1ccc(O[C@H](CC2CNC2)c2ccc3ccccc3c2)cc1 299840274 WTHYQJZGHQZHTL-OAQYLSRUSA-N 303.405 4.569 0 1 DJAF Cc1cc2c(cc1C)C(Cl)=C(c1n[nH]c(=S)o1)CCC2 299855643 BCYGOAFJJLXYAG-UHFFFAOYSA-N 306.818 4.792 0 1 DJAF Cc1ccc(OCc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)cc1 473147485 FPEBLIWBUGFLDL-KRWDZBQOSA-N 323.436 4.589 0 1 DJAF Cc1c(F)ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12 587152070 JRMRTTYXQYHAQV-MNOVXSKESA-N 302.299 4.560 0 1 DJAF FCC[C@H]1CCC[C@@]12NCCc1cccc(-c3ccccc3)c12 962672551 YLAXDJKANNWCDI-WIYYLYMNSA-N 309.428 4.854 0 1 DJAF COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\N=C(C)C2=C1[C@@H](C)CCC2 1911578983 CSYMIYWJUJZEIK-XACIZNRCSA-N 321.424 4.950 0 1 DJAF C[C@@]1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 6442384 KJCLDWYEUKTPNA-KRFUXDQASA-N 316.441 4.791 0 1 DJAF c1ccc(C2(c3ccccc3)CC[C@@H]([C@@H]3CCCCN3)C2)cc1 13453636 HEBSPEQPBSFXJV-NQIIRXRSSA-N 305.465 4.915 0 1 DJAF CC(C)c1ccc(O[C@@H](Cc2cccc(Cl)c2)C(=O)O)cc1 13604701 XPNFVTYSHZZIQS-KRWDZBQOSA-N 318.800 4.538 0 1 DJAF CS(=O)(=O)c1ccc(-c2ccccc2Oc2ccccc2)cc1 28013970 XJDZYWZFPDTPBI-UHFFFAOYSA-N 324.401 4.549 0 1 DJAF CCCCC1CCN(CCCOCCCc2ccccc2)CC1 40860935 OFZZAFXTRYWAHX-UHFFFAOYSA-N 317.517 4.928 0 1 DJAF in-vivo Cc1cc(-c2nc3ccc(C(F)(F)F)cc3s2)ccc1N 58568405 HXQBZGDAZSCBID-UHFFFAOYSA-N 308.328 4.873 0 1 DJAF Fc1ccc(C2=NO[C@@H]3CCCCC[C@@H]23)c(C(F)(F)F)c1 95579578 QPYQMDMYSOQRFO-DGCLKSJQSA-N 301.283 4.528 0 1 DJAF [18F]CCCCc1ccc(CCOc2ncnc3ccccc23)cc1 101581429 MEHNABVKMOVICO-GJQNQZCXSA-N 323.402 4.544 0 1 DJAF Cc1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1 299844766 ZBDLZZYMMGUSON-UHFFFAOYSA-N 300.381 4.744 0 1 DJAF Cc1c(Cl)ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c12 587195194 GVRPTOYIUITSOP-NSHDSACASA-N 313.832 4.743 0 1 DJAF Oc1ccc(C(F)(F)F)cc1-c1cc2c3c(cccc3n1)CC2 587210103 FDDPWKSSEPGMJG-UHFFFAOYSA-N 315.294 4.725 0 1 DJAF CC[C@]1(c2ccccc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587377941 LBGANHUSQACGAI-GOSISDBHSA-N 315.800 4.501 0 1 DJAF CCCc1c(O)ccc2c1OC1(CCC(CC)CC1)CC2=O 587482685 PIWPDGBZFRGFLY-UHFFFAOYSA-N 302.414 4.649 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@](C)(C(C)C)C1)CC2=O 587486942 XVLUMSNAYJMIKG-WOJBJXKFSA-N 316.441 4.895 0 1 DJAF CCCOc1cccc(Cc2nc3ccc(Cl)cc3[nH]2)c1 587571215 ZWONIWJIVYTWRC-UHFFFAOYSA-N 300.789 4.596 0 1 DJAF CCCC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813485 OBWDPVQNOBKCCB-BONVTDFDSA-N 314.242 4.528 0 1 DJAF CC(C)C[C@H]1CN2C(c3ccc4ccccc4c3)=CSC2=N1 1772595734 QUUJUAIYKAVETI-KRWDZBQOSA-N 308.450 4.971 0 1 DJAF CC1=CCC[C@@](C)(O)[C@H]2C[C@@H](C=C(C(C)C)CC1)[C@](C)(O)C2 2356420683 KCJQGLUFFPAFEG-IYWMVGAKSA-N 306.490 4.617 0 1 DJAF CCn1c(NC(=O)Nc2cccc(C)c2C)cc2sccc21 5146244 DPLKWMYLHNFJTR-UHFFFAOYSA-N 313.426 4.984 0 3 DJAF Cc1ccc(SCCN2CC[C@H](C(C)(C)C)CCC2=O)cc1 15937195 YSWCMXBRVDUNHN-MRXNPFEDSA-N 319.514 4.762 0 3 DJAF CCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 5807489 SNMHUYUZYYNVIH-OKSLILNBSA-N 314.469 4.562 0 1 DJAF CO[C@@H](CC(=O)Cc1ccccc1)Cc1ccc2ccccc2c1 40827939 RGWPTINESMQXIC-JOCHJYFZSA-N 318.416 4.599 0 1 DJAF CN1C[C@H](c2ccc(-c3ccccc3)cc2)Oc2ccccc21 73160752 OJHFHFQRLRFUTR-OAQYLSRUSA-N 301.389 4.924 0 1 DJAF Cc1c(Cl)ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883055 FVCJRFCNMVSBID-ZVZLLHMNSA-N 300.833 4.993 0 1 DJAF Cc1ccc(CSCCc2nc3cc(F)cc(F)c3[nH]2)cc1 586971561 ZLWRGGWIVLNTPS-UHFFFAOYSA-N 318.392 4.625 0 1 DJAF Fc1cc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2cc1F 587085307 RVKOVCJSWLNPKU-UHFFFAOYSA-N 315.710 4.710 0 1 DJAF O=C1C[C@@]2(CCC[C@@H](C3CC3)C2)Oc2c1ccc1c2CCCC1 587522126 FELVFLZQJCMDPD-IERDGZPVSA-N 310.437 4.870 0 1 DJAF Cc1cc(C)n2c(Nc3c(C)cccc3C)c(CC(C)C)nc2n1 320625 NDNAGXZOJJKUOS-UHFFFAOYSA-N 322.456 4.905 0 3 DJAF CCOc1ccc(Nc2cc(C)nc3ccc4[nH]cnc4c23)cc1 39214844 KCMJPKJKVUVRCM-UHFFFAOYSA-N 318.380 4.562 0 1 DJAF CSCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 40465554 VBIXJQVXCYFYDV-UHFFFAOYSA-N 306.471 4.590 0 1 DJAF Cc1oc(-c2ccsc2)nc1CN1CC[C@@H]2CCCC[C@H]2C1 67974127 JOLBFCMCOULEGY-GJZGRUSLSA-N 316.470 4.724 0 1 DJAF O=C(Nc1cccc2[nH]ccc12)N[C@@H]1CC[C@H](c2ccccc2)C1 169704990 UYSOXJBPQRLAAV-JKSUJKDBSA-N 319.408 4.626 0 1 DJAF CC1(C)CC(=O)[C@H]2C(=NC(c3ccccc3)=C[C@@H]2c2ccco2)C1 169723779 ZRMJMZUGRFBWRU-FOIQADDNSA-N 319.404 4.864 0 1 DJAF CC1(C)C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]2C1 253690499 FSEVJOAEQZAUQH-IYWGDAJJSA-N 314.469 4.635 0 1 DJAF Cc1c(F)ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12 587108564 BJJYBPWQSPRPTN-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF CSc1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1 587108838 XSMZCJAXKZVDGU-UHFFFAOYSA-N 322.355 4.894 0 1 DJAF O=C(O)c1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587967844 JYYXEPCAEZJYSZ-LUAWRHEFSA-N 314.344 4.585 0 1 DJAF COc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1 653705354 WYKQCDRHVVQRCI-UHFFFAOYSA-N 322.385 4.761 0 1 DJAF Cc1ccc(Nc2nc3c(s2)[C@H](OC(C)C)CCC3)cc1 1857649883 ZKENISKSZVPGLX-OAHLLOKOSA-N 302.443 4.998 0 1 DJAF CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C1 2356317379 LLYZBWQKINZAKR-LZIOYECESA-N 320.517 4.531 0 1 DJAF CCN(CC)C(=O)/C=C/c1ccc(O[C@@H](C)c2ccccc2)cc1 13782690 VTCMNEXVNMQPBG-MAUBAPBLSA-N 323.436 4.708 0 1 DJAF N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1 13863706 ZOSXETOROOEORH-UHFFFAOYSA-N 311.388 4.786 0 1 DJAF Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1 29044808 QCBITCMHMMZFGC-UHFFFAOYSA-N 309.457 4.563 0 1 DJAF c1ccc2c3c([nH]c2c1)[C@]12CCCC[C@H]1[C@H](C3)N(CC1CC1)CC2 31771041 MMGJNINGVUMRFI-VCOUNFBDSA-N 320.480 4.636 0 1 DJAF in-man Cc1cccc(-c2nc3n(c2-c2cccc(C)c2)CCS3)c1 34079719 LWWSYUQAIUOENF-UHFFFAOYSA-N 306.434 4.940 0 1 DJAF N=C(Nc1ccc2[nH]cc(-c3ccncc3)c2c1)c1cccs1 34805992 AXIWVYZXKGMNKH-UHFFFAOYSA-N 318.405 4.729 0 1 DJAF CC[C@@H](NCc1coc(-c2cccc(C)c2)n1)c1ccccc1 72103170 SUYRJADDFMZQSJ-LJQANCHMSA-N 306.409 4.891 0 1 DJAF O=Cc1ccc([C@H](CN2CC23CCCCC3)C2CCCC2)cc1 85547956 OUHQZQRGXVHIAA-PSDZMVHGSA-N 311.469 4.791 0 1 DJAF biogenic,in-vitro O=C1C[C@H](c2ccccc2)CC2=Nc3ccc(F)cc3S[C@H]12 169715477 WBMCFLMVFHLYNV-XIKOKIGWSA-N 311.381 4.519 0 1 DJAF COc1cc2nc(-c3c(C)ccc4ccccc34)[nH]c2cc1F 586883567 KXELGDGTUBGKTL-UHFFFAOYSA-N 306.340 4.839 0 1 DJAF C/C=C(\C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990365 BWMSNQJHFSCCLK-QDEBKDIKSA-N 301.345 4.575 0 1 DJAF Cc1cc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2cc1Cl 587113749 YWLLZBMSKKDLNL-UHFFFAOYSA-N 313.710 4.549 0 1 DJAF Clc1ccc2[nH]c(-c3cc4c5c(cccc5n3)CC4)nc2c1 587209061 HSIKGOLYFBCOQC-UHFFFAOYSA-N 305.768 4.530 0 1 DJAF Cc1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1 587242188 OXZJKDHYWSNCNC-UHFFFAOYSA-N 321.424 4.913 0 1 DJAF CCC(CC)[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962715043 SITGHGPXNUWXPH-HNAYVOBHSA-N 321.505 4.841 0 1 DJAF CC(C)=CCOc1cccc(NC(=O)Nc2cccc(F)c2)c1 1772653775 XTKXOXNUJIYVAJ-UHFFFAOYSA-N 314.360 4.815 0 1 DJAF CCC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)cc1 1857561913 SSYMYVQQJAEKFT-UHFFFAOYSA-N 321.376 4.822 0 1 DJAF CCN1[C@H]2CC[C@@H]1CC(OC(c1ccccc1)c1ccccc1)C2 11679999 PHTMLLGDZBZXMW-WCRBZPEASA-N 321.464 4.808 0 1 DJAF in-man COc1ccccc1-c1ccc2c(c1)C([C@H](C)OC)=CC(C)(C)N2 14968784 UKWDXTKCAKQGJP-AWEZNQCLSA-N 323.436 4.985 0 1 DJAF CC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36323228 VRRHHTISESGZFN-BVJIBDCISA-N 312.453 4.644 0 1 DJAF Cc1ccc(O[C@@H](Cn2ccnc2)c2ccc(Cl)cc2)cc1 40395416 ABSDUJJVZAVKOL-SFHVURJKSA-N 312.800 4.665 0 1 DJAF COc1ccccc1NC(=O)/C=C/C[C@H](C)CCC=C(C)C 40892990 HRIPFVVCOUJGFL-FCONWMNKSA-N 301.430 4.963 0 1 DJAF Cc1cccc(Oc2cccc(C(=O)Nc3nc(C)cs3)c2)c1 40900049 QRMJIHNNIJYYRD-UHFFFAOYSA-N 324.405 4.805 0 1 DJAF N=C(NCCc1ccccc1Cl)c1ccc2ccccc2c1 45167902 LTVPXCJULADODR-UHFFFAOYSA-N 308.812 4.651 0 1 DJAF CCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(Cl)c1 103286526 YBPMVGOJGIJXKJ-OAHLLOKOSA-N 321.754 4.699 0 1 DJAF Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C/c2ccccc2)C3)c1 169317676 UCEIGBSFUNGPSK-AIAGJMJRSA-N 319.448 4.602 0 1 DJAF C/C=C(/C)C(=O)O[C@@H]1C/C=C(/C)CCCC(C)(C)[C@@H](O)/C=C/1C 169336746 PEHOVSYWKFYAKR-YJTUGAOVSA-N 320.473 4.718 0 1 DJAF C/C=C(/CC[C@@H]1NCC[C@H]2c3ccccc3N[C@H]12)[Si](C)(C)C 195516631 NSHWEQKTJYYKNJ-BHWGSIKMSA-N 314.549 4.530 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(C)o1)CC2=O 587482028 OCLKRPHJTJTBMO-LJQANCHMSA-N 314.381 4.517 0 1 DJAF Cc1c(-c2ccccc2C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587638024 SOKLUMJBQMTVKB-UHFFFAOYSA-N 319.282 4.860 0 1 DJAF Cc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1 1772587926 DGRCQSXRMMBHHK-UHFFFAOYSA-N 316.360 4.777 0 1 DJAF COC(=O)[C@H]1[C@H]2CC[C@H](C2)C[C@@H]1c1ccc(Cl)c(Cl)c1 13809578 FAWYJKWTZBQTRU-FQMFCJFBSA-N 313.224 4.686 0 1 DJAF C=C(c1cccc(OCc2ccc(Cl)cc2)c1)n1ccnc1 28763905 DMANBEBYESLDCW-UHFFFAOYSA-N 310.784 4.635 0 1 DJAF Clc1ccccc1Oc1cc(NCC2CCCCC2)ncn1 82067788 WJZJRSRQKHCQCP-UHFFFAOYSA-N 317.820 4.915 0 1 DJAF Fc1ccccc1/C=C/c1n[nH]c2cc(-c3ccncc3)ccc12 167388824 ODLRPVJBEZHJJH-SOFGYWHQSA-N 315.351 4.934 0 1 DJAF C=CC1=C(C)[C@@H]2O[C@@H](O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CC1 205339503 LYHHJTUWLMOJRZ-YFYQMDMQSA-N 304.474 4.839 0 1 DJAF CCCc1cc(-c2nsc(-c3ccnc(CCC)c3)n2)ccn1 299828446 NCXVZXGLJPQPBN-UHFFFAOYSA-N 324.453 4.567 0 1 DJAF CCc1cccc(F)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501230 ARAQAOMUXWOSOU-LJQANCHMSA-N 324.395 4.973 0 1 DJAF CC(=O)c1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12 587629464 QYJQHSWFOWBDBL-UHFFFAOYSA-N 305.711 4.969 0 1 DJAF Cn1ccc2cc(-c3cn4c(-c5ccccc5)cnc4cn3)ccc21 1857610563 FBQIUHDFIHNJCP-UHFFFAOYSA-N 324.387 4.555 0 1 DJAF Fc1ccc([C@@](F)(c2cncnc2)c2ccccc2Cl)cc1 6095442 CDSRNQCFNULNQW-QGZVFWFLSA-N 316.738 4.531 0 1 DJAF Oc1cc(Nc2cccnc2)cc(-c2cccc3[nH]ccc23)c1 34603574 OSDZVBKVJAPGEB-UHFFFAOYSA-N 301.349 4.679 0 1 DJAF CCCCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)CCC3 39202921 OPHHHVHTXIVTGW-FQEVSTJZSA-N 313.441 4.969 0 1 DJAF COc1cccc([C@](C)(O)/C=C/[C@H]2C(C)=CCCC2(C)C)c1 49067358 XBIXZSGZZAGIEA-ACFASDOASA-N 300.442 4.841 0 1 DJAF C/C(=C\CCC1(C)OCCO1)CCC/C(C)=C/[C@@H](O)CC(C)C 53244013 XBEAKQYTHLRTMG-XNTAWLLQSA-N 324.505 5.000 0 1 DJAF C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(C)C[C@@H]21 73159350 UEAKXCHESFVOJA-JBLDHEPKSA-N 323.267 4.702 0 1 DJAF CCC(=O)OCc1c2c(c(OC)c3occ(C)c13)CCC[C@@H]2C 238739079 NFWWUMNKTPTPAU-NSHDSACASA-N 316.397 4.643 0 1 DJAF C[C@H]1c2ccoc2C[C@@H]2[C@H]1CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]12C 238757841 CGLTYYYFMFIPDN-PMUFQEGTSA-N 316.441 4.863 0 1 DJAF Cc1ccc2nc([C@@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2n1 587112911 IGCFUIXWZQAIRW-JTQLQIEISA-N 319.330 4.631 0 1 DJAF Cc1cc(Cl)cc2nc(/C=C/c3ccc(F)cc3F)[nH]c12 587148303 HUVLGCWXYKBYCG-HWKANZROSA-N 304.727 4.973 0 1 DJAF CC/C=C/CCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405600 MIYLHRIQPYWDNC-MBVDDHJVSA-N 301.430 4.828 0 1 DJAF CC[C@]1(Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523328 LGNJRGFKVPLQMF-QFIPXVFZSA-N 320.432 4.922 0 1 DJAF C[C@H](c1ccccc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587527412 VEVCZQIHURRJRM-JLTOFOAXSA-N 306.405 4.703 0 1 DJAF CC[C@@]1(Cc2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587529398 BHAKEFQPPVILDZ-HXUWFJFHSA-N 310.393 4.515 0 1 DJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]21CCC[C@H](C(F)F)CC1 963096170 MJHOWPSXUQJPCF-AXHNFQJDSA-N 323.402 4.887 0 1 DJAF c1ccc2c(-c3cnc(-c4c[nH]c5ccccc45)cn3)c[nH]c2c1 1655070 KENUOBFZYLZIHY-UHFFFAOYSA-N 310.360 4.773 0 1 DJAF Cc1ccccc1[C@H]1OC2(CCC(N(C)C)CC2)c2ccccc21 27707635 VQMOQOMRNKVFPP-PDRFFQIWSA-N 321.464 4.814 0 1 DJAF C[C@H](Nc1cncc(-c2ccc(Cl)cc2)n1)c1ccccc1 45372304 WZQVJENLHLDAQM-ZDUSSCGKSA-N 309.800 4.970 0 1 DJAF Fc1cc(F)c(-c2cncn2-c2ccc(Cl)cc2)c(F)c1 115172562 GPAYTARFYIFWKR-UHFFFAOYSA-N 308.690 4.610 0 1 DJAF COC(=O)/C=C/c1ccc(O)c(C/C=C(\C)CCC=C(C)C)c1 238757366 NWPDPSDIKXGYIM-QDZHRMJUSA-N 314.425 4.814 0 1 DJAF CC(C)(C)c1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c1 586881296 VPGQGPXGUYAZBO-FLIBITNWSA-N 320.392 4.625 0 1 DJAF COc1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1 586896973 NRIDGHUAGFUZBW-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF CC1(C)[C@H]2CC[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@@H]1C2 587529021 HVXCVBOMCUXTOY-FIKMYACPSA-N 310.437 4.726 0 1 DJAF COc1ccccc1-c1ccc(-c2nc3nc(C)ccc3[nH]2)cc1 587930056 CGKAVRUQUFLWKE-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF CCC=CCC=CC=C[C@@H](O)CC=CCC=CCCCC(=O)O 2356731289 IDEHSDHMEMMYIR-LJQANCHMSA-N 318.457 4.964 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1=O 5410116 CGAKBBMRMLAYMY-JWSMNLEESA-N 316.441 4.633 0 1 DJAF C=C/C(C)=C\C[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O 5830724 DJOZXNLJMQJGFO-JCHIYPGTSA-N 304.474 4.681 0 1 DJAF CC(C)=C[C@H]1Oc2c(O)c(C(C)C)cc3ccc(C)c(c23)[C@@H]1O 14690323 ACUFRNMZLVESRV-DNVCBOLYSA-N 312.409 4.738 0 1 DJAF biogenic Fc1cc(Br)cc2nc(C3(F)CCCCC3)[nH]c12 587131637 ALPXCVUHTJADBJ-UHFFFAOYSA-N 315.161 4.593 0 1 DJAF CSc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587781919 ZAIOOIYGVXXERN-YVMONPNESA-N 310.422 4.515 0 1 DJAF CC(C)CC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820483 POKBIQLISOVJCU-ZUZCIYMTSA-N 314.242 4.600 0 1 DJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(C)c(C)c2[nH]1 587926983 MUMGUUHPECMBGO-OAHLLOKOSA-N 324.424 4.739 0 1 DJAF Fc1cccc(-c2cc3c(Nc4ccccn4)nccc3[nH]2)c1 1857609618 XBSKITQYDXVVOJ-UHFFFAOYSA-N 304.328 4.508 0 1 DJAF CCCCCC=CCC=CCC=CC[C@@]1(OC)C=CC(=O)O1 2356419770 CNMJVHJGBMQNPN-IBGZPJMESA-N 304.430 4.861 0 1 DJAF Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21 5927481 XAKFGUJDOOSGLA-ZRDIBKRKSA-N 319.389 4.849 0 1 DJAF Oc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1 8536641 KPDQHNUZQHJLSJ-UHFFFAOYSA-N 313.360 4.511 0 1 DJAF in-vitro Fc1ccc([C@H](Oc2ccc(Cl)cc2)[C@@H]2CCCNC2)cc1 13530709 AUZWJAMWJZUPHQ-KDOFPFPSSA-N 319.807 4.599 0 1 DJAF CCc1oc2ccccc2c1C(=O)c1cc(Cl)nc(Cl)c1 13586706 ZCILOHLPICXOCO-UHFFFAOYSA-N 320.175 4.928 0 1 DJAF C[C@@H](C(=O)O)c1ccc(-c2csc3ccccc23)c(F)c1 13672491 HHCSZMXGBAVXJW-SNVBAGLBSA-N 300.354 4.896 0 1 DJAF Cn1c(-c2ccccc2F)nnc1-c1ccc(Cl)cc1Cl 29043589 QFSHQKFGEVKVJY-UHFFFAOYSA-N 322.170 4.595 0 1 DJAF C1=C[C@H]2CC[C@H]1[C@@H](c1c[nH]c3ccccc13)[C@H]2N1CCCCC1 100658848 RBUWJVDSTORLDM-LRGYGIHKSA-N 306.453 4.702 0 1 DJAF CCCCN(CCCC)[C@H](C)Cc1ccc(OC)c(OC)c1 169322887 FIFZCJRJSUUYJD-MRXNPFEDSA-N 307.478 4.537 0 1 DJAF CCCCC1=C/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C 238787813 AISZUPSCUHGRHD-RVDMUPIBSA-N 309.413 4.950 0 1 DJAF O=C(c1ccccc1)c1ccc2nc(C3(F)CCCCC3)[nH]c2c1 587131946 GMPACFJMEMSVAX-UHFFFAOYSA-N 322.383 4.923 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc3ccc(C)cc3o1)O2 587413545 RQHYKWZWEFYPIC-FQEVSTJZSA-N 321.376 4.512 0 1 DJAF CC1(C)C([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587520602 ANPBDVZWAZJYDM-NRFANRHFSA-N 312.453 4.972 0 1 DJAF CCC[C@]1(Cc2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587534818 ZEBLRGPFESNUDJ-NRFANRHFSA-N 324.420 4.905 0 1 DJAF COc1ccc([C@@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1 587935703 IOPMTELDHHVBGF-HXUWFJFHSA-N 314.388 4.752 0 1 DJAF CC[C@H](C)C[C@]1(CC)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962625079 MEBMKDALRUUBQA-BXTJHSDWSA-N 319.489 4.622 0 1 DJAF CC(C)=CCCC1=CC[C@H](C(C)=CCCC(C)=CCO)OC1=O 2356594314 PSWJKRAGHBXOTJ-LJQANCHMSA-N 318.457 4.640 0 1 DJAF CC(C)c1c(O)ccc2c1CC[C@@H]1[C@](C)(CO)CCC[C@@]21C 5410539 NFEAIVZJRVEKFD-HOJAQTOUSA-N 302.458 4.518 0 3 DJAF biogenic,in-vitro CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCC1 15924581 BBXUCYHHAGNYCF-IBGZPJMESA-N 313.489 4.765 0 3 DJAF COc1cccc2c1ncc1c(C)cn(-c3ccccc3C)c12 23993 GOGVUYJTQDIBAE-UHFFFAOYSA-N 302.377 4.804 0 1 DJAF CC(C)c1ccc([C@H]2c3cc(O)ccc3[C@H]3NCCC[C@H]32)cc1 2017655 QLTCRHHUEOZIAU-CEWLAPEOSA-N 307.437 4.702 0 1 DJAF CCCN(CCC)[C@@H]1CCc2c(c(OC)cc3ccccc23)C1 26165336 MUEGVWHHRZIEKX-QGZVFWFLSA-N 311.469 4.828 0 1 DJAF COc1cc(OC)cc(-c2cccc(-c3ccc(O)cc3)c2)c1 40763401 MWVCWBDXUJZBEC-UHFFFAOYSA-N 306.361 4.743 0 1 DJAF in-vivo NC(=O)c1ccccc1Nc1cccc(Sc2ccccc2)c1 42923327 MIZSFOOYOCCRBY-UHFFFAOYSA-N 320.417 4.680 0 1 DJAF C[C@H]1[C@@H]2C[C@H](C[C@H]1NCc1coc(-c3cccs3)n1)C2(C)C 72101331 NCZITBDRVQJYBN-MYZSUADSSA-N 316.470 4.563 0 1 DJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21 79642170 AAIHVZNCFQTVCA-ARFHVFGLSA-N 318.457 4.541 0 1 DJAF O=C(O)C[C@H](CC(=O)c1ccc2ccccc2c1)c1ccccc1 95577424 MAOBETQFVAAQAH-IBGZPJMESA-N 318.372 4.671 0 1 DJAF C1=C[C@H]2CC[C@H]1[C@@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCCC1 261162312 RBUWJVDSTORLDM-SNHGZMDHSA-N 306.453 4.702 0 1 DJAF CCc1ccc(-c2nc(-c3nc4ccccc4[nH]3)cs2)cc1 587016290 UJSLTGUQFUTIKC-UHFFFAOYSA-N 305.406 4.916 0 1 DJAF Cc1nccc2[nH]c(-c3ccccc3-c3ccc(F)c(F)c3)nc12 587144581 APPGCYYDTHUDCD-UHFFFAOYSA-N 321.330 4.879 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587161900 SPCQKIFABKATEC-UWVGGRQHSA-N 322.170 4.675 0 1 DJAF Cc1cc(Cl)c2c(c1)-c1nc3cccc4c3c(c1CCO2)CC4 587209561 RIFFYUUSKKJGSG-UHFFFAOYSA-N 321.807 4.897 0 1 DJAF O=C(c1cc(F)cc(C(F)(F)F)c1)c1coc2ccccc12 587280841 CFSNZAGYDAFBMB-UHFFFAOYSA-N 308.230 4.822 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C1CCC(F)(F)CC1)CC2=O 587467296 SCHIUKAOWSLVEM-INIZCTEOSA-N 324.367 4.504 0 1 DJAF CC(C)(C)n1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587512539 OTEFUQXOALCJLX-LJQANCHMSA-N 323.436 4.828 0 1 DJAF COc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1 587930109 DLDABRGZUNFKNS-UHFFFAOYSA-N 302.377 4.510 0 1 DJAF CC(C)=C[C@H]1C=C(C)[C@H](C)[C@H](C)[C@H]1COC(=O)c1ccco1 4008362 ACKMFAJLWKKSKH-LUKYLMHMSA-N 302.414 4.867 0 1 DJAF CC1=CC[C@@H]2C[C@H]1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C 5757653 SEFQLMNDSVHUGG-UKRRQHHQSA-N 306.409 4.556 0 1 DJAF CC1(C)CCC[C@]2(C)C(CCc3ccoc3)=C(C(=O)O)C=C[C@H]12 15167704 SQFMZTFXAJGMNA-YLJYHZDGSA-N 314.425 4.996 0 1 DJAF biogenic c1ccc2[nH]c(-c3nsc(-c4cc5ccccc5[nH]4)n3)cc2c1 72126952 HBEPTQWIUKWGSP-UHFFFAOYSA-N 316.389 4.835 0 1 DJAF CC(C)N(Cc1coc(-c2cccc(F)c2)n1)c1ccccc1 72183235 NRVDZDKOHZKRGM-UHFFFAOYSA-N 310.372 4.896 0 1 DJAF C[C@H](Nc1cc(-c2cc(F)ccc2F)ncn1)c1ccccc1 82161168 XZHDVTNBXDEPEE-LBPRGKRZSA-N 311.335 4.595 0 1 DJAF Fc1ccc2c(c1)CCN[C@@H]2c1sc2ccccc2c1Cl 144707362 SCQDMGYRGILZOH-INIZCTEOSA-N 317.816 4.929 0 1 DJAF C/C1=C/CC/C(C)=C/[C@H](O)C[C@@](C)(O)/C=C\[C@@H](C(C)C)CC1 169299212 RIVKDDXPCFBMOV-PQXCWWCJSA-N 306.490 4.783 0 1 DJAF Clc1cccc2nc([C@H]3SCCc4sccc43)[nH]c12 587036611 HMCKBZATHHZBQV-ZDUSSCGKSA-N 306.843 4.657 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)C1CCCCC1)O2 587402915 IZKRXZFMQCSLOY-DJJJIMSYSA-N 301.430 4.518 0 1 DJAF CSc1ccc(-c2csc(C[C@@H](C)n3cccn3)n2)cc1 587924824 KPGVAFZLFKJBDJ-GFCCVEGCSA-N 315.467 4.532 0 1 DJAF C[C@H](CCCO)CC[C@@H]1[C@H](C)CC[C@@H]2C(CO)=CCC[C@@]21C 2356490748 UTMJCFBLVAUJHQ-YKXHTNLXSA-N 308.506 4.556 0 1 DJAF Cc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1 4258426 KGRMJQMDCWZCHR-UHFFFAOYSA-N 312.376 4.744 0 1 DJAF FC(F)(F)[C@]1(c2ccccc2)SCc2nc3ccccc3n21 12939903 AEDWGXDMNJOYFH-HNNXBMFYSA-N 320.339 4.547 0 1 DJAF COc1ccc([C@@H]2Sc3ccccc3-n3cccc3C2=O)cc1 13739838 FNPSYYAODVMBAS-IBGZPJMESA-N 321.401 4.516 0 1 DJAF CC[C@@H]1CC=C[C@H]2[C@@H](c3ccoc3)N(Cc3ccccc3)C(=O)[C@H]12 13830201 YOTSGQVSOQZGGF-VBSBHUPXSA-N 321.420 4.582 0 1 DJAF Cc1ccc(C(=O)c2c(N)sc3c2CCC3)c2ccccc12 27901286 MWROKJNNOLCWCH-UHFFFAOYSA-N 307.418 4.512 0 1 DJAF Cc1ccc(Oc2ccc(Cl)cc2CC(=O)O)c(Cl)c1 28767465 LIFROLSLSFRQFA-UHFFFAOYSA-N 311.164 4.721 0 1 DJAF COc1ccc([C@H]2CC(=O)c3ccccc3O2)cc1CC=C(C)C 49803386 IBFVWVBLCAPMTE-OAQYLSRUSA-N 322.404 4.910 0 1 DJAF CCOc1c(NC(=O)c2cccnc2Cl)cccc1C(C)C 103177245 VJPDSRYNWOMJSG-UHFFFAOYSA-N 318.804 4.509 0 1 DJAF Cc1coc2cc3oc(C(=O)Nc4ccc(O)cc4)c(C)c3cc12 103248325 UUOFXAGMIXFOTN-UHFFFAOYSA-N 321.332 4.754 0 1 DJAF CCC(CC)n1ncc2c(=S)[nH]c(CC3CCCCC3)nc21 145548307 PHBFLKWXWNOHHC-UHFFFAOYSA-N 318.490 4.973 0 1 DJAF CCOc1cc2c(cc1OCC)-c1cccc(CC)c1N(C)C2 210590432 VVTHZYFYQCWVLJ-UHFFFAOYSA-N 311.425 4.663 0 1 DJAF Cc1oc2c(c1-c1nc3cc4ccccc4cc3[nH]1)C(=O)CCC2 586903382 JPAKVCDLXJMVJK-UHFFFAOYSA-N 316.360 4.804 0 1 DJAF Cc1cc(F)c2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc2c1 587131940 XKHSTKPODFSNFE-UHFFFAOYSA-N 316.326 4.892 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1F 587152956 TXPRAJUPGSNMNM-WDEREUQCSA-N 304.727 4.766 0 1 DJAF FC(F)(F)c1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1 587210280 MSVGARHIEBPNPL-UHFFFAOYSA-N 313.322 4.943 0 1 DJAF CCCCC1(CCCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446045 SAGMKCFKRPHZFV-OAHLLOKOSA-N 302.414 4.562 0 1 DJAF Cc1ccc(-c2csc(-c3ccc4c(c3)OCCO4)n2)cc1C 587920805 OOIKTRKFPNYPPQ-UHFFFAOYSA-N 323.417 4.865 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1nc(C2CC2)cs1 963226916 IMTOZYZEKHSOIK-SCLBCKFNSA-N 312.482 4.767 0 1 DJAF CCOP(=O)(Nc1ccc(-c2ccccc2)cc1)OCC 1653620 OAEVRKKYFIHSQK-UHFFFAOYSA-N 305.314 4.947 0 1 DJAF CC[C@@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13489980 PZFVISYBXMCPDS-QGZVFWFLSA-N 303.764 4.866 0 1 DJAF Cc1ccc(O)c([C@H](CCN2C[C@H]3C[C@@]3(C)C2)c2ccccc2)c1 28474059 YXRQVWQZHREQJU-KNKQGSTJSA-N 321.464 4.564 0 1 DJAF CSc1coc(C(=O)CCCCCCc2ccccc2)n1 40863863 DPBVQNKXHSRXQS-UHFFFAOYSA-N 303.427 4.772 0 1 DJAF Cc1ccc(Cc2ccnc(COc3ccc(C)cc3)c2)cc1 95582072 JOCXGMJRXMANRQ-UHFFFAOYSA-N 303.405 4.868 0 1 DJAF Oc1ccc2scc(-c3nc4ccc5ncccc5c4[nH]3)c2c1 587032635 ZSBJKOSHBWQXMM-UHFFFAOYSA-N 317.373 4.698 0 1 DJAF Cc1ccc2c3c(c4c(nc13)-c1c[nH]cc1C4)-c1ccccc1C2=O 587097510 PVBWDNIBYKOYAB-UHFFFAOYSA-N 322.367 4.654 0 1 DJAF FC(F)(F)Oc1ccccc1-c1cc2c3c(cccc3n1)CC2 587210016 ATBXXJCGDJJEQU-UHFFFAOYSA-N 315.294 4.899 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)C[C@@H]1C 587482319 NJZPVQKXQXLYRS-BUXKBTBVSA-N 302.414 4.505 0 1 DJAF Cc1ccc2cc([C@@]3(C)NCCc4c3sc(C)c4C)oc2c1 963032986 WBMDZTZCERBTRW-LJQANCHMSA-N 311.450 4.829 0 1 DJAF Oc1nc(-c2ccccc2)c2cc(-c3cccc(F)c3)ccc2n1 1772658074 QGILHUZAHYABCY-UHFFFAOYSA-N 316.335 4.809 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@H]2[C@H](CC1)C2(C)C 2356412533 SLRZCXNZPMUKSC-OWSLCNJRSA-N 304.474 4.681 0 1 DJAF CC1=C[C@H](O)CC(C)=CCC[C@@](C)(O)C=C[C@H](C(C)C)CC1 2356582818 YAVOSCLYGFQIKY-VAMGGRTRSA-N 306.490 4.783 0 1 DJAF CC1(C)CCCN(CCC[C@H]2CCCc3c(O)cccc32)C1 13781281 KMIQLQWOYZTXGK-MRXNPFEDSA-N 301.474 4.714 0 1 DJAF C[C@@H]1C[C@@H]2CC(C)(C)CC3=C2[C@@H]2[C@@H]1CC[C@@](C)(NC=O)[C@@H]2CC3 14559178 SYYCXXTWCFHRJV-AKNOUDDKSA-N 315.501 4.700 0 1 DJAF biogenic COc1ccc(CN(C)C/C=C/c2ccccc2)c2ccccc12 28243162 YLXGDWHITBBUSD-DHZHZOJOSA-N 317.432 4.994 0 1 DJAF CCCC(=O)Nc1n[nH]c2cc(-c3ccc(Cl)cc3)ccc12 49055222 AMHTXZYACHSBPO-UHFFFAOYSA-N 313.788 4.622 0 1 DJAF CCCCC[C@H](C)NCc1coc(-c2cccc(F)c2F)n1 72184717 OTMSBHNKINRSSF-LBPRGKRZSA-N 308.372 4.678 0 1 DJAF c1ccc(-c2nnc3ccc(-c4cccc5ncccc45)cn23)cc1 82082143 BOVHLWJQWRWMOW-UHFFFAOYSA-N 322.371 4.612 0 1 DJAF Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 84596191 UKTNDHDKOFVMKY-UHFFFAOYSA-N 311.772 4.853 0 1 DJAF c1ccc(CNc2c(Cc3ccccc3)nc3ccccn23)cc1 95559211 PJTRPXYJVCHELS-UHFFFAOYSA-N 313.404 4.537 0 1 DJAF Cc1c(F)ccc2c1[C@@](C)(C13CC4CC(CC(C4)C1)C3)NCC2 962091100 JBRGAGHHEPIOKM-CQLMTFPYSA-N 313.460 4.711 0 1 DJAF CN(C/C=C/c1ccccc1Cl)Cc1cccc2cc[nH]c12 1772589285 DWUIKHGMCCTSAI-WEVVVXLNSA-N 310.828 4.967 0 1 DJAF C[C@@H]1CC[C@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1 4716539 GYQICJPGOHABHH-JBCDFXQESA-N 314.425 4.528 0 1 DJAF biogenic CC(C)=CCOc1ccc2c(c1)O[C@H](c1ccccc1)CC2=O 14452746 GIXIYAFVCREOAY-IBGZPJMESA-N 308.377 4.738 0 1 DJAF biogenic CN(C)Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1O 40763231 NSUQURXAEBDWOZ-UHFFFAOYSA-N 312.196 4.553 0 1 DJAF CCc1ccc(-c2cc(NCc3ccc(C)cc3)ncn2)cc1 82161396 JXDFHHNZXZXOOT-UHFFFAOYSA-N 303.409 4.627 0 1 DJAF Cc1cccc([C@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)c1 100834326 QUZUHAATFXSDLK-KCZVDYSFSA-N 321.464 4.726 0 1 DJAF Cc1ccn2cc(-c3ccc(NCc4ccccc4)cc3)nc2c1 169350553 TUHAENOWYHJYGF-UHFFFAOYSA-N 313.404 4.922 0 1 DJAF c1ccc(-c2cc(-c3ccco3)nc3c2Cc2ccccc2-3)nc1 299838876 RJDNFDKUPSVASS-UHFFFAOYSA-N 310.356 4.975 0 1 DJAF COc1cnc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1Cl 587064677 MCJOXVUKELSXNS-UHFFFAOYSA-N 315.804 4.584 0 1 DJAF CCCCC[C@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2 587211397 FHHYPECCIKNWLG-INIZCTEOSA-N 311.425 4.560 0 1 DJAF C(=C/c1ccccc1Oc1ccccc1)\c1nc2cccnc2[nH]1 587951439 ZZBHXVGLGFAYML-OUKQBFOZSA-N 313.360 4.921 0 1 DJAF COc1ccc2c(c1)[C@H]([C@H]1CCCC[C@@H]1C)N(C(C)C)CC2 962093105 SKMKIECNTAQQRB-QSFXBCCZSA-N 301.474 4.829 0 1 DJAF Cc1c(F)ccc2c1[C@](C)(CCc1ccc(Cl)s1)NCC2 962302552 UBZQAXRGUPMQFH-KRWDZBQOSA-N 323.864 4.843 0 1 DJAF c1csc([C@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)c1 1857550769 GHJHAEYVUJCIPV-MNEFBYGVSA-N 311.450 4.871 0 1 DJAF CC1(C)SC[C@H](CN2CCC(Cc3ccccc3)CC2)S1 1911577672 UKBSDZLTDAZSCG-KRWDZBQOSA-N 321.555 4.526 0 1 DJAF C[C@](O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 61896152 IOFSGNLKXXKCDZ-KRWDZBQOSA-N 315.825 4.719 0 3 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2 1681664 AYDJDNNMKHXZOQ-SXLOBPIMSA-N 316.441 4.611 0 1 DJAF Cc1nc(Nc2ccccc2)c2[nH]c(-c3ccccc3)cc2n1 13835015 HDLPVGHOVBWOPQ-UHFFFAOYSA-N 300.365 4.677 0 1 DJAF c1ccc(Cn2cc(CCC3CCNCC3)c3ccccc32)cc1 28758866 BMDPWYSIUJWTAK-UHFFFAOYSA-N 318.464 4.622 0 1 DJAF C=C(c1cc(Cl)ccc1OCCc1ccccc1)n1ccnc1 28765106 UAXBUPMGKAFCJS-UHFFFAOYSA-N 324.811 4.677 0 1 DJAF Cc1cccc(/C=C/[C@H]2[C@@H]3CCCCC3=C[C@H]3C(=O)O[C@H](C)[C@@H]23)c1 28823089 XDESMGLLYHEWJV-YTKNDFIYSA-N 322.448 4.932 0 1 DJAF C[C@H](C(=O)O)c1ccccc1Nc1c(Cl)cccc1Cl 42920833 QKZXQNPQDHXWTI-VIFPVBQESA-N 310.180 4.925 0 1 DJAF CC(C)Sc1nc(-c2ccc(Cl)cc2)c(C(=O)O)s1 45317924 ZXQZHRBWXKMLLH-UHFFFAOYSA-N 313.831 4.662 0 1 DJAF Cc1cccc2nc(C(=O)[C@]3(CCC(C)(C)C)CCNC3)ccc12 62225360 PJIMUTYPWDGKIC-OAQYLSRUSA-N 324.468 4.532 0 1 DJAF COc1cc([C@H]2C[C@@H]2/C=C/c2ccccc2)cc(OC)c1OC 95585666 RBAGFNBNYRHTDZ-PRHORXKJSA-N 310.393 4.529 0 1 DJAF CC(C)Oc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586885774 WJUZQDONRXVFTH-LPRVAIFDSA-N 310.441 4.818 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C)C[C@@H]1CC)CC2=O 587481565 MSMIWHAGHGMWKO-LAPQFRIASA-N 316.441 4.895 0 1 DJAF Cc1cc(C)cc(OCc2nc3cc(C)c(Cl)cc3[nH]2)c1 587563767 ANNIGVHNYUCGTP-UHFFFAOYSA-N 300.789 4.721 0 1 DJAF C[C@@H]1C[C@@H](C(=O)Nc2nc3cc(F)ccc3s2)CC(C)(C)C1 1857770028 IBBJZOBHBHVKKO-GHMZBOCLSA-N 320.433 4.836 0 1 DJAF CCCOC(=O)Nc1nc2ccc(SCCC)cc2s1 1857773093 GCQBGPDQOCEBDV-UHFFFAOYSA-N 310.444 4.757 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(C)cc(O)c4[C@H]3CC[C@]12C 2356827425 HQKHIGQZNRPEHK-BWZHCXAASA-N 312.453 4.762 0 1 DJAF c1ccc(NCc2ccc(OCCCN3CCCCC3)cc2)cc1 13526550 PLTZXAGYCBQZDE-UHFFFAOYSA-N 324.468 4.554 0 1 DJAF Cc1ccccc1CNc1c2c(nc3ccccc13)CCC[C@@H]2O 14946505 ASZXFMFROJTYBD-IBGZPJMESA-N 318.420 4.525 0 1 DJAF CN(C)CCS[C@H]1Cc2ccccc2Sc2ccccc21 39291690 YVPBDQXCDLDRKA-SFHVURJKSA-N 315.507 4.730 0 1 DJAF C/C1=C\C[C@@H](C2=CC[C@H](C(C)(C)O)OC2)CC/C(C)=C/CC1 73200122 QYYYSRKHZDULBG-ZGEIHLPNSA-N 304.474 4.946 0 1 DJAF C[C@@H]1CCC[C@]23CCN(C=C4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 195050044 VBZDZWBYKYVNKN-VUVCYMEASA-N 323.480 4.764 0 1 DJAF CC[C@@H](C)C(=O)O[C@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2 238775998 WZARJDNCMPIIMI-CHWSQXEVSA-N 318.413 4.530 0 1 DJAF Cc1cccc(-c2ccccc2)c1-c1nc2cc(F)cnc2[nH]1 586878922 MQJWTUSHUNWKHH-UHFFFAOYSA-N 303.340 4.739 0 1 DJAF Fc1cccc(C2(F)CC(c3nc4ccc(F)c(F)c4[nH]3)C2)c1 587131774 SWTIWLODTWJZSQ-UHFFFAOYSA-N 320.289 4.723 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)([C@H](C)CCC)CC2=O 587489961 QCOZISACLOUONJ-BFUOFWGJSA-N 304.430 4.895 0 1 DJAF CCOc1cccc(-c2cn3c(-c4ccsc4)cnc3cn2)c1 1857597800 YXGJOBSAIHGFFL-UHFFFAOYSA-N 321.405 4.524 0 1 DJAF Fc1ccc([C@H](c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 5974738 VCCSUYJQNJEZSO-HXUWFJFHSA-N 317.367 4.655 0 1 DJAF COc1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1 40847971 ULEBCRGEKVRIAM-UHFFFAOYSA-N 323.339 4.941 0 1 DJAF c1ccc(-c2[nH]c3ccccc3c2C2C[C@@H]3CC[C@@H](C2)N3)cc1 101234617 CSPMIMZHBXUYLQ-IRXDYDNUSA-N 302.421 4.833 0 1 DJAF Oc1cccc([C@@]23CCCN(CCc4ccccc4)[C@H](CC2)C3)c1 101798264 NFAYGIAJXMVMNW-IRLDBZIGSA-N 321.464 4.521 0 1 DJAF Cc1cc2c(cc1O)[C@H](COC(=O)C(C)C)CC[C@H]2C(C)C 238751270 PQXRLWDKNRFMOK-GJZGRUSLSA-N 304.430 4.517 0 1 DJAF Cc1cccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c12 586895072 NMFAARBZQZKDRY-UHFFFAOYSA-N 314.388 4.698 0 1 DJAF COc1ccc2nc(-c3nc4cc(Cl)ccc4[nH]3)sc2c1 587034068 CPLIKAOUQCNBAY-UHFFFAOYSA-N 315.785 4.502 0 1 DJAF Clc1cccc(Cl)c1[C@H]1C[C@H]1c1nc2cnccc2[nH]1 587051856 UOJHZKYXFRVXLG-DTWKUNHWSA-N 304.180 4.536 0 1 DJAF Clc1ccc2c(c1)C[C@@H](c1nc3ccc4c(c3[nH]1)CCCC4)O2 587081106 SEWSWGMHGSENFF-KRWDZBQOSA-N 324.811 4.771 0 1 DJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(O)cc2[nH]1 587113904 OMUCZXXWRNMYFK-JTQLQIEISA-N 320.314 4.634 0 1 DJAF Fc1ccc2[nH]c(-c3nc4ccnc(Cl)c4[nH]3)c(Cl)c2c1 587175122 QIBBKEDJZMKINI-UHFFFAOYSA-N 321.142 4.552 0 1 DJAF CO[C@@H]1C[C@@H](c2ccccc2)Cc2c1nc1cccc3c1c2CC3 587214170 MJEYKHAFYSJJSK-OXJNMPFZSA-N 315.416 4.751 0 1 DJAF CC[C@@]1(c2ccc(Cl)cc2)CC(=O)c2cc(C)cc(N)c2O1 587377105 GZCDYHKSPUEAQD-SFHVURJKSA-N 315.800 4.501 0 1 DJAF COc1cc2c3c(c1)OC1(CCCCCCCCC1)[C@@H](C2)C3=O 587448180 ZXPGFETWPFIPLX-INIZCTEOSA-N 314.425 4.706 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1cccc(Cl)c1 587633244 WMJCBUOHMRMRIF-UHFFFAOYSA-N 302.736 4.521 0 1 DJAF Cc1c(-c2c(F)cccc2Cl)[nH]c2c(C(=O)O)cccc12 587637448 JEAPTJAQGIGVDE-UHFFFAOYSA-N 303.720 4.634 0 1 DJAF CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c(C(=O)OC)c2c1 587643095 BBCPAVIXSYZVCZ-LBPRGKRZSA-N 308.381 4.530 0 1 DJAF COc1ccccc1-c1ccc(-c2nc3nccc(C)c3[nH]2)cc1 587931686 MGBQBEPXDKEQAZ-UHFFFAOYSA-N 315.376 4.609 0 1 DJAF CCC[C@H](C)[C@@]1(c2ccccn2)NCCc2c1sc(C)c2C 963024402 NEMXJWAWRFNJEG-DJJJIMSYSA-N 314.498 4.585 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C=O)CC(=O)O 14619180 URGHRZVTTBFQLL-OIGVQNGMSA-N 320.473 4.855 0 1 DJAF biogenic Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2F)s1 95592771 HYJPNXNZGSTEPA-UHFFFAOYSA-N 300.354 4.941 0 1 DJAF Cc1c(Cl)ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c12 587138906 BBWNAUTUHJIITB-UHFFFAOYSA-N 324.733 4.727 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]1C(C)(C)C)CC2=O 587481506 MOWFQWGHFHSVQQ-VQIMIIECSA-N 302.414 4.505 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(C)cc(C)c2[nH]1 587932769 ZJFYXZAGSXUWEH-FOIQADDNSA-N 306.409 4.634 0 1 DJAF FC(F)[C@@]1(CCc2ccccc2)NCCc2cccc(Cl)c21 963381795 YMQKSQHCZJDDJH-SFHVURJKSA-N 321.798 4.579 0 1 DJAF C[C@](O)(c1ccccc1)c1nc(/C=C/c2ccccc2)cs1 61903888 GMVCCLPPAITUKR-HYSAVQALSA-N 307.418 4.569 0 3 DJAF CC[C@@]1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O 3941837 VCKVLWJRJQKJIE-NRFANRHFSA-N 317.388 4.666 0 1 DJAF O=C(O)c1ccccc1/C=C/c1nc2cc3ccccc3cc2[nH]1 586880795 SFLQHBIJYWOSSM-MDZDMXLPSA-N 314.344 4.585 0 1 DJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(Cl)cc(F)c3[nH]2)cc1 586894270 ZMIHYDBIYINHLM-QLJPJBMISA-N 318.779 4.501 0 1 DJAF C[C@@H]1CCc2sc(-c3nc4c(ccc5ncccc54)[nH]3)cc2C1 587033610 KNUQAJPLNQXGGU-LLVKDONJSA-N 319.433 4.964 0 1 DJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)cc1O 587534690 XGUBTZLGNUCOFN-FQEVSTJZSA-N 322.404 4.594 0 1 DJAF CC(C)(C)Oc1ccc(O)n1-c1ccc(O)c(-c2ccccc2)c1 587927769 XZMSIAQSXLKXHM-UHFFFAOYSA-N 323.392 4.733 0 1 DJAF CCCCCCOc1cc(C)c(C(=O)CC[N@@]2C[C@@H]2C)c(C)c1 1857534374 WGCCZKHMIDCARA-UWJYYQICSA-N 317.473 4.539 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@]2(C)[C@@H]1C 2356459379 JXWIRRRZGAWCPK-MXHNKVEKSA-N 316.441 4.617 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]12)[C@H](CO)O3 2356566387 GEUNSGFFCXHJOE-SLBIIXIFSA-N 306.490 4.549 0 1 DJAF COc1ccc(C2=C[C@@H](C)OC(c3ccc(OC)cc3)=C2)cc1 2356846418 ONUSLQRSEGZAKO-CQSZACIVSA-N 308.377 4.547 0 1 DJAF Brc1ccc(/C=N/c2nc3ccccc3s2)cc1 3159507 MURIVGHZCAKUGQ-CXUHLZMHSA-N 317.211 4.809 0 1 DJAF COc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2C=O)cc1 3675514 PNYLORXTNNMTSZ-UHFFFAOYSA-N 307.393 4.954 0 1 DJAF CCOc1ccc(-n2c(C)c3c(C)nnc(C4CC4)c3c2C)cc1 28758495 OXJKHAQJZNSAJY-UHFFFAOYSA-N 321.424 4.622 0 1 DJAF FC(F)(F)c1ccc(Nc2ncc(Br)s2)cc1 34987511 DUZSVOIDXYBLLA-UHFFFAOYSA-N 323.137 4.668 0 1 DJAF COc1ccc2cc1Oc1ccc(cc1)CC[C@H](O)CCCC2 139771881 QLKCMOKBCQLACF-QGZVFWFLSA-N 312.409 4.507 0 1 DJAF CC[C@@]1(C)C[C@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1 586893807 YUSZOLDDROLQFA-IYQDAUBNSA-N 315.161 4.507 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCc1ccc(C)c(C)c1)O2 587406668 UAXNHEDMMOARGN-QGZVFWFLSA-N 323.436 4.551 0 1 DJAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 587960775 BOUQHTSHMRYUSD-UONOGXRCSA-N 320.392 4.513 0 1 DJAF CC/C(=C/c1nc2cc(OC)c(OC)cc2[nH]1)c1ccc(C)cc1 587966650 KDQMDXXCMIILCJ-UVTDQMKNSA-N 322.408 4.839 0 1 DJAF c1csc(-c2cc(NC34CC5CC(CC(C5)C3)C4)no2)c1 653707859 ZPSGDHGAQWNPIF-UHFFFAOYSA-N 300.427 4.784 0 1 DJAF CC(=CCO)CC[C@@H]1[C@@H]2CCCC(C)(C)[C@@]2(C)CC[C@@]1(C)O 2356648787 PSLCTZOBRFAUNH-KVPLUYHFSA-N 308.506 4.699 0 1 DJAF Cc1ccc2ccccc2c1[C@H](O)c1nc(-c2ccccc2)c[nH]1 61895903 UXEUZHORDAEVSE-FQEVSTJZSA-N 314.388 4.620 0 3 DJAF C[C@@]1(c2ccc(Cl)cc2)ON=C(c2ccccc2Cl)O1 40379406 JKVCATMTDJYIAG-HNNXBMFYSA-N 308.164 4.575 0 1 DJAF CCOC(=O)[C@@H](C)c1ccc2c(c1)C(=O)C[C@H]2C1CCCCC1 169321519 QIMXCJFLQAXXGH-GUYCJALGSA-N 314.425 4.604 0 1 DJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586889829 NBOJJDRJIUDEAA-OQPBUACISA-N 313.626 4.882 0 1 DJAF Cc1ccc2c(ccc3[nH]c(-c4cc5c(s4)CCC5)nc32)n1 587036474 CHJFQXKJCWSLBR-UHFFFAOYSA-N 305.406 4.637 0 1 DJAF Clc1ccc(C2(c3nc4ccc(Cl)nc4[nH]3)CCC2)cc1 587074875 DZTZDEKNONHDEU-UHFFFAOYSA-N 318.207 4.735 0 1 DJAF COc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1Cl 587162353 WGIGPCSXLAIMDE-NEPJUHHUSA-N 316.763 4.635 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](C(C)C)CC1)O2 587402841 AIYSDMSTEPSYTI-LIRRHRJNSA-N 301.430 4.518 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](CC)([C@H]1CC1(C)C)CC2=O 587479355 DCKJAPPUKLZOBL-QFBILLFUSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(CCCC(C)C)CC2=O 587487586 FOQYLDULZCNQHX-LJQANCHMSA-N 304.430 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(C(C)C)CC2=O 587490096 ROIGBNZRWOLGTC-OAQYLSRUSA-N 324.420 4.861 0 1 DJAF CCC[C@@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(C)C 587954726 DRFVXDHLMZJMSH-SSDOTTSWSA-N 320.746 4.516 0 1 DJAF Cc1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccccc2)c1 1857604281 CZJISVOVARFHLM-UHFFFAOYSA-N 318.372 4.939 0 1 DJAF CC1=C[C@H](O)CC(C)=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC1 2356560230 QIGQVUVPATYGMN-NMLBUPMWSA-N 306.490 4.617 0 1 DJAF Cc1cccc(NC(=O)Nc2ccc(-c3ocnc3C)cc2)c1 13490407 DLMYCCWASJWZCC-UHFFFAOYSA-N 307.353 4.602 0 1 DJAF CN1[C@H]2CC[C@@H]1[C@H](Cc1ccccc1)C[C@@H]2Cc1ccccc1 28528350 IVOKVSCIEVHNAL-COPRSSIGSA-N 305.465 4.571 0 1 DJAF COc1cc2c(cc1Cl)C(c1cccc(Cl)c1F)=NCC2 49048862 CBQQSSIKINIQJI-UHFFFAOYSA-N 324.182 4.535 0 1 DJAF CC(=O)c1ncc(Sc2cccc(Cl)c2Cl)s1 223798567 OQLWPGNJUFXQAH-UHFFFAOYSA-N 304.223 4.804 0 1 DJAF Fc1ccc2c(-c3nc4cnc5ccccc5c4[nH]3)coc2c1 587175407 RUEUANZGCNDIOQ-UHFFFAOYSA-N 303.296 4.663 0 1 DJAF O=C(c1cc(-c2ccccc2)on1)c1coc2ccc(Cl)cc12 587278656 QHQJZTCLUDCQNY-UHFFFAOYSA-N 323.735 4.972 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)C1CCCC1)CC2=O 587489951 PZXIYNUIKWPTLN-XIKOKIGWSA-N 302.414 4.505 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3cncc(C)c3[nH]2)cc1 587565988 YTGJKKIVULXFNN-UHFFFAOYSA-N 309.413 4.533 0 1 DJAF Cc1c(-c2cc(Br)ccc2O)[nH]c2cccc(F)c12 587632229 HGKLVKLANGZMRI-UHFFFAOYSA-N 320.161 4.751 0 1 DJAF CCOc1ccc(OCC)c(-c2nc3cccc(Cl)c3[nH]2)c1 587778705 PVRYQHGOLKTCBV-UHFFFAOYSA-N 316.788 4.681 0 1 DJAF Cc1cc2nc(COC/C=C/c3ccccc3)[nH]c2cc1Cl 587780591 FBEWVOQGJFFBGK-VMPITWQZSA-N 312.800 4.755 0 1 DJAF COc1ccc2cc([C@@H](C)c3nc4cncc(C)c4[nH]3)ccc2c1 587934623 KHRHAVXPRAECFR-CYBMUJFWSA-N 317.392 4.580 0 1 DJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(C)nc(C)cc2[nH]1 587952463 RLWDXRIDXIONOQ-WPGHFRTFSA-N 301.434 4.621 0 1 DJAF CC/C(=C\c1nc2ccc([C@@H](N)N=O)cc2[nH]1)c1ccc(C)cc1 587965999 FRZJPYMLQAAOGP-BPOBUFBUSA-N 320.396 4.546 0 1 DJAF COC(=O)C=Cc1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1 2356446658 DKDGLQSOIBOYQO-UHFFFAOYSA-N 314.425 4.596 0 1 DJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CC[C@]1(C)C(C)=CCC[C@H]1C 2356451335 BYJYGZSPMBBOKE-LSTHTHJFSA-N 318.457 4.677 0 1 DJAF Cc1[nH]c2ccc(Cl)c(Cl)c2c(=O)c1-c1ccccc1 64541073 DILJUPURQPDRBI-UHFFFAOYSA-N 304.176 4.810 0 1 DJAF O=C1c2ccccc2OC[C@H]1c1ccc(Oc2ccccc2)cc1 84619299 GREDYFUGHQHSQQ-IBGZPJMESA-N 316.356 4.838 0 1 DJAF Cc1cccc([C@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 100834331 QUZUHAATFXSDLK-CIAFKFPVSA-N 321.464 4.726 0 1 DJAF Cc1cc2nc(-c3cc(F)cc(Br)c3)[nH]c2cc1F 587160877 HSOIGRBCGYDAGU-UHFFFAOYSA-N 323.140 4.579 0 1 DJAF O=C(c1c(F)ccc(F)c1F)c1coc2ccc(Cl)cc12 587277808 DCILQCHMQFDGGM-UHFFFAOYSA-N 310.658 4.735 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1CCC(C)C)O2 587404985 IILOEKKWUGAMDD-KUHUBIRLSA-N 301.430 4.518 0 1 DJAF O=C1C[C@@H]([C@H]2CCc3ccccc32)Oc2c1ccc1c2CCCC1 587526771 RZYHLQFOMYQEPY-RXVVDRJESA-N 318.416 4.629 0 1 DJAF Clc1cccc(-c2csc(-c3ccc4c(c3)OCO4)n2)c1 587921378 VEMZNAQFMQMRDG-UHFFFAOYSA-N 315.781 4.859 0 1 DJAF CC(C)=CCC/C(C)=C/COc1cc2ccc(=O)oc2cc1O 653799648 DASLKHSZHYLMDH-NTEUORMPSA-N 314.381 4.570 0 1 DJAF C[C@@H](c1ccco1)N(Cc1ccco1)C(=O)Nc1ccccc1 262776 YZCQJHXRIWFKSH-AWEZNQCLSA-N 310.353 4.668 0 3 DJAF CNc1nc(-c2ccc(C(C)(C)C)cc2)nc2ccc(C)cc12 26655051 DLOGGAOBKFAVEP-UHFFFAOYSA-N 305.425 4.944 0 1 DJAF COc1ccc2cc([C@H](C)C(=O)OCCC(C)(C)C)ccc2c1 49112500 LFMBWAUXQZDEPK-AWEZNQCLSA-N 314.425 4.931 0 1 DJAF CN1[C@H]2Cc3ccccc3[C@@](C)(C2)C[C@]1(C)Cc1ccccc1 100804790 WPWPWUOESNURAZ-BVSLBCMMSA-N 305.465 4.596 0 1 DJAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4Cc5occc5C[C@@]43C)[C@H]1CC[C@@H]2O 169319651 UUIOUWUAYNUKCZ-JTMBTRGLSA-N 314.469 4.598 0 1 DJAF COc1cccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c12 586897606 GSXXFQZLDAXBLZ-UHFFFAOYSA-N 316.360 4.611 0 1 DJAF CC(C)CC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820671 PYMMDCZFMVTGRL-GWCFXTLKSA-N 314.242 4.600 0 1 DJAF CC(=O)OCC=Cc1ccc(OCC=C(C)CC=C(C)C)cc1 2356713683 OTMMVLLHBWKTRV-UHFFFAOYSA-N 314.425 4.944 0 1 DJAF CCCc1nc2nc(-c3ccccc3)nc(-c3ccccc3)c2[nH]1 13686538 LIJDFWULFIYULY-UHFFFAOYSA-N 314.392 4.639 0 1 DJAF in-vivo C=C(c1cc(Cl)ccc1OCc1ccc(C)cc1)n1ccnc1 28766239 RXYLMHRPAZCVTR-UHFFFAOYSA-N 324.811 4.943 0 1 DJAF FC(F)(F)c1ccc2c(NCCc3ccccc3)ccnc2c1 45227967 NEBWLMNGKMQFSO-UHFFFAOYSA-N 316.326 4.908 0 1 DJAF c1ccc(C(Cn2ccnc2)(c2ccccc2)c2ccccc2)cc1 66112094 XJIOQTLPOYOEEQ-UHFFFAOYSA-N 324.427 4.918 0 1 DJAF C/C=C/COc1cc(-n2nc(C)c(C)c2C)c(F)cc1Cl 103192270 HICYLVKOEQNRQD-AATRIKPKSA-N 308.784 4.545 0 1 DJAF O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1 145456966 AEVZHVGLPFJZFD-UHFFFAOYSA-N 321.464 4.604 0 1 DJAF COc1cc2nc([C@@H](C)SCc3ccccc3)[nH]c2cc1C 586962255 CSWOOUYTQJWGPQ-CYBMUJFWSA-N 312.438 4.874 0 1 DJAF Cc1ccc2c3c(c4c(nc13)CSCC4)-c1ccccc1C2=O 587102517 WPLPNPFELYTQLQ-UHFFFAOYSA-N 317.413 4.544 0 1 DJAF CSc1scc2c1-c1nc3cccc4c3c(c1CC2)CC4 587360506 OEJWBERFYMQOGI-UHFFFAOYSA-N 309.459 4.882 0 1 DJAF CCCc1c(O)ccc2c1O[C@](C)(CCc1ccccc1)CC2=O 587489171 NDCDCILCRWIJHT-OAQYLSRUSA-N 324.420 4.701 0 1 DJAF CC(C)=CCOc1cccc(NC(=O)Nc2ccc(F)cc2)c1 1772618428 DGQIFRPNDQGOFQ-UHFFFAOYSA-N 314.360 4.815 0 1 DJAF CCCCCC[C@H](C)COC(=O)C=Cc1ccc(OC)cc1 2356798579 SRFIBLWSNJTDAV-INIZCTEOSA-N 304.430 4.858 0 1 DJAF O=C(Nc1ccccc1)[C@H]1CCCCC1=CCc1ccccc1 13407549 IHYKLLGXCYWZBO-FQEVSTJZSA-N 305.421 4.984 0 1 DJAF biogenic CC(C)c1ccc(O[C@@](C)(CO)Cc2ccc(Cl)cc2)cc1 13604884 GJPUOIZXAUMPFB-LJQANCHMSA-N 318.844 4.836 0 1 DJAF Cn1c(/C=C/c2ccc(Br)cc2)nc2ccccc21 28648579 ZWVWBDCEJOBCKF-DHZHZOJOSA-N 313.198 4.506 0 1 DJAF C=C(c1ccccc1O[C@H](C)c1ccc(OC)cc1)n1ccnc1 28765503 WECUDKAHIZNMMA-MRXNPFEDSA-N 320.392 4.551 0 1 DJAF O=C(O)CCCCCC[C@H]1[C@@H](c2cccnc2)[C@H]2CC[C@@H]1C2 29474749 SMSRXWFVIGHRDT-LORHWOILSA-N 301.430 4.637 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2ccc(OCC)cc2)n1 72185747 NEPGJTULIZNBTR-OAHLLOKOSA-N 316.445 4.799 0 1 DJAF CCCCC[C@H](O)CC(=O)CCc1cc(C(C)C)c(O)cc1C 73197513 XTEBBAYOONBWNV-KRWDZBQOSA-N 320.473 4.657 0 1 DJAF CC[C@@H](C)Nc1cc(Oc2ccc(OC)c3ccccc23)ncn1 82067578 ZUIXNFLMSYJLMB-CYBMUJFWSA-N 323.396 4.641 0 1 DJAF CN([C@H]1CCCc2ccccc21)[C@H]1CCC(=O)c2ccccc21 253681538 APMAKBMWYBLDKA-PMACEKPBSA-N 305.421 4.714 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C=C(C(C)C)CC1 2356396419 KIEHDNJPINPWIM-YSTOQKLRSA-N 306.490 4.617 0 1 DJAF COC(=O)C=Cc1ccc(OCC=C(C)CCC=C(C)C)cc1 2356489126 KSSYIBXTLHIBBX-UHFFFAOYSA-N 314.425 4.944 0 1 DJAF C[C@@H]1C[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]21C 2356708494 RQHXQDMMFYGKGP-IJYHREFJSA-N 304.474 4.976 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 2356863138 VDTYGZQTXPZLNA-RARDXLECSA-N 320.473 4.569 0 1 DJAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4557293 AURFZBICLPNKBZ-GLRWHWIHSA-N 318.501 4.595 0 3 DJAF CC(C)[C@@H]1SC(Nc2ccc(C3CCCCC3)cc2)=NC1=O 28826736 KCPXXPAUXJLANH-INIZCTEOSA-N 316.470 4.800 0 1 DJAF Oc1ccc(C2=C(c3ccccc3)Cc3cc(O)ccc32)cc1 29470644 WZVJSNUUISJCCG-UHFFFAOYSA-N 300.357 4.613 0 1 DJAF C/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC[C@](C)(O)/C=C/C1 34294880 AQVHYEBSJKJJQJ-MRQROYJQSA-N 304.474 4.704 0 1 DJAF Cn1c(-c2ccccc2)cc2c(Nc3cccc(O)c3)nccc21 74386925 MWKOSPFGKOPFQL-UHFFFAOYSA-N 315.376 4.690 0 1 DJAF COc1ccc(C(=O)c2sc3ccccc3c2Cl)cc1 144720864 QLHLCGOJBPWRLP-UHFFFAOYSA-N 302.782 4.794 0 1 DJAF Cc1cc(O)cc2c1CC(c1ccc(O)cc1)=C2c1ccccc1 165887396 KXVQYSIZQKFFIZ-UHFFFAOYSA-N 314.384 4.921 0 1 DJAF in-vitro C/C1=C/CC[C@@](C)(O)/C=C\[C@H](C(C)C)C/C=C(/C)CC(=O)C1 195142676 QZVGSTYTRPBOKT-OFNFCRKKSA-N 304.474 4.992 0 1 DJAF CC[C@]1(/C=C(C)/C=C/c2ccccc2)OC(=O)[C@H](C)[C@@H]2[C@H](C)[C@@H]21 238733288 QMYSZGIYXFGVDV-RVFMQVMDSA-N 310.437 4.870 0 1 DJAF Cc1ccc2c(ccc3nc([C@@H]4C[C@H]4c4cccc(F)c4)[nH]c32)n1 587161183 LEABEZGLWHGNTA-JKSUJKDBSA-N 317.367 4.830 0 1 DJAF CC(C)(c1ccccc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522760 GXWSVIVUNXEFIV-HXUWFJFHSA-N 320.432 4.877 0 1 DJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CC=CCC2)N1 587822226 JHSRIHZQGXZJTJ-UVWXRNBGSA-N 324.237 4.520 0 1 DJAF COc1ccc2cc([C@@H](C)c3nc4cccc(O)c4[nH]3)ccc2c1 587933969 BVPWKBOOSHIOMN-GFCCVEGCSA-N 318.376 4.582 0 1 DJAF C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@H]1CCc1ccccc12 82056254 WZTOFZUQULCBTG-KNKQGSTJSA-N 320.432 4.916 0 3 DJAF in-vitro C/C1=C/C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC/C(C)=C\CC1 14921850 NPSBLVCLWPSNIZ-AJVLSZMJSA-N 304.474 4.944 0 1 DJAF CCCCN1Cc2ccccc2[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 26831199 DGRUDVRTDQJRHK-IRLDBZIGSA-N 316.448 4.840 0 1 DJAF COc1ccc2cc1Oc1ccc(cc1)CCCC[C@@H](O)CC2 36451989 ZXPVKUBEBYQWHR-QGZVFWFLSA-N 312.409 4.507 0 1 DJAF Cc1cc(C)c(CSc2ccc(-c3ccccn3)nn2)c(C)c1 72124556 XWCDXKATHZTOQA-UHFFFAOYSA-N 321.449 4.756 0 1 DJAF O=C(NCc1ccccc1)N1c2ccccc2Oc2ccccc21 95577518 AMPGXADARHMNHS-UHFFFAOYSA-N 316.360 4.840 0 1 DJAF OCc1cc2c(o1)c1ccccc1n2Cc1ccccc1Cl 96917224 FTAVRFWLDRLURH-UHFFFAOYSA-N 311.768 4.582 0 1 DJAF O=c1cc(-c2ccc(-c3ccccc3)cc2)oc2cccc(O)c12 96922783 BBQATSUGRGRBBM-UHFFFAOYSA-N 314.340 4.833 0 1 DJAF O=C(O)CCCC/C=C\C[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1c1cccnc1 100021776 NRVPPQKYPDXKRA-TYEBIFHPSA-N 313.441 4.803 0 1 DJAF COc1cccc([C@H](C)Nc2cc(-c3ccccc3)nc(C)n2)c1 205345437 ZAVLUBLYQDYIRO-AWEZNQCLSA-N 319.408 4.634 0 1 DJAF Cc1ccc(O[C@@H](CC2CNC2)c2ccc(Cl)c(F)c2)cc1 299838643 NFVMXEOTEJTNLP-SFHVURJKSA-N 319.807 4.517 0 1 DJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(Cl)c(C)c3[nH]2)cc1 586891768 VOCDLTSNAVFXQP-PIGZYNQJSA-N 314.816 4.670 0 1 DJAF Cc1cc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2cc1Cl 586898611 PZZNCZPWHBUMEP-UHFFFAOYSA-N 312.800 4.776 0 1 DJAF CCc1cc(OCc2nc3cc(F)c(F)cc3[nH]2)ccc1Cl 587052847 PMQYHDWSDMOORW-UHFFFAOYSA-N 322.742 4.636 0 1 DJAF COc1cc2c3c(c1)O[C@@](CCC(C)C)(C(C)(C)C)[C@@H](C2)C3=O 587444521 TZXRLLZQBFSRRJ-MGPUTAFESA-N 316.441 4.664 0 1 DJAF O=C1C[C@H](c2ccsc2Cl)Oc2c1ccc1c2CCCC1 587532595 QWWXIJLUWWUDBO-OAHLLOKOSA-N 318.825 4.987 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cccc(Cl)c2[nH]1 587932664 XRIXCUYSWZFFON-KPZWWZAWSA-N 312.800 4.670 0 1 DJAF Cc1ccccc1-c1ccc(Cc2nc3cccc(O)c3[nH]2)cc1 587959480 NRHXHBMAXADVPU-UHFFFAOYSA-N 314.388 4.835 0 1 DJAF C[C@@H]1CCC[C@@H](C)N1C(=S)Sn1ccc2ccccc21 1857556371 NBBGKAOCTLNVIZ-CHWSQXEVSA-N 304.484 4.685 0 1 DJAF CC1=CCC[C@](C)(O)C=C[C@@H](C(C)C)CC=C(C)CC(=O)C1 2356447404 QZVGSTYTRPBOKT-ICSRJNTNSA-N 304.474 4.992 0 1 DJAF C[C@@H]([C@@H]1C[C@H]2CC[C@@H]1C2)n1c(-c2ccsc2)n[nH]c1=S 199402269 HXXBNPAOIOTHAP-KQXIARHKSA-N 305.472 4.666 0 3 DJAF CSCSc1cc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1 5882172 CCFCAWLPLYLQBS-UHFFFAOYSA-N 319.495 4.502 0 1 DJAF in-vivo COc1cc(O)cc(C/C=C(\C)CCC=C(C)C)c1C(C)=O 15120564 JUCDMGAOGQOSAG-NTEUORMPSA-N 302.414 4.839 0 1 DJAF endogenous,in-man O=P(O)(O)[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 26838278 WHSGTICTSSPXAG-LJQANCHMSA-N 324.316 4.621 0 1 DJAF C(=C/[C@H]1CCCN(CCCOc2ccccc2)C1)\c1ccccc1 29310491 ZWINYGIASUUVGM-IBUXMESJSA-N 321.464 4.881 0 1 DJAF CC(C)(CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O 41567617 WKDYWFYYJXEQNF-UHFFFAOYSA-N 314.381 4.749 0 1 DJAF Cc1ccccc1CNCc1coc(-c2ccccc2Cl)n1 72103355 XUPWZAUFUIFZKD-UHFFFAOYSA-N 312.800 4.593 0 1 DJAF CC[C@@H](NCc1coc(-c2ccc(F)cc2)n1)c1ccccc1 72185685 UETAEOKKUJZYBP-GOSISDBHSA-N 310.372 4.722 0 1 DJAF CCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O 95591748 STNXFUFGUJRZHY-UHFFFAOYSA-N 315.413 4.659 0 1 DJAF c1ccc(CN[C@H]2CC[C@H](c3c[nH]c4ccccc43)CC2)cc1 100807619 CVIYUDXPBSTXOK-HDICACEKSA-N 304.437 4.984 0 1 DJAF Cc1cccc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169700109 HEDRADRXHRAUPJ-UHFFFAOYSA-N 316.404 4.867 0 1 DJAF CC(C)(C)C1=NN(c2ccc(F)cc2)[C@H](c2ccc(O)cc2)C1 299832763 STZYGAWACKKVRL-KRWDZBQOSA-N 312.388 4.885 0 1 DJAF COc1ccc2c(c1)SCc1cnc(Nc3ccccc3)nc1-2 473145200 NVEZMSZXHKLMSX-UHFFFAOYSA-N 321.405 4.502 0 1 DJAF Fc1ccc2[nH]c3c(c2c1)-c1nc2cccc4c2c(c1CC3)CC4 587214019 VASFESOZYHNXCD-UHFFFAOYSA-N 314.363 4.719 0 1 DJAF CC(C)c1c(CC(=O)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587628872 SOBGCKOFTVGVKF-UHFFFAOYSA-N 321.701 4.758 0 1 DJAF Cc1ccc(CC[C@@H]2NCCc3c(Cl)cc(Cl)cc32)cn1 963114929 YFRKGZVEZNRFBI-KRWDZBQOSA-N 321.251 4.516 0 1 DJAF CN(C)CCCN1c2cc(Cl)ccc2Sc2sccc21 26962032 QMHLTCUGUGDPGC-UHFFFAOYSA-N 324.902 4.956 0 1 DJAF CN1C(c2ccccc2)=N[C@@H](c2ccccc2)Cc2ccccc21 27407811 ROPFPNCDXRTEDY-HXUWFJFHSA-N 312.416 4.867 0 1 DJAF C1=C(c2ccccc2)[C@@H](NCCc2ccccc2)[C@H]2CC[C@@H]1C2 27656252 CBLHFUXAJZAODA-CBQOVEMMSA-N 303.449 4.701 0 1 DJAF CCCCC[C@@H](C)NCc1nc(-c2ccccc2F)oc1C 72184276 VBEKLOYMDPYLET-CYBMUJFWSA-N 304.409 4.848 0 1 DJAF Oc1ccc(-c2c(-c3cc(O)cc(O)c3)oc3ccccc23)cc1 95557088 YPOKRWTXDPUPLG-UHFFFAOYSA-N 318.328 4.884 0 1 DJAF CCCCC[C@@H]1/C=C/[C@@H]2CCC(=O)[C@@H]2C/C=C/CCCC(=O)O1 169290077 PQCNSZMJCICDHV-UUNSEDAESA-N 318.457 4.760 0 1 DJAF Cc1ccc([C@@H]2NN=C(c3ccc(Cl)cc3Cl)S2)cc1 169693181 PBGJEFPBNDGJTA-CQSZACIVSA-N 323.248 4.999 0 1 DJAF Fc1ccc2c(c1)C[C@@H](c1nc3cc4ccccc4cc3[nH]1)O2 587174789 SLFBVBCHBHQTRV-SFHVURJKSA-N 304.324 4.531 0 1 DJAF CC1(C)[C@H]2Cc3c(nc4cccc5c4c3-c3ccccc3C5=O)[C@H]21 587206573 FHIYGSYCWFWNCW-KXBFYZLASA-N 311.384 4.742 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@H](C)Cc1ccccc1)CC2=O 587490166 RXXABDARCYWZMR-JLTOFOAXSA-N 324.420 4.557 0 1 DJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2c(C)ccc(C)c2[nH]1 587925580 CYYDBIYAMLGNQM-OAHLLOKOSA-N 324.424 4.739 0 1 DJAF CCCCCCOc1cc(C)c(C(=O)CC[N@]2C[C@@H]2C)c(C)c1 1857534372 WGCCZKHMIDCARA-LAUBAEHRSA-N 317.473 4.539 0 1 DJAF COc1cc(C(C)=CC=CC=CC=Cc2ccco2)oc(=O)c1C 2356620584 XVSFUQXNRYVANI-UHFFFAOYSA-N 324.376 4.779 0 1 DJAF CC[C@@H](C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2 2356694172 WZARJDNCMPIIMI-OLZOCXBDSA-N 318.413 4.530 0 1 DJAF CC=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC[C@@H](O)[C@]23C)O1 2356780033 JBQIJRIILPMQRP-ADXOPFBHSA-N 306.490 4.714 0 1 DJAF Cc1ccc(COC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1 26647225 LCRXXKHMSFIKQX-UHFFFAOYSA-N 318.372 4.725 0 1 DJAF Cn1c(-c2ccccc2Cl)nnc1-c1ccc(F)cc1Cl 29043657 IYJZNIQXCCQOQI-UHFFFAOYSA-N 322.170 4.595 0 1 DJAF CCOC(=O)c1ccc(NC/C=C/c2ccc(Cl)cc2)cc1 29203420 HXQFTGAQGZLZKV-ONEGZZNKSA-N 315.800 4.642 0 1 DJAF CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 34657843 DRKAKFBYYINMJL-UHFFFAOYSA-N 301.748 4.685 0 1 DJAF COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[C@@H](C)C(C)=C2 49050032 HCDYEUTVLWYHQC-RBZFPXEDSA-N 310.393 4.594 0 1 DJAF CC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)CCN(C)[C@H]12 53173660 NUWYFFDZPIGJJO-RTWAWAEBSA-N 310.485 4.729 0 1 DJAF in-vivo Cc1cccc(-c2nc(CN[C@@H](C)CCCC(C)C)co2)c1 72103825 KIPCMUUFADHWDN-INIZCTEOSA-N 300.446 4.954 0 1 DJAF Clc1ccccc1-c1cnc(Nc2ccc3[nH]ncc3c2)o1 96905698 LFMYWIXERQVMCC-UHFFFAOYSA-N 310.744 4.615 0 1 DJAF Cc1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2cc1Cl 586885720 NNKQTEHYRJGDPS-KUHUBIRLSA-N 308.812 4.896 0 1 DJAF CC(C)Oc1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587174059 FAVKFBSMIUSRJA-UHFFFAOYSA-N 323.371 4.561 0 1 DJAF Fc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1N1CCCC1 587210849 XCBKIESSUBSHQF-UHFFFAOYSA-N 318.395 4.740 0 1 DJAF COc1cccc(CCc2nc3cccc(C(C)(C)C)c3[nH]2)c1 587932516 YZZDGPCZOBDPQS-UHFFFAOYSA-N 308.425 4.654 0 1 DJAF Cc1sc2c(c1C)CCN[C@@H]2c1c(Cl)[nH]c2ccccc12 963025746 OVLQLCDJPPCFJF-OAHLLOKOSA-N 316.857 4.735 0 1 DJAF COC[C@]1(O)C2(CCCC2)[C@H]2CC[C@@]1(C)[C@@]2(C)C1CCCCC1 2356354281 XMUPDNDAPQJFTD-VNYTWHDVSA-N 320.517 4.941 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3CO[C@H](O)[C@@H]3[C@H]21 2356391756 CHAVWXSUVDIUSK-UVBQOVKKSA-N 302.458 4.616 0 1 DJAF CCCOC(=O)Oc1nc(-c2ccccc2)sc1CCC 13822625 HLDFRGGMHXZOIZ-UHFFFAOYSA-N 305.399 4.688 0 1 DJAF O=C(CSc1ccccc1Nc1ccccc1)C(F)(F)F 13859404 XVPCSUHGTMGLFG-UHFFFAOYSA-N 311.328 4.654 0 1 DJAF C[C@H](c1ccccc1)n1cnnc1-c1cccc(Cl)c1Cl 28898146 NJTYIEGTHYCFOZ-LLVKDONJSA-N 318.207 4.861 0 1 DJAF CC(C)Oc1ccc(-c2csc3c2-n2cccc2C3=O)cc1 29234299 LQXQQOXGSZFVOL-UHFFFAOYSA-N 309.390 4.537 0 1 DJAF O=C(Nc1cccc(Cl)c1)Nc1cccc2ccc(O)cc12 71334144 UKSPICJTNWQCOC-UHFFFAOYSA-N 312.756 4.843 0 1 DJAF Clc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1 84620091 CDYAULNOJRPJMB-UHFFFAOYSA-N 305.768 4.741 0 1 DJAF Clc1cc(Sc2ccccc2)cc2c3c(oc12)CCNC3 143503815 TUIJQBGXMOKOJT-UHFFFAOYSA-N 315.825 4.883 0 1 DJAF C[C@H]1CCC2=C(/C=C\C=C\[C@]1(C)CCc1ccoc1)C(=O)OC2 156275792 YOTWCVLUMOQAFC-IUCJUJGWSA-N 312.409 4.614 0 1 DJAF CC(=O)Oc1c(CC=C(C)C)cc(C(C)=O)cc1CC=C(C)C 216185280 WIGZQIFKLCHSOH-UHFFFAOYSA-N 314.425 4.832 0 1 DJAF CCCCC[C@@H]1C=C[C@H]2C=CC(=O)[C@@H]2CC=CCCCC(=O)O1 253694603 XVEUTSYMDSLSBX-RCCFBDPRSA-N 316.441 4.536 0 1 DJAF Cc1ccc(CSCCc2nc3cc(C)c(C)cc3[nH]2)cc1 586970591 HGPVBHNALJLVAW-UHFFFAOYSA-N 310.466 4.964 0 1 DJAF FC(F)(F)c1cccnc1-c1nc2ccc3c(c2[nH]1)CCCC3 587108044 GMEMLCDSZWFNRM-UHFFFAOYSA-N 317.314 4.523 0 1 DJAF CC(C)Oc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1 587175973 YUZIPZGSFIQXKL-UHFFFAOYSA-N 310.328 4.902 0 1 DJAF CCCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587404698 YYCDQNOVXZSKTL-HXUWFJFHSA-N 309.409 4.628 0 1 DJAF COc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1 653813294 GSWYJYBLFSYGJG-UHFFFAOYSA-N 323.480 4.583 0 1 DJAF Cc1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1 1857746414 WFGNHWPSSPMCNA-UHFFFAOYSA-N 317.388 4.848 0 1 DJAF CONC(=O)[C@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1 1911577791 HBECBMVZZAFGQI-RBUKOAKNSA-N 313.441 4.531 0 1 DJAF O=Cc1ccc([C@@H](C[N@@]2CC23CCCCC3)C2CCCC2)cc1 2356751529 OUHQZQRGXVHIAA-UNMCSNQZSA-N 311.469 4.791 0 1 DJAF CCCNc1sc2c(C)c(O)c3ccccc3c2[n+]1CCC 27726379 NBTWUZAYJOWPGF-UHFFFAOYSA-O 315.462 4.588 0 1 DJAF O=C1CC(=O)CC(c2ccc(Oc3cccc(Cl)c3)cc2)C1 102923326 GIYMAIJESRTWQL-UHFFFAOYSA-N 314.768 4.538 0 1 DJAF Clc1cnc(Cl)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586883848 LZIIITCXBCUAQI-MLQVYSHPSA-N 322.239 4.733 0 1 DJAF CCc1cc(OCc2nc3ccc(F)c(F)c3[nH]2)ccc1Cl 587052451 AMANAONEXTVAAX-UHFFFAOYSA-N 322.742 4.636 0 1 DJAF COc1ccc(CCC2CCN(CCc3ccccc3)CC2)cc1 653819658 NHNABPFZNDJTEP-UHFFFAOYSA-N 323.480 4.583 0 1 DJAF CCCSc1ccc2c(C(=O)OCC)c(C(C)C)oc2n1 1857609353 AQVJTKJZGRLOKS-UHFFFAOYSA-N 307.415 4.630 0 1 DJAF CCCCCCOc1ccc(C(=O)CC[N@@]2C[C@@H]2C)c(Cl)c1 1857616079 QNRWGEATYXBJGY-XOBRGWDASA-N 323.864 4.576 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC=C(C)CCCC(C)(C)[C@@H](O)C=C1C 2356574155 PEHOVSYWKFYAKR-MSOLQXFVSA-N 320.473 4.718 0 1 DJAF CCn1ccc2cccc([C@H](c3ccc(F)cc3)n3ccnc3)c21 13489551 ISMQSRPPUJIEHM-FQEVSTJZSA-N 319.383 4.635 0 1 DJAF CCCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c21 13586338 NPAAZPFDWTWFDL-UHFFFAOYSA-N 300.789 4.862 0 1 DJAF CCN(CC)CCC[C@@H](C)Nc1cc(Cl)cc2ncccc12 26178245 GDIXBDOGVHLGJE-CQSZACIVSA-N 319.880 4.811 0 1 DJAF O=Cc1csc(-c2ccc(-c3ccc(C=O)s3)s2)c1 26384070 PYABIFKTOKMEQD-UHFFFAOYSA-N 304.417 4.830 0 1 DJAF in-vivo Cc1ccc([C@H]2OC3(CCC(N(C)C)CC3)c3ccccc32)cc1 27708932 UUQDWGOXJOEYQF-NFOQDIRWSA-N 321.464 4.814 0 1 DJAF CC(C)(C)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 49807907 YXQVTNNOZFLZBQ-SAPNQHFASA-N 320.436 4.925 0 1 DJAF C[C@H]1C[C@H](Nc2cncc(Oc3ccccc3)n2)CC(C)(C)C1 82068705 YQYVYIMPKQTPDE-GJZGRUSLSA-N 311.429 4.896 0 1 DJAF C[C@H](CCCC/C=C\CCCCc1cccnc1)CN(C)O 220928584 MLTMTHGHTQTYGK-DDKKJVIOSA-N 304.478 4.868 0 1 DJAF Cc1cccc2c1CC[C@H]1[C@@H]2CC[C@]23CN(C)[C@@H](C)[C@H]2CC[C@@H]13 238778452 SRGRERWODXZZAZ-OWZHKRJHSA-N 309.497 4.781 0 1 DJAF Cc1cc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2cc1F 587131419 GZVKSIYJAOBMLA-UHFFFAOYSA-N 316.326 4.892 0 1 DJAF Cc1cc(C)cc(OCc2nc3ccc(Cl)c(C)c3[nH]2)c1 587564917 POQQDLASAZJRAN-UHFFFAOYSA-N 300.789 4.721 0 1 DJAF Cc1cnc2[nH]c(Cc3ccccc3Oc3ccccc3)nc2c1 587949202 AXLCVEYTRSJCTB-UHFFFAOYSA-N 315.376 4.649 0 1 DJAF c1ccc(-c2[nH]c3ccccc3c2CCN2CCCCC2)cc1 1489864 FKIIRAHSARSGPF-UHFFFAOYSA-N 304.437 4.863 0 1 DJAF in-vivo Cc1nc(C)c(-c2ccnc(Nc3ccccc3Cl)n2)s1 13559859 NMLXMRMDZYTEQB-UHFFFAOYSA-N 316.817 4.614 0 1 DJAF CCCCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 13651058 DINTXTDBANVGIA-GIVPXCGWSA-N 313.485 4.554 0 1 DJAF C/C1=C/C=C(/C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1 14445661 PSZUHEPXMXTNIL-VYZDZDEQSA-N 316.441 4.680 0 1 DJAF CCN(CC)CCCCCCC(=O)Nc1c(C)cccc1C 27893900 COCGYCGOMKJVRW-UHFFFAOYSA-N 304.478 4.534 0 1 DJAF CC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 32161770 UDWGIXOMTFQKAU-UHFFFAOYSA-N 315.416 4.615 0 1 DJAF CCCCC/C=C\C/C=C\C[C@H](O)/C=C\C=C\C/C=C\C(=O)O 38789070 HYIMLVVUIPGBLR-ACJABVJXSA-N 318.457 4.964 0 1 DJAF CNCCS[C@@H]1Cc2ccccc2Sc2ccc(F)cc21 39291717 QXNTYHHAXXLKHO-QGZVFWFLSA-N 319.470 4.527 0 1 DJAF Cc1c(C(=O)O)oc2cccc(OC/C=C/c3ccccc3)c12 98082733 PPZWMKRRVKTGKC-RMKNXTFCSA-N 308.333 4.532 0 1 DJAF COc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883808 LSKPOPJBIKFRBW-KSWSHJMHSA-N 316.832 4.693 0 1 DJAF CC(C)(C)c1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1 587161820 FZRHJHSQFMQDBI-UHFFFAOYSA-N 324.399 4.815 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)c(F)cc3[nH]2)c1 587161919 TUDJPFDTGCIYDK-QWRGUYRKSA-N 304.727 4.766 0 1 DJAF O=C1C[C@@H](C2CCC3(CC2)CC3)Oc2c1ccc1c2CCCC1 587525350 OFWOWYMJOBXDCB-IBGZPJMESA-N 310.437 4.870 0 1 DJAF O=C1C[C@H]([C@H]2C[C@H]2c2ccccc2)Oc2c1ccc1c2CCCC1 587528249 ZVFFDQDTCDJJFL-IRFCIJBXSA-N 318.416 4.703 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C)c(F)c1 587870927 LLFXEOUIZKLBJS-UHFFFAOYSA-N 314.335 4.525 0 1 DJAF Clc1ccnc2[nH]c(Cc3ccccc3-c3ccccc3)nc12 587959274 POGVVLILVPGPJY-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF C[C@H](c1ccco1)N(Cc1ccco1)C(=O)Nc1ccccc1 262779 YZCQJHXRIWFKSH-CQSZACIVSA-N 310.353 4.668 0 3 DJAF Cc1cccc(-c2cc3ccccc3nc2SCCN(C)C)c1 26377288 KUBSMWSYPBZWFN-UHFFFAOYSA-N 322.477 4.864 0 1 DJAF Cc1ccc(C(=O)[C@]2(CCC(C)(C)C)CCNC2)cc1Cl 62225294 MZGJPVOTOHUEGK-GOSISDBHSA-N 307.865 4.637 0 1 DJAF CC1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3)O1 238760392 ACLDYNNXBJRZDR-KRWDZBQOSA-N 310.393 4.562 0 1 DJAF CC(C)(C)c1cccc2nc(Cc3c(F)cncc3Cl)[nH]c12 587176574 WNXSZBRJUHXPFW-UHFFFAOYSA-N 317.795 4.639 0 1 DJAF CS[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532534 NTLXGBDGTIWTCM-MJGOQNOKSA-N 316.466 4.575 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3nc4ccccc4s3)n1)O2 587875813 JYSATIVJVPJFKQ-UHFFFAOYSA-N 309.325 4.394 0 1 DJAF CC/C(=C\c1nc2cc(C(=O)O)c(F)cc2[nH]1)c1ccc(C)cc1 587965527 BEIFJOVAMARZRU-XYOKQWHBSA-N 324.355 4.659 0 1 DJAF C[C@@]1([C@@H]2CCCS2)NCCc2cccc(-c3ccccc3)c21 962665073 IWCGNFJHDRJSEK-ICSRJNTNSA-N 309.478 4.610 0 1 DJAF CCCC(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@@H](C)[C@]21C 2356674678 QGQGKHZTMNLPGI-UPRAQXHNSA-N 302.414 4.891 0 1 DJAF COC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H]1COC(=O)C1 2356702675 PCCOLWBPVHEWFN-UKSSEWCLSA-N 320.473 4.713 0 1 DJAF CC1=CCCC(C)=C[C@@H](O)[C@@H](C(C)(C)O)CCC(C)=CCC1 2356750759 BTNVLHKMJCRURY-RBUKOAKNSA-N 306.490 4.928 0 1 DJAF CC(C)=CCC=C(C)[C@@H]1CC[C@@H]2CO[C@H]3CC(=O)[C@H]([C@H]21)[C@H]3C 2356790946 GFENDEHEJRVJJS-LWFMFQAFSA-N 302.458 4.555 0 1 DJAF CCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1cccnc1 13828793 LZXSQOUVTDYHRJ-BGTMZHHNSA-N 309.453 4.763 0 3 DJAF CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(CO)CCC[C@@]21C 8681238 NFEAIVZJRVEKFD-SXLOBPIMSA-N 302.458 4.518 0 1 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)C(=O)CCC(C)(C)[C@@H]1CC2 14442347 WKKMTHCZFRDRBV-FXAWDEMLSA-N 300.442 4.725 0 1 DJAF biogenic C/C(=C\CO)[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O1 238766548 YDGSWMWTXODLJD-MJEIZOHSSA-N 306.490 4.715 0 1 DJAF CC(C)(C)c1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2n1 586892278 WGSJESVRGCJSOS-QVKFZJNVSA-N 317.436 4.627 0 1 DJAF CSc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1 587037056 RCHHRDYFRZXFPW-AWEZNQCLSA-N 318.492 4.725 0 1 DJAF Oc1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051569 UDDGQDFLCLSUTI-VHSXEESVSA-N 319.191 4.846 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccccc1C)CC2=O 587490743 UOCQVNGPKFSLOP-NRFANRHFSA-N 324.420 4.924 0 1 DJAF CCOc1ccccc1OCc1nc2cc3ccccc3cc2[nH]1 587779683 CSKQRYLKLDFSAQ-UHFFFAOYSA-N 318.376 4.694 0 1 DJAF Oc1ccc(-c2nc(-c3ccccc3)cn2-c2ccccc2)cc1 1772632157 REVYXLNTAZISPA-UHFFFAOYSA-N 312.372 4.912 0 1 DJAF c1ccc([C@@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)cc1 1857561978 USBMKVKFGVAAFR-DYXWJJEUSA-N 305.421 4.810 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 4557290 AURFZBICLPNKBZ-USCZNDJGSA-N 318.501 4.595 0 1 DJAF CCCCN[C@H](CCC)C(=O)c1ccc(Cl)c(Cl)c1 13682214 HYMIOQDNASQILW-CQSZACIVSA-N 302.245 4.735 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 169655777 DBYBRADCKQFKPC-CRNNROHXSA-N 316.485 4.818 0 1 DJAF Fc1cc2nc(-c3ccc(-c4nccs4)s3)[nH]c2cc1F 587023027 CGZHTNZRHSNRFI-UHFFFAOYSA-N 319.361 4.693 0 1 DJAF CC(C)(C)c1ccc2nc(CCc3ccccc3Cl)[nH]c2n1 587059399 RPXYJHAWROPSAP-UHFFFAOYSA-N 313.832 4.694 0 1 DJAF Cc1cnc2nc(-c3cccn3-c3ccc(Cl)cc3C)[nH]c2c1 587066118 IZIWMJNQHPBTAT-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF Cc1ccc(OCC(=O)c2coc3ccc(Cl)cc23)cc1 587275846 GSYLRHKYXSPLSX-UHFFFAOYSA-N 300.741 4.656 0 1 DJAF CC(C)n1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511052 CWEDMGSZISIFDD-LJQANCHMSA-N 309.409 4.654 0 1 DJAF O=C1C[C@@H](c2c[nH]c3ccccc23)Oc2c1ccc1c2CCCC1 587527665 UVUGYNMJBDOULE-FQEVSTJZSA-N 317.388 4.753 0 1 DJAF CCOc1ccc(OCC)n1-c1ccc(O)c(-c2ccccc2)c1 587925020 DJBZHGAGCQFMPL-UHFFFAOYSA-N 323.392 4.647 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(F)cc(F)c2[nH]1 587951212 GACIWCVFKQRSDW-HCKVZZMMSA-N 308.372 4.888 0 1 DJAF Oc1ccc(C2CCN(CCCCCc3ccccc3)CC2)cc1 13805760 ZPODFVZGZHWYCR-UHFFFAOYSA-N 323.480 4.985 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CCC[C@]1(C)C(=O)O)O2 15194891 GCTKCJZLGLQMMV-IHPCNDPISA-N 316.441 4.785 0 1 DJAF biogenic CC(C)=CCN1c2ccccc2[C@@]2(CC=C(C)C)CCN(C)[C@H]12 40845196 NUWYFFDZPIGJJO-NHCUHLMSSA-N 310.485 4.729 0 1 DJAF in-vivo CCCCCCOc1cc(C)c(C(=O)CCN2C[C@@H]2C)c(C)c1 42965543 WGCCZKHMIDCARA-PBVYKCSPSA-N 317.473 4.539 0 1 DJAF O[C@@]1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)ccc(Cl)c21 64573548 XXNGJSGAPJBRTC-LBPRGKRZSA-N 324.129 4.561 0 1 DJAF Cc1ccc(O)c([C@H](CCN2C[C@H]3C[C@H]3[C@H]2C)c2ccccc2)c1 169349754 UKYRHFCTPDJDMB-AFYVEPGGSA-N 321.464 4.563 0 1 DJAF CCC/C=C\CC/C=C/C=C\[C@@H]1CCC[C@H](CCCCO)N1 210477892 SWJAJYNVBOUDCL-UEIBSRHKSA-N 305.506 4.909 0 1 DJAF CCc1oc2ccccc2c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587412334 NFBXJXAXDFSJCS-SFHVURJKSA-N 321.376 4.592 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)C=C3)CC2=O 587481640 NEASUWGEDKVPKW-IBGZPJMESA-N 306.361 4.535 0 1 DJAF Cc1ccnc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc12 587955475 KIMPOEFYGPGFNH-GOSISDBHSA-N 313.404 4.641 0 1 DJAF COc1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1 653705353 WWDZZGXYQBFRFI-UHFFFAOYSA-N 322.385 4.761 0 1 DJAF CC(C)=CCc1c(O)ccc(CC=Cc2ccc(O)cc2)c1O 2356549330 YTRNCPVIZJUHMB-UHFFFAOYSA-N 310.393 4.568 0 1 DJAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21CCO1 4037946 CROBBBBBHHXVDQ-ZWJPJJENSA-N 314.469 4.677 0 1 DJAF biogenic O=c1cc(-c2ccccc2)[nH]c2ccc3c(ccn3CC3CC3)c12 28863688 PVUYLVHBXLYPDV-UHFFFAOYSA-N 314.388 4.560 0 1 DJAF C[C@H]1CCC[C@@H](C)N1CCc1cccc([C@@H](O)c2ccccc2)c1 29411117 OJYOGMQSURVNAJ-SVMVAKDDSA-N 323.480 4.574 0 1 DJAF CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(O)O)[C@H]1CC2 59064688 HTUXDQHGRVMWAC-DFQSSKMNSA-N 304.474 4.576 0 1 DJAF in-vitro Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1 66103270 AXMKFPDKHLZNID-UHFFFAOYSA-N 313.356 4.980 0 1 DJAF C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@H]2CCN(C)C[C@@H]12 169356923 UEAKXCHESFVOJA-UMNHJUIQSA-N 323.267 4.702 0 1 DJAF CCCCn1ccc2c3cc(Br)ccc3nc-2c1 377815899 RDLXWEMRXOSGML-UHFFFAOYSA-N 303.203 4.704 0 1 DJAF Oc1n[nH]c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c12 473244469 LZYYZRKILYMTLN-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Cc1cccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12 587021155 FXHPILVSWXNWDE-UHFFFAOYSA-N 305.406 4.586 0 1 DJAF N[C@H](Cc1nc2cc3ccccc3cc2[nH]1)c1ccccc1Cl 587055413 BOVOQCZVHKTGJD-MRXNPFEDSA-N 321.811 4.612 0 1 DJAF COc1cc(Cl)ccc1-c1nc2ccc(SC)cc2[nH]1 587066987 XNECPLKAFVZXPU-UHFFFAOYSA-N 304.802 4.614 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](c3ccccc3)C1)O2 587407830 LJLDEQJPFXHBER-KKSFZXQISA-N 321.420 4.639 0 1 DJAF CC[C@@H](C)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587955361 IBYTWLILEHCKBU-ZCFIWIBFSA-N 321.140 4.858 0 1 DJAF CCC[C@@]1(CCc2ccccc2)NCCc2ccc(F)c(C)c21 962300566 PSMLQVDHCDXYOV-NRFANRHFSA-N 311.444 4.908 0 1 DJAF COc1ccc(C(=C(C)C[C@H](C)C(=O)O)c2ccccc2)cc1 1857590007 AMARXJFXWNSKRH-HNNXBMFYSA-N 310.393 4.628 0 1 DJAF CCCC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1 4982245 OZCLEIIQMZNUKA-UHFFFAOYSA-N 323.421 4.611 0 3 DJAF CCc1cccc(CC)c1Nc1nc2ccccc2n2cncc12 13441498 ZBCICFAVEXZBLZ-UHFFFAOYSA-N 316.408 4.751 0 1 DJAF c1ccc([C@@H](Oc2cccc3ccccc23)C2CCNCC2)cc1 13531050 KPDJDJHGSVDTMY-JOCHJYFZSA-N 317.432 4.960 0 1 DJAF CC(C)(C)c1ccc(CN2CCCn3c2nc2ccccc23)cc1 75245327 GKCFWRNUNJYADD-UHFFFAOYSA-N 319.452 4.744 0 1 DJAF CC/C=C\C/C=C\C/C=C/C/C=C\C[C@]1(OC)C=CC(=O)O1 169292618 BFLDYOKWEGYFDC-MGAFDZRSSA-N 302.414 4.637 0 1 DJAF c1ccc2c3c([nH]c2c1)[C@@]12CCCC[C@H]1[C@H](C3)N(CC1CC1)CC2 195402556 MMGJNINGVUMRFI-RCZSKKKRSA-N 320.480 4.636 0 1 DJAF CC1=CC[C@]2(C[C@@H]1O)[C@@H](C)CC[C@@H]2[C@H](C)CC/C=C(\C)C(=O)O 238742543 NCGFVCSHBVQLHK-NBOPCUGUSA-N 320.473 4.567 0 1 DJAF CC(C)(C)c1ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c2n1 586910754 ANVMGXQLXJBTFN-UHFFFAOYSA-N 321.424 4.592 0 1 DJAF Cc1ccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(F)c1 587146707 SZLWGXPGFAXGHI-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 587160715 FQPDJRKNSWVIAJ-IUCAKERBSA-N 324.252 4.530 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(CC)s1)CC2=O 587492180 BHLWSSLNBWUSFQ-INIZCTEOSA-N 316.422 4.675 0 1 DJAF Cc1[nH]c2cc(F)ccc2c1C(=O)c1ccc(C(F)(F)F)cc1 587634083 RLLZLIIXFVSBBO-UHFFFAOYSA-N 321.273 4.865 0 1 DJAF O=C(O)CCCc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12 587634575 KMSFREZBZRPIGO-UHFFFAOYSA-N 315.319 4.520 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3nccc4sccc34)n1)O2 587876564 REFLCYBLLCXFHK-UHFFFAOYSA-N 309.325 4.394 0 1 DJAF Cc1[nH]c2c(c1-c1nnc(-c3ccccc3)o1)Cc1ccccc1-2 1772602047 ASVQGQLIXGMQDH-UHFFFAOYSA-N 313.360 4.611 0 1 DJAF CC(=O)Oc1cc(C)cc(O[C@H]2C[C@H](C)CC=C2C(C)C)c1 2356283781 BAEUPHPDJDLQKX-YJYMSZOUSA-N 302.414 4.680 0 1 DJAF COC(=O)c1ccc(CC=C(C)CCC=C(C)C)c(OC)c1 2356669544 GSPZMQRFMGUHAK-UHFFFAOYSA-N 302.414 4.717 0 1 DJAF CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1 45245711 WIMKOSVZNILRBA-UHFFFAOYSA-N 321.420 4.814 0 1 DJAF Clc1ccc([C@H](c2cncnc2)c2ccccc2Cl)cc1 72101962 YADNTCMCRQXRRP-QGZVFWFLSA-N 315.203 4.964 0 1 DJAF CCCCNc1ncc(-c2ncc(C)o2)c(-c2ccccc2C)n1 82177055 YAZTVINSQQSGLS-UHFFFAOYSA-N 322.412 4.627 0 1 DJAF c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2 84724324 KTLWNSMULUTOGN-UHFFFAOYSA-N 308.450 4.635 0 1 DJAF COc1ccc2[nH]c(-c3cc(-c4cccc(F)c4)on3)cc2c1 95560832 QQOGIMAOWJMOMY-UHFFFAOYSA-N 308.312 4.638 0 1 DJAF CCC(=O)C(CCCCCCOc1ccccc1F)C(=O)CC 138194969 LWNJYWUSRZGTCA-UHFFFAOYSA-N 322.420 4.729 0 1 DJAF CN1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 299850681 WRWCUBZPEPXNEE-QAYBODEISA-N 302.421 4.913 0 1 DJAF Clc1cccc(-c2c(-c3ccccc3)nc3cnccn23)c1 473170120 QCQNHTQUJIHNOM-UHFFFAOYSA-N 305.768 4.717 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](C1CCC(C)CC1)CC2=O 587477549 CXWJOTISSGDFRA-KJBLDROHSA-N 302.414 4.505 0 1 DJAF Cc1sc2c(c1C)CCN[C@]2(c1ccc(F)cc1F)C(C)C 963004268 BOSSUTIJTCUGFU-SFHVURJKSA-N 321.436 4.688 0 1 DJAF CC(C)c1ccc2c(c1O)C[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C 2356638962 YZNPGPYMYZNIQX-HQRMLTQVSA-N 302.458 4.517 0 1 DJAF Oc1ccc(-c2ccc3c(Br)c(O)ccc3c2)cc1 13645011 IPBYYNRPJBGKET-UHFFFAOYSA-N 315.166 4.681 0 1 DJAF in-vivo CC1(C)CC[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]12 40374420 XUVGLDLMWDJMST-WVXKDWSHSA-N 314.469 4.635 0 1 DJAF O=C(Nc1ccncc1)N1c2ccccc2C=Cc2ccccc21 103231490 QLVXAFDWPXCTOS-UHFFFAOYSA-N 313.360 4.936 0 1 DJAF C/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2/C=C(/C(C)C)CC1 205651152 KIEHDNJPINPWIM-AMWJAJNISA-N 306.490 4.617 0 1 DJAF CSc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1 587059494 SFTRDVURDDLLDN-UHFFFAOYSA-N 302.830 4.723 0 1 DJAF CC(C)(C)c1cccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12 587088987 VNYHYELEGZYOIJ-NSHDSACASA-N 319.399 4.610 0 1 DJAF Cc1cccc(OCc2nc3ccc(OC(C)C)cc3[nH]2)c1C 587563751 ILMZZWLVKVHJFQ-UHFFFAOYSA-N 310.397 4.546 0 1 DJAF CCCOc1cccc(Cc2nc3ccc(Cl)c(C)c3[nH]2)c1 587570719 XIQKRDFPIAPDGY-UHFFFAOYSA-N 314.816 4.904 0 1 DJAF Clc1ccc2nc(-c3cccs3)c3c(c2c1)OCCC3 653798445 WAOUWXOFWOYILO-UHFFFAOYSA-N 301.798 4.942 0 1 DJAF Fc1ccc(NCc2ccc(CNc3ccc(F)cc3)o2)cc1 1857568235 FAOONHPBFMECDW-UHFFFAOYSA-N 314.335 4.782 0 1 DJAF O=Cc1ccc([C@H](C[N@]2CC23CCCCC3)C2CCCC2)cc1 2356751526 OUHQZQRGXVHIAA-IFMALSPDSA-N 311.469 4.791 0 1 DJAF CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 13662070 YOTSGQVSOQZGGF-GTAWCEEGSA-N 321.420 4.582 0 3 DJAF CC[C@@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 13491901 CRMUZTJTSYBYHD-HXUWFJFHSA-N 321.464 4.529 0 1 DJAF Fc1ccc(-c2cc(Cn3ccnc3)c3ccccc3c2)cc1 28979153 YZUITYVIRFJTQS-UHFFFAOYSA-N 302.352 4.891 0 1 DJAF Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12 39033939 NNBICZMPIJMWGC-UHFFFAOYSA-N 320.783 4.793 0 1 DJAF in-vivo CCC[C@@H](C)NC(=O)/C=C/c1ccccc1-c1cccc(OC)c1 45211418 ZFBIOBGMVFHHNV-FIFPYPGSSA-N 323.436 4.680 0 1 DJAF Cc1cccc2[nH]c(C(=O)O)c(Sc3ccc(Cl)cc3)c12 95584836 KCAZHZNRZBHQFC-UHFFFAOYSA-N 317.797 4.979 0 1 DJAF Cc1cccc(O[C@H](CC2CNC2)c2ccc(Cl)c(F)c2)c1 299839030 PMFYWAOJTSDFLF-GOSISDBHSA-N 319.807 4.517 0 1 DJAF Cc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Cl 586883349 IVQOLGAPMNTLOC-JWXAPSBJSA-N 300.833 4.993 0 1 DJAF CSCC(C)(C)c1nc2ccc(Oc3ccccc3)cc2[nH]1 586969227 OVFSLBCXWSRWSH-UHFFFAOYSA-N 312.438 4.996 0 1 DJAF CNc1c(F)cccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587135501 DRAXWCOBBGUTND-UHFFFAOYSA-N 310.159 4.718 0 1 DJAF Cc1cc(-c2cc3c4c(cccc4n2)CC3)c(O)c2c1CCC2 587216297 ZFHICEDLZJBIHE-UHFFFAOYSA-N 301.389 4.503 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(F)c(C)c2[nH]1 587934277 IMFYHBLSUKLJKC-UHFFFAOYSA-N 322.383 4.591 0 1 DJAF CCCC[C@@H](O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CC(C)C 1772656876 DIBDPSYNNGJLFG-QGZVFWFLSA-N 317.429 4.597 0 1 DJAF CCC[C@@H](O)CC=CCC=CCCCCCCCC(=O)OC 2356581857 NKSSFRCNBLNXBF-GOSISDBHSA-N 310.478 4.944 0 1 DJAF O=C(CN1C=C[C](Cc2ccccc2)C=C1)c1ccc(Cl)cc1 2356862588 ZFYHNGNYWRTYHR-UHFFFAOYSA-N 322.815 4.683 0 1 DJAF O[C@@H](c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1 61929245 OIRXSMKGKVEOGS-KRWDZBQOSA-N 307.374 4.638 0 3 DJAF CC(C)=CC(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@H]2C1 15220814 BVIHDSCHPSUFGJ-ROYATCLZSA-N 316.441 4.617 0 1 DJAF biogenic CCCC1(CCC)CC(=O)[C@@H]([C@H](CC)c2ccccc2)C(=O)O1 17748125 IEASYALMIWHTHB-SJLPKXTDSA-N 316.441 4.651 0 1 DJAF CC(C)c1cc(Oc2ccc3oc(C(=O)O)cc3c2)ccc1O 28948084 UVMZHKLHOZBKQX-UHFFFAOYSA-N 312.321 4.752 0 1 DJAF CC1(C)[C@H]2CC=C(/C=N/N=c3/[nH]c(-c4ccccc4)cs3)[C@@H]1C2 70287385 QVCQMUSBMICKKM-KJJXXWTESA-N 323.465 4.622 0 1 DJAF biogenic CCCCCC[C@H](O)c1nnc(Nc2ccccc2C)s1 82078051 UHWYAHFXYGHUEB-AWEZNQCLSA-N 305.447 4.594 0 1 DJAF CC[C@]1(C(=O)N[C@H](C)C2CCCCCC2)[C@@H](C)C1(Cl)Cl 169318418 PWMYNWKXMOJQAE-LALPHHSUSA-N 320.304 4.682 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2c(C)nc(C)cc2[nH]1 587062815 WMXPVASVHWBRLZ-CQSZACIVSA-N 315.804 4.758 0 1 DJAF Cc1cc(Cl)cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587085003 WGVGBQLSFUWIQS-UHFFFAOYSA-N 312.587 4.894 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587160297 AJKSJLXTNUGXDQ-ZJUUUORDSA-N 322.170 4.675 0 1 DJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C(C)(C)C)C1 587482605 OWIAUHFCWQFYQK-UHFFFAOYSA-N 302.414 4.505 0 1 DJAF CSc1ccc(-c2csc(/C=C(\N)c3ccccc3)n2)cc1 587925301 RHNCYGNVZMICOK-WJDWOHSUSA-N 324.474 4.989 0 1 DJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(SC)cc2[nH]1 587933300 VXZQLNNNTNKTKH-IFXJQAMLSA-N 324.449 4.739 0 1 DJAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(C)c(F)cc2[nH]1 587935122 PLTYFWMILVXOKY-UHFFFAOYSA-N 322.383 4.591 0 1 DJAF COc1ccc2c3ccnc(C)c3n(Cc3ccc(C)cc3)c2c1 1857575372 FAOKHXNBNSFWLT-UHFFFAOYSA-N 316.404 4.863 0 1 DJAF CC1=CCC[C@@H]2[C@@]1(C)C[C@H]1OC(=O)[C@@]2(CCc2ccoc2)[C@H]1C 2356469750 ZPVBIJINMBNDCY-CIJNOWTPSA-N 314.425 4.526 0 1 DJAF C[C@H](CCCO)CC[C@@H]1[C@H](C)CC[C@H]2C(CO)=CCC[C@]21C 2356490749 UTMJCFBLVAUJHQ-ZJXIFLPPSA-N 308.506 4.556 0 1 DJAF C[C@@]1(Oc2ccccc2)CCN(Cc2csc3ccccc23)C1 61904619 XCQVVJYTTVUGNG-HXUWFJFHSA-N 323.461 4.945 0 3 DJAF O=C(C[C@@H](C(=O)c1ccsc1)c1ccccc1)c1ccccc1 1861824 PQZHNLLMWGSENC-GOSISDBHSA-N 320.413 4.988 0 1 DJAF C/C=C(\C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@@H]2C1 15220806 DDJITDJHDCLHOK-SLFJFSNUSA-N 316.441 4.617 0 1 DJAF endogenous,in-man CCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21 28863682 CGRNFPWJMANHOE-UHFFFAOYSA-N 302.377 4.560 0 1 DJAF Cc1cccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)c1 40892046 WHQWOVILMFZHPY-ICSRJNTNSA-N 301.389 4.956 0 1 DJAF CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1 66104723 YTBOYUYWXPLZQM-IAGOWNOFSA-N 306.236 4.660 0 1 DJAF O=C(c1ccccc1Cl)[C@@H](c1ccccc1)c1ccccn1 169333166 XFBAIAHDMFFZNE-SFHVURJKSA-N 307.780 4.750 0 1 DJAF CCCCC/C=C/C/C=C/CCCCCC[C@@H](O)C(=O)OC 238777800 CIOUQKGNHMSZRR-ODJBOTQASA-N 310.478 4.944 0 1 DJAF Fc1cc(Br)c2[nH]c(/C=C/c3ccsc3)nc2c1 587025075 FSYXXTLCFZXKLX-OWOJBTEDSA-N 323.190 4.696 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C3CCC3)cc1)O2 587406887 WZOXFNVPGAETSN-LJQANCHMSA-N 307.393 4.551 0 1 DJAF CCCCCC[C@]1(CCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445461 JZFOWZJDUXQLRL-UZLBHIALSA-N 316.441 4.952 0 1 DJAF O=C1C[C@]2(CCc3c(F)cccc32)Oc2c1ccc1c2CCCC1 587509272 RAJXXLVDBIRZRY-NRFANRHFSA-N 322.379 4.511 0 1 DJAF CC(C)C[C@@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587521107 CPCUGNLASJSGQA-FQEVSTJZSA-N 300.442 4.972 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cc(Cl)cc(F)c2[nH]1 587955174 LPKNOSVCOVIVCN-UHFFFAOYSA-N 302.780 4.990 0 1 DJAF CC[C@@]1(Cc2nc3cccc(C)c3[nH]2)CC(=O)c2ccccc2C1 587959818 HZSSOKPKSXFLOQ-NRFANRHFSA-N 318.420 4.639 0 1 DJAF CC[C@@H]1CCCCN1C(=O)c1cc2cc3ccc(C)cc3nc2o1 428980 UBNGXMQPGLCIKQ-MRXNPFEDSA-N 322.408 4.694 0 1 DJAF CC(C)(C)OC(=O)N1N[C@@H](c2ccccc2)C[C@H]1c1ccccc1 1861635 SDKBYPXAQQNNQM-MSOLQXFVSA-N 324.424 4.614 0 1 DJAF CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 4292902 STRCYECQHUNYRH-MROOBOTFSA-N 314.469 4.724 0 1 DJAF biogenic Clc1cccc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1 95588857 URVPSAOJVKMKND-BBRMVZONSA-N 322.235 4.723 0 1 DJAF CC(C)(C)c1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2n1 587151535 RVQUHGWKSOEPST-WEVVVXLNSA-N 313.351 4.704 0 1 DJAF Cc1cc(C(=O)c2coc3ccc(Cl)cc23)n(C(C)(C)C)n1 587279237 ZJOAEZNNLSFWNF-UHFFFAOYSA-N 316.788 4.577 0 1 DJAF CCc1ccc([C@]2(C(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404304 WKIXRSHGBDBPFO-OAQYLSRUSA-N 323.436 4.656 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C3CC3)C1)CC2=O 587478326 FPSCHEHDWUQSCJ-VLIAUNLRSA-N 314.425 4.649 0 1 DJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)cc1O 587534692 XGUBTZLGNUCOFN-HXUWFJFHSA-N 322.404 4.594 0 1 DJAF COc1ccc2c(c1)C[C@H](c1nc3ccc(SC)cc3[nH]1)CC2 587946926 NJTADBOCKCEHOB-CYBMUJFWSA-N 324.449 4.566 0 1 DJAF Cc1cc2c(cc1F)[C@@H](c1cccc3c(F)cccc13)NCC2 962092927 OCXUDVSZRYJZPK-HXUWFJFHSA-N 309.359 4.662 0 1 DJAF Clc1cc(Cl)cc(C2=NCC[C@H](c3ccccc3)O2)c1 8680154 LTDNSSBHKZWDOV-OAHLLOKOSA-N 306.192 4.902 0 3 DJAF COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(OC)c(C=O)cc12 72113811 RFVVFLPBPLXRKU-UHFFFAOYSA-N 323.392 4.660 0 1 DJAF CCCCc1nc2ccc(O)c3c2c(c1C)-c1ccccc1C3=O 586990293 AOQTVWDIPXSCEF-UHFFFAOYSA-N 317.388 4.803 0 1 DJAF Fc1cc(Cl)cc2nc(CSCc3ccsc3)[nH]c12 587025258 GGGSNPOJQCWPPQ-UHFFFAOYSA-N 312.822 4.850 0 1 DJAF Fc1ccc(-c2ccccc2-c2nc3cccnc3[nH]2)cc1F 587145893 UPGCFHJYJXPAPB-UHFFFAOYSA-N 307.303 4.570 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)C)(c1cccs1)O2 587413896 QXEPEBNEUAOXFA-GOSISDBHSA-N 315.438 4.546 0 1 DJAF Cc1[nH]c2cccc(F)c2c1[C@H]1CCCN1C(=O)OC(C)(C)C 587636870 MZHZKWVURFBXDG-CQSZACIVSA-N 318.392 4.687 0 1 DJAF CC(C)=CCC/C(C)=C\CC/C(C)=C/COP(=O)(O)O 13507260 ALEWCKXBHSDCCT-GNESMGCMSA-N 302.351 4.515 0 1 DJAF in-vitro C[C@H]1CN(CC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1 13833040 YUPIGQIWFRAXDP-OXJNMPFZSA-N 301.474 4.572 0 1 DJAF COc1ccc(-c2snnc2-c2ccc(SC)cc2)cc1 27517390 JRNBIEDVAHHOBE-UHFFFAOYSA-N 314.435 4.603 0 1 DJAF c1ccc(Oc2ccc3c(c2)[C@@H](c2ccccc2)CNCC3)cc1 28654137 IRZNGDIALGXZRO-JOCHJYFZSA-N 315.416 4.757 0 1 DJAF CO[C@H](CC[C@@H](C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)C 29307283 COLVNRBPYVVHCL-QWNXRXIKSA-N 310.478 4.918 0 1 DJAF CCCCc1nc2cnc3ccccc3c2n1Cc1ccccc1 49793141 CXXXEZLNQGJDLV-UHFFFAOYSA-N 315.420 4.975 0 1 DJAF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 82123256 LMODNMXJBXUOQF-LPBINRMYSA-N 320.473 4.567 0 1 DJAF Oc1cccc(OCCN(c2ccccc2)c2ccccc2)c1 103290686 ILZJWCVTMAUCEI-UHFFFAOYSA-N 305.377 4.609 0 1 DJAF C/C1=C\CC[C@@H](C)C(=O)C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 238769311 HPQXZKOVWDKSKC-NPAHFKTCSA-N 306.490 4.905 0 1 DJAF C/C1=C/CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(/C(C)C)CC1 238786478 KIEHDNJPINPWIM-AIKNSFQYSA-N 306.490 4.617 0 1 DJAF Fc1c(F)c(F)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1F 586886128 ZTFNPRDHYAYXLP-ZSXGMWBVSA-N 324.321 4.587 0 1 DJAF Cc1cc2[nH]c(-c3cccc(-c4ccsc4)c3)nc2c(C)n1 587027046 NBQJPFRSYUXMNT-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF CC(C)Oc1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1 587150523 LVDJUNDXAMKDQX-XBXARRHUSA-N 314.335 4.799 0 1 DJAF COc1ncccc1-c1nc(-c2ccc(SC)cc2)cs1 587924836 LDHGTVCWZHPPJM-UHFFFAOYSA-N 314.435 4.603 0 1 DJAF CCc1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1 587950582 MVBLNLNBRUQDPN-UHFFFAOYSA-N 310.441 4.611 0 1 DJAF CC[C@@H]1C=Cc2c(cc3occ(-c4ccccc4)c(=O)c3c2C)O1 2356737389 ORHCWTOWFMVDRH-OAHLLOKOSA-N 318.372 4.953 0 1 DJAF COc1ccc([C@H]2CC(=O)Oc3c(C(C)C)ccc(C)c32)cc1 13813914 ZQDSYJAZAHGFJU-QGZVFWFLSA-N 310.393 4.568 0 3 DJAF CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1cccc(C)c1 27858159 QGIOVOWFVJDQQC-FCEUIQTBSA-N 305.465 4.874 0 1 DJAF CN1[C@H](/C=C/c2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1 34892359 IKYXUFYHDWVXST-OWHMEISOSA-N 321.464 4.676 0 1 DJAF in-vivo Cc1cc2c(cc(C(=O)O)n2Cc2ccc(Cl)c(Cl)c2)o1 142967150 ZXHCKDHUOKIDAZ-UHFFFAOYSA-N 324.163 4.596 0 1 DJAF CCC[C@@H](C)NC(=O)/C=C\c1ccccc1-c1cccc(OC)c1 206814199 ZFBIOBGMVFHHNV-OMACXJQVSA-N 323.436 4.680 0 1 DJAF C/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@H]1C(C)C 238752852 PKQHNSVYCSSAAW-PKZSKHQKSA-N 320.473 4.574 0 1 DJAF CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@H]2c1ccccc1F 299845075 JDDWEQNBFYFVOJ-XCJLJZCSSA-N 322.379 4.526 0 1 DJAF Cc1c(C(=O)c2coc3ccccc23)cccc1C(F)(F)F 587280904 HOGZIQXHTPBJBD-UHFFFAOYSA-N 304.267 4.991 0 1 DJAF O=C1C[C@]2(CCc3ccc(F)cc32)Oc2c1ccc1c2CCCC1 587507446 MSCZSMDRZCREBI-NRFANRHFSA-N 322.379 4.511 0 1 DJAF CCCOc1cccc(Cc2nc3ccc4c(c3[nH]2)CCCC4)c1 587778583 NXKHWBUTPYBAJG-UHFFFAOYSA-N 320.436 4.821 0 1 DJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(C)c(C)cc2[nH]1 587928904 DJQURQKNDFGFTK-QRWLVFNGSA-N 306.409 4.634 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(C(C)=O)cc2[nH]1 587952285 OAVJCCFXTJLSTQ-PNPHSEOMSA-N 314.429 4.812 0 1 DJAF Cc1cc2[nH]c(Cc3ccccc3-c3ccccc3)nc2c(C)n1 587959720 STMSZIREYKZHEI-UHFFFAOYSA-N 313.404 4.833 0 1 DJAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F 13584050 RALAJOUVYGCJEA-HRJSJKBJSA-N 322.395 4.892 0 1 DJAF C(=C/C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12 13745761 ZNARRZNSRNXCPB-ZHACJKMWSA-N 318.420 4.753 0 1 DJAF Nc1nc(-c2ccc(-c3cccc(-c4cc[nH]n4)c3)s2)cs1 23429769 LJXHHHJCJWMFEY-UHFFFAOYSA-N 324.434 4.511 0 1 DJAF CN(C)C1=N[C@@H](c2ccc(Cl)cc2)c2cc(Cl)ccc2C1 26575393 JWZAEZHEGZMHCI-KRWDZBQOSA-N 319.235 4.599 0 1 DJAF O=C1O[C@@H](Cc2ccccc2)C/C1=C/c1cccc2ccccc12 28520965 OSQYNJCGNPYYCG-STIKNRRDSA-N 314.384 4.781 0 1 DJAF CCc1ncnc(NCc2ccc(C(C)(C)C)cc2)c1Cl 28887653 DAGKAWCRXWLTQS-UHFFFAOYSA-N 303.837 4.602 0 1 DJAF O=C1c2ccc(O)cc2CC[C@@H]1Cc1cccc2ccccc12 72284475 OTVQEAVTBVIOEM-QGZVFWFLSA-N 302.373 4.533 0 1 DJAF Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1 95586800 GCGQIAXIZDFMJQ-UHFFFAOYSA-N 302.441 4.809 0 1 DJAF C/C=C(/C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990363 BWMSNQJHFSCCLK-JYOAFUTRSA-N 301.345 4.575 0 1 DJAF CCC[C@]1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O 5499328 HQJVMPRRWBGCEV-OAQYLSRUSA-N 317.388 4.748 0 1 DJAF Cc1cccc(C)c1C(=O)N[C@H](C)c1ccc2ccccc2c1 43073435 MAMQVWFPWIMRPM-MRXNPFEDSA-N 303.405 4.948 0 1 DJAF Cc1ccc2c(Sc3cccc(Cl)c3)c(C(=O)O)[nH]c2c1 95584564 BOLLHRQNYIOUTK-UHFFFAOYSA-N 317.797 4.979 0 1 DJAF CCCC[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21 96930255 QHKYZWQZPUNOIJ-UHFFFAOYSA-N 305.401 4.523 0 1 DJAF COc1ccc2c(c1)[C@H]1CCCN(CCc3ccccc3)[C@H]2C1 169324317 OBYSMWXDYKYWAZ-UWJYYQICSA-N 307.437 4.562 0 1 DJAF Cc1ccc(-c2ccc3nc(NC(C)(C)C)nc(O)c3c2)cc1 299852972 CGEKAGOSMYPIMF-UHFFFAOYSA-N 307.397 4.521 0 1 DJAF CCc1nc2ccc(C)cc2n1CCCOc1ccc(C)c(C)c1 473248224 MGVSXKZTYBGACY-UHFFFAOYSA-N 322.452 4.993 0 1 DJAF Cc1cc(Cl)cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c12 587161407 NNZNIYQIVIBHCE-KGLIPLIRSA-N 300.764 4.935 0 1 DJAF COc1ccc2c(c1Cl)Cc1c-2nc2cccc3c2c1CC3 587209311 MZOZODSILVOGNF-UHFFFAOYSA-N 307.780 4.567 0 1 DJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3c(Br)ccnc3[nH]2)C1 587968826 GFJPUFYPVWQKSB-NXEZZACHSA-N 322.250 4.650 0 1 DJAF CC(C)c1nn(C)c2c1C1(CCCCCCCCCC1)NCC2 962923095 YCUIBCDOVFNZSQ-UHFFFAOYSA-N 317.521 4.799 0 1 DJAF C=C(c1ccc(OC(F)(F)F)cc1)c1cc(OC)cc(OC)c1 1857760793 OKASHJOHNPMXGI-UHFFFAOYSA-N 324.298 4.664 0 1 DJAF CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CCCC(C)=C[C@H]1O 2356451776 QXRCMBJQDNNQTD-ZCNNSNEGSA-N 306.490 4.928 0 1 DJAF CC(C)[C@@H]1C[C@@H](OC(c2ccccc2)c2ccccc2)CCN1C 40393907 IEZNENQPFVMLHV-SFTDATJTSA-N 323.480 4.911 0 1 DJAF Cc1ccc2c(c1)CN(CCc1cccc3ccccc13)C(=O)N2 45368263 BENXDFNRKZBSIM-UHFFFAOYSA-N 316.404 4.738 0 1 DJAF COc1cc2c(cc1Cl)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 48999701 MJFPEAQDFRNXPY-SSTWWWIQSA-N 320.860 4.566 0 1 DJAF Cc1[nH]c2cc(Cl)cc(Cl)c2c(=O)c1-c1ccccc1 64540539 OFXCTGIWCYLICF-UHFFFAOYSA-N 304.176 4.810 0 1 DJAF COc1ccc(-c2cc3c(-c4ccccc4)c[nH]c3cn2)cc1 103225104 NRWDVGMKXBBPDL-UHFFFAOYSA-N 300.361 4.906 0 1 DJAF Nc1oc2cnccc2c1Nc1ccc(Cc2ccccc2)cc1 222961628 XKSGINVQWUDDBL-UHFFFAOYSA-N 315.376 4.744 0 1 DJAF Fc1cccc(C2(F)CC(c3nc4ccc(F)cc4[nH]3)C2)c1 587131970 XWERXJLCJGZKGW-UHFFFAOYSA-N 302.299 4.584 0 1 DJAF Cc1ccc2c(ccc3nc([C@@H](C)Oc4ccc(F)cc4)[nH]c32)n1 587169522 YIIWWQNYNAOUKW-GFCCVEGCSA-N 321.355 4.699 0 1 DJAF C[C@@H](c1cnc2cccc3c2c1CC3)c1cn(C)c2ccccc12 587210734 FWDJSTLNOKJRNL-AWEZNQCLSA-N 312.416 4.977 0 1 DJAF Fc1ccc2[nH]c3c(c2c1)Cc1c-3nc2cccc3c2c1CC3 587212428 JADOHZDSEFKBQU-UHFFFAOYSA-N 300.336 4.525 0 1 DJAF CC1(C)OCc2cc(-c3cc4c5c(cccc5n3)CC4)ccc2O1 587216292 YXAKUIVSPVAHOS-UHFFFAOYSA-N 317.388 4.646 0 1 DJAF Cc1cccc([C@@]2(C(C)(C)C)CC(=O)c3cc(C)cc(N)c3O2)c1 587403481 NCVXHVLXVHQROT-OAQYLSRUSA-N 323.436 4.792 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(OC)c(F)cc2[nH]1 587951598 HNTPHOMIAVISRI-OZVIIMIRSA-N 320.408 4.757 0 1 DJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(F)cc(Br)c2[nH]1 587968232 WUYATMROALZHHK-PSASIEDQSA-N 309.182 4.534 0 1 DJAF Cc1cccc(Nc2cc3c(cn2)ncn3Cc2ccccc2)c1 74388878 LYXGLRMXOBADLB-UHFFFAOYSA-N 314.392 4.532 0 3 DJAF CCCCCNC(=O)N(O)[C@H](C)c1cc2ccccc2s1 13762823 PMIIGMLEGJLAED-GFCCVEGCSA-N 306.431 4.553 0 1 DJAF C=C[C@]1(C)CC[C@]2(O[C@H](CC(C)=O)[C@@H]3C(C)(C)CCC[C@@]32C)O1 15267384 VJGJPHDFEMLGTQ-ZJXIFLPPSA-N 320.473 4.648 0 1 DJAF biogenic C[C@H]1CC=C(Cc2ccc(I)cc2)CC1 43335010 XFGVJAQULKIJNB-NSHDSACASA-N 312.194 4.580 0 1 DJAF COc1ccc(/C(=C(\C)C[C@@H](C)C(=O)O)c2ccccc2)cc1 45191349 AMARXJFXWNSKRH-WBFOAEISSA-N 310.393 4.628 0 1 DJAF Clc1ccc([C@@H](NCc2ccccc2)c2cccnc2)cc1 72103858 HAELQGQVVUKSQY-LJQANCHMSA-N 308.812 4.614 0 1 DJAF CCCCCCc1cn(C(=O)CCCC(=O)O)c2ccccc12 95589538 LLEKSNMHELTLQY-UHFFFAOYSA-N 315.413 4.659 0 1 DJAF O=C1c2ccccc2-c2nccc3nc(-c4ccccc4)cc1c23 96934766 XUPPSCMZGDHWMX-UHFFFAOYSA-N 308.340 4.508 0 1 DJAF CC(C)c1ccc(C2=C[C@H](c3cccs3)n3ncnc3N2)cc1 102402021 VCQXNUKLZQXHIN-MRXNPFEDSA-N 322.437 4.519 0 1 DJAF C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)C/C=C(\C)CC(=O)C1 169291196 QZVGSTYTRPBOKT-PIVKJPQASA-N 304.474 4.992 0 1 DJAF C/C1=C/C[C@@H](C(C)C)/C=C/[C@@](C)(O)C/C=C\[C@@]2(C)CC[C@H]1O2 238738514 LXTMIBQQMKEULI-OELZNLIPSA-N 304.474 4.800 0 1 DJAF CC[C@@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587207567 NMBLNWJAZBVYMT-CYBMUJFWSA-N 313.400 4.961 0 1 DJAF O=C1c2ccccc2-c2cc(-c3ccccc3O)nc3cccc1c23 587207894 YUHAFTFPJRRUFB-UHFFFAOYSA-N 323.351 4.819 0 1 DJAF Clc1ccnc(Cl)c1-c1cc2c3c(cccc3n1)CC2 587209201 JLJGADODDHZBDV-UHFFFAOYSA-N 301.176 4.702 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C)C[C@H]1C)CC2=O 587485569 WBQYVBLOWJKABV-XEKQOVJPSA-N 302.414 4.505 0 1 DJAF Cc1ccccc1C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523314 LCGFLRRGFKYCPD-QFIPXVFZSA-N 320.432 4.840 0 1 DJAF CC/C=C(\C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820981 RZHCTENCGDPGEH-ZDIFUOELSA-N 312.226 4.520 0 1 DJAF Clc1cnc(Cl)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc12 587959363 DHIVELMDPGDMFA-QWRGUYRKSA-N 318.207 4.611 0 1 DJAF COc1c(C(=O)[C@H](C)c2ccccc2)ccc2c1C=CC(C)(C)O2 1857574903 WJRXZYNWLXIZDV-CQSZACIVSA-N 322.404 4.866 0 1 DJAF CCCCCC[C@@H]1[C@@H]2C=C[C@@H]3[C@H](C(=O)O)C=C[C@@H]4C[C@@H]1[C@H]2[C@@H]43 2356713052 XEQNTXMZKIDUJA-LIEHMFRQSA-N 300.442 4.528 0 1 DJAF C[C@@]1(C2CCCCC2)O[C@@]2(C3CCCCC3)CC[C@H]1[C@@H](N)C2 2356737957 NMPKLEXXSBJBOW-MUGJNUQGSA-N 305.506 4.802 0 1 DJAF CC(=O)Nc1ccc(/C=C/c2ccc(Br)cc2)cc1 5160699 HLFGRHJJMJEVAD-NSCUHMNNSA-N 316.198 4.578 0 1 DJAF CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C)[C@H]1COC(=O)c1ccco1 27550976 ACKMFAJLWKKSKH-YLFCFFPRSA-N 302.414 4.867 0 1 DJAF CN(c1cccc(F)c1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1 72104670 ZPQHEEIPCBIUCN-ZWKOTPCHSA-N 322.383 4.992 0 1 DJAF CC[C@@]1(C)C[C@@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1 586893808 YUSZOLDDROLQFA-UANNBLPKSA-N 315.161 4.507 0 1 DJAF Fc1cc(Br)cc2nc(/C=C/c3ccsc3)[nH]c12 587024787 CNUHZZXXTYLGSF-OWOJBTEDSA-N 323.190 4.696 0 1 DJAF Clc1ccccc1-c1ccc(Cc2nc3cccnc3[nH]2)cc1 587062667 IGMWQHRHBSFGPD-UHFFFAOYSA-N 319.795 4.869 0 1 DJAF CCc1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1 587068166 JQXLVHNFKFYGAQ-UHFFFAOYSA-N 322.799 4.836 0 1 DJAF Fc1cc(Cl)cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081060 QOVMKPXUWCGWAS-ZDUSSCGKSA-N 323.154 4.685 0 1 DJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](F)CCC3 587103078 DJCVFMLRCQAQSZ-OAHLLOKOSA-N 303.336 4.793 0 1 DJAF CCCC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810091 BUZGEQYZFRPMST-BONVTDFDSA-N 314.242 4.528 0 1 DJAF CC(C)(C)c1cccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c12 587968837 GKLHKZLKJHQPFY-OXAAKOFDSA-N 322.452 4.507 0 1 DJAF CCO[C@@H]1CCCc2nc(Nc3ccc(Cl)cc3)sc21 1857773203 MGXGWEBFWUWOEY-CYBMUJFWSA-N 308.834 4.954 0 1 DJAF CN(C)[C@H]1CCc2c(cccc2-c2ccc(F)cc2Cl)C1 1911570887 TZZHMMPVRFEYGK-AWEZNQCLSA-N 303.808 4.565 0 1 DJAF CCCCCCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@@H]1CCC)[C@@H]23 2356747696 QXUSRABKFDDDPY-XOSAIJSUSA-N 303.494 4.553 0 1 DJAF CCCC[C@@H]1CN=C(S)N1CCc1cccc2ccccc12 15952976 CLKHAOBENXLRAU-QGZVFWFLSA-N 312.482 4.543 0 3 DJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCCO1 13835234 BNQOICJTIFVNJQ-MJCUULBUSA-N 312.453 4.798 0 1 DJAF CCN(CC)C(=O)c1cc(-c2ccccc2)c2ccccc2c1 13862474 LDBRJKPODPREDJ-UHFFFAOYSA-N 303.405 4.989 0 1 DJAF CC(C)=CCOc1ccc(C(=O)CCc2ccccc2)c(O)c1 15112793 PYMCFHVCMWMRLO-UHFFFAOYSA-N 310.393 4.553 0 1 DJAF biogenic CCOC(=O)c1oc2cc(-c3cccc(C)c3)cc(O)c2c1C 28373679 KRNRPMQXMDUILY-UHFFFAOYSA-N 310.349 4.599 0 1 DJAF CNCc1ccc(F)cc1Oc1ccc(Cl)c(Cl)c1 45498138 JRUPTUARQBYPIN-UHFFFAOYSA-N 300.160 4.644 0 1 DJAF O[C@]1(C(F)(F)F)CCCc2c1[nH]c1ccc(Cl)c(Cl)c21 64549999 BFVQEOVSAUKIEG-GFCCVEGCSA-N 324.129 4.561 0 1 DJAF C1=C[C@H]2CC[C@H]1[C@H](N1CCCCC1)[C@H]2c1c[nH]c2ccccc12 100658849 RBUWJVDSTORLDM-AFMUBRCDSA-N 306.453 4.702 0 1 DJAF Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](C)OC(O)=C32)cc1 101709450 KZXGPNGPOAPKEG-YJYMSZOUSA-N 320.392 4.813 0 1 DJAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(O)O)cc21 238761767 OXCMXHHBJBQNTK-LZWOXQAQSA-N 318.457 4.739 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2cc(F)c(F)cc2[nH]1 586963583 OPBDRTMNEVMSLU-JTQLQIEISA-N 304.365 4.836 0 1 DJAF Cc1ccc(/C=C\c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1F 587146426 LMIOQZIPADGWIU-PLNGDYQASA-N 321.277 4.595 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(CCC(C)(C)C)CC2=O 587479531 DPJUZEPJXHUCPE-IBGZPJMESA-N 304.430 4.895 0 1 DJAF CC(C)n1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587515644 NDCMTZIMZBSYNU-LJQANCHMSA-N 309.409 4.654 0 1 DJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=CCCCC2)N1 587823604 QGHGPJABNLRLHI-QLJPJBMISA-N 324.237 4.664 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(F)c(F)c2[nH]1 587952325 OVOPDQYZZUHECB-GYSYKLTISA-N 308.372 4.888 0 1 DJAF Cc1ccc(C2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2)cc1 1857653701 RHTYQULUIOVZJK-UHFFFAOYSA-N 319.187 4.769 0 1 DJAF CC1=CC[C@@H](C(C)C)C=C[C@](C)(O)CC=C[C@@]2(C)CC[C@H]1O2 2356649421 LXTMIBQQMKEULI-WTGUMLROSA-N 304.474 4.800 0 1 DJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356738769 ZDGKOLMZPXXBIZ-GQIGUUNPSA-N 318.457 4.775 0 1 DJAF Cc1ccccc1C(=O)N1CC[C@H]2C[C@H]1c1cc(Cl)ccc12 102909882 GPVCYOUXOPGQIY-UGSOOPFHSA-N 311.812 4.723 0 3 DJAF C[C@H]1CCC2=C(CCC(=O)C2(C)C)[C@]1(C)CC[C@@H](C)CC(=O)O 15266646 BELRLABPSNSGCK-LAPQFRIASA-N 320.473 4.999 0 1 DJAF biogenic O=C(O)c1cc2ccc(-c3ccc(Cl)cc3Cl)cc2n1O 73141265 VQEJCGJTMRIVMA-UHFFFAOYSA-N 322.147 4.551 0 1 DJAF Cc1ccc(/C=C\c2nc3cc(Cl)cc(F)c3[nH]2)cc1F 587146136 AOCBNHSMKUHOHE-PLNGDYQASA-N 304.727 4.973 0 1 DJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587162642 XXTKKDOODYFBKM-UWVGGRQHSA-N 322.717 4.905 0 1 DJAF CSc1ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2c1 587194956 DKVQIZANLCOLGN-GFCCVEGCSA-N 311.454 4.503 0 1 DJAF C[C@@]12C[C@@H]1CCc1c2nc2cccc3c2c1-c1ccccc1C3=O 587207219 KMEHOGZLJJDKPC-AMXDTQDGSA-N 311.384 4.670 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCC[C@H](C)C1)CC2=O 587476679 ACXNBTUJMMFJSC-LXIYXOSZSA-N 302.414 4.505 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3ccc(F)cc3[nH]2)cc1 587564013 DZIUVKBVXMWYPA-UHFFFAOYSA-N 312.388 4.969 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cccc(OC)c2[nH]1 587950751 CIRFQRLDBXOCNB-NFAWXSAZSA-N 302.418 4.618 0 1 DJAF C=C(c1ccccc1OCc1ccc(Cl)cc1)n1ccnc1 28765833 SKASVPHAMZCZQV-UHFFFAOYSA-N 310.784 4.635 0 1 DJAF CN1[C@@H]2Cc3ccccc3[C@@](C)(C2)C[C@@]1(C)Cc1ccccc1 29481001 WPWPWUOESNURAZ-BAGYTPMASA-N 305.465 4.596 0 1 DJAF CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1 66157377 KDERKEZKMQCRPQ-DZGCQCFKSA-N 306.236 4.660 0 1 DJAF CC1CCN(c2cc(Oc3ccc4ccccc4c3)ncn2)CC1 82067424 HZQBVHDNNLNJDS-UHFFFAOYSA-N 319.408 4.658 0 1 DJAF Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc2c1=O 84757740 LXNPJNUEKCKZHU-UHFFFAOYSA-N 303.283 4.522 0 1 DJAF O=C(O)CC/C=C/CCCCCCCC[C@@H]1C=C(CO)CC1 85489287 ZXIGBEJUHRDZNV-JKNJVXJCSA-N 308.462 4.857 0 1 DJAF biogenic,in-vitro CN(c1ccc(N2CCCC2)cc1)C12CC3CC(CC(C3)C1)C2 169335176 JZJKHPITVQJWJX-UHFFFAOYSA-N 310.485 4.692 0 1 DJAF Fc1ccc([C@H]2OCCc3c2[nH]c2ccccc32)cc1Cl 209390443 IVHNQGZPWYMIRE-QGZVFWFLSA-N 301.748 4.623 0 1 DJAF C/C=C/c1ccc2cc(-c3c(OC)cc(O)cc3OC)oc2c1 238786639 RJYDHEGKRVKSPP-SNAWJCMRSA-N 310.349 4.856 0 1 DJAF CCOC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C 299869487 USSOVWRHDNFMDO-UHFFFAOYSA-N 312.394 4.525 0 1 DJAF Cc1c(Cl)ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c12 586898648 RCDLYLPKSIZOKM-UHFFFAOYSA-N 312.800 4.776 0 1 DJAF Cc1ccnc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587105760 HRLIHJCRVLAQGE-UHFFFAOYSA-N 322.367 4.817 0 1 DJAF Cc1ccc2c(ccc3nc(-c4cc(S)ccc4F)[nH]c32)n1 587142569 FQLMPIDTEVXDSF-UHFFFAOYSA-N 309.369 4.514 0 1 DJAF Cc1cccc(NC(=O)c2c(C)[nH]c3c(C)cc(Cl)cc23)c1 587626058 CKCCCOCQOIZEJR-UHFFFAOYSA-N 312.800 4.999 0 1 DJAF Fc1ccc(Cc2nc(-c3ccc(F)c(F)c3)cs2)cc1 587922166 KHTVCUFBXMSITN-UHFFFAOYSA-N 305.324 4.818 0 1 DJAF Nc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)c(Cl)c1 587922700 WTHDHPWUFOOXRY-UHFFFAOYSA-N 322.767 4.991 0 1 DJAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1ccccc1 2356331093 XNTVDVXTGHDVAF-PXCRPINLSA-N 314.469 4.835 0 1 DJAF CC1=CCC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C=C(C(C)C)CC1 2356396418 KIEHDNJPINPWIM-FYQPLNBISA-N 306.490 4.617 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]2(C)O 2356564156 KGKQMWYCRSQMPF-BDUQCRIQSA-N 322.489 4.791 0 1 DJAF CN(C/C=C/c1ccccc1)[C@H]1CCc2ccc(O)cc2C1(C)C 13583933 AHIRZFCBGSMDPL-CLNPQZTCSA-N 321.464 4.630 0 1 DJAF O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl 27857734 OGGSEFOELZZPRD-SOFGYWHQSA-N 307.176 4.682 0 1 DJAF C/C1=C\[C@H](O)C[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1 29058529 RIVKDDXPCFBMOV-PZSVDHCGSA-N 306.490 4.783 0 1 DJAF biogenic,in-vitro CCCN(CC1CC1)c1cc(Oc2ccccc2Cl)ncn1 82067785 FMUVNULQKBFKEK-UHFFFAOYSA-N 317.820 4.549 0 1 DJAF OC1=NC(=S)S/C1=C\c1csc2ccc(Cl)cc12 84669629 UJPBBAQDZRGIFI-KMKOMSMNSA-N 311.840 4.884 0 1 DJAF O=C(O)c1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1 84711875 HPJAQHDXOXQOCH-UHFFFAOYSA-N 311.768 4.599 0 1 DJAF CC[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](O)C[C@H]12 95912106 GSYGABCZSUAKHS-QIXFSGBHSA-N 308.506 4.697 0 1 DJAF biogenic,in-vitro CN(C)C1(c2ccccc2)CCC(OCCc2ccccc2)CC1 299828791 ITZBHNMTZKKKSY-UHFFFAOYSA-N 323.480 4.645 0 1 DJAF Cc1ccc(/C=C/c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1F 587146775 VZPLMORJQWKGFI-SNAWJCMRSA-N 324.252 4.737 0 1 DJAF Cc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2cc1F 587149760 AUMNMPKLGGLCGK-WDEREUQCSA-N 302.299 4.560 0 1 DJAF CCCc1c(O)ccc2c1O[C@H](Cc1cc(C)cc(C)c1)CC2=O 587483703 RLUIAGSHECTYNC-MRXNPFEDSA-N 324.420 4.538 0 1 DJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1ccccc1F 587624061 BYFRRQOVBCMLKG-UHFFFAOYSA-N 301.748 4.808 0 1 DJAF COc1ccc2cc([C@@H](C)c3nc4c(C)ccnc4[nH]3)ccc2c1 587934702 MSQICJAVSXANSH-CYBMUJFWSA-N 317.392 4.580 0 1 DJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCCc1ccccc12 963230265 PCTJUAJTUSYNHX-HTAPYJJXSA-N 305.465 4.923 0 1 DJAF CCOc1cncc(-c2ccc3[nH]cc(-c4ccccc4)c3c2)n1 1857638277 MZNGTWBZXZXJGK-UHFFFAOYSA-N 315.376 4.691 0 1 DJAF CCCCCC=Cc1c(O)cc(CC=C(C)C)c2c1C[C@H](O)O2 2356417618 GWSQXMVDKLYNRT-LJQANCHMSA-N 316.441 4.748 0 1 DJAF CC1(C)C[C@H]([C@H]2CC(C)(C)CC(C)(C)[C@@H]2O)[C@H](O)C(C)(C)C1 1632279 GVBJCHUGNWBOHA-FPCVCCKLSA-N 310.522 4.633 0 1 DJAF Brc1cccc(-c2cnnc(-c3ccccc3)c2)c1 13673499 DWEPHBCGVLXMBR-UHFFFAOYSA-N 311.182 4.573 0 1 DJAF COc1ccccc1COc1ccc2c(c1)C(C)=CC(C)(C)N2 45291411 LRKDQQGYCQHWHH-UHFFFAOYSA-N 309.409 4.882 0 1 DJAF COc1cccc(COc2ccc3c(c2)C(C)=CC(C)(C)N3)c1 45322872 XCWPCGUJULYUMP-UHFFFAOYSA-N 309.409 4.882 0 1 DJAF CCO[P@]1(=O)OC(c2ccccc2)=C(Cl)c2ccccc21 49115987 VFQGFJBHSUGMCM-NRFANRHFSA-N 320.712 4.636 0 1 DJAF S=C(Nc1cccc(-c2ccccc2)c1)NC1CCCCC1 73169975 QSWDIIKVSCHWQV-UHFFFAOYSA-N 310.466 4.973 0 1 DJAF Fc1ccccc1Oc1cncc(NCCC2=CCCCC2)n1 82068430 FAWUBUPVXSHZDX-UHFFFAOYSA-N 313.376 4.710 0 1 DJAF Cc1ccc(O[C@H](CC2CNC2)c2ccc(Cl)c(F)c2)cc1 299838637 NFVMXEOTEJTNLP-GOSISDBHSA-N 319.807 4.517 0 1 DJAF Nc1c(-c2nc3cnc4ccccc4c3[nH]2)ccc2ccccc12 587253302 GLNQXQKDDWLCTF-UHFFFAOYSA-N 310.360 4.514 0 1 DJAF CCCCC(CCCC)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587404289 DIFCBPHKMCZFDB-GOSISDBHSA-N 303.446 4.908 0 1 DJAF CC/C=C\CCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445184 IRAUWWODBOPQBY-FEFZKZJHSA-N 314.425 4.728 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CC(C)=C[C@@H](C)C1)CC2=O 587482549 OPAGYIULANFPBH-TVZGQMOCSA-N 314.425 4.671 0 1 DJAF Cc1cccc(-c2nc3c(Nc4cccc(F)c4)nccc3[nH]2)c1 74386226 HIHBFXBUNUQMFI-UHFFFAOYSA-N 318.355 4.816 0 3 DJAF O=C(CCCCCCc1ccccc1)c1ncc(-c2ncco2)o1 13611966 RPSGZFDINNOKHY-UHFFFAOYSA-N 324.380 4.706 0 1 DJAF COc1cc(C=O)ccc1Oc1ccnc2cc(Cl)ccc12 15174719 DETXPWYWLCVIBJ-UHFFFAOYSA-N 313.740 4.502 0 1 DJAF Cc1ccc(Oc2ccc(Cl)cc2Cl)c(CC(=O)O)c1 28765915 UNVXOORNQZZKIA-UHFFFAOYSA-N 311.164 4.721 0 1 DJAF C[C@H]1CCCC[C@@H]1NCc1coc(-c2ccccc2Cl)n1 72183521 MNVVWCSXVDCFMZ-LRDDRELGSA-N 304.821 4.663 0 1 DJAF C[C@@H]1CCC[C@@]23CCN(C=C4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 100802768 VBZDZWBYKYVNKN-ZHHJKBAOSA-N 323.480 4.764 0 1 DJAF Cc1cc(C2=C(c3ccc(F)cc3)C[C@H]3CC[C@H]2S3)on1 101388990 UFADDGMNQWXMSK-CZUORRHYSA-N 301.386 4.701 0 1 DJAF CC/C=C/[C@H](CC)C[C@@]1(CC)C=C(CC)/C(=C\C(=O)OC)O1 140108299 KQEJJCDYCOPPSL-RUHQINJQSA-N 306.446 4.941 0 1 DJAF c1cnc2ccc3nc([C@]45CCC[C@@H]4[C@H]4CC[C@H]5C4)[nH]c3c2c1 586890795 PGODMJUDQAZZDA-UYVPSMGWSA-N 303.409 4.579 0 1 DJAF Cc1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587048693 JNAOTLNIVXPNSJ-NXEZZACHSA-N 318.207 4.844 0 1 DJAF CCCC(=O)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099553 MKTFWXGLOXQIJC-UHFFFAOYSA-N 315.372 4.737 0 1 DJAF COc1ccc2occ(-c3cc4c5c(cccc5n3)CC4)c2c1 587215648 LAKLBBMAILEWBB-UHFFFAOYSA-N 301.345 4.755 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc3ccccc3s1)O2 587415467 SXRJBGMBZBWGAO-LJQANCHMSA-N 323.417 4.673 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H]1c1ccccc1)CC2=O 587481625 NAMPOHOWYDYXOD-UTKZUKDTSA-N 322.404 4.626 0 1 DJAF Cc1ccc(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587523344 LJROPNJNQJVQBZ-QFIPXVFZSA-N 320.432 4.840 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)Cc1ccccc1OC 963236442 YDFSWHMLNWJNRT-VGOFRKELSA-N 323.480 4.810 0 1 DJAF CCCCOc1ccc(C[C@H]2COC[C@@H]2Cc2ccccc2)cc1 1772641835 BKUNERUZCPTXRL-SFTDATJTSA-N 324.464 4.913 0 1 DJAF COc1ccccc1-c1cc(-c2ccc(OC(C)C)cc2)no1 1857616023 CKEHPKCCBUVERE-UHFFFAOYSA-N 309.365 4.804 0 1 DJAF CC(C)c1ccccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1 1857630407 LEWQLKDWVBFKQT-UHFFFAOYSA-N 307.393 4.976 0 1 DJAF O=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21 859693 KTKQUJMRVJYDAE-NSHDSACASA-N 307.176 4.807 0 1 DJAF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 31818710 KJCLDWYEUKTPNA-HNULKUCHSA-N 316.441 4.791 0 1 DJAF COc1ccc2cc(/C(C)=C/C=C/C(C)=C/C(=O)O)ccc2c1 66101511 KYMPULVBXCVVRE-PUHDKYDWSA-N 308.377 4.839 0 1 DJAF C[C@]1(O)C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@H]1C3 101184450 ZZDXRSKJVYHRCE-VFFRTQISSA-N 300.442 4.667 0 1 DJAF O=C1N(c2ccccc2)[C@@]2(c3ccccc3)C[C@H]3CCC[C@]13S2 195500327 HZNSFJWOZITKMB-AHRSYUTCSA-N 321.445 4.562 0 1 DJAF CCCCNc1nc2cc(OC)ccc2nc1-c1ccccc1 299857652 OIZUVWYZBHCYOB-UHFFFAOYSA-N 307.397 4.517 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@](C)(C(C)C)C1)CC2=O 587486932 XVLUMSNAYJMIKG-PMACEKPBSA-N 316.441 4.895 0 1 DJAF Cc1ccc2c(c1)CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587521368 BXZPZBHAERYAQK-QFIPXVFZSA-N 318.416 4.681 0 1 DJAF CCOC(=O)Nc1nc2ccc(SCC(C)C)cc2s1 1857652605 DBLOVCPHUBBGHW-UHFFFAOYSA-N 310.444 4.613 0 1 DJAF C[C@H]1CC[C@@H]2[C@H](C)CCC[C@H]2[C@]12C[C@H](c1ccoc1)OC2=O 2356711934 GVJZRYNZGSNNGD-LTOAJNSXSA-N 302.414 4.736 0 1 DJAF CCCc1c(CCC)c(OC(C)=O)c2ccccc2c1OC 5844292 DOVGSQNKDIRAJZ-UHFFFAOYSA-N 300.398 4.679 0 1 DJAF CCN(CC)CCC[C@H](C)N[C@@H]1CC=Nc2cc(Cl)ccc21 28822352 ODKGOJZCLRLZMS-WMLDXEAASA-N 321.896 4.587 0 1 DJAF C[C@@H](Nc1ncc(-c2cc(F)cc(F)c2)n1C)c1ccccc1 29329675 QBTLVGBCSPVUDP-GFCCVEGCSA-N 313.351 4.538 0 1 DJAF CC(C)c1ccc(-c2cc(N[C@H]3C[C@@H]4CC[C@H]3C4)ncn2)cc1 82161847 GRGDAVXXJLBZBD-LJHODMEESA-N 307.441 4.868 0 1 DJAF c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CCCCC1 225186738 CUBWUHJUVICAJX-UHFFFAOYSA-N 314.473 4.781 0 1 DJAF CC(C)COc1cc2nc(C3CCC3)[nH]c2cc1Br 586883656 FKVVSUHMNVNKIC-UHFFFAOYSA-N 323.234 4.628 0 1 DJAF Cc1cc2nc(-c3ccc(-c4ccc(C)o4)cc3)[nH]c2c(C)n1 586904066 YWAHCQBASLHYEK-UHFFFAOYSA-N 303.365 4.810 0 1 DJAF C[C@@H](SCc1ccccc1)c1nc2cncc(Cl)c2[nH]1 586964420 ZBKDSVQBGZHGAI-SNVBAGLBSA-N 303.818 4.606 0 1 DJAF Cc1ccc2c3c(cc([C@@H]4OC4(C)C)nc13)-c1ccccc1C2=O 587101580 OHPVCTZNBAOULU-FQEVSTJZSA-N 315.372 4.605 0 1 DJAF CSc1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1 587150710 OKPKGWBTYYCPNN-XVNBXDOJSA-N 302.349 4.733 0 1 DJAF Fc1ccc(OCc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 587167978 BSYHVZTXQTYIHQ-UHFFFAOYSA-N 311.143 4.588 0 1 DJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccccc1F 587629699 XYAKFTGCLRHWOC-UHFFFAOYSA-N 320.726 4.660 0 1 DJAF COc1cc(C2(c3nc4ccc(SC)cc4[nH]3)CC2)ccc1C 587925776 DCGVLCRULQYTLE-UHFFFAOYSA-N 324.449 4.682 0 1 DJAF O=C(CCc1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587953579 MTUGJMJKAAABNG-UHFFFAOYSA-N 319.191 4.685 0 1 DJAF CCCC/C=C/c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587964729 BQWLTGNXMPKBEG-AATRIKPKSA-N 319.277 4.815 0 1 DJAF O=C(CCc1ccc(-c2ccc(Cl)cc2)cc1)N1CCCC1 1857601862 KIEHFPQELRPEOU-UHFFFAOYSA-N 313.828 4.562 0 1 DJAF CCCCCC=CC=C[C@H](O)CCCCCCCC(=O)OC 2356708629 WRXGTVUDZZBNPN-SFHVURJKSA-N 310.478 4.944 0 1 DJAF Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1 4268028 JVHUVQVECYYYSO-UHFFFAOYSA-N 315.376 4.810 0 1 DJAF aggregator Cc1nc(N2CCCCC2)c2sc(-c3ccccc3)cc2n1 13835039 WSUVZLWGPTWWTA-UHFFFAOYSA-N 309.438 4.657 0 1 DJAF C[C@](O)(CSc1ccc(Cl)cc1)c1cc2ccccc2[nH]1 40753165 AJYMFDVFQOFUMO-KRWDZBQOSA-N 317.841 4.821 0 1 DJAF CCCC(Br)(CCC)c1nc2cccc(F)c2[nH]1 586970671 IAGJMWKEARYXRB-UHFFFAOYSA-N 313.214 4.892 0 1 DJAF Cc1ccc([C@@]2(C3CCC3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587403929 AQHYSUVSLZSXKY-NRFANRHFSA-N 321.420 4.546 0 1 DJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1CCCC[C@H]1C)CC2=O 587479409 IFNSMYUEEUTJCB-VFVRVIDISA-N 302.414 4.505 0 1 DJAF CCCc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587534817 ZDZDSOWRUXCTPP-LJQANCHMSA-N 310.393 4.817 0 1 DJAF Cc1cccc(OCc2nc3cc(Cl)cc(F)c3[nH]2)c1C 587564473 SNUJNVPAVGBMSB-UHFFFAOYSA-N 304.752 4.551 0 1 DJAF Cc1cc2c(cc1F)[C@@H](CCc1cc(F)cc(Cl)c1)NCC2 962301941 SNSSDKROEXOJCA-GOSISDBHSA-N 321.798 4.746 0 1 DJAF Cc1cc2c(cc1F)C1(NCC2)c2ccccc2-c2ccccc21 962377612 RXGSYHWQRRIKBS-UHFFFAOYSA-N 315.391 4.552 0 1 DJAF Fc1ccc(-c2cnc(Cl)n2-c2ccc(Cl)cc2)cc1 1772614259 OGVDBCQSIXFAGX-UHFFFAOYSA-N 307.155 4.985 0 1 DJAF Cc1c(Cl)cccc1-n1ncnc1-c1ccc(Cl)cc1 227066 LCGAHPCZBARLFH-UHFFFAOYSA-N 304.180 4.550 0 1 DJAF COc1cc2c(c(OC)c1)-c1ccc(O)c(CC=C(C)C)c1CC2 13480630 BRXQFDLAURPTNU-UHFFFAOYSA-N 324.420 4.684 0 1 DJAF biogenic Cc1nc(N2[C@H](C)CCC[C@H]2C)c2[nH]c(-c3ccccc3)cc2n1 27431064 XRMBHXZDIZLUCJ-ZIAGYGMSSA-N 320.440 4.701 0 1 DJAF CCc1ccc(CNc2ccc(-c3cnco3)c(OC)c2)s1 96935292 NEVOPFDGQRXEJN-UHFFFAOYSA-N 314.410 4.586 0 1 DJAF CC(C)Cc1ccc([C@H](C)C(=O)OCC[Si](C)(C)C)cc1 170130243 RPLWYFHASHPJRJ-HNNXBMFYSA-N 306.522 4.870 0 1 DJAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(Cl)nc2[nH]1 587062437 SQYCJKLZDSVXIY-LLVKDONJSA-N 322.195 4.795 0 1 DJAF C[C@@H]1C[C@@]2(NCCc3cccc(Cl)c32)c2ccsc2S1 963389898 DGOCJIMKSSWHBA-QLJPJBMISA-N 321.898 4.675 0 1 DJAF Cc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1 1857541416 YWFWITIYOPEEPQ-UHFFFAOYSA-N 308.358 4.689 0 1 DJAF COc1c2c(cc3c1[nH]c1ccccc13)C(=O)O[C@@H]2C=C(C)C 2356693114 XZHTYICWMYOJBZ-OAHLLOKOSA-N 307.349 4.507 0 1 DJAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1C=C2 13301939 UEGVPAMXTLMAFY-NSHGMRRFSA-N 300.442 4.597 0 1 DJAF biogenic CC(C)(C)C[C@H](N=O)c1ccc(OCCCc2cnc[nH]2)cc1 169716528 QYZLVZHGNLQEBH-KRWDZBQOSA-N 315.417 4.665 0 1 DJAF Cc1cccc2c1S[C@@H](c1cn(C)c3ccccc13)CC2=O 299835634 MEWJJFMKKMQDMO-GOSISDBHSA-N 307.418 4.907 0 1 DJAF c1cc(C2CCC2)ccc1-c1nc2cc3c(cc2[nH]1)OCCCO3 586880627 ODINGJKEDZWPPU-UHFFFAOYSA-N 320.392 4.659 0 1 DJAF COc1cc2nc(-c3ccc(Cl)cc3OC)[nH]c2cc1Cl 587066824 SSUQHEKXDGWFTB-UHFFFAOYSA-N 323.179 4.554 0 1 DJAF Cc1ccc(C)c(C[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587526765 RWJLXAOQPAHCTF-GOSISDBHSA-N 320.432 4.759 0 1 DJAF CC/C=C/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817586 CUBQAFVGKNLBFT-AZDHVOCGSA-N 324.237 4.686 0 1 DJAF CC(=CCO)CC[C@]1(C)[C@H](C(=O)O)CC[C@@]2(C)C(C)=CCC[C@H]12 2356431586 WFWZEVUAJFNRMA-QGZVKYPTSA-N 320.473 4.569 0 1 DJAF CC1=CCCCC=CC=C(C(C)C)[C@@H](O)[C@H](O)C(C)=CCC1 2356704158 IZLIJFSEVVPVRI-WOJBJXKFSA-N 304.474 4.704 0 1 DJAF Fc1cccc(F)c1[C@H]1SCc2nc3ccc(Cl)cc3n21 5580443 AYHMQULRXBSYMV-OAHLLOKOSA-N 322.767 4.762 0 1 DJAF CCCCOc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 49807665 ASLSPAXPBKVBEJ-OBGWFSINSA-N 320.436 4.927 0 1 DJAF O=C(NC1CCCCC1)OCc1ccc(-c2ccccc2)cc1 59895195 SSECCMDRMVCCAD-UHFFFAOYSA-N 309.409 4.913 0 1 DJAF C1=C(c2ccccc2)[C@@H](NCCc2ccccc2)[C@H]2CC[C@H]1C2 100944276 CBLHFUXAJZAODA-VCOUNFBDSA-N 303.449 4.701 0 1 DJAF CCOc1ccc(-c2cc(-c3ccccc3O)nc(=S)[nH]2)cc1 103221344 CGJNIFOIRREIDO-UHFFFAOYSA-N 324.405 4.577 0 1 DJAF Cc1c(Br)ccc2nc(/C=C\c3ccsc3)[nH]c12 587024784 CNMLLAURPTZZBG-DJWKRKHSSA-N 319.227 4.866 0 1 DJAF CCCc1c(O)ccc2c1O[C@](CCC)([C@H](C)CC)CC2=O 587489998 QKEQJVIITFTGIJ-YJYMSZOUSA-N 304.430 4.895 0 1 DJAF O=C(O)c1[nH]c2cccc(F)c2c1-c1ccc(Cl)c(Cl)c1 587633107 SBRQFNCZPALTEJ-UHFFFAOYSA-N 324.138 4.979 0 1 DJAF Fc1cccc2[nH]c(C(F)(F)F)c(OCc3ccccc3)c12 587633948 PPVLRBDPEKMEAY-UHFFFAOYSA-N 309.262 4.905 0 1 DJAF COc1cccc([C@H](C)Cc2nc3cc(C)c(Cl)cc3[nH]2)c1 587931132 MEFUZQGJEZVSCA-LLVKDONJSA-N 314.816 4.880 0 1 DJAF COc1cc2nc(C(C)(C)c3ccccc3C)[nH]c2cc1Cl 587954846 GMXYDVDTODWKGQ-UHFFFAOYSA-N 314.816 4.859 0 1 DJAF Cc1ccc(CNC(=O)N/C=C/c2ccc(C(C)(C)C)cc2)cc1 1857759085 UZNOASXZDBCSCB-BUHFOSPRSA-N 322.452 4.763 0 1 DJAF CCCC(Br)=CC=CCC[C@H]1C[C@H]1CCC(=O)O 2356529196 XSRLEFWNCQOETJ-QWHCGFSZSA-N 315.251 4.903 0 1 DJAF COc1ccc([C@@H]2c3cc4c(cc3C=C(C)[C@@H]2C)OCO4)cc1 2356686078 RCDLIZSJGIZQHG-RNODOKPDSA-N 308.377 4.609 0 1 DJAF CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21 27527216 SPMRKSIEUHZTAA-CXAGYDPISA-N 322.235 4.798 0 1 DJAF C[C@@H]1CC[C@]23COC(=O)C2=CCC[C@@H]3[C@]1(C)CCc1ccoc1 38259646 GYQICJPGOHABHH-JRJVTICQSA-N 314.425 4.528 0 1 DJAF Oc1cc(F)cc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1 45285189 KYLWDDSTKITRCN-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF O=C1Nc2ccc(Cl)cc2CN1CCCCc1ccccc1 45393141 FLLDEQNUTXJSER-UHFFFAOYSA-N 314.816 4.710 0 1 DJAF CCCCC1=Cc2ccc(Cl)cc2[P@](=O)(OCC)O1 49783945 ORYDRHADRMQBNJ-IBGZPJMESA-N 300.722 4.756 0 1 DJAF Cc1ccccc1-c1nnc2ccc(-c3ccc(F)cc3)cn12 82078631 QWBVKUKWOYIRAH-UHFFFAOYSA-N 303.340 4.511 0 1 DJAF CO[C@H](c1cc(C)no1)c1ccccc1COc1ccccc1C 103183724 VMKLADICGJRSHS-FQEVSTJZSA-N 323.392 4.606 0 1 DJAF Nc1cc(-c2nc3cc(Cl)c(F)cc3[nH]2)c2ccccc2c1 587252576 ZPIRPVLNELFANF-UHFFFAOYSA-N 311.747 4.758 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C)c3ccccc13)O2 587406714 UOLLHDWACMDWBH-FQEVSTJZSA-N 317.388 4.745 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(CC)cc1)CC2=O 587479532 IMYPCZDBQNBNGJ-LJQANCHMSA-N 310.393 4.614 0 1 DJAF Cc1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2n1 587956104 UDBUHLWNGGJJPX-GOSISDBHSA-N 313.404 4.641 0 1 DJAF C(=C1C2CC3CC(C2)CC1C3)c1nc2ccc3ncccc3c2[nH]1 587968956 XDCQCLXNOLFVMN-UHFFFAOYSA-N 315.420 4.951 0 1 DJAF Clc1nccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587970143 YXBVVGJZEGMFIM-CMDGGOBGSA-N 305.768 4.935 0 1 DJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CC[C@@]1(C)C(C)=CCC[C@H]1C 2356451336 BYJYGZSPMBBOKE-UXPWSPDFSA-N 318.457 4.677 0 1 DJAF Cc1ccc2cc3cc(C(=O)Nc4ccccc4F)oc3nc2c1 428969 SKXKOFBAPSAURH-UHFFFAOYSA-N 320.323 4.681 0 1 DJAF CSc1ccc([C@H]2CN3CCC[C@@H]3c3c(C)cccc32)cc1 1492917 XXJIJVCRQQOZNH-RTBURBONSA-N 309.478 4.999 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@@H]1C(C)(C)C(=O)CC[C@]21C 13302192 WENIWZBFJBCNNG-OXQOHEQNSA-N 300.442 4.725 0 1 DJAF biogenic Oc1ccc(C2=CCN(CCCCc3ccccc3)CC2)cc1 13805766 DLHZMEMVMJSESW-UHFFFAOYSA-N 307.437 4.504 0 1 DJAF CN(C)CCS[C@H]1Cc2ccccc2Oc2ccc(F)cc21 27556192 INRVONRQWAHNCU-SFHVURJKSA-N 317.429 4.510 0 1 DJAF CCC[C@@]1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21 35995184 ZEBPOFKSMDBBIP-OAHLLOKOSA-N 312.196 4.543 0 1 DJAF CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1 66260098 YTBOYUYWXPLZQM-IRXDYDNUSA-N 306.236 4.660 0 1 DJAF C[C@@H]1C[C@H](Nc2cncc(Oc3ccccc3)n2)CC(C)(C)C1 82068704 YQYVYIMPKQTPDE-CABCVRRESA-N 311.429 4.896 0 1 DJAF COc1ccccc1C[C@@H]1CCc2c1nc1cccc3c1c2CC3 587214841 VNGLVKFKLZNLDD-INIZCTEOSA-N 315.416 4.615 0 1 DJAF CCCC1CCC([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587405350 KTHXNPJDGBYSEC-JRSKDTKFSA-N 301.430 4.518 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(C1CCCC1)O2 587406502 RZDVYGDWGLUCHL-NRFANRHFSA-N 321.420 4.628 0 1 DJAF CC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)[C@H](O)C1 2356457943 FHCCVBIVOLVOIX-AQNXPRMDSA-N 306.490 4.928 0 1 DJAF Oc1ccc(C2=C(c3ccc(F)cc3)c3ccc(O)cc3C2)cc1 13673473 VFNJKWBUAUKQIJ-UHFFFAOYSA-N 318.347 4.752 0 1 DJAF CN(C)CCCCOc1ccccc1Cc1ccc(Cl)cc1 29245975 FVOAQASCKIOGCC-UHFFFAOYSA-N 317.860 4.651 0 1 DJAF C[C@@H](c1ccccn1)c1c(CCN2CCC2)sc2ccccc12 49112262 IQWBKNWLBVZZLG-HNNXBMFYSA-N 322.477 4.696 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2ccc(CC)cc2)n1 72103673 UGROFPARQQHVQV-OAHLLOKOSA-N 300.446 4.962 0 1 DJAF Cc1ccc(O[C@@H](c2ccc(Cl)c(Cl)c2)C2CNC2)cc1 150122086 XWYMOFXPTGWSON-KRWDZBQOSA-N 322.235 4.641 0 1 DJAF C[C@H]1c2ccoc2C[C@@H]2[C@H]1CC[C@@H]1[C@@](C)(CO)CCC[C@@]12C 238773965 ZFCORTSQUDARFO-FJSYCPKZSA-N 302.458 4.770 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C)CC1CCCCC1)O2 587404356 FJFWYIJNYQDUTQ-UGSOOPFHSA-N 301.430 4.518 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1C(C)(C)C)O2 587407136 XJLHMYOYXJMPNY-OAQYLSRUSA-N 323.436 4.755 0 1 DJAF Cc1c(CNc2nc3ccccc3o2)cccc1OCC(C)C 27433793 CMOJARCZDWPXQM-UHFFFAOYSA-N 310.397 4.783 0 1 DJAF CCCCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1N 66103342 XJDFASJILKQNKT-UHFFFAOYSA-N 305.425 4.990 0 1 DJAF O=C(c1ccc2ccccc2c1)C(F)(F)[C@@H](O)C1CCCCC1 95608635 ONGPFBMCUXDJSU-KRWDZBQOSA-N 318.363 4.599 0 1 DJAF Clc1cc2c3cc[nH]cc-3nc2c(Cl)c1OCC1CC1 100831990 CUYQLDJOBCKIJU-UHFFFAOYSA-N 307.180 4.763 0 1 DJAF O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccsc12 117559904 ZJWIJPRRJBELMF-UHFFFAOYSA-N 320.373 4.891 0 1 DJAF Cc1ccc(Nc2nnc([C@H](C)Oc3ccc(C)cc3)o2)cc1 169702759 UGFZEFPJDVDEGL-AWEZNQCLSA-N 309.369 4.570 0 1 DJAF CCc1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1CC 586878248 AXOYLHXGZNCKNM-UHFFFAOYSA-N 303.768 4.542 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](C(C)(C)C)CC1)O2 587403032 BVGMBPMGCBBYJZ-XOBRGWDASA-N 315.457 4.908 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C)[C@H](C)C1)CC2=O 587487436 ZSNWHLAKIGFLDL-QUJCMNEKSA-N 302.414 4.505 0 1 DJAF C[C@@]1([C@@H]2C[C@H]3C=C[C@H]2CC3)CC(=O)c2ccc3c(c2O1)CCCC3 587524208 LIKRURLSDNGSDK-CRRBVOBQSA-N 322.448 4.892 0 1 DJAF CCC(C)(C)c1ccc(OCc2nc3c(C)nc(C)cc3[nH]2)cc1 587565883 WHAUWWOHHAKXTG-UHFFFAOYSA-N 323.440 4.841 0 1 DJAF CCCc1nc(C(C)C)[nH]c1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C 653804944 XYWSPMYNOSXEDQ-JYYAWHABSA-N 317.521 4.646 0 1 DJAF Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C 1857637857 ZZJIAOWVSKZQGQ-LBPRGKRZSA-N 324.815 4.620 0 1 DJAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@](O)(C(C)(C)O)[C@H]2CC1 2356555007 FRFOGWIJWVRMIV-RAUXBKROSA-N 306.490 4.617 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H](O)[C@@H]1C(C)C 2356629049 PKQHNSVYCSSAAW-OTWHNJEPSA-N 320.473 4.574 0 1 DJAF c1ccc([C@@H]2SCc3nc4cc5ccccc5cc4n32)cc1 5542792 DQRKXWZEFXOJFA-IBGZPJMESA-N 302.402 4.983 0 1 DJAF CC(C)c1cccc(CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)O3)c1 14693413 HBVJEJOLVBVEHM-SXLOBPIMSA-N 300.442 4.865 0 1 DJAF CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O 15154491 CGAKBBMRMLAYMY-LZKPFJJBSA-N 316.441 4.633 0 1 DJAF CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1O 26296375 DXTRQPVAXDUKQA-SDNWHVSQSA-N 314.381 4.570 0 1 DJAF CCCCC[C@@H](C)NCc1coc(-c2ccc(C)c(OC)c2)n1 72181949 JONBCNZUZDLQCC-OAHLLOKOSA-N 316.445 4.717 0 1 DJAF Clc1ccccc1-c1nc(CN[C@H]2CCc3ccccc32)co1 72186247 GSICPKOEXUVESE-SFHVURJKSA-N 324.811 4.772 0 1 DJAF Cn1c(-c2ccsc2)cc2c(Nc3cccc(O)c3)nccc21 82078559 ZWMWPJPONWAHIE-UHFFFAOYSA-N 321.405 4.751 0 1 DJAF Cc1ccc(-c2cc(N[C@@H]3CCc4ccccc43)ncn2)cc1 82161253 XAEYLWKHNAUKRE-GOSISDBHSA-N 301.393 4.551 0 1 DJAF Fc1cc(Cl)cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586884824 JGCUCSZKNCQZKN-ACJLOTCBSA-N 312.775 4.727 0 1 DJAF Oc1ccc(-c2ccccc2-c2nc3ccc(F)cc3[nH]2)cc1 586898025 FDGIOPPXCAZTMX-UHFFFAOYSA-N 304.324 4.742 0 1 DJAF CC(C)Oc1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2c1 587251286 BAHZRJUKCZOAOE-UHFFFAOYSA-N 317.392 4.753 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1C(C)(C)C)O2 587406882 WXRKDYYFZIRGGQ-LPHOPBHVSA-N 301.430 4.518 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1-c1ccco1)O2 587413970 UTRSZMVXKDBRPW-IBGZPJMESA-N 319.360 4.544 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)C1CCCC1)CC2=O 587489948 PZXIYNUIKWPTLN-KPZWWZAWSA-N 302.414 4.505 0 1 DJAF Cc1c(Cl)ccc2nc(COC/C=C/c3ccccc3)[nH]c12 587781371 UHVMZTOANQKEEI-VMPITWQZSA-N 312.800 4.755 0 1 DJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cncc(Cl)c2[nH]1 587952276 NYPKCSIWOKEJTL-MJVIPROJSA-N 307.825 4.658 0 1 DJAF Cc1coc2c1[C@H](OCC(C)C)[C@]1(C)[C@@H](C)CCC[C@H]1C2=O 2356417775 LRFHZJLSJMHVQV-KODHJQJWSA-N 304.430 4.941 0 1 DJAF CC1(C)C=CN(C(=O)C(c2ccccc2)c2ccccc2)C=C1 1533217 LXLBYMXSZNKYLV-UHFFFAOYSA-N 303.405 4.714 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]21C 13302176 SSPROOYSWKLLIA-ZWOKBUDYSA-N 302.458 4.517 0 1 DJAF biogenic O=C(Nc1cccc2cnccc12)OCc1ccc(Cl)cc1 13608763 ASTMACHBRNYCGW-UHFFFAOYSA-N 312.756 4.637 0 1 DJAF CCCN(CCc1ccccc1)CCc1ccc(Cl)c(O)c1 13730708 IBYPWAJDLFCYIC-UHFFFAOYSA-N 317.860 4.543 0 1 DJAF C[C@@](O)(c1ccc2ccccc2c1)c1nc2ccccc2s1 64549334 ZOHCEYGJHAVSKT-LJQANCHMSA-N 305.402 4.705 0 1 DJAF CC(=O)CCCCCCCCCCCC[C@H]1CCC(=O)[C@@H](C)N1 84153830 VQHQDAAWFVGOFT-MOPGFXCFSA-N 323.521 4.966 0 1 DJAF biogenic,in-vitro Cn1cccc1[C@@H]1Nc2ccccc2N=C2CC(C)(C)CC(O)=C21 100629845 WUCUCMLLCKOSJZ-IBGZPJMESA-N 321.424 4.897 0 1 DJAF O=[S@@](Cc1cccs1)C(c1ccccc1)c1ccccc1 137218829 SBXYSZUJHLDOOB-OAQYLSRUSA-N 312.459 4.786 0 1 DJAF CCCCc1c(-c2ccccc2)nc(N)nc1-c1ccccc1 202065450 FVFVHKOSMZHGNQ-UHFFFAOYSA-N 303.409 4.735 0 1 DJAF Cc1ccc(-c2nc(-c3nc4cc(F)c(F)cc4[nH]3)cs2)o1 587016175 HKPOYFXGAJFNMR-UHFFFAOYSA-N 317.320 4.533 0 1 DJAF Cc1c(F)ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587152074 JRMRTTYXQYHAQV-WDEREUQCSA-N 302.299 4.560 0 1 DJAF Fc1cccc([C@H]2C[C@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587160428 CHFZGNFOECRGCC-NXEZZACHSA-N 322.170 4.675 0 1 DJAF CCOc1ccc(-c2cc3c4c(cccc4n2)CC3)c(OCC)c1 587214629 UDIQZWYAMOQFSF-UHFFFAOYSA-N 319.404 4.798 0 1 DJAF C[C@]1([C@H]2C[C@H]3CC[C@H]2C3)CC(=O)c2ccc3c(c2O1)CCCC3 587521331 BUYHLNYCFSFFNC-AEUSJWJYSA-N 310.437 4.726 0 1 DJAF CCC(CC)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821980 ZAJQKVYWFLZISI-PSLIRLAXSA-N 314.242 4.600 0 1 DJAF Cc1cnc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc2c1 587954903 CMHOKJMGBJAELR-GOSISDBHSA-N 313.404 4.641 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@H]1C1(CCOC)CCC1 963239035 IVSFDUBLJWQDNA-APWZRJJASA-N 301.474 4.591 0 1 DJAF COc1ccc2c(c1)[nH]c1c(C=Cc3ccccc3)nccc12 1857595299 GEBJRZUSAZLWAE-UHFFFAOYSA-N 300.361 4.895 0 1 DJAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H](CO)CCO[C@@]3(C)CC[C@H]12 2356406194 POZZIGTZOIZXKN-NDLGOLERSA-N 308.506 4.797 0 1 DJAF CC(=CCO)CCC1=C(C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C 2356794689 LIPBINRJMRQGEO-NLWGTHIKSA-N 306.490 4.619 0 1 DJAF CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21 13560902 SPMRKSIEUHZTAA-SUMWQHHRSA-N 322.235 4.798 0 1 DJAF CNCC[C@H](Oc1cccc2sc(F)cc12)c1ccccc1 28378946 XRNUTAPACJFQQW-HNNXBMFYSA-N 315.413 4.770 0 1 DJAF FC(F)(F)c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 28525717 YZLRMPIIVGXAIO-UHFFFAOYSA-N 322.355 4.960 0 1 DJAF O[C@@H]1Cc2ccc3ccccc3c2N[C@H](c2cccc(Cl)c2)C1 40937039 GQWYJHPHWZDDKA-MJGOQNOKSA-N 323.823 4.954 0 1 DJAF C[C@@H](CCO)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 86085110 MCHQEVJMCLOQAZ-QBYKVAOYSA-N 310.522 4.779 0 1 DJAF in-vitro Fc1ccc(Nc2nc(N3CCCCC3)nc3ccccc23)cc1 299829621 HSTMCFHJYLAXBW-UHFFFAOYSA-N 322.387 4.503 0 1 DJAF NC[C@]1(c2ccccc2)CC[C@H](OC/C=C/c2ccccc2)CC1 299847127 JACSEOHFDRDIAI-VKAAWDBRSA-N 321.464 4.556 0 1 DJAF CC(C)(C)c1cccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c12 586906414 MGHSFSAJXIQHRN-WJDWOHSUSA-N 318.376 4.529 0 1 DJAF Cc1ccc(SCc2nc3cc(F)c(F)c(F)c3[nH]2)c(C)c1 586963521 LSMVSUOFORKAMF-UHFFFAOYSA-N 322.355 4.889 0 1 DJAF CC(C)(C)n1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587514625 HSKQRFGOUVVLIM-IBGZPJMESA-N 323.436 4.828 0 1 DJAF Cc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)o1 587532334 LEEYOALBGMHLTE-HXUWFJFHSA-N 310.393 4.656 0 1 DJAF COc1cc(C2(c3nc4cc(C)cc(C)c4[nH]3)CC2)ccc1C 587927125 NVEJSQQJXFJRBT-UHFFFAOYSA-N 306.409 4.577 0 1 DJAF C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CC[C@@H]1O[C@@]12C 653762876 ZIERSMJBWUDONC-TZGMAQLOSA-N 320.473 4.808 0 1 DJAF CCCc1cccc([C@@H]2N[C@H]3CC[C@H]3c3ccc(OC)cc32)c1 962995335 MUKCTFHGVBMZJB-JBACZVJFSA-N 307.437 4.586 0 1 DJAF Cc1coc2c1[C@H](OCC(C)C)[C@]1(C)[C@@H](C)CCC[C@@H]1C2=O 2356417776 LRFHZJLSJMHVQV-QABNGEJJSA-N 304.430 4.941 0 1 DJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@H]1CC3(C)[C@H]4CC12C[C@H]43 2356429306 QWWXGARNBHQBCK-XVRIJUSRSA-N 316.485 4.818 0 1 DJAF CC(=CCO)CC1=C(CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 2356528603 AUMLCVNLZJLOHA-FXAWDEMLSA-N 320.473 4.713 0 1 DJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2597095 AURFZBICLPNKBZ-OCHQKFOUSA-N 318.501 4.595 0 1 DJAF Cc1cc2nc3n(c2cc1C)[C@H](c1c(F)cccc1F)SC3 5552977 HCPAEUVAOSHABF-KRWDZBQOSA-N 316.376 4.725 0 1 DJAF COc1ccc2c(c1)-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3 13490444 GHHQOEGOQYZOJT-UHFFFAOYSA-N 307.393 4.862 0 1 DJAF C[C@H](Cc1ccc(Cl)cc1)Nc1nc2ccccc2s1 43023428 SSNXHVVYEQKECS-LLVKDONJSA-N 302.830 4.993 0 1 DJAF O=C1N[C@@H](c2ccccc2)c2c(ccc3oc4ccccc4c23)O1 72172075 OBBXDTKPDPRMGE-IBGZPJMESA-N 315.328 4.777 0 1 DJAF NC(=O)c1ccccc1Nc1ccc(/C=C/c2ccccc2)cc1 95577205 QQBRYMUXUBLRID-ZHACJKMWSA-N 314.388 4.700 0 1 DJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)C[C@H]2CC[C@H]1N2C 100742007 WZYNIEYWUWEBLZ-SOAMZJECSA-N 313.485 4.530 0 1 DJAF C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C 142297049 LMKQDWXVLOQYEK-XRTDWUIWSA-N 302.458 4.769 0 1 DJAF FC(F)(F)Oc1cccc2nc(/C=C/c3ccsc3)[nH]c12 587025343 IMUZREZPDQNQNC-SNAWJCMRSA-N 310.300 4.693 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1C)CC2=O 587491249 VCLNXIXGEJGTPE-HXUWFJFHSA-N 310.393 4.534 0 1 DJAF COc1cncc(-c2cncc(Nc3cccc(Cl)c3)c2)c1 1857579867 LLANDGGCZWWYTN-UHFFFAOYSA-N 311.772 4.549 0 1 DJAF CC1=CC=C2CCC(=C[C@@H](O)CC(C)=CCC1)COC2(C)C 2356801021 QJPQYWMDYZDSCU-IBGZPJMESA-N 302.458 4.866 0 1 DJAF CC(=O)N1c2ccccc2[C@H](C)[C@H]1c1[nH]c2ccccc2c1C 1654384 GMJDOKYWXPAYTM-RBZFPXEDSA-N 304.393 4.688 0 1 DJAF C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 29211988 ZZDXRSKJVYHRCE-GXALSZIHSA-N 300.442 4.667 0 1 DJAF C(=C\[C@@H]1CCCN(CCCOc2ccccc2)C1)\c1ccccc1 29327009 ZWINYGIASUUVGM-NALLFNBYSA-N 321.464 4.881 0 1 DJAF CCCN(CC1CC1)c1cc(Oc2cccc(Cl)c2)ncn1 82067773 SDXKRUCFHJJASF-UHFFFAOYSA-N 317.820 4.549 0 1 DJAF Cc1cccc(-c2cc(NC[C@H](C)c3ccccc3)ncn2)c1 82162123 DURKUYLJZFQLRE-INIZCTEOSA-N 303.409 4.668 0 1 DJAF CC/C=C/CCCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405604 MIYLHRIQPYWDNC-RGDDUWESSA-N 301.430 4.828 0 1 DJAF C[C@H](Cc1ccccc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526818 SZIZVFWMYQNXGD-QVKFZJNVSA-N 320.432 4.778 0 1 DJAF O=C(O)CCCc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12 587634789 RDPRLSXPQPDCBT-UHFFFAOYSA-N 315.319 4.520 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H](O)[C@H]1C(C)C 2356629048 PKQHNSVYCSSAAW-IPMKNSEASA-N 320.473 4.574 0 1 DJAF CC(C)(C)CN1[C@@H]2CCCC[C@H]2N(CC(C)(C)C)P1(C)=O 5885309 GZBIJJQBRYAUSP-HUUCEWRRSA-N 314.454 4.830 0 1 DJAF CC[C@H](C)c1cc(-c2[nH]ncc2-c2ccccc2)c(O)cc1OC 28459828 CPUJMYKUKIEIAV-ZDUSSCGKSA-N 322.408 4.971 0 1 DJAF CC(C)(C)C1CCC(C(=O)NCCCc2ccccc2)CC1 66113954 MRLDDTSAUFMQCY-UHFFFAOYSA-N 301.474 4.588 0 1 DJAF C[C@@H]1CCCC[C@@H]1N(C(=O)c1cc(C2CC2)on1)C1CCCC1 73403500 HMRCUYGASMXTND-DYVFJYSZSA-N 316.445 4.516 0 1 DJAF CCc1ccc(Oc2c(C)oc3cc(O)c(CC)cc3c2=O)cc1 299871266 YFYNADBVPIBBNC-UHFFFAOYSA-N 324.376 4.724 0 1 DJAF Nc1ccc(-c2ccc3nc(C4(F)CCCCC4)[nH]c3c2)cc1N 587132030 HMXCTMIJZBIWPF-UHFFFAOYSA-N 324.403 4.523 0 1 DJAF Oc1c(F)cc(F)cc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587134618 RGAFRAZDKXUMOV-UHFFFAOYSA-N 315.106 4.521 0 1 DJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)c(F)cc3[nH]2)c1 587161920 TUDJPFDTGCIYDK-WDEREUQCSA-N 304.727 4.766 0 1 DJAF O=C1C[C@@H](c2ccc3c(c2)CCC3)Oc2c1ccc1c2CCCC1 587523484 JHPVFOFZCMPVBF-NRFANRHFSA-N 318.416 4.761 0 1 DJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1ccccc1C(C)C 587635103 GWXGAQAOUNOOFD-UHFFFAOYSA-N 310.372 4.991 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3cc(C)c(Cl)cc3[nH]2)c1 587931135 MEFUZQGJEZVSCA-NSHDSACASA-N 314.816 4.880 0 1 DJAF C(=C/c1ccccc1Oc1ccccc1)\c1nc2cnccc2[nH]1 587951052 VNKRKKWNMPXSAT-ZHACJKMWSA-N 313.360 4.921 0 1 DJAF O=C(CCc1ccccc1)c1nc2c(Cl)cc(Cl)cc2[nH]1 587953551 LYZKLYDLMRTNHL-UHFFFAOYSA-N 319.191 4.685 0 1 DJAF CCN(CCCc1ccccc1)[C@@H]1CCc2ccsc2CC1 1911583996 RBALHJMWHWPFDQ-LJQANCHMSA-N 313.510 4.950 0 1 DJAF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356545564 VPTJMFZNOMDWJS-CGRRXUGTSA-N 318.501 4.595 0 1 DJAF CC(C)n1c2ccccc2c2cc(NC(=O)C(F)(F)F)ccc21 13490271 STNSGENUYZWKIM-UHFFFAOYSA-N 320.314 4.876 0 1 DJAF CC(C)c1nc2nc(-c3ccccc3)nc(-c3ccccc3)c2[nH]1 13686541 WOKKQPCDRVUEPM-UHFFFAOYSA-N 314.392 4.810 0 1 DJAF in-vivo CCN(CC)CCC[C@H](C)Nc1nccc2c1[nH]c1ccccc12 28384955 DTHGFKHEEQPYKU-HNNXBMFYSA-N 324.472 4.639 0 1 DJAF C[C@@H](Nc1ncc(-c2ccccc2)n1C)c1ccc(Cl)cc1 29328468 KKRADEMHUPRKQZ-CYBMUJFWSA-N 311.816 4.914 0 1 DJAF Cc1ccc(-c2csc(-c3cccc(C(=O)O)c3)n2)cc1C 59611996 IPROVYWRGBUCLC-UHFFFAOYSA-N 309.390 4.792 0 1 DJAF COc1cccc(-c2cc(-c3cc4ccccc4n3C)no2)c1 95563152 GZPWPTVQNVKCQN-UHFFFAOYSA-N 304.349 4.509 0 1 DJAF NC(=O)c1ccccc1Nc1ccc(/C=C\c2ccccc2)cc1 95580498 QQBRYMUXUBLRID-KHPPLWFESA-N 314.388 4.700 0 1 DJAF c1ccc2c(c1)Sc1ccccc1N2CC[C@@H]1CCCCN1 315298983 KCQNCMODOHACEY-HNNXBMFYSA-N 310.466 4.822 0 1 DJAF Cc1cc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2cc1F 587098557 SODCDSQTYDHCMI-UHFFFAOYSA-N 312.241 4.835 0 1 DJAF CCOc1ccccc1C(=O)c1coc2ccc(Cl)cc12 587276076 JNVISMYJXJTKLY-UHFFFAOYSA-N 300.741 4.716 0 1 DJAF CC[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504114 MRPKHGLDEZTRBZ-OAQYLSRUSA-N 324.395 4.975 0 1 DJAF Oc1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587956154 WAHFJUFCUCVBBP-GOSISDBHSA-N 314.388 4.643 0 1 DJAF CC1(C)CC(C)(C)CC(O)(C2(O)CC(C)(C)CC(C)(C)C2)C1 1632277 BRCZBTFRPMEDIG-UHFFFAOYSA-N 310.522 4.921 0 1 DJAF Cc1c(C)c2c(c(C)c1N)C[C@](C)(CCc1ccc(F)cc1)O2 3776379 MHYNVJVRWPXSMU-FQEVSTJZSA-N 313.416 4.660 0 1 DJAF CC1=C(CC(=O)O)c2cc(Cl)ccc2/C1=C\c1ccoc1 34372111 TVDUJJFQSQWXMR-NSIKDUERSA-N 300.741 4.735 0 1 DJAF CC(C)[C@H]1C[C@@H](OC(c2ccccc2)c2ccccc2)CCN1C 40861146 IEZNENQPFVMLHV-LEWJYISDSA-N 323.480 4.911 0 1 DJAF Oc1ccc(-c2cscc2-c2ccc(O)cc2F)c(F)c1 95587219 APIVWORSVXKTBM-UHFFFAOYSA-N 304.317 4.772 0 1 DJAF O[C@H]1/C(=C/c2ccccc2)[C@H](NC2CCCCC2)c2ccccc21 147171062 IHZULEVGBMMXLL-ILWHFTEDSA-N 319.448 4.781 0 1 DJAF Nc1nc2cc3ccccc3c-2c(Nc2ccc(Cl)cc2)[nH]1 169727968 YMZOSFQZYRLZIT-UHFFFAOYSA-N 308.772 4.647 0 1 DJAF C=Cc1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1 586881074 KLLXLZACTLRFIA-UHFFFAOYSA-N 317.161 4.775 0 1 DJAF Cc1cc(Cl)cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586887016 RSKPDMBTQQFGCL-BEFAXECRSA-N 308.812 4.896 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2ccc(OC(C)C)cc2[nH]1 587066227 KMBYNJFVHXDRDO-UHFFFAOYSA-N 315.804 4.712 0 1 DJAF Fc1ccc(/C=C/c2nc3cc(Cl)c(F)cc3[nH]2)c(F)c1 587147949 DKQDANABLDDRLX-DUXPYHPUSA-N 308.690 4.804 0 1 DJAF O=C(c1cnn(-c2ccccc2)c1)c1coc2ccc(Cl)cc12 587279173 XUEXMFYYNXWGAC-UHFFFAOYSA-N 322.751 4.503 0 1 DJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)Cc1ccc(C)cn1 963235685 XFYLXULMYNHRRJ-DYESRHJHSA-N 308.469 4.505 0 1 DJAF COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3 13470770 VBUUALSHELCWMH-UHFFFAOYSA-N 307.393 4.862 0 1 DJAF C[C@@H](CCCNC(C)(C)C)Nc1ccnc2cc(Cl)ccc12 299835154 KPNJIMMNBGMVOJ-ZDUSSCGKSA-N 319.880 4.857 0 1 DJAF c1ccc2cc(-c3ccc4c(c3)SN3CCCN=C43)ccc2c1 299868808 SINIZXOKMGOVRD-UHFFFAOYSA-N 316.429 4.980 0 1 DJAF c1ccc(Oc2ncccc2-c2nc3ccncc3s2)cc1 584904671 BEFVRNYCLDLVCZ-UHFFFAOYSA-N 305.362 4.546 0 1 DJAF in-vitro Cc1cnc(Cl)c2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c12 587032838 BIXIUVLIBSFIEI-QMMMGPOBSA-N 317.845 4.773 0 1 DJAF CC1(C)CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587207971 PCOQNRIOFZAKTI-UHFFFAOYSA-N 313.400 4.961 0 1 DJAF CNc1cccc(-c2cccc(-c3nc4c(C)ccnc4[nH]3)c2)c1 587233520 ROQYFOFUJJNTQU-UHFFFAOYSA-N 314.392 4.642 0 1 DJAF CCn1c2ccccc2c2cc(-c3nc4ncccc4[nH]3)ccc21 3820665 CBYSVGYZRUNVGS-UHFFFAOYSA-N 312.376 4.753 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(OC=O)CCC[C@]21C 14614509 LHNCQXBBPDDBCQ-ZCNNSNEGSA-N 300.442 4.746 0 1 DJAF biogenic CC(C)c1c(O)ccc2c1CC[C@@H]1C(C)(C)C(=O)CC[C@]21C 14768482 AOHUEFCBXPOOLQ-OXQOHEQNSA-N 300.442 4.725 0 1 DJAF biogenic Fc1ccc(C2=NO[C@@H]3CCCCCC[C@H]23)cc1C(F)(F)F 95578415 PTCNDYVSDJGJEI-SMDDNHRTSA-N 315.310 4.918 0 1 DJAF Cc1cc(Sc2nnc3oc(O)cc(C)c2-3)c(C)cc1Cl 101055679 SLCTVMGFOYFJBK-UHFFFAOYSA-N 320.801 4.610 0 1 DJAF Cc1cc(Cl)cc2nc(-c3cccc4c3OCC4(C)C)[nH]c12 586912011 OAXPXTPSDDRIBV-UHFFFAOYSA-N 312.800 4.862 0 1 DJAF CC(C)c1c(CC(=O)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629166 XGTUCCDTOHEZTE-UHFFFAOYSA-N 321.701 4.758 0 1 DJAF COc1cc(-n2nc3cc2Oc2ccc(F)cc2-3)ccc1Cl 587872830 RNAJMSJNAQWOIB-UHFFFAOYSA-N 316.719 4.446 0 1 DJAF CCC=CC=C[C@H](O)CC=CCCCCCCCC(=O)OC 2356313082 RYLUYAJVQTYWBR-SFHVURJKSA-N 308.462 4.720 0 1 DJAF CC1(C)CCC[C@]2(C)C(CCc3ccoc3)=C(C(=O)O)C=C[C@@H]12 15167707 SQFMZTFXAJGMNA-FXAWDEMLSA-N 314.425 4.996 0 1 DJAF biogenic Oc1c(C2=NCCCCC2)c2ccccc2n1-c1ccccc1 27441076 GNIDLIPXQPNEIB-UHFFFAOYSA-N 304.393 4.699 0 1 DJAF CO[C@@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCCC=C12 36289455 BBWNGNWLDMFXAW-UWZCCJDQSA-N 302.458 4.533 0 1 DJAF CCCCCCOc1ccc(CCC(=O)C(F)(F)F)cc1 40392138 UOOMUFUVLSIOFF-UHFFFAOYSA-N 302.336 4.710 0 1 DJAF in-vivo C[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 96095490 SQEKYOLLXDEHLF-PEWQHUSOSA-N 318.457 4.964 0 1 DJAF in-vitro CC1=CC[C@]23C[C@H]1OC[C@H]2CC[C@@H]3[C@H](C)CC/C=C(\C)C(=O)O 238783266 MPDSWPMWTGRSJE-GMESBDOBSA-N 318.457 4.585 0 1 DJAF Cc1ccc(SCc2nc3cc(F)cc(F)c3[nH]2)c(C)c1 586963561 MXAYUFWJRGOBGF-UHFFFAOYSA-N 304.365 4.750 0 1 DJAF OCc1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1 587153023 JVZAYRKJWNFZIS-UHFFFAOYSA-N 318.351 4.528 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1C(C)C)CC2=O 587478179 FEONLBAOPBPOKC-UZLBHIALSA-N 316.441 4.895 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)CC1(C)C 587487037 YSOWZFDKRSBSNU-FQEVSTJZSA-N 316.441 4.895 0 1 DJAF CC(C)c1ccc(O)c2c1CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 2356457815 AATAEFKOGVRLNH-VDGAXYAQSA-N 316.441 4.611 0 1 DJAF COC(=O)c1ccc(OC)c(CC=C(C)CCC=C(C)C)c1 2356627499 KTZGUJOOGORFGG-UHFFFAOYSA-N 302.414 4.717 0 1 DJAF COC(C)(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@H](O)CC[C@@]21C 2356710705 PLAWCHHGVYSNLQ-UEXGIBASSA-N 316.485 4.569 0 1 DJAF O=C(c1ccccc1)c1ccc2ncc(-c3ccccc3)nc2c1 13756094 XAPTWBGBANPVJT-UHFFFAOYSA-N 310.356 4.528 0 1 DJAF Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC(C)(C)C)n1 28824791 XKBQVXRYWGLCCU-UHFFFAOYSA-N 309.335 4.681 0 1 DJAF Cc1[nH]c2c(Cl)c(Cl)ccc2c(=O)c1-c1ccccc1 64541061 LVEFFGZGIIIVLY-UHFFFAOYSA-N 304.176 4.810 0 1 DJAF CC1=CCC[C@@](C)(O)C=C[C@H](C(C)C)CC=C(C)CC(=O)C1 299807075 QZVGSTYTRPBOKT-UYAOXDASSA-N 304.474 4.992 0 1 DJAF Cc1cc(O)c(C2=NO[C@H](c3ccccc3)C2)c(C)c1Cl 299855927 CATDXXOEGMZGGE-HNNXBMFYSA-N 301.773 4.528 0 1 DJAF Fc1c(Cl)cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F 586883865 MCOGCKDAAQTGOZ-HZLNVJGASA-N 322.786 4.962 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1CCC)CC2=O 587484436 RZOTZWYROAOYHC-BFUOFWGJSA-N 302.414 4.649 0 1 DJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(F)c(Cl)c3)n1)O2 587874127 QOQZGZYZFXMPDK-UHFFFAOYSA-N 304.683 4.577 0 1 DJAF Cc1cc2ccccc2nc1-n1nc2cc1Oc1ccc(F)cc1-2 587876148 ZVHTTYIYSWUHQH-UHFFFAOYSA-N 317.323 4.641 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccnc(Cl)c2[nH]1 587950901 DYVLTZQRSOYPHA-WZRBSPASSA-N 307.825 4.658 0 1 DJAF Cc1ccc([C@@H]2CCC[C@@]23NCCc2cc(C)c(F)cc23)cc1 962143795 JFKIPUBBXUHWAZ-GHTZIAJQSA-N 309.428 4.751 0 1 DJAF CC(C)c1ccc2c(c1O)CC[C@@H]1[C@@](C)(CO)CCC[C@]21C 2356504652 ZGQGBEGMJCXLOB-MISYRCLQSA-N 302.458 4.518 0 1 DJAF COc1ccc2c(c1)O[C@H](c1cccc(CC=C(C)C)c1)CC2=O 28653802 VKPMSWMZYVKLMW-FQEVSTJZSA-N 322.404 4.910 0 1 DJAF C/C1=C/C=C(\C(C)C)[C@@H](O)[C@H](O)/C(C)=C/CC/C(C)=C/CC1 39329362 LBNWKNLAXODPTN-OUGMULRYSA-N 304.474 4.704 0 1 DJAF Cc1cc(=O)c(-c2ccc(Oc3ccc(F)cc3)cc2)c(C)[nH]1 45167241 APJAXVCQOSHFDL-UHFFFAOYSA-N 309.340 4.590 0 1 DJAF CCO[C@@H](c1ccc(Cl)cc1)[C@H](SC(C)C)n1ccnc1 45356731 NDYIEXPEQXABQD-HOTGVXAUSA-N 324.877 4.955 0 1 DJAF CCCN(CCc1ccc(C)cc1)[C@H]1CCc2c(O)cccc2C1 84688488 OGGBZQYMCSUKHZ-FQEVSTJZSA-N 323.480 4.513 0 1 DJAF C/C1=C\[C@@H](O)C/C(C)=C/CC[C@](C)(O)/C=C\[C@H](C(C)C)CC1 140238472 YAVOSCLYGFQIKY-CQYKYABPSA-N 306.490 4.783 0 1 DJAF C[C@H](SCc1ccccc1)c1nc2cc(F)c(F)c(F)c2[nH]1 586962736 GZEGUZDPOUXTBW-VIFPVBQESA-N 322.355 4.975 0 1 DJAF CCc1ccc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2c1 587026558 FTWQHBTYNFJMBX-UHFFFAOYSA-N 323.421 4.741 0 1 DJAF COc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1 653816977 KPDPXZHRIIYQSF-UHFFFAOYSA-N 323.480 4.583 0 1 DJAF O=C(Nc1cc(F)cc(C(F)(F)F)c1)c1cccc(Cl)c1 1857549107 VXZZARSJEZLMLS-UHFFFAOYSA-N 317.669 4.750 0 1 DJAF CCC=C[C@H](CC)C[C@@]1(CC)C=C(CC)C(=CC(=O)OC)O1 2356433492 KQEJJCDYCOPPSL-KXBFYZLASA-N 306.446 4.941 0 1 DJAF CC1=CCC[C@@H]2[C@]1(C)C[C@H]1OC(=O)[C@@]2(CCc2ccoc2)[C@H]1C 2356469753 ZPVBIJINMBNDCY-UZKILMIQSA-N 314.425 4.526 0 1 DJAF CC(C)c1cc2c(c(O)c1O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O 14410892 XBFPSGWGBRXCFV-STXHMFSFSA-N 318.457 4.742 0 1 DJAF biogenic CC(C)(CNc1noc2cccc(Cl)c12)c1ccccc1 34948347 BQRNSMCVZHAGDM-UHFFFAOYSA-N 300.789 4.871 0 1 DJAF c1ccc(C[C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45388665 LXEVBBVJFDSXQF-IBGZPJMESA-N 311.388 4.939 0 1 DJAF CCCCC1=Cc2ccc(Cl)cc2[P@@](=O)(OCC)O1 49783946 ORYDRHADRMQBNJ-LJQANCHMSA-N 300.722 4.756 0 1 DJAF Oc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1 89469037 RLOHGRPRQRYOFC-UHFFFAOYSA-N 302.786 4.913 0 1 DJAF CCCC1(c2nc3ccc(F)c(Br)c3[nH]2)CCC1 586877618 HEPQPKKQTVSKIA-UHFFFAOYSA-N 311.198 4.686 0 1 DJAF CC[C@]1(C)C[C@@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586887748 HSDMIIOAGYPBFH-JMCQJSRRSA-N 319.277 4.516 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4ccc(Cl)nc4[nH]3)c2)cc1 586899404 VXMZWDXXEWHSIY-UHFFFAOYSA-N 321.767 4.651 0 1 DJAF Cc1cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2cc1Cl 587084514 OFJHNODQJQORIA-UHFFFAOYSA-N 312.587 4.894 0 1 DJAF Cc1ccc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c2c1C 587241531 FJFRQSVGOKMNKS-UHFFFAOYSA-N 321.424 4.831 0 1 DJAF Cc1cccc(OCc2nc3ccc4c(c3[nH]2)CCCC4)c1C 587563717 HRIFDFXGJNHIEF-UHFFFAOYSA-N 306.409 4.638 0 1 DJAF Cc1[nH]c2cccc(F)c2c1[C@@H]1CCCN1C(=O)OC(C)(C)C 587636869 MZHZKWVURFBXDG-AWEZNQCLSA-N 318.392 4.687 0 1 DJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(F)c(F)cc2[nH]1 587950333 BECUNPWDDDWBKP-UVWXRNBGSA-N 308.372 4.888 0 1 DJAF c1ccc2c(c1)ncc1[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951772 QFYFPICVFLZNGF-UHFFFAOYSA-N 315.376 4.709 0 1 DJAF Nc1oc2cnccc2c1Nc1cccc(-c2ccccc2)c1 1857771831 BTTBNNDGPJXLBZ-UHFFFAOYSA-N 301.349 4.821 0 1 DJAF CCC=CCC=CCC=CC=C[C@@H](O)CC=CCCCC(=O)O 2356666376 WLOUCHKFBGGNEB-LJQANCHMSA-N 318.457 4.964 0 1 DJAF COc1ccc(-c2coc3c(C(=O)NC(C)C)cccc23)c(C)c1 61896810 WFXDWVYWXUUUNS-UHFFFAOYSA-N 323.392 4.555 0 3 DJAF CCCN(Cc1ccccc1)[C@@H]1CCc2ccc3[nH]ccc3c2C1 13741737 UQIBBMPERXPJEF-LJQANCHMSA-N 318.464 4.937 0 1 DJAF Cc1ccccc1[C@H]1CC(=O)Oc2cc(C)c(Cl)c(C)c21 13814072 MRITZQKMPWHQIM-CQSZACIVSA-N 300.785 4.706 0 1 DJAF CCCCCCOc1cc(C)c(C(=O)CCN2C[C@H]2C)c(C)c1 42965545 WGCCZKHMIDCARA-OQHSHRKDSA-N 317.473 4.539 0 1 DJAF CC1=C2C=C3CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3C[C@H]2OC1=O 238773654 ZXEVPUOHSXARBR-WWNBULGVSA-N 300.442 4.801 0 1 DJAF Clc1ccc(C2(c3nnc4c(C5CCC5)cccn34)CC2)cc1 299835003 UTNGGQLDLOPGEY-UHFFFAOYSA-N 323.827 4.730 0 1 DJAF Cc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cc1C 587028304 PXLVEDOOGZMZRO-UHFFFAOYSA-N 305.406 4.970 0 1 DJAF CC(C)(C)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587175371 BWEOFMBCHVWGEY-UHFFFAOYSA-N 317.795 4.639 0 1 DJAF CCCc1c(CC)nc2cccc3c2c1-c1ccccc1C3=O 587207780 VRAHZQRWZCIMIZ-UHFFFAOYSA-N 301.389 4.961 0 1 DJAF O=C1C[C@@H](c2cscc2Cl)Oc2c1ccc1c2CCCC1 587535110 IIIVDKZGULEJEG-INIZCTEOSA-N 318.825 4.987 0 1 DJAF CC(C)[C@@H]1[C@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12 13801923 LUTMDLOYQQVPTF-BHDDXSALSA-N 305.465 4.873 0 1 DJAF Nc1nccc2ccc(NCc3ccc(Cl)c(Cl)c3)cc12 66166999 HECVCVKWJGESHH-UHFFFAOYSA-N 318.207 4.736 0 1 DJAF C[C@@H](CCc1ccccc1)NCc1coc(-c2ccc(F)cc2)n1 72184856 RAABXBCWDGGCAP-HNNXBMFYSA-N 324.399 4.592 0 1 DJAF CC[C@@H](C)Nc1ncc(-c2ncc(C)o2)c(-c2ccccc2C)n1 82177580 BMCGIXCBVGZKOQ-CYBMUJFWSA-N 322.412 4.626 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCc1ccc(C)c(C)c1)O2 587406667 UAXNHEDMMOARGN-KRWDZBQOSA-N 323.436 4.551 0 1 DJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](C(C)C)C1)CC2=O 587486040 WWEBPFORZGARKY-JLTOFOAXSA-N 316.441 4.895 0 1 DJAF CCc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526829 TWTFQPLMJOGNLV-FQEVSTJZSA-N 306.405 4.834 0 1 DJAF Cc1c(CNc2nc3ccccc3[nH]2)cccc1OCC(C)C 27435356 OCIWNDRKVAHVGT-UHFFFAOYSA-N 309.413 4.518 0 1 DJAF C/C1=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC/C(C)=C/CC1 45495305 NPSBLVCLWPSNIZ-XHQPGYRNSA-N 304.474 4.944 0 1 DJAF CCCCc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 64454302 XGLKGRUUNXFSMS-UHFFFAOYSA-N 304.773 4.753 0 1 DJAF c1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1 96286002 QFEGGVFNZHCEMI-UHFFFAOYSA-N 324.387 4.628 0 1 DJAF Cc1ccc([C@@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834466 UHZGETFOMOYETC-SJBKTWHCSA-N 321.464 4.726 0 1 DJAF CCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 103283156 PWFXAVUXGZSBMF-KRWDZBQOSA-N 315.363 4.826 0 1 DJAF O=C(Nc1cc2ccc(Sc3ccccc3)cc2cn1)C1CC1 169699966 CNLOENANXWJVCZ-UHFFFAOYSA-N 320.417 4.735 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4cc(F)cc(F)c4[nH]3)c2)cc1 586897646 HPFBKNXHJBSNRX-UHFFFAOYSA-N 322.314 4.881 0 1 DJAF Cc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1Br 586900665 CXMHZPQZEPSXQF-UHFFFAOYSA-N 317.186 4.771 0 1 DJAF CC(C)(C)c1cccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc12 586917486 GMMYPAGQBCJKDV-UHFFFAOYSA-N 318.376 4.634 0 1 DJAF Clc1ccc2c(c1)C[C@@H](c1nc3ccc(Cl)cc3[nH]1)O2 587080809 PWAGEMZLFPCRDQ-AWEZNQCLSA-N 305.164 4.546 0 1 DJAF Nc1ccccc1-c1ccc(-c2nc3c(F)cccc3[nH]2)cc1 587249740 FJJVDEKVLBKGFH-UHFFFAOYSA-N 303.340 4.618 0 1 DJAF CCc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12 1857773199 KUJVWFVTDJCVDN-UHFFFAOYSA-N 321.302 4.735 0 1 DJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)C(=O)C[C@@]2(C)C(C)=CCC[C@@H]12 2356379783 HWCYFTKMERSBHI-VUBSUSDNSA-N 318.457 4.775 0 1 DJAF CC1=CC=C(C(C)(C)O)CCC(C)=C[C@H](O)CC(C)=CCC1 2356793369 KKOODQDSJQNDOY-LJQANCHMSA-N 304.474 4.848 0 1 DJAF CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(Cl)c3c2C1 13738696 AXWVKOPRBOVXMC-CQSZACIVSA-N 304.865 4.801 0 1 DJAF O=C1CCCC2=NC(c3ccccc3)=C[C@@H](c3ccc(F)cc3)[C@H]12 169723772 ZLNJOUMMLDVBOW-UWJYYQICSA-N 319.379 4.774 0 1 DJAF Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)CCC[C@H]1C2 238731184 JRLAQPPIOLHSLM-OJFPTFHUSA-N 304.430 4.827 0 1 DJAF Cc1cccc(Nc2ncnc3ccc(-c4cncs4)cc23)c1 299851799 JWTNGHSTZHXTEI-UHFFFAOYSA-N 318.405 4.805 0 1 DJAF O=C(O)CCc1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632884 MCAOLAZQLLZISI-UHFFFAOYSA-N 317.747 4.645 0 1 DJAF COc1ccc(C[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1OC 587926719 NXKCEOXNPPXKFV-CQSZACIVSA-N 324.424 4.543 0 1 DJAF Oc1ccc2cc(-c3cc(Cl)c(O)c4ncccc34)oc2c1 653749346 HMWXOZDGBHHCKY-UHFFFAOYSA-N 311.724 4.713 0 1 DJAF CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ncc[nH]1 13472115 LWKRTPRZNWECBK-UHFFFAOYSA-N 306.433 4.600 0 1 DJAF CC1(C)C(=O)Nc2ccc(-c3cc(Cl)cc(Cl)c3)cc21 13860672 CQXYSOWCFMSEJU-UHFFFAOYSA-N 306.192 4.890 0 1 DJAF CCc1c(C)cc(O)c2c1C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 14446166 VAQGGHGGSBVPPR-UZLBHIALSA-N 300.442 4.933 0 1 DJAF biogenic CC(C)=CC(=O)OCc1c(C)coc1Cc1cccc(C)c1C 14694241 SZGWBVHLZGOUNJ-UHFFFAOYSA-N 312.409 4.805 0 1 DJAF biogenic CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21 29482958 CXYCPKLEUHDCJT-BLLLJJGKSA-N 310.199 4.929 0 1 DJAF Cc1ccc([C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)cc1 169317810 WCKWOHBWTHUQAW-DYESRHJHSA-N 314.432 4.514 0 1 DJAF Cc1cccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c12 587076674 YHVYMVBTBQBQHN-UHFFFAOYSA-N 322.799 4.686 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cc(F)cc(F)c2[nH]1 587156316 UAGMTLRPAIBQGS-ZDUSSCGKSA-N 306.287 4.510 0 1 DJAF C[C@@H](CSc1ccc(F)cc1)c1nc2c(Cl)ccnc2[nH]1 587170669 UCGSBPQUIHHAHE-VIFPVBQESA-N 321.808 4.646 0 1 DJAF CCCOc1cccc(Cc2nc3cc(C)c(Cl)cc3[nH]2)c1 587570741 XNCCWGNQVLIXSK-UHFFFAOYSA-N 314.816 4.904 0 1 DJAF COc1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587962695 VZLTVYXNUJMIPM-UHFFFAOYSA-N 314.388 4.829 0 1 DJAF CCCN1[C@@H](c2ccc3cc[nH]c3c2)c2ccccc2C[C@H]1C 963234353 VFFOQGANHHUMOW-VFNWGFHPSA-N 304.437 4.914 0 1 DJAF Oc1ccc2c(c1)[C@@H](C1CCC(c3ccccc3)CC1)NCC2 963341949 OYZYABAYNMSNNU-QYGXFBIXSA-N 307.437 4.553 0 1 DJAF Cn1ccc2cc(-c3cnc4cnc(-c5ccccc5)cn34)ccc21 1857607076 HWYGZPQXCGNLQQ-UHFFFAOYSA-N 324.387 4.555 0 1 DJAF CC(C)(C)c1ccc(CN2CCC3(CCCCO3)CC2)cc1 1857652309 RXOPZUPBTAVBAJ-UHFFFAOYSA-N 301.474 4.519 0 1 DJAF CCCO[C@H]1CCCc2nc(Nc3ccc(C)cc3)sc21 1857653095 PFDAUCDRQFBFOU-HNNXBMFYSA-N 302.443 4.999 0 1 DJAF Clc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1 36388235 CZGZRQLXXIVFCZ-QGZVFWFLSA-N 309.840 4.942 0 3 DJAF CCCCCOc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1 14978815 CRZYIJHWMNLUAC-IBGZPJMESA-N 312.409 4.862 0 1 DJAF O=c1cc(-c2ccc(Cl)cc2)oc2cc3occc3c(O)c12 28712684 BPHJZIQKAHOPSK-UHFFFAOYSA-N 312.708 4.565 0 1 DJAF CCCO[C@H](c1ccc(F)cc1)[C@H](OC(C)(C)C)n1ccnc1 45358775 USWHCEOUZYZBSI-SJORKVTESA-N 320.408 4.504 0 1 DJAF CCCC[C@@H](CC)CNCc1coc(-c2ccc(C)cc2)n1 72101669 YNPCUNGSXRLXSD-MRXNPFEDSA-N 300.446 4.956 0 1 DJAF C=CC1=C(C)[C@@H]2O[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 96086171 LYHHJTUWLMOJRZ-HBWRTXEVSA-N 304.474 4.839 0 1 DJAF CC(C)=CCC[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1CO[C@@H](O)[C@@H]12 238753937 ZMYLFMJWFSGDND-UTBUEMAESA-N 304.474 4.840 0 1 DJAF Cc1ccc2ccccc2c1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 586882802 AJQDIFIQVXIWMB-UHFFFAOYSA-N 320.323 4.529 0 1 DJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)Cc1ccccc1)CC2=O 587490170 RXXABDARCYWZMR-VBKZILBWSA-N 324.420 4.557 0 1 DJAF CC(=O)[C@H]1CC=C2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356511359 HFSFNBGQQQIBMQ-MXRBDKCISA-N 316.485 4.515 0 1 DJAF FC(F)Sc1ccc(Nc2ncnc3sccc23)cc1 5898904 DSXMVVKMHORKEG-UHFFFAOYSA-N 309.366 4.750 0 1 DJAF CN(c1ccccc1)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 16951375 LYCDYVURSXYADR-SFTDATJTSA-N 303.405 4.598 0 1 DJAF c1ccc2c(c1)CCN(CCCCc1nc3ccccc3s1)C2 84670854 RUTFYETZGMCUGV-UHFFFAOYSA-N 322.477 4.677 0 1 DJAF C[C@H]1CCC[C@@]23CCN(C=C4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 195050030 VBZDZWBYKYVNKN-NUXXPKPISA-N 323.480 4.764 0 1 DJAF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(C3CCC3)nc2c1 586883825 GVFPLWJQXZJBPG-UHFFFAOYSA-N 308.225 4.868 0 1 DJAF Oc1ccc(-c2cccc(-c3nc4cccc(F)c4[nH]3)c2)cc1 586898488 ONDNDAKYVBKZDP-UHFFFAOYSA-N 304.324 4.742 0 1 DJAF Cc1ncsc1-c1c[nH]cc1-c1nc2c(C)ccc(C)c2[nH]1 587027368 BTZAXJUMBGUHDZ-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF CNc1cc(Cl)ccc1-c1nc2ccc3nc(C)ccc3c2[nH]1 587066162 GONATHDJTTUXOL-UHFFFAOYSA-N 322.799 4.782 0 1 DJAF Cc1ccc(/C=C\c2nc3cc(F)c(F)c(F)c3[nH]2)cc1F 587146469 MVRIKGZONFUUHP-PLNGDYQASA-N 306.262 4.598 0 1 DJAF CC/C(=C/c1nc2cc3cn[nH]c3cc2[nH]1)c1ccc(C)cc1 587965629 CGAMRHIKMHYBAI-LCYFTJDESA-N 302.381 4.698 0 1 DJAF Cc1ccc([C@]2(C3CCC3)NCCc3cc(C)c(F)cc32)cc1C 962381236 XSDADVAJKNNZPN-QFIPXVFZSA-N 323.455 4.940 0 1 DJAF COc1ccccc1-c1cc(-c2ccc(OC(C)C)cc2)[nH]n1 1857544161 OLXAYPABYZRBLL-UHFFFAOYSA-N 308.381 4.540 0 1 DJAF C[C@@H]1C[C@@H](C(=O)Nc2nc3ccc(F)cc3s2)CC(C)(C)C1 1857774571 WSJVSSXUMVRWEQ-GHMZBOCLSA-N 320.433 4.836 0 1 DJAF Oc1ccc([C@H](CNC2CCCCC2)C2CCCCC2)cc1 27767781 VWUKBWRQRSHOKY-HXUWFJFHSA-N 301.474 4.978 0 1 DJAF COc1c(-c2ccccc2)c(O)cc2c1oc1ccc(O)cc12 43196827 FVTUMUWNJJPGSO-UHFFFAOYSA-N 306.317 4.673 0 1 DJAF O=C(O)c1ccccc1Nc1ccc(Cc2ccccc2)cc1 62260211 XUDRCEYFTMECCG-UHFFFAOYSA-N 303.361 4.719 0 1 DJAF COc1cc(/C=C\c2cc3ccccc3o2)cc(OC)c1OC 95561956 KGQOYGBSVPZZNQ-HJWRWDBZSA-N 310.349 4.629 0 1 DJAF Cc1n[nH]c2c1[C@H](c1ccccc1)C1=C(O)CC(C)(C)CC1=N2 100641970 RMOGVYWVBUZBNW-INIZCTEOSA-N 307.397 4.568 0 1 DJAF Cc1c(F)ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c12 587079698 FXEDHQRGFINSIN-UHFFFAOYSA-N 313.763 4.667 0 1 DJAF CC[C@H](Oc1ccccc1F)c1nc2cccc(Cl)c2[nH]1 587155912 OHTSRWSTDUBMCC-ZDUSSCGKSA-N 304.752 4.886 0 1 DJAF BrC1=CC[C@H](c2cc3c4c(cccc4n2)CC3)CC1 587208847 CDGPXLGXLSHMIU-NSHDSACASA-N 314.226 4.880 0 1 DJAF CC/C=C\CCCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445186 IRAUWWODBOPQBY-PPPANMTLSA-N 314.425 4.728 0 1 DJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(CC)c1)CC2=O 587491680 YHRKTIWRMPAQCV-OAQYLSRUSA-N 324.420 4.788 0 1 DJAF CC/C=C\C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821557 VTDPCPMGYVBORM-KXQOAOKJSA-N 312.226 4.520 0 1 DJAF CC/C(=C/c1nc2cc(F)cc(C(=O)O)c2[nH]1)c1ccc(C)cc1 587968915 WOLGJALOVBKLEJ-WQLSENKSSA-N 324.355 4.659 0 1 DJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc3ccccc3[nH]2)N1 962955092 RRVULIPJSYOHPR-SPLOXXLWSA-N 315.420 4.663 0 1 DJAF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(OC)CCC[C@@]21C 2356619983 AUWQRTXEPNHMRJ-OMZCGLGVSA-N 306.490 4.881 0 1 DJAF COc1cc(C(C)=O)c(O)c(CC=C(C)CCC=C(C)C)c1O 2356688271 UBVOUGWINJMMIW-UHFFFAOYSA-N 318.413 4.544 0 1 DJAF CNCC[C@H](Oc1cccc2ccccc12)c1cccc(OC)c1 13588081 IEMZWXPJSYEEOM-FQEVSTJZSA-N 321.420 4.578 0 1 DJAF O=C(O)Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1 14978969 YHPFCGYBRIHRNU-UHFFFAOYSA-N 317.388 4.593 0 1 DJAF Cc1ccc(Oc2cc(C)c(Cl)c(C)c2)c(CC(=O)O)c1 28767755 KSKBSWUQXHXPSX-UHFFFAOYSA-N 304.773 4.685 0 1 DJAF Cc1csc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1 95583410 IJGWEVGJJBQARB-GOSISDBHSA-N 320.417 4.828 0 1 DJAF c1ccc(CNc2ccc3nc(-c4ccccc4)oc3n2)cc1 96911323 SBQLETMUGONLNB-UHFFFAOYSA-N 301.349 4.502 0 1 DJAF Cc1ccc2nc(CCCCCCCCCCCO)[nH]c2c1 586894645 PYAFQVFGARLHLC-UHFFFAOYSA-N 302.462 4.917 0 1 DJAF CCc1ccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587149531 HXNJBWNKBLYDBG-SNVBAGLBSA-N 302.324 4.544 0 1 DJAF CC/C=C/C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817243 AOTLFARHYYLNTJ-NGJZLQKBSA-N 312.226 4.520 0 1 DJAF CSc1nn2cc(-c3cc4ccc(C)c(C)c4o3)nc2s1 653678289 ZAMAJIUNCXWVLK-UHFFFAOYSA-N 315.423 4.543 0 1 DJAF COc1cc2ccc(OC)c3c2c(c1-c1ccccc1)[C@@H](O)CC3 2356636482 JVSRXOPVLSBOLX-INIZCTEOSA-N 320.388 4.504 0 1 DJAF CN(C)CCC[C@]1(c2ccccc2)OC(C)(C)c2ccccc21 5765934 JMKKUONSGMKXDD-OAQYLSRUSA-N 309.453 4.537 0 1 DJAF CCc1n[nH]c(CC)c1CCCCCCOc1ccccc1 27849837 SLMVXPAHHNQHPP-UHFFFAOYSA-N 300.446 4.716 0 1 DJAF COc1c(C)cnc(CC[C@@]2(C)Nc3ccccc3S2)c1C 29544186 ZDBZSVUOKDIEDL-SFHVURJKSA-N 314.454 4.574 0 1 DJAF O=C(c1ccccc1)[C@@H](OCc1ccccc1)c1ccccc1 34160110 XVFXMRHAXWDKSU-NRFANRHFSA-N 302.373 4.827 0 1 DJAF CCCCCCOc1ccc(C(=O)CCN2C[C@H]2C)c(Cl)c1 43021680 QNRWGEATYXBJGY-QMRFKDRMSA-N 323.864 4.576 0 1 DJAF CC(C)=CCc1cc(O)cc2cc(-c3cc(O)cc(O)c3)oc12 95909519 GZWARWSOKSZORD-UHFFFAOYSA-N 310.349 4.725 0 1 DJAF biogenic,in-vitro CC(C)(C)Cc1csc(N)c1C(=O)c1cccc(Cl)c1 103229444 SPNGKGTUQNUDIA-UHFFFAOYSA-N 307.846 4.803 0 1 DJAF COc1cc(-c2ccc(-c3ccccc3)o2)cc(OC)c1OC 199762700 BRDIEHYKLOEJQW-UHFFFAOYSA-N 310.349 4.639 0 1 DJAF CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO 238767814 XAZCVYBQUAKENY-JWWIWJDOSA-N 306.490 4.763 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C 253979385 ORNBQBCIOKFOEO-JPSLMIEHSA-N 316.485 4.515 0 1 DJAF C[C@@H]1CCCc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989844 GBONYMQMKKXMSR-LLVKDONJSA-N 315.372 4.592 0 1 DJAF COC(C)(C)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587096598 LXSKZLRYMVGJBK-UHFFFAOYSA-N 317.388 4.636 0 1 DJAF CCCCC[C@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444617 WKHDRQYYIIQVDQ-QRWLVFNGSA-N 316.441 4.808 0 1 DJAF Fc1ccc2c(-c3nc4ccccc4[nH]3)c(C(F)(F)F)[nH]c2c1 587634328 ZBJRHIIGZGECOY-UHFFFAOYSA-N 319.261 4.869 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3cc(Cl)cc(F)c3[nH]2)c1 587931815 OISJLJFRPLUIPQ-JTQLQIEISA-N 318.779 4.710 0 1 DJAF Cc1ncn(-c2ccc(Cl)cc2)c1-c1c(F)cccc1F 1772627983 WOPFHYIOHGTINN-UHFFFAOYSA-N 304.727 4.779 0 1 DJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857561210 QWVWXRKHAXWWSV-MTUNSFAGSA-N 316.485 4.515 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@](C)(O)C=C[C@H]1C(C)C 2356382002 JDHFPLQEBDVGBA-NSHGMRRFSA-N 320.473 4.574 0 1 DJAF CC(=CC(=O)O)CC[C@@]1(CO)[C@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356476466 JPYCZNZJJGAYJR-BWPNAZKDSA-N 320.473 4.569 0 1 DJAF Oc1cccc(Nc2nccc3[nH]c(-c4ccccc4)cc23)c1 74386919 RTZANFDVZDPVMT-UHFFFAOYSA-N 301.349 4.679 0 3 DJAF CNCC[C@H](Oc1cccc2ccccc12)c1ccccc1C 13588073 ABARJWHHNCOEQT-NRFANRHFSA-N 305.421 4.878 0 1 DJAF C1=C(c2ccc(C3CCCC3)cc2)N2CCN=C2c2ccccc21 26476684 AMABXSGZFWGYCG-UHFFFAOYSA-N 314.432 4.918 0 1 DJAF COc1cc(-c2nc(C)nc3[nH]c(C)cc23)c(Cl)cc1Cl 71341207 KKSXYVCGRGBHJZ-UHFFFAOYSA-N 322.195 4.557 0 1 DJAF Cc1ccc([C@H](C)NCc2coc(-c3ccccc3C)n2)cc1 72183654 ZRKQRLYJACRANC-INIZCTEOSA-N 306.409 4.809 0 1 DJAF S=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 95582682 SLGDMPYQLCTMDZ-UHFFFAOYSA-N 323.417 4.666 0 1 DJAF O=C1[C@]2(CC[C@]13C[C@@H]3c1ccc(F)cc1)C[C@@H]2c1ccc(F)cc1 203695144 JYSHBIPHYRHWJY-VURPSTOHSA-N 324.370 4.975 0 1 DJAF Oc1c(-c2nc3cc4ccccc4cc3[nH]2)ccc2c1CCCC2 586898098 LRZDHTSIFRQCQL-UHFFFAOYSA-N 314.388 4.968 0 1 DJAF Clc1ccccc1NCc1nc2ccc3c(c2[nH]1)CCCC3 587062863 XKASVZWRAHMSMA-UHFFFAOYSA-N 311.816 4.707 0 1 DJAF CCOc1ccccc1-c1cccc(-c2nc3cccnc3[nH]2)c1 587780705 YYWZJTOGNOHAJL-UHFFFAOYSA-N 315.376 4.691 0 1 DJAF CC(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)c2ccoc12 61903980 MTDXNGWQUUDXHZ-UHFFFAOYSA-N 315.319 4.516 0 3 DJAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC(=O)CC(C)(C)[C@@H]1CC2 13302098 WESICSBSAXPWBW-AZUAARDMSA-N 300.442 4.725 0 1 DJAF biogenic CC1=CCC2=C(C)CC[C@H]([C@H](C)CCC(=O)C(C)C)[C@@H](O)[C@@H]12 14502260 HXCYOOITWWXZRA-SIKIZQCASA-N 304.474 4.681 0 1 DJAF biogenic Cn1cc(-c2ccccc2)c([C@@H](c2ccccc2)n2ccnc2)c1 28241498 MQMCCAPTWMWUFG-OAQYLSRUSA-N 313.404 4.526 0 1 DJAF CC1(C)CC[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]12 29487558 XUVGLDLMWDJMST-QFCZJPRCSA-N 314.469 4.635 0 1 DJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@H]32)C1 255209402 FLCAHAJJOOEIKL-WDYSCTGBSA-N 302.458 4.533 0 1 DJAF CCOCc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)o1 586903025 LBQCDXFHFNBPKC-UHFFFAOYSA-N 311.168 4.666 0 1 DJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(C)cc(C)cc3[nH]2)n1 587080161 NDJVTHZNJZAVDZ-NSHDSACASA-N 302.809 4.668 0 1 DJAF COc1cccc(-c2cc([C@H](C)O)nc3c2oc2ccccc23)c1 587366237 NAWGITFJJIIFLX-LBPRGKRZSA-N 319.360 4.710 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C(C)C)cc1)O2 587406178 QNPIVXAPYAMEBF-HXUWFJFHSA-N 309.409 4.581 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2ccc(C(C)(C)C)nc2[nH]1 587955907 WKEQCGFPMRGMPH-UHFFFAOYSA-N 307.441 4.890 0 1 DJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C 2356459378 JXWIRRRZGAWCPK-DKYLXPRQSA-N 316.441 4.617 0 1 DJAF CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)O)CCC[C@@]1(C)O2 15194892 GCTKCJZLGLQMMV-YSIASYRMSA-N 316.441 4.785 0 1 DJAF biogenic CCCCc1nc2cc(C)ccc2c2nc(-c3ccccc3)nn12 27212784 FUILGHGNKWLVDT-UHFFFAOYSA-N 316.408 4.596 0 1 DJAF Cc1cccc([C@@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)c1 29151435 UOLWCOILHIFXLL-SFHVURJKSA-N 302.373 4.898 0 1 DJAF CCC(=O)[C@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@H]2CC[C@H]1N2C 100792676 IPNBFKHSLCHSJS-XVJMICLVSA-N 321.464 4.694 0 1 DJAF Cc1n[nH]c2c1[C@@H](c1cccs1)C1=C(O)CC(C)(C)CC1=N2 101895265 NMANVLJNTCKPBS-OAHLLOKOSA-N 313.426 4.630 0 1 DJAF c1cc2c3c(c1)OC[C@H](c1ccc4ccccc4c1)N3CCC2 103283389 XYQYYNLZXMMEST-LJQANCHMSA-N 301.389 4.726 0 1 DJAF Fc1ccccc1Nc1ncnc2ccc(-c3cncs3)cc12 299851103 FHCMCSXXDOVYLW-UHFFFAOYSA-N 322.368 4.636 0 1 DJAF Cc1cc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2cc1F 587095253 TUKCZFUUTBQOSI-UHFFFAOYSA-N 322.305 4.928 0 1 DJAF Cc1cncc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c12 587144834 CPQPJGYSPPFLMY-UHFFFAOYSA-N 317.367 4.663 0 1 DJAF Cc1cc(C)cc(OCc2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587564030 FKVBTDSBESHOOL-UHFFFAOYSA-N 322.742 4.690 0 1 DJAF CCOc1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)ccc1C 587778717 QMORGJWJUCQXQC-UHFFFAOYSA-N 320.314 4.956 0 1 DJAF CCOc1cc(-c2cccc(F)c2)nn1-c1cccc(Cl)c1 587871185 PTGURBANQYFHTF-UHFFFAOYSA-N 316.763 4.731 0 1 DJAF CC(/C=C\c1c(C)cc(O)c(C)c1C)=C\C=C\C(C)=C\C(=O)O 685933134 CAAFTBWHFUPDGX-QQSLCCDLSA-N 312.409 4.864 0 1 DJAF in-vivo c1ccc(-c2cc([C@@H]3COC4(CCCCC4)O3)n(C3CC3)n2)cc1 1857567777 RCSPCUHTXCIYTJ-IBGZPJMESA-N 324.424 4.633 0 1 DJAF O=S(=NSC(F)(F)F)(c1ccccc1)c1ccccc1 1857568286 PXBYTACXZCOVKH-UHFFFAOYSA-N 317.357 4.741 0 1 DJAF CCCCCC=CCC=CCCCCCC[C@H](O)C(=O)OC 2356596045 CIOUQKGNHMSZRR-SFHVURJKSA-N 310.478 4.944 0 1 DJAF CN1CC=C(c2c[nH]c3ccc(-c4ccc(F)cc4)cc23)CC1 13731930 ZEULFOJMAYGJNV-UHFFFAOYSA-N 306.384 4.693 0 1 DJAF [18F]CC[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 102897700 LDFPQKADFLEDQV-LZJYEXCQSA-N 324.430 4.609 0 1 DJAF C/C(=C\CO)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@H]1C 238778572 HSJZBWSHLZFUSH-OWHFDWFOSA-N 320.473 4.569 0 1 DJAF CO[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 253694288 BBWNGNWLDMFXAW-UNQWTFHNSA-N 302.458 4.533 0 1 DJAF Cc1cc(C)c2[nH]c(-c3c[nH]cc3-c3csc(C)n3)nc2c1 587021450 NPEBSXGFXMFVNA-UHFFFAOYSA-N 308.410 4.607 0 1 DJAF CCCc1c(O)ccc2c1OC1(CC2=O)[C@H](C)CCC[C@H]1C 587477598 DQIFWDALBTXWAM-CHWSQXEVSA-N 302.414 4.505 0 1 DJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1C(C)C)CC2=O 587480369 JRALEDGXKIEHTG-HNAYVOBHSA-N 302.414 4.505 0 1 DJAF Cc1[nH]c2cccc(F)c2c1-n1nc(C(F)(F)F)cc1C1CC1 587633831 LNADVGPNNOPNSR-UHFFFAOYSA-N 323.293 4.697 0 1 DJAF COc1cccc([C@@H](C)Cc2nc3ccc(Cl)c(C)c3[nH]2)c1 587931978 QBYDXOJDWXHOPN-NSHDSACASA-N 314.816 4.880 0 1 DJAF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@H](O)[C@@H](CCCO)[C@@]3(C)CC[C@H]12 621430958 VDZZBWDUBJTRCE-WHHPXKAQSA-N 322.533 4.779 0 1 DJAF O=C(CCC1CCCC1)Nc1cc(-c2ccccc2)ccc1O 1857612312 MXBIDRTVQTZCSA-UHFFFAOYSA-N 309.409 4.968 0 1 DJAF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]21CCO1 2356534665 HKZWMSPWKAUXGZ-NBUKQQEXSA-N 316.485 4.757 0 1 DJAF CC(=CCO)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]21 2356549908 IOJVPVSNCYHILP-QOJCHSLYSA-N 320.473 4.569 0 1 DJAF COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccccc3OC[C@H]21 2356696702 MKIHYOVWIQYBNY-UTKZUKDTSA-N 322.404 4.814 0 1 DJAF C[C@@H]1C[C@@]2(C)[C@H]3CCC4=C(CC[C@]4(C)CO)[C@H]3CC[C@@H]2CC1=O 2356873927 YKELUTWGCGLPTM-HHXYFKOISA-N 316.485 4.517 0 1 DJAF FC(F)(F)c1ccc(-c2nc3ccccc3n3cncc23)cc1 205863346 VOVJDUVSCGZAER-UHFFFAOYSA-N 313.282 4.568 0 3 DJAF Oc1ccc(C2=C(c3ccccc3)c3ccc(O)cc3C2)cc1 13673467 MJQZCFXKRKGVJK-UHFFFAOYSA-N 300.357 4.613 0 1 DJAF Cc1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1 13673477 YIFNILRPNDYIBP-UHFFFAOYSA-N 314.384 4.921 0 1 DJAF in-vivo CCCCc1ccc(CCOc2ncnc3ccccc23)cc1 28950599 FTEYKYDZOQVLEL-UHFFFAOYSA-N 306.409 4.594 0 1 DJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(Cl)cc1 49071281 PWGMGXOCMBFCFO-UHOFOFEASA-N 309.837 4.889 0 1 DJAF CC1=C(c2ccccc2)N2C(=N[C@@H]3c4ccccc4CC[C@@H]32)S1 49589863 YPRUIGBGUYVZBV-ZWKOTPCHSA-N 318.445 4.850 0 1 DJAF COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@H]1C2 101094812 IRXJTICYJMCEDR-ROUUACIJSA-N 304.389 4.710 0 1 DJAF Fc1ncc([C@H]2C[C@@H]3N[C@@H]2c2ccccc23)cc1-c1ccccc1 169363944 CZYVZKBXPYWXIG-YZGWKJHDSA-N 316.379 4.761 0 1 DJAF C=Cc1ccc(-c2nc3c(C)c(Br)ccc3[nH]2)cc1 586882158 VEDNQNHBHTZVSN-UHFFFAOYSA-N 313.198 4.944 0 1 DJAF Fc1c(Cl)cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F 586883864 MCOGCKDAAQTGOZ-DSEUGIAESA-N 322.786 4.962 0 1 DJAF Cc1ccc(-c2nc(-c3nc4ccc(F)c(C)c4[nH]3)cs2)o1 587016853 OQTSFTGRXMLNQI-UHFFFAOYSA-N 313.357 4.702 0 1 DJAF COc1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1 587052690 IHKAQAKNMHSDDV-UHFFFAOYSA-N 323.783 4.683 0 1 DJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cncc(Cl)c2[nH]1 587065855 AFYXDUFKFJWHPW-SECBINFHSA-N 322.195 4.713 0 1 DJAF Cc1cc(Cl)ccc1OCCCc1nc2ccccc2[nH]1 587065903 DFILDVLPFVQDDJ-UHFFFAOYSA-N 300.789 4.536 0 1 DJAF FC(F)(F)c1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587210647 UGBSBWZBTBXYIK-UHFFFAOYSA-N 311.306 4.923 0 1 DJAF Cc1cccc(F)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508124 SBMAFKBMNZXYGS-GOSISDBHSA-N 310.368 4.719 0 1 DJAF CCC[C@@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3 587516591 YKKIXATXLBYQGL-NRFANRHFSA-N 321.420 4.621 0 1 DJAF CC[C@@]1(c2ccc(C)o2)CC(=O)c2ccc3c(c2O1)CCCC3 587529365 ANSIOYNUMKNYGU-FQEVSTJZSA-N 310.393 4.738 0 1 DJAF Cc1ccccc1C(C)(C)c1nc2cc(C(F)(F)F)ncc2[nH]1 587956181 YWANANSIHWTPGO-UHFFFAOYSA-N 319.330 4.611 0 1 DJAF O=c1c2c([nH]c3ccccc13)-c1ccccc1NC21CCCCC1 209982628 BEXPDVKVDROONH-UHFFFAOYSA-N 316.404 4.780 0 3 DJAF CN(C/C=C/c1ccc(O)cc1)Cc1cccc2ccccc12 1492814 DNXVRBFOLIHVGF-AATRIKPKSA-N 303.405 4.691 0 1 DJAF CN(C)CCSc1nc2ccccc2cc1C1CCCC1 26380939 DMORDKULJMSMRC-UHFFFAOYSA-N 300.471 4.546 0 1 DJAF Clc1cnc2nc1Nc1cccc(c1)CCc1cccc(c1)N2 73198260 CKFWQMKTWDFRPE-UHFFFAOYSA-N 322.799 4.716 0 1 DJAF COc1ccc(C(F)(F)F)cc1C(=O)[C@@H]1CCc2ccccc21 87613259 HGPLUQVXNNJAAS-CQSZACIVSA-N 320.310 4.627 0 1 DJAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[C@]3(CC[C@@H]12)C[C@@]45C 100881984 FLGAFUAMEXILLB-KWCFOIOVSA-N 302.458 4.730 0 1 DJAF c1ccc(CC2CCN(C3CCc4ccccc4CC3)CC2)cc1 299840645 VWLUFYCJZSWCQR-UHFFFAOYSA-N 319.492 4.889 0 1 DJAF CCc1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1 587023289 HSYLPFROXFICNJ-UHFFFAOYSA-N 305.406 4.916 0 1 DJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1 587114601 UZSDMRBBOSTUQJ-NSHDSACASA-N 304.315 4.928 0 1 DJAF CC(C)(C)c1cccc2nc(-c3cc(F)cc(F)c3O)[nH]c12 587134979 YUQLERFQVDFDSS-UHFFFAOYSA-N 302.324 4.511 0 1 DJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)cc(F)c3[nH]2)c1 587161079 JQOCSFYIRRGTKQ-NEPJUHHUSA-N 304.727 4.766 0 1 DJAF COc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1Cl 587162358 WGIGPCSXLAIMDE-RYUDHWBXSA-N 316.763 4.635 0 1 DJAF COc1cc2nc(-c3ccc4ccccc4c3N)[nH]c2cc1Cl 587254363 NOJFCRHQLQWKGW-UHFFFAOYSA-N 323.783 4.627 0 1 DJAF CCCc1ccc([C@]2(CC)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404363 WVVYVISOOUHMKF-NRFANRHFSA-N 323.436 4.800 0 1 DJAF O=C1C[C@H](c2csc(Cl)c2)Oc2c1ccc1c2CCCC1 587531924 NQFLAHPFFPFJLT-OAHLLOKOSA-N 318.825 4.987 0 1 DJAF Cc1csc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587532233 PADSKBKGGHHLKI-LJQANCHMSA-N 312.434 4.816 0 1 DJAF CCN(CC)C/C=C(\c1ccc(Cl)cc1)c1ccccn1 169349842 MGCIUWVGTGEEQE-SFQUDFHCSA-N 300.833 4.509 0 1 DJAF C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](N=O)C[C@H]3[C@@H]1CC[C@H]2N=O 169727093 FGNHALFNJPORNG-XCESXACESA-N 314.385 4.648 0 1 DJAF Fc1cccc(C2(F)CC(c3nc4cc(F)cc(F)c4[nH]3)C2)c1 587131500 KZYIFDOOWPNWTF-UHFFFAOYSA-N 320.289 4.723 0 1 DJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1oc3cc(C)ccc3c1C)O2 587415003 XLPWWKMLLDXBBG-SFHVURJKSA-N 321.376 4.647 0 1 DJAF C[C@H]1C[C@H](C(=O)Nc2nc3cccc(F)c3s2)CC(C)(C)C1 1857652516 CRCIJIKCRIRANW-QWRGUYRKSA-N 320.433 4.836 0 1 DJAF CCC=CCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356664813 JMRZWEJGSYZVKI-WMZOPIPTSA-N 308.462 4.696 0 1 DJAF CC1=CCCC(C)=CC[C@@H](C(C)(C)O)CC[C@](C)(O)C=CC1 2356675783 FCDLTPAUPWEQQW-UYAOXDASSA-N 306.490 4.928 0 1 DJAF CC1=CC[C@H](O)C(C)=C[C@@H]2[C@@H](CC[C@H](C)CC(=O)C1)C2(C)C 2356820079 FHZRKZOSEOXBAJ-CJODITQLSA-N 304.474 4.681 0 1 DJAF O=C(c1ccccc1)[C@](F)(Cc1ccccc1)c1ccccc1 230513967 GLRWDMCCNQBNBG-NRFANRHFSA-N 304.364 4.977 0 3 DJAF